DBCSR| CPU Multiplication driver BLAS DBCSR| Multrec recursion limit 512 DBCSR| Multiplication stack size 1000 DBCSR| Maximum elements for images UNLIMITED DBCSR| Multiplicative factor virtual images 1 DBCSR| Use multiplication densification T DBCSR| Multiplication size stacks 3 DBCSR| Use memory pool for CPU allocation F DBCSR| Number of 3D layers SINGLE DBCSR| Use MPI memory allocation F DBCSR| Use RMA algorithm F DBCSR| Use Communication thread T DBCSR| Communication thread load 87 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 108 DBCSR| OMP: Current number of threads 1 DBCSR| OMP: Max number of threads 1 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-06-07 04:10:04.432 ***** ** *** *** ** PROGRAM STARTED ON acc104 ** **** ****** PROGRAM STARTED BY icre12895 ***** ** ** ** ** PROGRAM PROCESS ID 89786 **** ** ******* ** PROGRAM STARTED IN /ws/icre12/copy/AIMD/NONE-WITHOUT/CON T/Continue CP2K| version string: CP2K version 8.1 CP2K| source code revision number: git:0b61f2f CP2K| cp2kflags: omp fftw3 elpa parallel mpi3 scalapack CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Wed Mar 9 08:35:11 CET 2022 CP2K| Program compiled on acc101 CP2K| Program compiled for Linux-x86-64-gfortran-turg CP2K| Data directory path /home/icre12895/cp2k/data CP2K| Input file name AU_AIMD-MD.REST-1.restart GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_MOLOPT GLOBAL| Potential file name GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name AU_AIMD GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. ELPA GLOBAL| Run type MD GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 108 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6254 CPU @ 3.10GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 196524180 196516100 196524180 196518793 MEMORY| MemFree 186659764 186659764 186791652 186745541 MEMORY| Buffers 585704 557160 585704 569072 MEMORY| Cached 1246480 1151972 1246480 1185277 MEMORY| Slab 462616 462616 490804 474745 MEMORY| SReclaimable 253452 253452 260916 257693 MEMORY| MemLikelyFree 188745400 188745400 188772096 188757584 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 152 - Shell sets: 152 - Shells: 1048 - Primitive Cartesian functions: 760 - Cartesian basis functions: 4432 - Spherical basis functions: 3704 Maximum angular momentum of- Orbital basis functions: 3 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 4 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 Au 79 0.000000 0.000000 0.000000 11.0000 196.9666 2 1 Au 79 0.000000 2.950430 0.000000 11.0000 196.9666 3 1 Au 79 0.000000 5.900860 0.000000 11.0000 196.9666 4 1 Au 79 8.851290 0.000000 0.000000 11.0000 196.9666 5 1 Au 79 8.851290 2.950430 0.000000 11.0000 196.9666 6 1 Au 79 8.851290 5.900860 0.000000 11.0000 196.9666 7 1 Au 79 0.000000 8.851290 0.000000 11.0000 196.9666 8 1 Au 79 0.000000 11.801720 0.000000 11.0000 196.9666 9 1 Au 79 0.000000 14.752150 0.000000 11.0000 196.9666 10 1 Au 79 8.851290 8.851290 0.000000 11.0000 196.9666 11 1 Au 79 8.851290 11.801720 0.000000 11.0000 196.9666 12 1 Au 79 8.851290 14.752150 0.000000 11.0000 196.9666 13 1 Au 79 2.458690 1.475210 0.695420 11.0000 196.9666 14 1 Au 79 2.458690 4.425650 0.695420 11.0000 196.9666 15 1 Au 79 2.458690 7.376070 0.695420 11.0000 196.9666 16 1 Au 79 11.309980 1.475210 0.695420 11.0000 196.9666 17 1 Au 79 11.309980 4.425650 0.695420 11.0000 196.9666 18 1 Au 79 11.309980 7.376070 0.695420 11.0000 196.9666 19 1 Au 79 2.458690 10.326500 0.695420 11.0000 196.9666 20 1 Au 79 2.458690 13.276940 0.695420 11.0000 196.9666 21 1 Au 79 2.458690 16.227360 0.695420 11.0000 196.9666 22 1 Au 79 11.309980 10.326500 0.695420 11.0000 196.9666 23 1 Au 79 11.309980 13.276940 0.695420 11.0000 196.9666 24 1 Au 79 11.309980 16.227360 0.695420 11.0000 196.9666 25 1 Au 79 4.917380 0.000000 1.390850 11.0000 196.9666 26 1 Au 79 4.917380 2.950430 1.390850 11.0000 196.9666 27 1 Au 79 4.917380 5.900860 1.390850 11.0000 196.9666 28 1 Au 79 13.768670 0.000000 1.390850 11.0000 196.9666 29 1 Au 79 13.768670 2.950430 1.390850 11.0000 196.9666 30 1 Au 79 13.768670 5.900860 1.390850 11.0000 196.9666 31 1 Au 79 4.917380 8.851290 1.390850 11.0000 196.9666 32 1 Au 79 4.917380 11.801720 1.390850 11.0000 196.9666 33 1 Au 79 4.917380 14.752150 1.390850 11.0000 196.9666 34 1 Au 79 13.768670 8.851290 1.390850 11.0000 196.9666 35 1 Au 79 13.768670 11.801720 1.390850 11.0000 196.9666 36 1 Au 79 13.768670 14.752150 1.390850 11.0000 196.9666 37 1 Au 79 7.376070 1.475210 2.086270 11.0000 196.9666 38 1 Au 79 7.376070 4.425650 2.086270 11.0000 196.9666 39 1 Au 79 7.376070 7.376070 2.086270 11.0000 196.9666 40 1 Au 79 16.227360 1.475210 2.086270 11.0000 196.9666 41 1 Au 79 16.227360 4.425650 2.086270 11.0000 196.9666 42 1 Au 79 16.227360 7.376070 2.086270 11.0000 196.9666 43 1 Au 79 7.376070 10.326500 2.086270 11.0000 196.9666 44 1 Au 79 7.376070 13.276940 2.086270 11.0000 196.9666 45 1 Au 79 7.376070 16.227360 2.086270 11.0000 196.9666 46 1 Au 79 16.227360 10.326500 2.086270 11.0000 196.9666 47 1 Au 79 16.227360 13.276940 2.086270 11.0000 196.9666 48 1 Au 79 16.227360 16.227360 2.086270 11.0000 196.9666 49 1 Au 79 0.983480 0.000000 2.781690 11.0000 196.9666 50 1 Au 79 0.983480 2.950430 2.781690 11.0000 196.9666 51 1 Au 79 0.983480 5.900860 2.781690 11.0000 196.9666 52 1 Au 79 9.834770 0.000000 2.781690 11.0000 196.9666 53 1 Au 79 9.834770 2.950430 2.781690 11.0000 196.9666 54 1 Au 79 9.834770 5.900860 2.781690 11.0000 196.9666 55 1 Au 79 0.983480 8.851290 2.781690 11.0000 196.9666 56 1 Au 79 0.983480 11.801720 2.781690 11.0000 196.9666 57 1 Au 79 0.983480 14.752150 2.781690 11.0000 196.9666 58 1 Au 79 9.834770 8.851290 2.781690 11.0000 196.9666 59 1 Au 79 9.834770 11.801720 2.781690 11.0000 196.9666 60 1 Au 79 9.834770 14.752150 2.781690 11.0000 196.9666 61 1 Au 79 3.442170 1.475210 3.477110 11.0000 196.9666 62 1 Au 79 3.442170 4.425650 3.477110 11.0000 196.9666 63 1 Au 79 3.442170 7.376070 3.477110 11.0000 196.9666 64 1 Au 79 12.293460 1.475210 3.477110 11.0000 196.9666 65 1 Au 79 12.293460 4.425650 3.477110 11.0000 196.9666 66 1 Au 79 12.293460 7.376070 3.477110 11.0000 196.9666 67 1 Au 79 3.442170 10.326500 3.477110 11.0000 196.9666 68 1 Au 79 3.442170 13.276940 3.477110 11.0000 196.9666 69 1 Au 79 3.442170 16.227360 3.477110 11.0000 196.9666 70 1 Au 79 12.293460 10.326500 3.477110 11.0000 196.9666 71 1 Au 79 12.293460 13.276940 3.477110 11.0000 196.9666 72 1 Au 79 12.293460 16.227360 3.477110 11.0000 196.9666 73 1 Au 79 5.746535 0.094215 4.806718 11.0000 196.9666 74 1 Au 79 7.951006 1.437802 4.978598 11.0000 196.9666 75 1 Au 79 5.982540 5.769482 4.243450 11.0000 196.9666 76 1 Au 79 16.378524 -1.276653 5.088502 11.0000 196.9666 77 1 Au 79 15.299684 2.110143 5.000652 11.0000 196.9666 78 1 Au 79 15.038871 6.333493 4.673865 11.0000 196.9666 79 1 Au 79 5.786820 8.653810 4.723231 11.0000 196.9666 80 1 Au 79 6.004422 11.624369 4.334651 11.0000 196.9666 81 1 Au 79 5.753086 14.681343 4.146521 11.0000 196.9666 82 1 Au 79 15.752843 9.422450 4.725330 11.0000 196.9666 83 1 Au 79 13.711685 14.317742 5.920557 11.0000 196.9666 84 1 Au 79 14.738749 16.152214 7.702161 11.0000 196.9666 85 1 Au 79 10.756558 3.283065 5.845601 11.0000 196.9666 86 1 Au 79 8.466845 4.389079 5.074695 11.0000 196.9666 87 1 Au 79 8.301732 7.203947 4.750849 11.0000 196.9666 88 1 Au 79 20.829999 2.031784 7.212468 11.0000 196.9666 89 1 Au 79 18.583839 2.223521 5.554745 11.0000 196.9666 90 1 Au 79 17.907442 7.207297 5.186126 11.0000 196.9666 91 1 Au 79 8.319962 10.214722 4.740092 11.0000 196.9666 92 1 Au 79 8.143699 13.355278 5.054053 11.0000 196.9666 93 1 Au 79 9.251414 15.715793 7.100271 11.0000 196.9666 94 1 Au 79 17.579338 11.315837 5.455097 11.0000 196.9666 95 1 Au 79 14.782266 12.167617 4.481731 11.0000 196.9666 96 1 Au 79 19.129666 16.575294 5.836086 11.0000 196.9666 97 1 Au 79 6.685172 -1.659730 7.092851 11.0000 196.9666 98 1 Au 79 5.448236 2.820962 4.924720 11.0000 196.9666 99 1 Au 79 7.803138 3.921776 7.737128 11.0000 196.9666 100 1 Au 79 11.052339 0.114611 5.574960 11.0000 196.9666 101 1 Au 79 13.482268 2.681948 8.112022 11.0000 196.9666 102 1 Au 79 11.025238 6.243460 5.740728 11.0000 196.9666 103 1 Au 79 3.683202 11.830235 5.963696 11.0000 196.9666 104 1 Au 79 6.169175 10.454064 9.565206 11.0000 196.9666 105 1 Au 79 4.307268 14.445046 6.596343 11.0000 196.9666 106 1 Au 79 11.260508 9.668178 6.415091 11.0000 196.9666 107 1 Au 79 9.391210 11.611946 6.770771 11.0000 196.9666 108 1 Au 79 10.917316 14.456799 5.480744 11.0000 196.9666 109 1 Au 79 5.146979 4.266093 7.439761 11.0000 196.9666 110 1 Au 79 2.221590 4.677965 7.421821 11.0000 196.9666 111 1 Au 79 4.237031 6.962797 8.858800 11.0000 196.9666 112 1 Au 79 16.668040 0.790299 6.920189 11.0000 196.9666 113 1 Au 79 9.385572 7.805165 7.452563 11.0000 196.9666 114 1 Au 79 13.567621 8.306153 5.992689 11.0000 196.9666 115 1 Au 79 1.794417 7.460558 7.874167 11.0000 196.9666 116 1 Au 79 3.360528 13.133681 8.798798 11.0000 196.9666 117 1 Au 79 6.432394 12.811506 7.156056 11.0000 196.9666 118 1 Au 79 14.466818 8.384715 8.771434 11.0000 196.9666 119 1 Au 79 12.199896 11.995322 6.032043 11.0000 196.9666 120 1 Au 79 11.877868 17.807106 9.171780 11.0000 196.9666 121 1 Au 79 9.276894 1.198461 7.421091 11.0000 196.9666 122 1 Au 79 6.593337 1.139750 7.630575 11.0000 196.9666 123 1 Au 79 5.920174 3.721817 9.895317 11.0000 196.9666 124 1 Au 79 18.191054 -2.091710 8.728937 11.0000 196.9666 125 1 Au 79 16.206602 3.607903 7.405703 11.0000 196.9666 126 1 Au 79 17.380387 4.500623 5.104648 11.0000 196.9666 127 1 Au 79 6.450820 7.433399 10.131192 11.0000 196.9666 128 1 Au 79 4.307208 9.086750 7.065395 11.0000 196.9666 129 1 Au 79 7.233286 9.713557 7.163127 11.0000 196.9666 130 1 Au 79 16.765435 9.540545 7.766253 11.0000 196.9666 131 1 Au 79 14.470066 10.601703 6.879079 11.0000 196.9666 132 1 Au 79 15.945236 13.702038 6.951417 11.0000 196.9666 133 1 Au 79 1.436488 1.514795 8.936055 11.0000 196.9666 134 1 Au 79 3.774621 6.438391 6.077164 11.0000 196.9666 135 1 Au 79 2.398403 10.238835 8.602683 11.0000 196.9666 136 1 Au 79 11.195155 4.785901 8.246236 11.0000 196.9666 137 1 Au 79 13.990852 4.267319 5.959417 11.0000 196.9666 138 1 Au 79 16.482080 6.343750 7.475409 11.0000 196.9666 139 1 Au 79 1.418313 13.884509 5.626417 11.0000 196.9666 140 1 Au 79 0.299814 12.132488 8.593231 11.0000 196.9666 141 1 Au 79 4.245037 16.518397 8.364926 11.0000 196.9666 142 1 Au 79 12.320508 7.326183 8.159407 11.0000 196.9666 143 1 Au 79 6.567508 6.542102 6.909431 11.0000 196.9666 144 1 Au 79 9.108261 19.142837 9.998640 11.0000 196.9666 145 2 O 8 11.185490 2.623832 9.542775 6.0000 15.9994 146 2 O 8 7.016272 18.995640 9.936335 6.0000 15.9994 147 2 O 8 7.418919 8.982652 10.415336 6.0000 15.9994 148 2 O 8 5.318584 5.571111 10.329695 6.0000 15.9994 149 2 O 8 13.056991 15.962002 8.747037 6.0000 15.9994 150 2 O 8 2.127612 -0.395282 9.109643 6.0000 15.9994 151 2 O 8 1.074716 3.535687 8.933949 6.0000 15.9994 152 2 O 8 5.319683 12.286073 9.214197 6.0000 15.9994 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 200 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 200 0 -------------------------------------------------------- Mixing method: BROYDEN_MIXING charge density mixing in g-space -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 2300.0 Electronic temperature [a.u.]: 7.28E-03 Accuracy threshold: 1.00E-10 -------------------------------------------------------- No outer SCF LD| Gamma [1/fs] 1.000E-02 LD| Noisy Gamma [1/fs] 0.000E+00 LD| Shadow Gamma [1/fs] 0.000E+00 LD| Variance [a.u.] 1.267E-04 MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type LANGEVIN MD_PAR| Number of time steps 500 MD_PAR| Time step [fs] 2.000000 MD_PAR| Temperature [K] 1000.000000 MD_PAR| Temperature tolerance [K] 0.000000 MD_PAR| Constraints activated MD_PAR| Tolerance for shake 0.000001 MD_PAR| Print MD information every 1 step(s) MD_PAR| File type Print frequency [steps] File names MD_PAR| Coordinates 10 AU_AIMD-MD.TRAJ-pos-1.xyz MD_PAR| Velocities 1 AU_AIMD-vel-1.xyz MD_PAR| Energies 1 AU_AIMD-1.ener MD_PAR| Dump 10 AU_AIMD-MD.REST-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 6.20956934969E+09 6.77537225536E+09 1.00513916080E+10 ROT| x 0.864931356977 -0.486274641819 -0.124220450980 ROT| y -0.491816640896 -0.870539911269 -0.016632937947 ROT| z 0.100050684431 -0.075480034521 0.992115227649 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 152 DOF| Number of intramolecular constraints 216 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 237 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 *** WARNING in motion/thermostat/thermostat_methods.F:276 :: Thermostat *** *** for Particles has been defined but the ensemble provided does not *** *** support thermostat for Particles! Ignoring thermostat input. *** MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 940.289648 MD_VEL| COM velocity -0.0000056078 0.0000011335 0.0000195267 Number of electrons: 1632 Number of occupied orbitals: 816 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 NoMix/Diag. 0.40E+00 6.6 0.65230795 -4913.1661660409 -4.91E+03 2 Broy./Diag. 0.40E+00 7.7 1.47729135 -5000.0433416897 -8.69E+01 3 Broy./Diag. 0.40E+00 6.9 1.45242132 -4955.1225739023 4.49E+01 4 Broy./Diag. 0.40E+00 9.3 0.33826126 -4915.7894255753 3.93E+01 5 Broy./Diag. 0.40E+00 7.0 0.14744662 -4912.7434858952 3.05E+00 6 Broy./Diag. 0.40E+00 7.6 0.19626900 -4912.4810169719 2.62E-01 7 Broy./Diag. 0.40E+00 11.0 0.17301972 -4912.3396866294 1.41E-01 8 Broy./Diag. 0.40E+00 7.3 0.24810835 -4912.2705249953 6.92E-02 9 Broy./Diag. 0.40E+00 6.9 0.14142233 -4911.2677747074 1.00E+00 10 Broy./Diag. 0.40E+00 7.1 0.04121884 -4911.4406954484 -1.73E-01 11 Broy./Diag. 0.40E+00 7.5 0.02784593 -4911.7109398219 -2.70E-01 12 Broy./Diag. 0.40E+00 7.2 0.01948756 -4911.6515425209 5.94E-02 13 Broy./Diag. 0.40E+00 7.1 0.01695327 -4911.5749388931 7.66E-02 14 Broy./Diag. 0.40E+00 7.2 0.02070283 -4911.6411761894 -6.62E-02 15 Broy./Diag. 0.40E+00 7.4 0.02796539 -4911.6373244089 3.85E-03 16 Broy./Diag. 0.40E+00 6.8 0.01809052 -4911.5003891241 1.37E-01 17 Broy./Diag. 0.40E+00 7.3 0.01182993 -4911.5306984250 -3.03E-02 18 Broy./Diag. 0.40E+00 6.9 0.01274657 -4911.5641757892 -3.35E-02 19 Broy./Diag. 0.40E+00 7.1 0.00676378 -4911.5585097671 5.67E-03 20 Broy./Diag. 0.40E+00 7.0 0.00475085 -4911.5151818439 4.33E-02 21 Broy./Diag. 0.40E+00 6.9 0.00902174 -4911.5197318349 -4.55E-03 22 Broy./Diag. 0.40E+00 6.6 0.00827016 -4911.5542748641 -3.45E-02 23 Broy./Diag. 0.40E+00 7.3 0.00279379 -4911.5251870348 2.91E-02 24 Broy./Diag. 0.40E+00 7.3 0.00287097 -4911.5148988012 1.03E-02 25 Broy./Diag. 0.40E+00 7.2 0.00194561 -4911.5204412050 -5.54E-03 26 Broy./Diag. 0.40E+00 6.8 0.00177376 -4911.5280612116 -7.62E-03 27 Broy./Diag. 0.40E+00 6.8 0.00146338 -4911.5250495531 3.01E-03 28 Broy./Diag. 0.40E+00 7.1 0.00250643 -4911.5174230369 7.63E-03 29 Broy./Diag. 0.40E+00 6.8 0.00207158 -4911.5267982896 -9.38E-03 30 Broy./Diag. 0.40E+00 7.2 0.00126762 -4911.5245340318 2.26E-03 31 Broy./Diag. 0.40E+00 6.6 0.00084379 -4911.5198137241 4.72E-03 32 Broy./Diag. 0.40E+00 7.4 0.00058549 -4911.5175016766 2.31E-03 33 Broy./Diag. 0.40E+00 7.5 0.00060589 -4911.5186748088 -1.17E-03 34 Broy./Diag. 0.40E+00 6.5 0.00051602 -4911.5210827645 -2.41E-03 35 Broy./Diag. 0.40E+00 7.1 0.00062978 -4911.5177699644 3.31E-03 36 Broy./Diag. 0.40E+00 7.3 0.00057528 -4911.5186208880 -8.51E-04 37 Broy./Diag. 0.40E+00 7.1 0.00049787 -4911.5201238777 -1.50E-03 38 Broy./Diag. 0.40E+00 6.8 0.00031073 -4911.5192394960 8.84E-04 39 Broy./Diag. 0.40E+00 6.9 0.00047924 -4911.5179739399 1.27E-03 40 Broy./Diag. 0.40E+00 6.9 0.00038566 -4911.5164839636 1.49E-03 41 Broy./Diag. 0.40E+00 6.6 0.00034259 -4911.5183780013 -1.89E-03 42 Broy./Diag. 0.40E+00 7.3 0.00025631 -4911.5178485831 5.29E-04 43 Broy./Diag. 0.40E+00 7.2 0.00018673 -4911.5170454721 8.03E-04 44 Broy./Diag. 0.40E+00 6.9 0.00010070 -4911.5173177112 -2.72E-04 45 Broy./Diag. 0.40E+00 7.4 0.00019210 -4911.5174232023 -1.05E-04 46 Broy./Diag. 0.40E+00 7.5 0.00019057 -4911.5179543406 -5.31E-04 47 Broy./Diag. 0.40E+00 7.2 0.00019486 -4911.5168079332 1.15E-03 48 Broy./Diag. 0.40E+00 6.8 0.00017746 -4911.5171090342 -3.01E-04 49 Broy./Diag. 0.40E+00 7.3 0.00016107 -4911.5174821458 -3.73E-04 50 Broy./Diag. 0.40E+00 7.3 0.00007685 -4911.5170844652 3.98E-04 51 Broy./Diag. 0.40E+00 7.2 0.00006602 -4911.5169734768 1.11E-04 52 Broy./Diag. 0.40E+00 7.1 0.00008631 -4911.5167968623 1.77E-04 53 Broy./Diag. 0.40E+00 7.4 0.00006889 -4911.5172540673 -4.57E-04 54 Broy./Diag. 0.40E+00 7.3 0.00006207 -4911.5169310779 3.23E-04 55 Broy./Diag. 0.40E+00 7.5 0.00009203 -4911.5167824854 1.49E-04 56 Broy./Diag. 0.40E+00 7.5 0.00006619 -4911.5170126095 -2.30E-04 57 Broy./Diag. 0.40E+00 6.7 0.00004904 -4911.5169411565 7.15E-05 58 Broy./Diag. 0.40E+00 7.3 0.00006606 -4911.5169194031 2.18E-05 59 Broy./Diag. 0.40E+00 7.2 0.00005168 -4911.5166316708 2.88E-04 60 Broy./Diag. 0.40E+00 7.8 0.00002837 -4911.5168028839 -1.71E-04 61 Broy./Diag. 0.40E+00 7.0 0.00002994 -4911.5168327919 -2.99E-05 62 Broy./Diag. 0.40E+00 7.3 0.00002356 -4911.5167213292 1.11E-04 63 Broy./Diag. 0.40E+00 6.9 0.00001629 -4911.5167419045 -2.06E-05 64 Broy./Diag. 0.40E+00 7.3 0.00003665 -4911.5167326622 9.24E-06 65 Broy./Diag. 0.40E+00 6.8 0.00003990 -4911.5168581667 -1.26E-04 66 Broy./Diag. 0.40E+00 7.2 0.00002248 -4911.5166793565 1.79E-04 67 Broy./Diag. 0.40E+00 7.4 0.00002687 -4911.5166532808 2.61E-05 68 Broy./Diag. 0.40E+00 6.7 0.00001911 -4911.5167328751 -7.96E-05 69 Broy./Diag. 0.40E+00 7.1 0.00000980 -4911.5166960364 3.68E-05 70 Broy./Diag. 0.40E+00 7.2 0.00000918 -4911.5166950663 9.70E-07 71 Broy./Diag. 0.40E+00 7.0 0.00001458 -4911.5166557547 3.93E-05 72 Broy./Diag. 0.40E+00 7.0 0.00001078 -4911.5167136338 -5.79E-05 73 Broy./Diag. 0.40E+00 7.5 0.00001226 -4911.5166984901 1.51E-05 74 Broy./Diag. 0.40E+00 7.2 0.00001279 -4911.5166465622 5.19E-05 75 Broy./Diag. 0.40E+00 7.0 0.00000935 -4911.5166680842 -2.15E-05 76 Broy./Diag. 0.40E+00 7.4 0.00000889 -4911.5166620633 6.02E-06 77 Broy./Diag. 0.40E+00 6.8 0.00000989 -4911.5166787506 -1.67E-05 78 Broy./Diag. 0.40E+00 7.1 0.00000604 -4911.5166411202 3.76E-05 79 Broy./Diag. 0.40E+00 7.2 0.00000485 -4911.5166441834 -3.06E-06 80 Broy./Diag. 0.40E+00 7.0 0.00000385 -4911.5166586445 -1.45E-05 81 Broy./Diag. 0.40E+00 7.4 0.00000360 -4911.5166445695 1.41E-05 82 Broy./Diag. 0.40E+00 7.1 0.00000395 -4911.5166469221 -2.35E-06 83 Broy./Diag. 0.40E+00 6.6 0.00000670 -4911.5166367019 1.02E-05 84 Broy./Diag. 0.40E+00 7.2 0.00000600 -4911.5166568527 -2.02E-05 85 Broy./Diag. 0.40E+00 7.0 0.00000461 -4911.5166445097 1.23E-05 86 Broy./Diag. 0.40E+00 7.3 0.00000352 -4911.5166303709 1.41E-05 87 Broy./Diag. 0.40E+00 6.9 0.00000191 -4911.5166399077 -9.54E-06 88 Broy./Diag. 0.40E+00 6.7 0.00000179 -4911.5166351423 4.77E-06 89 Broy./Diag. 0.40E+00 6.8 0.00000175 -4911.5166387830 -3.64E-06 90 Broy./Diag. 0.40E+00 7.1 0.00000207 -4911.5166321284 6.65E-06 91 Broy./Diag. 0.40E+00 7.8 0.00000234 -4911.5166347789 -2.65E-06 92 Broy./Diag. 0.40E+00 7.1 0.00000233 -4911.5166392513 -4.47E-06 93 Broy./Diag. 0.40E+00 7.0 0.00000157 -4911.5166300422 9.21E-06 94 Broy./Diag. 0.40E+00 7.1 0.00000174 -4911.5166331388 -3.10E-06 95 Broy./Diag. 0.40E+00 6.5 0.00000164 -4911.5166293868 3.75E-06 96 Broy./Diag. 0.40E+00 7.3 0.00000130 -4911.5166328949 -3.51E-06 97 Broy./Diag. 0.40E+00 7.2 0.00000087 -4911.5166306201 2.27E-06 *** SCF run converged in 97 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008365545306 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.97451087724130 Hartree energy: 1781.42550698522632 Exchange-correlation energy: -779.58813398672510 Electronic entropic energy: -0.23817563166122 Fermi energy: 0.08716583820109 Total energy: -4911.51663062014086 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.516625460269097 MD_INI| MD initialization MD_INI| Potential energy [hartree] -0.491151662546E+04 MD_INI| Kinetic energy [hartree] 0.358260140059E+00 MD_INI| Temperature [K] 954.679068 MD_INI| Cell volume [bohr^3] 3.368836789525E+04 MD_INI| Cell volume [ang^3] 4.992101011065E+03 MD_INI| Cell lengths [bohr] 3.22968369E+01 3.22968369E+01 3.22968369E+01 MD_INI| Cell lengths [ang] 1.70907500E+01 1.70907500E+01 1.70907500E+01 MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01 9.00000000E+01 Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.01191731 -4911.5139894172 -4.91E+03 2 Broy./Diag. 0.40E+00 7.9 0.02563484 -4911.4817137224 3.23E-02 3 Broy./Diag. 0.40E+00 7.1 0.04166201 -4911.5893751237 -1.08E-01 4 Broy./Diag. 0.40E+00 6.9 0.02888850 -4911.4543869114 1.35E-01 5 Broy./Diag. 0.40E+00 6.8 0.00990781 -4911.5201957919 -6.58E-02 6 Broy./Diag. 0.40E+00 7.3 0.00287433 -4911.5173473609 2.85E-03 7 Broy./Diag. 0.40E+00 6.8 0.00244322 -4911.5202766197 -2.93E-03 8 Broy./Diag. 0.40E+00 6.8 0.00172028 -4911.5133447095 6.93E-03 9 Broy./Diag. 0.40E+00 7.0 0.00090745 -4911.5140350021 -6.90E-04 10 Broy./Diag. 0.40E+00 6.8 0.00096635 -4911.5197389173 -5.70E-03 11 Broy./Diag. 0.40E+00 7.0 0.00068262 -4911.5155096127 4.23E-03 12 Broy./Diag. 0.40E+00 7.0 0.00024264 -4911.5157973590 -2.88E-04 13 Broy./Diag. 0.40E+00 7.4 0.00018070 -4911.5155979802 1.99E-04 14 Broy./Diag. 0.40E+00 7.2 0.00017850 -4911.5159924930 -3.95E-04 15 Broy./Diag. 0.40E+00 7.0 0.00017611 -4911.5158012239 1.91E-04 16 Broy./Diag. 0.40E+00 7.2 0.00015534 -4911.5152780088 5.23E-04 17 Broy./Diag. 0.40E+00 7.2 0.00024445 -4911.5162208873 -9.43E-04 18 Broy./Diag. 0.40E+00 6.8 0.00015542 -4911.5158665195 3.54E-04 19 Broy./Diag. 0.40E+00 7.6 0.00006830 -4911.5156415255 2.25E-04 20 Broy./Diag. 0.40E+00 7.0 0.00006966 -4911.5154553907 1.86E-04 21 Broy./Diag. 0.40E+00 7.0 0.00008260 -4911.5155616707 -1.06E-04 22 Broy./Diag. 0.40E+00 7.2 0.00004887 -4911.5157765760 -2.15E-04 23 Broy./Diag. 0.40E+00 7.4 0.00005874 -4911.5154522348 3.24E-04 24 Broy./Diag. 0.40E+00 7.0 0.00004905 -4911.5155514435 -9.92E-05 25 Broy./Diag. 0.40E+00 6.9 0.00002726 -4911.5156057621 -5.43E-05 26 Broy./Diag. 0.40E+00 7.0 0.00002876 -4911.5156574266 -5.17E-05 27 Broy./Diag. 0.40E+00 7.2 0.00004798 -4911.5155325277 1.25E-04 28 Broy./Diag. 0.40E+00 7.1 0.00003683 -4911.5154092850 1.23E-04 29 Broy./Diag. 0.40E+00 7.5 0.00004594 -4911.5156386368 -2.29E-04 30 Broy./Diag. 0.40E+00 7.2 0.00003151 -4911.5155340039 1.05E-04 31 Broy./Diag. 0.40E+00 6.8 0.00001297 -4911.5155122815 2.17E-05 32 Broy./Diag. 0.40E+00 7.4 0.00001210 -4911.5154764301 3.59E-05 33 Broy./Diag. 0.40E+00 7.0 0.00001590 -4911.5155171269 -4.07E-05 34 Broy./Diag. 0.40E+00 6.8 0.00001360 -4911.5155561515 -3.90E-05 35 Broy./Diag. 0.40E+00 7.5 0.00001799 -4911.5154706899 8.55E-05 36 Broy./Diag. 0.40E+00 7.3 0.00001937 -4911.5155101447 -3.95E-05 37 Broy./Diag. 0.40E+00 7.5 0.00000979 -4911.5155133984 -3.25E-06 38 Broy./Diag. 0.40E+00 7.1 0.00000979 -4911.5155248738 -1.15E-05 39 Broy./Diag. 0.40E+00 7.4 0.00000969 -4911.5154908628 3.40E-05 40 Broy./Diag. 0.40E+00 7.2 0.00000852 -4911.5154642694 2.66E-05 41 Broy./Diag. 0.40E+00 6.8 0.00000836 -4911.5155140430 -4.98E-05 42 Broy./Diag. 0.40E+00 7.7 0.00000641 -4911.5154939281 2.01E-05 43 Broy./Diag. 0.40E+00 6.8 0.00000351 -4911.5154910021 2.93E-06 44 Broy./Diag. 0.40E+00 7.3 0.00000504 -4911.5154837657 7.24E-06 45 Broy./Diag. 0.40E+00 7.2 0.00000499 -4911.5154992165 -1.55E-05 46 Broy./Diag. 0.40E+00 7.2 0.00000585 -4911.5155023527 -3.14E-06 47 Broy./Diag. 0.40E+00 7.1 0.00000643 -4911.5154687226 3.36E-05 48 Broy./Diag. 0.40E+00 7.1 0.00000546 -4911.5154853729 -1.67E-05 49 Broy./Diag. 0.40E+00 7.0 0.00000235 -4911.5154850027 3.70E-07 50 Broy./Diag. 0.40E+00 7.6 0.00000164 -4911.5154885448 -3.54E-06 51 Broy./Diag. 0.40E+00 6.8 0.00000153 -4911.5154821454 6.40E-06 52 Broy./Diag. 0.40E+00 6.8 0.00000231 -4911.5154806088 1.54E-06 53 Broy./Diag. 0.40E+00 7.0 0.00000293 -4911.5154926775 -1.21E-05 54 Broy./Diag. 0.40E+00 6.9 0.00000284 -4911.5154823158 1.04E-05 55 Broy./Diag. 0.40E+00 6.9 0.00000163 -4911.5154819055 4.10E-07 56 Broy./Diag. 0.40E+00 7.4 0.00000123 -4911.5154791124 2.79E-06 57 Broy./Diag. 0.40E+00 7.0 0.00000124 -4911.5154835550 -4.44E-06 58 Broy./Diag. 0.40E+00 6.9 0.00000125 -4911.5154845625 -1.01E-06 59 Broy./Diag. 0.40E+00 6.7 0.00000120 -4911.5154777142 6.85E-06 60 Broy./Diag. 0.40E+00 6.9 0.00000125 -4911.5154820142 -4.30E-06 61 Broy./Diag. 0.40E+00 7.5 0.00000071 -4911.5154817525 2.62E-07 *** SCF run converged in 61 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008365970154 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.96624815548421 Hartree energy: 1781.43086386085065 Exchange-correlation energy: -779.58390977262093 Electronic entropic energy: -0.23834515146056 Fermi energy: 0.08714925342378 Total energy: -4911.51548175249536 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.515479055408832 MD| *************************************************************************** MD| Step number 1101 MD| Time [fs] 2202.000000 MD| Conserved quantity [hartree] -0.491116297385E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 1143.300395 604.287848 MD| Energy drift per atom [K] 0.325158135787E+03 0.269025278883E+03 MD| Potential energy [hartree] -0.491151547906E+04 -0.491156607915E+04 MD| Kinetic energy [hartree] 0.352505200851E+00 0.376079979942E+00 MD| Temperature [K] 939.343508 1002.164753 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.01517236 -4911.5147499180 -4.91E+03 2 Broy./Diag. 0.40E+00 6.8 0.05306561 -4911.4408859320 7.39E-02 3 Broy./Diag. 0.40E+00 7.4 0.06420034 -4911.7169687023 -2.76E-01 4 Broy./Diag. 0.40E+00 7.2 0.02606210 -4911.4134772585 3.03E-01 5 Broy./Diag. 0.40E+00 7.4 0.00579208 -4911.5035576070 -9.01E-02 6 Broy./Diag. 0.40E+00 7.2 0.00399882 -4911.5408616838 -3.73E-02 7 Broy./Diag. 0.40E+00 6.8 0.00332543 -4911.5166383718 2.42E-02 8 Broy./Diag. 0.40E+00 7.0 0.00303904 -4911.5088903512 7.75E-03 9 Broy./Diag. 0.40E+00 7.2 0.00098734 -4911.5172850444 -8.39E-03 10 Broy./Diag. 0.40E+00 7.0 0.00041458 -4911.5159910100 1.29E-03 11 Broy./Diag. 0.40E+00 6.7 0.00032353 -4911.5170308549 -1.04E-03 12 Broy./Diag. 0.40E+00 7.4 0.00014143 -4911.5152608259 1.77E-03 13 Broy./Diag. 0.40E+00 6.6 0.00012368 -4911.5166385533 -1.38E-03 14 Broy./Diag. 0.40E+00 7.2 0.00017642 -4911.5160398503 5.99E-04 15 Broy./Diag. 0.40E+00 6.9 0.00018527 -4911.5156199138 4.20E-04 16 Broy./Diag. 0.40E+00 7.7 0.00010889 -4911.5161910608 -5.71E-04 17 Broy./Diag. 0.40E+00 7.2 0.00009682 -4911.5160548385 1.36E-04 18 Broy./Diag. 0.40E+00 7.3 0.00007715 -4911.5164437449 -3.89E-04 19 Broy./Diag. 0.40E+00 7.0 0.00005727 -4911.5158079982 6.36E-04 20 Broy./Diag. 0.40E+00 7.0 0.00006607 -4911.5161161287 -3.08E-04 21 Broy./Diag. 0.40E+00 7.4 0.00008180 -4911.5161850406 -6.89E-05 22 Broy./Diag. 0.40E+00 6.9 0.00005775 -4911.5159244621 2.61E-04 23 Broy./Diag. 0.40E+00 7.2 0.00003062 -4911.5160191398 -9.47E-05 24 Broy./Diag. 0.40E+00 7.8 0.00003322 -4911.5159334849 8.57E-05 25 Broy./Diag. 0.40E+00 7.4 0.00002007 -4911.5161937126 -2.60E-04 26 Broy./Diag. 0.40E+00 7.1 0.00002886 -4911.5160039824 1.90E-04 27 Broy./Diag. 0.40E+00 7.2 0.00003986 -4911.5159751127 2.89E-05 28 Broy./Diag. 0.40E+00 7.2 0.00003259 -4911.5161029537 -1.28E-04 29 Broy./Diag. 0.40E+00 7.6 0.00001898 -4911.5160333483 6.96E-05 30 Broy./Diag. 0.40E+00 7.2 0.00001885 -4911.5160775391 -4.42E-05 31 Broy./Diag. 0.40E+00 7.7 0.00001030 -4911.5159483161 1.29E-04 32 Broy./Diag. 0.40E+00 7.1 0.00001411 -4911.5160473517 -9.90E-05 33 Broy./Diag. 0.40E+00 7.0 0.00001934 -4911.5160541315 -6.78E-06 34 Broy./Diag. 0.40E+00 7.0 0.00001667 -4911.5159876364 6.65E-05 35 Broy./Diag. 0.40E+00 7.0 0.00001058 -4911.5160235603 -3.59E-05 36 Broy./Diag. 0.40E+00 7.2 0.00001215 -4911.5160001719 2.34E-05 37 Broy./Diag. 0.40E+00 7.0 0.00000682 -4911.5160701179 -6.99E-05 38 Broy./Diag. 0.40E+00 7.1 0.00000952 -4911.5160004373 6.97E-05 39 Broy./Diag. 0.40E+00 7.6 0.00001149 -4911.5159939899 6.45E-06 40 Broy./Diag. 0.40E+00 6.9 0.00000940 -4911.5160312555 -3.73E-05 41 Broy./Diag. 0.40E+00 8.3 0.00000624 -4911.5160099706 2.13E-05 42 Broy./Diag. 0.40E+00 6.9 0.00000627 -4911.5160248737 -1.49E-05 43 Broy./Diag. 0.40E+00 6.9 0.00000357 -4911.5159939493 3.09E-05 44 Broy./Diag. 0.40E+00 7.3 0.00000431 -4911.5160269000 -3.30E-05 45 Broy./Diag. 0.40E+00 7.0 0.00000622 -4911.5160240812 2.82E-06 46 Broy./Diag. 0.40E+00 6.6 0.00000542 -4911.5160030533 2.10E-05 47 Broy./Diag. 0.40E+00 7.3 0.00000356 -4911.5160156566 -1.26E-05 48 Broy./Diag. 0.40E+00 7.5 0.00000390 -4911.5160070375 8.62E-06 49 Broy./Diag. 0.40E+00 7.2 0.00000193 -4911.5160246989 -1.77E-05 50 Broy./Diag. 0.40E+00 7.2 0.00000235 -4911.5160059386 1.88E-05 51 Broy./Diag. 0.40E+00 6.9 0.00000334 -4911.5160073830 -1.44E-06 52 Broy./Diag. 0.40E+00 6.9 0.00000304 -4911.5160177729 -1.04E-05 53 Broy./Diag. 0.40E+00 6.9 0.00000203 -4911.5160103815 7.39E-06 54 Broy./Diag. 0.40E+00 7.0 0.00000217 -4911.5160147725 -4.39E-06 55 Broy./Diag. 0.40E+00 7.2 0.00000126 -4911.5160053378 9.43E-06 56 Broy./Diag. 0.40E+00 7.2 0.00000118 -4911.5160160396 -1.07E-05 57 Broy./Diag. 0.40E+00 6.9 0.00000214 -4911.5160132351 2.80E-06 58 Broy./Diag. 0.40E+00 7.6 0.00000200 -4911.5160067549 6.48E-06 59 Broy./Diag. 0.40E+00 7.2 0.00000115 -4911.5160118223 -5.07E-06 60 Broy./Diag. 0.40E+00 7.4 0.00000126 -4911.5160092650 2.56E-06 61 Broy./Diag. 0.40E+00 7.0 0.00000090 -4911.5160146963 -5.43E-06 *** SCF run converged in 61 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008357780592 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.95423931952064 Hartree energy: 1781.43735361569907 Exchange-correlation energy: -779.57884440095336 Electronic entropic energy: -0.23842426584913 Fermi energy: 0.08712718144287 Total energy: -4911.51601469630623 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.516010425327295 MD| *************************************************************************** MD| Step number 1102 MD| Time [fs] 2204.000000 MD| Conserved quantity [hartree] -0.491117241633E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 444.254899 604.142627 MD| Energy drift per atom [K] 0.305541715488E+03 0.269058415395E+03 MD| Potential energy [hartree] -0.491151601043E+04 -0.491156603372E+04 MD| Kinetic energy [hartree] 0.343594090491E+00 0.376050500914E+00 MD| Temperature [K] 915.597493 1002.086198 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02572518 -4911.5161029788 -4.91E+03 2 Broy./Diag. 0.40E+00 7.0 0.09917889 -4911.4236091711 9.25E-02 3 Broy./Diag. 0.40E+00 7.3 0.10346494 -4911.7668903063 -3.43E-01 4 Broy./Diag. 0.40E+00 7.4 0.03038744 -4911.4388692015 3.28E-01 5 Broy./Diag. 0.40E+00 7.1 0.01210776 -4911.4908432363 -5.20E-02 6 Broy./Diag. 0.40E+00 7.4 0.01218003 -4911.5460741915 -5.52E-02 7 Broy./Diag. 0.40E+00 7.3 0.00676682 -4911.5160325418 3.00E-02 8 Broy./Diag. 0.40E+00 7.4 0.00211729 -4911.5185190648 -2.49E-03 9 Broy./Diag. 0.40E+00 7.1 0.00081223 -4911.5128089392 5.71E-03 10 Broy./Diag. 0.40E+00 7.8 0.00051485 -4911.5202346345 -7.43E-03 11 Broy./Diag. 0.40E+00 7.5 0.00043113 -4911.5182789336 1.96E-03 12 Broy./Diag. 0.40E+00 9.4 0.00031220 -4911.5164382022 1.84E-03 13 Broy./Diag. 0.40E+00 7.4 0.00039909 -4911.5180630017 -1.62E-03 14 Broy./Diag. 0.40E+00 9.1 0.00024764 -4911.5173669872 6.96E-04 15 Broy./Diag. 0.40E+00 9.5 0.00017677 -4911.5175863488 -2.19E-04 16 Broy./Diag. 0.40E+00 6.6 0.00011523 -4911.5170574934 5.29E-04 17 Broy./Diag. 0.40E+00 7.2 0.00012655 -4911.5177968956 -7.39E-04 18 Broy./Diag. 0.40E+00 6.9 0.00011603 -4911.5180053241 -2.08E-04 19 Broy./Diag. 0.40E+00 6.8 0.00017462 -4911.5170877011 9.18E-04 20 Broy./Diag. 0.40E+00 7.5 0.00014199 -4911.5175679821 -4.80E-04 21 Broy./Diag. 0.40E+00 7.5 0.00008182 -4911.5174666472 1.01E-04 22 Broy./Diag. 0.40E+00 8.4 0.00004923 -4911.5177016749 -2.35E-04 23 Broy./Diag. 0.40E+00 9.1 0.00004425 -4911.5174325354 2.69E-04 24 Broy./Diag. 0.40E+00 7.5 0.00004397 -4911.5174208365 1.17E-05 25 Broy./Diag. 0.40E+00 10.0 0.00008702 -4911.5177850840 -3.64E-04 26 Broy./Diag. 0.40E+00 7.9 0.00007745 -4911.5175234380 2.62E-04 27 Broy./Diag. 0.40E+00 7.1 0.00005019 -4911.5175830424 -5.96E-05 28 Broy./Diag. 0.40E+00 7.1 0.00003512 -4911.5174371504 1.46E-04 29 Broy./Diag. 0.40E+00 8.1 0.00003481 -4911.5176093537 -1.72E-04 30 Broy./Diag. 0.40E+00 7.1 0.00002273 -4911.5176419947 -3.26E-05 31 Broy./Diag. 0.40E+00 8.5 0.00003921 -4911.5174654479 1.77E-04 32 Broy./Diag. 0.40E+00 9.0 0.00003600 -4911.5175889333 -1.23E-04 33 Broy./Diag. 0.40E+00 7.2 0.00001876 -4911.5175578395 3.11E-05 34 Broy./Diag. 0.40E+00 11.5 0.00001907 -4911.5176191297 -6.13E-05 35 Broy./Diag. 0.40E+00 7.4 0.00002300 -4911.5175399134 7.92E-05 36 Broy./Diag. 0.40E+00 7.3 0.00001658 -4911.5175202411 1.97E-05 37 Broy./Diag. 0.40E+00 7.3 0.00002996 -4911.5176323444 -1.12E-04 38 Broy./Diag. 0.40E+00 6.8 0.00002703 -4911.5175432488 8.91E-05 39 Broy./Diag. 0.40E+00 7.2 0.00001157 -4911.5175749332 -3.17E-05 40 Broy./Diag. 0.40E+00 6.9 0.00001208 -4911.5175310974 4.38E-05 41 Broy./Diag. 0.40E+00 7.5 0.00001238 -4911.5175755326 -4.44E-05 42 Broy./Diag. 0.40E+00 7.3 0.00000825 -4911.5175930378 -1.75E-05 43 Broy./Diag. 0.40E+00 7.7 0.00001369 -4911.5175457458 4.73E-05 44 Broy./Diag. 0.40E+00 6.7 0.00001643 -4911.5175859383 -4.02E-05 45 Broy./Diag. 0.40E+00 6.9 0.00000761 -4911.5175666485 1.93E-05 46 Broy./Diag. 0.40E+00 7.2 0.00000833 -4911.5175936763 -2.70E-05 47 Broy./Diag. 0.40E+00 7.6 0.00000824 -4911.5175652642 2.84E-05 48 Broy./Diag. 0.40E+00 7.1 0.00000523 -4911.5175561903 9.07E-06 49 Broy./Diag. 0.40E+00 7.5 0.00000704 -4911.5175877306 -3.15E-05 50 Broy./Diag. 0.40E+00 7.3 0.00000799 -4911.5175677563 2.00E-05 51 Broy./Diag. 0.40E+00 7.2 0.00000410 -4911.5175777644 -1.00E-05 52 Broy./Diag. 0.40E+00 7.2 0.00000460 -4911.5175634010 1.44E-05 53 Broy./Diag. 0.40E+00 7.1 0.00000479 -4911.5175798803 -1.65E-05 54 Broy./Diag. 0.40E+00 7.4 0.00000370 -4911.5175847959 -4.92E-06 55 Broy./Diag. 0.40E+00 6.6 0.00000420 -4911.5175646618 2.01E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000573 -4911.5175783552 -1.37E-05 57 Broy./Diag. 0.40E+00 7.1 0.00000305 -4911.5175715077 6.85E-06 58 Broy./Diag. 0.40E+00 7.1 0.00000274 -4911.5175814071 -9.90E-06 59 Broy./Diag. 0.40E+00 7.8 0.00000249 -4911.5175716286 9.78E-06 60 Broy./Diag. 0.40E+00 7.1 0.00000210 -4911.5175711556 4.73E-07 61 Broy./Diag. 0.40E+00 7.3 0.00000222 -4911.5175822850 -1.11E-05 62 Broy./Diag. 0.40E+00 7.3 0.00000307 -4911.5175747855 7.50E-06 63 Broy./Diag. 0.40E+00 7.3 0.00000201 -4911.5175782064 -3.42E-06 64 Broy./Diag. 0.40E+00 7.2 0.00000167 -4911.5175719844 6.22E-06 65 Broy./Diag. 0.40E+00 7.0 0.00000161 -4911.5175790129 -7.03E-06 66 Broy./Diag. 0.40E+00 7.2 0.00000133 -4911.5175794612 -4.48E-07 67 Broy./Diag. 0.40E+00 6.6 0.00000116 -4911.5175732400 6.22E-06 68 Broy./Diag. 0.40E+00 7.1 0.00000179 -4911.5175778325 -4.59E-06 69 Broy./Diag. 0.40E+00 7.1 0.00000120 -4911.5175759681 1.86E-06 70 Broy./Diag. 0.40E+00 7.3 0.00000090 -4911.5175792589 -3.29E-06 *** SCF run converged in 70 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008349808668 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.93744060259860 Hartree energy: 1781.44636633943037 Exchange-correlation energy: -779.57260788722442 Electronic entropic energy: -0.23843927860372 Fermi energy: 0.08709565461870 Total energy: -4911.51757925888614 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.517578133070856 MD| *************************************************************************** MD| Step number 1103 MD| Time [fs] 2206.000000 MD| Conserved quantity [hartree] -0.491118055830E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 532.559353 604.077729 MD| Energy drift per atom [K] 0.288627079598E+03 0.269076156705E+03 MD| Potential energy [hartree] -0.491151757813E+04 -0.491156598979E+04 MD| Kinetic energy [hartree] 0.337019837908E+00 0.376015115000E+00 MD| Temperature [K] 898.078655 1001.991903 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.03292020 -4911.5179003680 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.12365928 -4911.4150171811 1.03E-01 3 Broy./Diag. 0.40E+00 7.0 0.12885167 -4911.7604948069 -3.45E-01 4 Broy./Diag. 0.40E+00 7.5 0.03849058 -4911.4380719940 3.22E-01 5 Broy./Diag. 0.40E+00 7.0 0.01827051 -4911.4876420267 -4.96E-02 6 Broy./Diag. 0.40E+00 7.1 0.01522495 -4911.5432389973 -5.56E-02 7 Broy./Diag. 0.40E+00 6.8 0.00721117 -4911.5128464938 3.04E-02 8 Broy./Diag. 0.40E+00 7.0 0.00185199 -4911.5242938129 -1.14E-02 9 Broy./Diag. 0.40E+00 7.0 0.00113813 -4911.5132162293 1.11E-02 10 Broy./Diag. 0.40E+00 6.8 0.00075093 -4911.5232735934 -1.01E-02 11 Broy./Diag. 0.40E+00 7.5 0.00058498 -4911.5204160053 2.86E-03 12 Broy./Diag. 0.40E+00 7.3 0.00048442 -4911.5186745171 1.74E-03 13 Broy./Diag. 0.40E+00 6.8 0.00052801 -4911.5203138069 -1.64E-03 14 Broy./Diag. 0.40E+00 7.2 0.00026677 -4911.5194616843 8.52E-04 15 Broy./Diag. 0.40E+00 6.6 0.00025054 -4911.5200150353 -5.53E-04 16 Broy./Diag. 0.40E+00 7.4 0.00018447 -4911.5189666867 1.05E-03 17 Broy./Diag. 0.40E+00 7.0 0.00018605 -4911.5200835481 -1.12E-03 18 Broy./Diag. 0.40E+00 7.1 0.00019740 -4911.5201973079 -1.14E-04 19 Broy./Diag. 0.40E+00 6.9 0.00027518 -4911.5191594346 1.04E-03 20 Broy./Diag. 0.40E+00 7.2 0.00017545 -4911.5197619661 -6.03E-04 21 Broy./Diag. 0.40E+00 7.2 0.00011650 -4911.5194921364 2.70E-04 22 Broy./Diag. 0.40E+00 7.3 0.00006303 -4911.5199756530 -4.84E-04 23 Broy./Diag. 0.40E+00 7.5 0.00004430 -4911.5196278581 3.48E-04 24 Broy./Diag. 0.40E+00 7.2 0.00005577 -4911.5196184291 9.43E-06 25 Broy./Diag. 0.40E+00 6.8 0.00011816 -4911.5199451594 -3.27E-04 26 Broy./Diag. 0.40E+00 7.0 0.00009351 -4911.5196840603 2.61E-04 27 Broy./Diag. 0.40E+00 6.8 0.00007146 -4911.5198058885 -1.22E-04 28 Broy./Diag. 0.40E+00 7.1 0.00004984 -4911.5195091396 2.97E-04 29 Broy./Diag. 0.40E+00 7.0 0.00003637 -4911.5197838346 -2.75E-04 30 Broy./Diag. 0.40E+00 7.1 0.00002873 -4911.5198338518 -5.00E-05 31 Broy./Diag. 0.40E+00 7.1 0.00005311 -4911.5196520099 1.82E-04 32 Broy./Diag. 0.40E+00 7.1 0.00004075 -4911.5197678172 -1.16E-04 33 Broy./Diag. 0.40E+00 7.1 0.00002194 -4911.5197117301 5.61E-05 34 Broy./Diag. 0.40E+00 7.4 0.00002123 -4911.5198181065 -1.06E-04 35 Broy./Diag. 0.40E+00 7.2 0.00002056 -4911.5197113459 1.07E-04 36 Broy./Diag. 0.40E+00 7.9 0.00002179 -4911.5196800429 3.13E-05 37 Broy./Diag. 0.40E+00 7.0 0.00004262 -4911.5198003813 -1.20E-04 38 Broy./Diag. 0.40E+00 7.2 0.00003672 -4911.5197172039 8.32E-05 39 Broy./Diag. 0.40E+00 7.2 0.00001537 -4911.5197722244 -5.50E-05 40 Broy./Diag. 0.40E+00 6.8 0.00001451 -4911.5196869998 8.52E-05 41 Broy./Diag. 0.40E+00 7.7 0.00001046 -4911.5197496856 -6.27E-05 42 Broy./Diag. 0.40E+00 7.3 0.00000924 -4911.5197725566 -2.29E-05 43 Broy./Diag. 0.40E+00 6.8 0.00001566 -4911.5197272438 4.53E-05 44 Broy./Diag. 0.40E+00 7.0 0.00001926 -4911.5197560482 -2.88E-05 45 Broy./Diag. 0.40E+00 7.1 0.00000827 -4911.5197279887 2.81E-05 46 Broy./Diag. 0.40E+00 7.3 0.00001080 -4911.5197805232 -5.25E-05 47 Broy./Diag. 0.40E+00 7.7 0.00000879 -4911.5197374568 4.31E-05 48 Broy./Diag. 0.40E+00 7.1 0.00000721 -4911.5197225631 1.49E-05 49 Broy./Diag. 0.40E+00 7.3 0.00000883 -4911.5197600933 -3.75E-05 50 Broy./Diag. 0.40E+00 7.4 0.00000885 -4911.5197450526 1.50E-05 51 Broy./Diag. 0.40E+00 7.1 0.00000386 -4911.5197578924 -1.28E-05 52 Broy./Diag. 0.40E+00 6.9 0.00000494 -4911.5197339510 2.39E-05 53 Broy./Diag. 0.40E+00 6.8 0.00000450 -4911.5197545546 -2.06E-05 54 Broy./Diag. 0.40E+00 6.8 0.00000436 -4911.5197614637 -6.91E-06 55 Broy./Diag. 0.40E+00 7.1 0.00000584 -4911.5197392048 2.23E-05 56 Broy./Diag. 0.40E+00 7.7 0.00000712 -4911.5197506599 -1.15E-05 57 Broy./Diag. 0.40E+00 7.0 0.00000347 -4911.5197408355 9.82E-06 58 Broy./Diag. 0.40E+00 7.4 0.00000334 -4911.5197602209 -1.94E-05 59 Broy./Diag. 0.40E+00 6.6 0.00000244 -4911.5197470399 1.32E-05 60 Broy./Diag. 0.40E+00 7.3 0.00000190 -4911.5197451289 1.91E-06 61 Broy./Diag. 0.40E+00 6.7 0.00000274 -4911.5197557853 -1.07E-05 62 Broy./Diag. 0.40E+00 7.3 0.00000326 -4911.5197504068 5.38E-06 63 Broy./Diag. 0.40E+00 7.5 0.00000203 -4911.5197540587 -3.65E-06 64 Broy./Diag. 0.40E+00 7.4 0.00000217 -4911.5197430949 1.10E-05 65 Broy./Diag. 0.40E+00 6.9 0.00000187 -4911.5197534985 -1.04E-05 66 Broy./Diag. 0.40E+00 7.2 0.00000144 -4911.5197551476 -1.65E-06 67 Broy./Diag. 0.40E+00 7.3 0.00000168 -4911.5197479504 7.20E-06 68 Broy./Diag. 0.40E+00 7.6 0.00000197 -4911.5197518352 -3.88E-06 69 Broy./Diag. 0.40E+00 7.0 0.00000106 -4911.5197496872 2.15E-06 70 Broy./Diag. 0.40E+00 7.5 0.00000101 -4911.5197546808 -4.99E-06 71 Broy./Diag. 0.40E+00 7.2 0.00000093 -4911.5197498403 4.84E-06 *** SCF run converged in 71 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999974 -0.0000000026 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008348012139 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.91925383356829 Hartree energy: 1781.45600369592489 Exchange-correlation energy: -779.56620378603907 Electronic entropic energy: -0.23846455204985 Fermi energy: 0.08706002569458 Total energy: -4911.51974984028402 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.519752736273404 MD| *************************************************************************** MD| Step number 1104 MD| Time [fs] 2208.000000 MD| Conserved quantity [hartree] -0.491118612569E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 514.293736 603.996403 MD| Energy drift per atom [K] 0.277061022813E+03 0.269083389373E+03 MD| Potential energy [hartree] -0.491151975274E+04 -0.491156594791E+04 MD| Kinetic energy [hartree] 0.333627051066E+00 0.375976720014E+00 MD| Temperature [K] 889.037676 1001.889590 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.6 0.02906996 -4911.5197163835 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.10223818 -4911.4459428333 7.38E-02 3 Broy./Diag. 0.40E+00 7.3 0.11633203 -4911.6548000785 -2.09E-01 4 Broy./Diag. 0.40E+00 7.4 0.04372798 -4911.4581614904 1.97E-01 5 Broy./Diag. 0.40E+00 7.2 0.02525260 -4911.4832302192 -2.51E-02 6 Broy./Diag. 0.40E+00 8.0 0.01536761 -4911.5505835493 -6.74E-02 7 Broy./Diag. 0.40E+00 7.0 0.00540023 -4911.5122761209 3.83E-02 8 Broy./Diag. 0.40E+00 7.4 0.00229120 -4911.5270704509 -1.48E-02 9 Broy./Diag. 0.40E+00 7.0 0.00128992 -4911.5170085177 1.01E-02 10 Broy./Diag. 0.40E+00 6.9 0.00056948 -4911.5256803661 -8.67E-03 11 Broy./Diag. 0.40E+00 7.2 0.00054092 -4911.5221880061 3.49E-03 12 Broy./Diag. 0.40E+00 7.3 0.00061703 -4911.5201783620 2.01E-03 13 Broy./Diag. 0.40E+00 6.9 0.00038011 -4911.5223874217 -2.21E-03 14 Broy./Diag. 0.40E+00 7.5 0.00021518 -4911.5220693290 3.18E-04 15 Broy./Diag. 0.40E+00 6.5 0.00023029 -4911.5219611743 1.08E-04 16 Broy./Diag. 0.40E+00 7.1 0.00020879 -4911.5212030111 7.58E-04 17 Broy./Diag. 0.40E+00 7.5 0.00008919 -4911.5223264450 -1.12E-03 18 Broy./Diag. 0.40E+00 7.1 0.00007563 -4911.5217311429 5.95E-04 19 Broy./Diag. 0.40E+00 6.9 0.00013778 -4911.5217642467 -3.31E-05 20 Broy./Diag. 0.40E+00 7.3 0.00011674 -4911.5222253864 -4.61E-04 21 Broy./Diag. 0.40E+00 7.1 0.00005199 -4911.5219516161 2.74E-04 22 Broy./Diag. 0.40E+00 6.8 0.00006318 -4911.5219425445 9.07E-06 23 Broy./Diag. 0.40E+00 6.9 0.00004322 -4911.5217614081 1.81E-04 24 Broy./Diag. 0.40E+00 7.3 0.00002340 -4911.5220593759 -2.98E-04 25 Broy./Diag. 0.40E+00 7.1 0.00004040 -4911.5219739422 8.54E-05 26 Broy./Diag. 0.40E+00 7.1 0.00004197 -4911.5218350449 1.39E-04 27 Broy./Diag. 0.40E+00 7.5 0.00001731 -4911.5219531009 -1.18E-04 28 Broy./Diag. 0.40E+00 7.3 0.00002046 -4911.5219523695 7.31E-07 29 Broy./Diag. 0.40E+00 7.3 0.00001559 -4911.5219869507 -3.46E-05 30 Broy./Diag. 0.40E+00 7.1 0.00000931 -4911.5218885135 9.84E-05 31 Broy./Diag. 0.40E+00 7.0 0.00001187 -4911.5219356316 -4.71E-05 32 Broy./Diag. 0.40E+00 7.0 0.00001775 -4911.5219740694 -3.84E-05 33 Broy./Diag. 0.40E+00 6.9 0.00001032 -4911.5219238771 5.02E-05 34 Broy./Diag. 0.40E+00 7.0 0.00000936 -4911.5219307101 -6.83E-06 35 Broy./Diag. 0.40E+00 6.9 0.00000733 -4911.5219205192 1.02E-05 36 Broy./Diag. 0.40E+00 6.8 0.00000431 -4911.5219619571 -4.14E-05 37 Broy./Diag. 0.40E+00 7.3 0.00000476 -4911.5219378443 2.41E-05 38 Broy./Diag. 0.40E+00 7.2 0.00000672 -4911.5219239548 1.39E-05 39 Broy./Diag. 0.40E+00 7.1 0.00000478 -4911.5219466236 -2.27E-05 40 Broy./Diag. 0.40E+00 7.1 0.00000418 -4911.5219430595 3.56E-06 41 Broy./Diag. 0.40E+00 7.1 0.00000401 -4911.5219460067 -2.95E-06 42 Broy./Diag. 0.40E+00 7.0 0.00000255 -4911.5219267379 1.93E-05 43 Broy./Diag. 0.40E+00 7.2 0.00000260 -4911.5219429869 -1.62E-05 44 Broy./Diag. 0.40E+00 6.8 0.00000384 -4911.5219502878 -7.30E-06 45 Broy./Diag. 0.40E+00 6.8 0.00000270 -4911.5219367785 1.35E-05 46 Broy./Diag. 0.40E+00 7.4 0.00000214 -4911.5219399198 -3.14E-06 47 Broy./Diag. 0.40E+00 7.0 0.00000215 -4911.5219389138 1.01E-06 48 Broy./Diag. 0.40E+00 7.1 0.00000139 -4911.5219483066 -9.39E-06 49 Broy./Diag. 0.40E+00 7.3 0.00000134 -4911.5219397792 8.53E-06 50 Broy./Diag. 0.40E+00 7.1 0.00000204 -4911.5219365835 3.20E-06 51 Broy./Diag. 0.40E+00 6.9 0.00000168 -4911.5219450246 -8.44E-06 52 Broy./Diag. 0.40E+00 7.7 0.00000112 -4911.5219430945 1.93E-06 53 Broy./Diag. 0.40E+00 6.7 0.00000127 -4911.5219435016 -4.07E-07 54 Broy./Diag. 0.40E+00 6.9 0.00000091 -4911.5219383682 5.13E-06 *** SCF run converged in 54 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008351033950 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.90872110556575 Hartree energy: 1781.46087931821307 Exchange-correlation energy: -779.56264008243556 Electronic entropic energy: -0.23855973725894 Fermi energy: 0.08703600152461 Total energy: -4911.52193836819333 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.521943818393083 MD| *************************************************************************** MD| Step number 1105 MD| Time [fs] 2210.000000 MD| Conserved quantity [hartree] -0.491118950111E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 393.424081 603.805839 MD| Energy drift per atom [K] 0.270048702530E+03 0.269084262960E+03 MD| Potential energy [hartree] -0.491152194382E+04 -0.491156590808E+04 MD| Kinetic energy [hartree] 0.332442711218E+00 0.375937322721E+00 MD| Temperature [K] 885.881688 1001.784605 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.03164675 -4911.5208022778 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.08357724 -4911.5118883311 8.91E-03 3 Broy./Diag. 0.40E+00 7.1 0.11702713 -4911.4383655978 7.35E-02 4 Broy./Diag. 0.40E+00 8.2 0.07550155 -4911.6020599574 -1.64E-01 5 Broy./Diag. 0.40E+00 7.3 0.02499073 -4911.4641206008 1.38E-01 6 Broy./Diag. 0.40E+00 7.6 0.01077450 -4911.5388830333 -7.48E-02 7 Broy./Diag. 0.40E+00 7.3 0.00781224 -4911.5163778613 2.25E-02 8 Broy./Diag. 0.40E+00 7.2 0.00291258 -4911.5302623492 -1.39E-02 9 Broy./Diag. 0.40E+00 6.8 0.00184596 -4911.5194517523 1.08E-02 10 Broy./Diag. 0.40E+00 7.6 0.00213499 -4911.5280775017 -8.63E-03 11 Broy./Diag. 0.40E+00 7.1 0.00156392 -4911.5275918343 4.86E-04 12 Broy./Diag. 0.40E+00 7.6 0.00054739 -4911.5217526533 5.84E-03 13 Broy./Diag. 0.40E+00 7.1 0.00064608 -4911.5232076114 -1.45E-03 14 Broy./Diag. 0.40E+00 7.3 0.00045809 -4911.5226383786 5.69E-04 15 Broy./Diag. 0.40E+00 7.0 0.00022280 -4911.5240611022 -1.42E-03 16 Broy./Diag. 0.40E+00 7.4 0.00048344 -4911.5225918718 1.47E-03 17 Broy./Diag. 0.40E+00 7.5 0.00057756 -4911.5228104889 -2.19E-04 18 Broy./Diag. 0.40E+00 8.0 0.00030479 -4911.5244249415 -1.61E-03 19 Broy./Diag. 0.40E+00 6.8 0.00028983 -4911.5233000159 1.12E-03 20 Broy./Diag. 0.40E+00 7.3 0.00025125 -4911.5233194672 -1.95E-05 21 Broy./Diag. 0.40E+00 7.2 0.00013958 -4911.5224870303 8.32E-04 22 Broy./Diag. 0.40E+00 7.1 0.00013700 -4911.5234778823 -9.91E-04 23 Broy./Diag. 0.40E+00 6.9 0.00018442 -4911.5233898557 8.80E-05 24 Broy./Diag. 0.40E+00 7.4 0.00009664 -4911.5228982260 4.92E-04 25 Broy./Diag. 0.40E+00 6.9 0.00009622 -4911.5232372481 -3.39E-04 26 Broy./Diag. 0.40E+00 6.8 0.00009141 -4911.5232418760 -4.63E-06 27 Broy./Diag. 0.40E+00 7.0 0.00006938 -4911.5234174503 -1.76E-04 28 Broy./Diag. 0.40E+00 7.3 0.00007783 -4911.5229265830 4.91E-04 29 Broy./Diag. 0.40E+00 8.1 0.00012968 -4911.5230594502 -1.33E-04 30 Broy./Diag. 0.40E+00 7.1 0.00008005 -4911.5234113043 -3.52E-04 31 Broy./Diag. 0.40E+00 7.3 0.00006263 -4911.5231683699 2.43E-04 32 Broy./Diag. 0.40E+00 6.8 0.00005233 -4911.5231754516 -7.08E-06 33 Broy./Diag. 0.40E+00 7.4 0.00003113 -4911.5230968266 7.86E-05 34 Broy./Diag. 0.40E+00 7.4 0.00001936 -4911.5233183325 -2.22E-04 35 Broy./Diag. 0.40E+00 6.6 0.00004881 -4911.5232408949 7.74E-05 36 Broy./Diag. 0.40E+00 7.0 0.00004093 -4911.5231032401 1.38E-04 37 Broy./Diag. 0.40E+00 6.9 0.00003062 -4911.5232166926 -1.13E-04 38 Broy./Diag. 0.40E+00 7.1 0.00003486 -4911.5232221303 -5.44E-06 39 Broy./Diag. 0.40E+00 7.1 0.00002288 -4911.5232593236 -3.72E-05 40 Broy./Diag. 0.40E+00 7.6 0.00001528 -4911.5231041056 1.55E-04 41 Broy./Diag. 0.40E+00 7.1 0.00002403 -4911.5231803554 -7.62E-05 42 Broy./Diag. 0.40E+00 6.7 0.00001987 -4911.5232511482 -7.08E-05 43 Broy./Diag. 0.40E+00 7.0 0.00000926 -4911.5231997109 5.14E-05 44 Broy./Diag. 0.40E+00 6.7 0.00001532 -4911.5231953138 4.40E-06 45 Broy./Diag. 0.40E+00 6.8 0.00001074 -4911.5231779096 1.74E-05 46 Broy./Diag. 0.40E+00 6.8 0.00000875 -4911.5232383265 -6.04E-05 47 Broy./Diag. 0.40E+00 7.1 0.00001703 -4911.5231927883 4.55E-05 48 Broy./Diag. 0.40E+00 7.1 0.00001652 -4911.5231476776 4.51E-05 49 Broy./Diag. 0.40E+00 7.0 0.00000651 -4911.5231982927 -5.06E-05 50 Broy./Diag. 0.40E+00 7.3 0.00001045 -4911.5232039393 -5.65E-06 51 Broy./Diag. 0.40E+00 7.0 0.00000633 -4911.5232166727 -1.27E-05 52 Broy./Diag. 0.40E+00 7.1 0.00000378 -4911.5231841000 3.26E-05 53 Broy./Diag. 0.40E+00 7.1 0.00000529 -4911.5232032064 -1.91E-05 54 Broy./Diag. 0.40E+00 7.2 0.00000663 -4911.5232152189 -1.20E-05 55 Broy./Diag. 0.40E+00 7.7 0.00000367 -4911.5231947560 2.05E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000617 -4911.5231939092 8.47E-07 57 Broy./Diag. 0.40E+00 7.3 0.00000517 -4911.5231888948 5.01E-06 58 Broy./Diag. 0.40E+00 6.8 0.00000296 -4911.5232133817 -2.45E-05 59 Broy./Diag. 0.40E+00 7.3 0.00000388 -4911.5231982272 1.52E-05 60 Broy./Diag. 0.40E+00 8.1 0.00000373 -4911.5231899956 8.23E-06 61 Broy./Diag. 0.40E+00 7.5 0.00000185 -4911.5232024036 -1.24E-05 62 Broy./Diag. 0.40E+00 10.0 0.00000209 -4911.5232025543 -1.51E-07 63 Broy./Diag. 0.40E+00 7.3 0.00000232 -4911.5232029636 -4.09E-07 64 Broy./Diag. 0.40E+00 9.9 0.00000142 -4911.5231924551 1.05E-05 65 Broy./Diag. 0.40E+00 9.6 0.00000215 -4911.5232016506 -9.20E-06 66 Broy./Diag. 0.40E+00 7.0 0.00000287 -4911.5232058784 -4.23E-06 67 Broy./Diag. 0.40E+00 7.3 0.00000171 -4911.5231966470 9.23E-06 68 Broy./Diag. 0.40E+00 7.2 0.00000155 -4911.5231978669 -1.22E-06 69 Broy./Diag. 0.40E+00 7.1 0.00000144 -4911.5231979720 -1.05E-07 70 Broy./Diag. 0.40E+00 7.9 0.00000065 -4911.5232043261 -6.35E-06 *** SCF run converged in 70 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008356903972 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.90861548184876 Hartree energy: 1781.45974158126637 Exchange-correlation energy: -779.56250496123118 Electronic entropic energy: -0.23871746774115 Fermi energy: 0.08703009966233 Total energy: -4911.52320432607848 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.523200798465950 MD| *************************************************************************** MD| Step number 1106 MD| Time [fs] 2212.000000 MD| Conserved quantity [hartree] -0.491117833803E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 520.816301 603.730804 MD| Energy drift per atom [K] 0.293239612037E+03 0.269106103239E+03 MD| Potential energy [hartree] -0.491152320080E+04 -0.491156586947E+04 MD| Kinetic energy [hartree] 0.344862773155E+00 0.375909226384E+00 MD| Temperature [K] 918.978234 1001.709735 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 8.9 0.03530925 -4911.5204379537 -4.91E+03 2 Broy./Diag. 0.40E+00 6.8 0.12457342 -4911.5668926878 -4.65E-02 3 Broy./Diag. 0.40E+00 8.6 0.15290051 -4911.2576253547 3.09E-01 4 Broy./Diag. 0.40E+00 9.6 0.08007088 -4911.6665292918 -4.09E-01 5 Broy./Diag. 0.40E+00 6.9 0.02024164 -4911.4892905914 1.77E-01 6 Broy./Diag. 0.40E+00 7.4 0.00443399 -4911.5184917878 -2.92E-02 7 Broy./Diag. 0.40E+00 7.0 0.00574252 -4911.5303676815 -1.19E-02 8 Broy./Diag. 0.40E+00 7.9 0.00457669 -4911.5223089981 8.06E-03 9 Broy./Diag. 0.40E+00 7.2 0.00170760 -4911.5200834277 2.23E-03 10 Broy./Diag. 0.40E+00 9.3 0.00098679 -4911.5300271626 -9.94E-03 11 Broy./Diag. 0.40E+00 7.4 0.00095189 -4911.5246428692 5.38E-03 12 Broy./Diag. 0.40E+00 10.2 0.00034907 -4911.5222511483 2.39E-03 13 Broy./Diag. 0.40E+00 9.2 0.00037703 -4911.5228955762 -6.44E-04 14 Broy./Diag. 0.40E+00 7.4 0.00054428 -4911.5241060024 -1.21E-03 15 Broy./Diag. 0.40E+00 6.6 0.00046902 -4911.5238784736 2.28E-04 16 Broy./Diag. 0.40E+00 7.3 0.00033820 -4911.5219547256 1.92E-03 17 Broy./Diag. 0.40E+00 7.1 0.00053239 -4911.5236806873 -1.73E-03 18 Broy./Diag. 0.40E+00 7.0 0.00024200 -4911.5242884650 -6.08E-04 19 Broy./Diag. 0.40E+00 6.9 0.00016617 -4911.5234788775 8.10E-04 20 Broy./Diag. 0.40E+00 6.6 0.00026459 -4911.5227555321 7.23E-04 21 Broy./Diag. 0.40E+00 8.0 0.00019982 -4911.5228617626 -1.06E-04 22 Broy./Diag. 0.40E+00 7.6 0.00011121 -4911.5235203450 -6.59E-04 23 Broy./Diag. 0.40E+00 6.6 0.00019673 -4911.5229381585 5.82E-04 24 Broy./Diag. 0.40E+00 7.3 0.00011290 -4911.5227433578 1.95E-04 25 Broy./Diag. 0.40E+00 6.6 0.00007579 -4911.5230670132 -3.24E-04 26 Broy./Diag. 0.40E+00 7.4 0.00010432 -4911.5233328492 -2.66E-04 27 Broy./Diag. 0.40E+00 7.1 0.00011949 -4911.5231338910 1.99E-04 28 Broy./Diag. 0.40E+00 7.3 0.00007277 -4911.5227278450 4.06E-04 29 Broy./Diag. 0.40E+00 7.1 0.00011806 -4911.5230907001 -3.63E-04 30 Broy./Diag. 0.40E+00 7.3 0.00008203 -4911.5232013771 -1.11E-04 31 Broy./Diag. 0.40E+00 7.1 0.00004771 -4911.5229907686 2.11E-04 32 Broy./Diag. 0.40E+00 7.1 0.00005142 -4911.5228326578 1.58E-04 33 Broy./Diag. 0.40E+00 6.9 0.00006232 -4911.5229602134 -1.28E-04 34 Broy./Diag. 0.40E+00 6.8 0.00003618 -4911.5231811358 -2.21E-04 35 Broy./Diag. 0.40E+00 6.9 0.00005887 -4911.5229717168 2.09E-04 36 Broy./Diag. 0.40E+00 7.1 0.00005409 -4911.5229061460 6.56E-05 37 Broy./Diag. 0.40E+00 7.0 0.00002579 -4911.5230148151 -1.09E-04 38 Broy./Diag. 0.40E+00 7.7 0.00002703 -4911.5230828369 -6.80E-05 39 Broy./Diag. 0.40E+00 6.9 0.00003868 -4911.5229877253 9.51E-05 40 Broy./Diag. 0.40E+00 7.5 0.00002572 -4911.5228519419 1.36E-04 41 Broy./Diag. 0.40E+00 6.9 0.00002437 -4911.5229981700 -1.46E-04 42 Broy./Diag. 0.40E+00 7.0 0.00002674 -4911.5230223529 -2.42E-05 43 Broy./Diag. 0.40E+00 6.9 0.00001151 -4911.5229707318 5.16E-05 44 Broy./Diag. 0.40E+00 7.1 0.00001310 -4911.5229371343 3.36E-05 45 Broy./Diag. 0.40E+00 7.1 0.00001583 -4911.5229809638 -4.38E-05 46 Broy./Diag. 0.40E+00 7.1 0.00001389 -4911.5230193430 -3.84E-05 47 Broy./Diag. 0.40E+00 7.1 0.00001442 -4911.5229390515 8.03E-05 48 Broy./Diag. 0.40E+00 6.8 0.00001916 -4911.5229287613 1.03E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000696 -4911.5229681446 -3.94E-05 50 Broy./Diag. 0.40E+00 7.2 0.00000868 -4911.5229883708 -2.02E-05 51 Broy./Diag. 0.40E+00 6.7 0.00000919 -4911.5229595570 2.88E-05 52 Broy./Diag. 0.40E+00 6.9 0.00000708 -4911.5229392295 2.03E-05 53 Broy./Diag. 0.40E+00 7.3 0.00000491 -4911.5229799426 -4.07E-05 54 Broy./Diag. 0.40E+00 7.3 0.00000869 -4911.5229778232 2.12E-06 55 Broy./Diag. 0.40E+00 7.1 0.00000355 -4911.5229588982 1.89E-05 56 Broy./Diag. 0.40E+00 7.3 0.00000475 -4911.5229499874 8.91E-06 57 Broy./Diag. 0.40E+00 7.9 0.00000564 -4911.5229671599 -1.72E-05 58 Broy./Diag. 0.40E+00 7.5 0.00000470 -4911.5229756107 -8.45E-06 59 Broy./Diag. 0.40E+00 7.3 0.00000301 -4911.5229490145 2.66E-05 60 Broy./Diag. 0.40E+00 7.1 0.00000514 -4911.5229525691 -3.55E-06 61 Broy./Diag. 0.40E+00 6.9 0.00000211 -4911.5229641438 -1.16E-05 62 Broy./Diag. 0.40E+00 6.8 0.00000206 -4911.5229674551 -3.31E-06 63 Broy./Diag. 0.40E+00 7.0 0.00000295 -4911.5229584296 9.03E-06 64 Broy./Diag. 0.40E+00 6.9 0.00000230 -4911.5229540374 4.39E-06 65 Broy./Diag. 0.40E+00 7.5 0.00000166 -4911.5229661362 -1.21E-05 66 Broy./Diag. 0.40E+00 7.2 0.00000348 -4911.5229632599 2.88E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000192 -4911.5229554214 7.84E-06 68 Broy./Diag. 0.40E+00 7.4 0.00000126 -4911.5229547306 6.91E-07 69 Broy./Diag. 0.40E+00 7.2 0.00000189 -4911.5229610312 -6.30E-06 70 Broy./Diag. 0.40E+00 7.1 0.00000140 -4911.5229636977 -2.67E-06 71 Broy./Diag. 0.40E+00 6.9 0.00000088 -4911.5229564970 7.20E-06 *** SCF run converged in 71 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008365777791 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.91813176261576 Hartree energy: 1781.45295626043026 Exchange-correlation energy: -779.56482146294911 Electronic entropic energy: -0.23888420738685 Fermi energy: 0.08704186751999 Total energy: -4911.52295649702046 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.522958861503867 MD| *************************************************************************** MD| Step number 1107 MD| Time [fs] 2214.000000 MD| Conserved quantity [hartree] -0.491117783403E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 528.732842 603.663055 MD| Energy drift per atom [K] 0.294286646781E+03 0.269128849891E+03 MD| Potential energy [hartree] -0.491152295886E+04 -0.491156583071E+04 MD| Kinetic energy [hartree] 0.345124832578E+00 0.375881417536E+00 MD| Temperature [K] 919.676561 1001.635631 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.03666119 -4911.5186922840 -4.91E+03 2 Broy./Diag. 0.40E+00 7.7 0.14498587 -4911.5909696398 -7.23E-02 3 Broy./Diag. 0.40E+00 7.5 0.16741474 -4911.1612207288 4.30E-01 4 Broy./Diag. 0.40E+00 7.5 0.07823087 -4911.6818953280 -5.21E-01 5 Broy./Diag. 0.40E+00 7.3 0.01801120 -4911.5012071173 1.81E-01 6 Broy./Diag. 0.40E+00 6.8 0.00515854 -4911.5062248695 -5.02E-03 7 Broy./Diag. 0.40E+00 7.3 0.00391973 -4911.5339539423 -2.77E-02 8 Broy./Diag. 0.40E+00 7.1 0.00390307 -4911.5024884362 3.15E-02 9 Broy./Diag. 0.40E+00 6.9 0.00152382 -4911.5230916120 -2.06E-02 10 Broy./Diag. 0.40E+00 7.4 0.00079031 -4911.5240193793 -9.28E-04 11 Broy./Diag. 0.40E+00 7.5 0.00084913 -4911.5225400806 1.48E-03 12 Broy./Diag. 0.40E+00 7.3 0.00037397 -4911.5212418250 1.30E-03 13 Broy./Diag. 0.40E+00 7.3 0.00031139 -4911.5211457099 9.61E-05 14 Broy./Diag. 0.40E+00 7.5 0.00045985 -4911.5236181248 -2.47E-03 15 Broy./Diag. 0.40E+00 7.4 0.00053918 -4911.5205471204 3.07E-03 16 Broy./Diag. 0.40E+00 7.2 0.00035890 -4911.5211645590 -6.17E-04 17 Broy./Diag. 0.40E+00 7.4 0.00053046 -4911.5216723594 -5.08E-04 18 Broy./Diag. 0.40E+00 7.6 0.00020385 -4911.5222143284 -5.42E-04 19 Broy./Diag. 0.40E+00 7.0 0.00016215 -4911.5219020999 3.12E-04 20 Broy./Diag. 0.40E+00 7.0 0.00017830 -4911.5206440578 1.26E-03 21 Broy./Diag. 0.40E+00 6.9 0.00019756 -4911.5219731880 -1.33E-03 22 Broy./Diag. 0.40E+00 7.6 0.00013376 -4911.5216297056 3.43E-04 23 Broy./Diag. 0.40E+00 7.3 0.00023225 -4911.5214296633 2.00E-04 24 Broy./Diag. 0.40E+00 7.0 0.00014404 -4911.5211626698 2.67E-04 25 Broy./Diag. 0.40E+00 7.6 0.00009818 -4911.5213562346 -1.94E-04 26 Broy./Diag. 0.40E+00 6.8 0.00009569 -4911.5220000794 -6.44E-04 27 Broy./Diag. 0.40E+00 7.9 0.00014137 -4911.5211035120 8.97E-04 28 Broy./Diag. 0.40E+00 6.9 0.00009629 -4911.5213436360 -2.40E-04 29 Broy./Diag. 0.40E+00 7.3 0.00011107 -4911.5214148307 -7.12E-05 30 Broy./Diag. 0.40E+00 7.2 0.00007688 -4911.5215483326 -1.34E-04 31 Broy./Diag. 0.40E+00 7.3 0.00004334 -4911.5214254650 1.23E-04 32 Broy./Diag. 0.40E+00 7.5 0.00003840 -4911.5211398221 2.86E-04 33 Broy./Diag. 0.40E+00 7.3 0.00006949 -4911.5215355083 -3.96E-04 34 Broy./Diag. 0.40E+00 7.2 0.00005901 -4911.5214014648 1.34E-04 35 Broy./Diag. 0.40E+00 7.2 0.00007173 -4911.5213448955 5.66E-05 36 Broy./Diag. 0.40E+00 6.4 0.00006821 -4911.5212405286 1.04E-04 37 Broy./Diag. 0.40E+00 7.1 0.00002608 -4911.5213284470 -8.79E-05 38 Broy./Diag. 0.40E+00 7.2 0.00001939 -4911.5214885313 -1.60E-04 39 Broy./Diag. 0.40E+00 6.9 0.00003200 -4911.5212616866 2.27E-04 40 Broy./Diag. 0.40E+00 7.3 0.00003070 -4911.5213274959 -6.58E-05 41 Broy./Diag. 0.40E+00 7.2 0.00002281 -4911.5213486029 -2.11E-05 42 Broy./Diag. 0.40E+00 7.7 0.00003199 -4911.5213772004 -2.86E-05 43 Broy./Diag. 0.40E+00 6.4 0.00001524 -4911.5213309513 4.62E-05 44 Broy./Diag. 0.40E+00 6.9 0.00001306 -4911.5212384277 9.25E-05 45 Broy./Diag. 0.40E+00 7.3 0.00001796 -4911.5213915846 -1.53E-04 46 Broy./Diag. 0.40E+00 7.1 0.00002056 -4911.5213342347 5.73E-05 47 Broy./Diag. 0.40E+00 7.1 0.00001378 -4911.5213204832 1.38E-05 48 Broy./Diag. 0.40E+00 6.9 0.00001863 -4911.5212973544 2.31E-05 49 Broy./Diag. 0.40E+00 6.9 0.00000659 -4911.5213217221 -2.44E-05 50 Broy./Diag. 0.40E+00 7.9 0.00000599 -4911.5213556882 -3.40E-05 51 Broy./Diag. 0.40E+00 7.8 0.00000823 -4911.5212842078 7.15E-05 52 Broy./Diag. 0.40E+00 7.0 0.00001212 -4911.5213153784 -3.12E-05 53 Broy./Diag. 0.40E+00 7.3 0.00000668 -4911.5213221571 -6.78E-06 54 Broy./Diag. 0.40E+00 7.1 0.00001207 -4911.5213312515 -9.09E-06 55 Broy./Diag. 0.40E+00 7.1 0.00000492 -4911.5213135175 1.77E-05 56 Broy./Diag. 0.40E+00 7.3 0.00000376 -4911.5212888330 2.47E-05 57 Broy./Diag. 0.40E+00 6.9 0.00000413 -4911.5213343071 -4.55E-05 58 Broy./Diag. 0.40E+00 7.1 0.00000529 -4911.5213144435 1.99E-05 59 Broy./Diag. 0.40E+00 7.3 0.00000364 -4911.5213111909 3.25E-06 60 Broy./Diag. 0.40E+00 7.2 0.00000607 -4911.5213056045 5.59E-06 61 Broy./Diag. 0.40E+00 7.5 0.00000279 -4911.5213148015 -9.20E-06 62 Broy./Diag. 0.40E+00 7.2 0.00000239 -4911.5213231488 -8.35E-06 63 Broy./Diag. 0.40E+00 6.5 0.00000301 -4911.5212960425 2.71E-05 64 Broy./Diag. 0.40E+00 7.1 0.00000368 -4911.5213118129 -1.58E-05 65 Broy./Diag. 0.40E+00 6.9 0.00000243 -4911.5213124566 -6.44E-07 66 Broy./Diag. 0.40E+00 7.5 0.00000359 -4911.5213151632 -2.71E-06 67 Broy./Diag. 0.40E+00 7.3 0.00000180 -4911.5213091958 5.97E-06 68 Broy./Diag. 0.40E+00 7.0 0.00000117 -4911.5213049530 4.24E-06 69 Broy./Diag. 0.40E+00 7.3 0.00000140 -4911.5213162452 -1.13E-05 70 Broy./Diag. 0.40E+00 7.1 0.00000191 -4911.5213082887 7.96E-06 71 Broy./Diag. 0.40E+00 6.8 0.00000163 -4911.5213083190 -3.03E-08 72 Broy./Diag. 0.40E+00 6.9 0.00000242 -4911.5213063394 1.98E-06 73 Broy./Diag. 0.40E+00 7.1 0.00000138 -4911.5213107978 -4.46E-06 74 Broy./Diag. 0.40E+00 7.4 0.00000084 -4911.5213124285 -1.63E-06 *** SCF run converged in 74 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008375815648 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.93340850045024 Hartree energy: 1781.44291002843238 Exchange-correlation energy: -779.56821709790438 Electronic entropic energy: -0.23907506725360 Fermi energy: 0.08706079051628 Total energy: -4911.52131242853375 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.521308193488949 MD| *************************************************************************** MD| Step number 1108 MD| Time [fs] 2216.000000 MD| Conserved quantity [hartree] -0.491117910390E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 540.692876 603.606222 MD| Energy drift per atom [K] 0.291648528121E+03 0.269149174510E+03 MD| Potential energy [hartree] -0.491152130819E+04 -0.491156579052E+04 MD| Kinetic energy [hartree] 0.342204290497E+00 0.375851023017E+00 MD| Temperature [K] 911.894003 1001.554637 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.04476277 -4911.5161158766 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.17168632 -4911.6222874249 -1.06E-01 3 Broy./Diag. 0.40E+00 6.5 0.17830338 -4911.0657840475 5.57E-01 4 Broy./Diag. 0.40E+00 7.1 0.06759553 -4911.6575160495 -5.92E-01 5 Broy./Diag. 0.40E+00 6.9 0.01570725 -4911.5139933832 1.44E-01 6 Broy./Diag. 0.40E+00 7.7 0.00539243 -4911.4957227904 1.83E-02 7 Broy./Diag. 0.40E+00 6.9 0.00294871 -4911.5322666780 -3.65E-02 8 Broy./Diag. 0.40E+00 7.5 0.00310150 -4911.5027581041 2.95E-02 9 Broy./Diag. 0.40E+00 7.5 0.00121374 -4911.5211362326 -1.84E-02 10 Broy./Diag. 0.40E+00 7.3 0.00071249 -4911.5207646099 3.72E-04 11 Broy./Diag. 0.40E+00 6.9 0.00071571 -4911.5196721730 1.09E-03 12 Broy./Diag. 0.40E+00 7.5 0.00026268 -4911.5190735033 5.99E-04 13 Broy./Diag. 0.40E+00 7.2 0.00030868 -4911.5188667021 2.07E-04 14 Broy./Diag. 0.40E+00 7.2 0.00032536 -4911.5208912719 -2.02E-03 15 Broy./Diag. 0.40E+00 7.0 0.00052780 -4911.5179640912 2.93E-03 16 Broy./Diag. 0.40E+00 7.1 0.00050518 -4911.5186551942 -6.91E-04 17 Broy./Diag. 0.40E+00 7.5 0.00041988 -4911.5190031648 -3.48E-04 18 Broy./Diag. 0.40E+00 7.7 0.00022554 -4911.5196532008 -6.50E-04 19 Broy./Diag. 0.40E+00 7.3 0.00015466 -4911.5192278061 4.25E-04 20 Broy./Diag. 0.40E+00 7.1 0.00014642 -4911.5181147160 1.11E-03 21 Broy./Diag. 0.40E+00 7.5 0.00015228 -4911.5192222863 -1.11E-03 22 Broy./Diag. 0.40E+00 7.3 0.00016776 -4911.5189750488 2.47E-04 23 Broy./Diag. 0.40E+00 6.9 0.00019233 -4911.5188464354 1.29E-04 24 Broy./Diag. 0.40E+00 6.7 0.00017661 -4911.5184196527 4.27E-04 25 Broy./Diag. 0.40E+00 7.1 0.00006712 -4911.5187056516 -2.86E-04 26 Broy./Diag. 0.40E+00 7.5 0.00009579 -4911.5192484500 -5.43E-04 27 Broy./Diag. 0.40E+00 7.1 0.00008095 -4911.5185450190 7.03E-04 28 Broy./Diag. 0.40E+00 7.3 0.00008709 -4911.5186891533 -1.44E-04 29 Broy./Diag. 0.40E+00 6.6 0.00005085 -4911.5187248601 -3.57E-05 30 Broy./Diag. 0.40E+00 7.1 0.00006660 -4911.5188801028 -1.55E-04 31 Broy./Diag. 0.40E+00 6.9 0.00002739 -4911.5187447365 1.35E-04 32 Broy./Diag. 0.40E+00 6.7 0.00004300 -4911.5185198051 2.25E-04 33 Broy./Diag. 0.40E+00 7.8 0.00003677 -4911.5188443957 -3.25E-04 34 Broy./Diag. 0.40E+00 7.3 0.00006299 -4911.5187450392 9.94E-05 35 Broy./Diag. 0.40E+00 7.1 0.00004517 -4911.5187239854 2.11E-05 36 Broy./Diag. 0.40E+00 6.8 0.00005274 -4911.5185906821 1.33E-04 37 Broy./Diag. 0.40E+00 6.8 0.00001622 -4911.5186914953 -1.01E-04 38 Broy./Diag. 0.40E+00 7.1 0.00002160 -4911.5188005962 -1.09E-04 39 Broy./Diag. 0.40E+00 7.3 0.00001870 -4911.5186287593 1.72E-04 40 Broy./Diag. 0.40E+00 7.0 0.00002739 -4911.5186724177 -4.37E-05 41 Broy./Diag. 0.40E+00 8.1 0.00002237 -4911.5186839961 -1.16E-05 42 Broy./Diag. 0.40E+00 7.4 0.00002868 -4911.5187226149 -3.86E-05 43 Broy./Diag. 0.40E+00 7.1 0.00001168 -4911.5186692206 5.34E-05 44 Broy./Diag. 0.40E+00 7.5 0.00001234 -4911.5185979532 7.13E-05 45 Broy./Diag. 0.40E+00 7.3 0.00001268 -4911.5187108228 -1.13E-04 46 Broy./Diag. 0.40E+00 7.3 0.00001475 -4911.5186775831 3.32E-05 47 Broy./Diag. 0.40E+00 7.3 0.00001228 -4911.5186696556 7.93E-06 48 Broy./Diag. 0.40E+00 7.3 0.00001064 -4911.5186485202 2.11E-05 49 Broy./Diag. 0.40E+00 7.5 0.00000600 -4911.5186696200 -2.11E-05 50 Broy./Diag. 0.40E+00 7.3 0.00000561 -4911.5186889384 -1.93E-05 51 Broy./Diag. 0.40E+00 6.9 0.00000745 -4911.5186347047 5.42E-05 52 Broy./Diag. 0.40E+00 7.1 0.00000810 -4911.5186583672 -2.37E-05 53 Broy./Diag. 0.40E+00 6.6 0.00000916 -4911.5186622199 -3.85E-06 54 Broy./Diag. 0.40E+00 6.8 0.00000770 -4911.5186768099 -1.46E-05 55 Broy./Diag. 0.40E+00 7.3 0.00000497 -4911.5186576534 1.92E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000253 -4911.5186453122 1.23E-05 57 Broy./Diag. 0.40E+00 7.3 0.00000359 -4911.5186718350 -2.65E-05 58 Broy./Diag. 0.40E+00 7.9 0.00000318 -4911.5186590070 1.28E-05 59 Broy./Diag. 0.40E+00 7.2 0.00000468 -4911.5186562736 2.73E-06 60 Broy./Diag. 0.40E+00 7.3 0.00000364 -4911.5186496897 6.58E-06 61 Broy./Diag. 0.40E+00 7.4 0.00000317 -4911.5186605205 -1.08E-05 62 Broy./Diag. 0.40E+00 7.1 0.00000195 -4911.5186648573 -4.34E-06 63 Broy./Diag. 0.40E+00 7.4 0.00000247 -4911.5186455315 1.93E-05 64 Broy./Diag. 0.40E+00 6.8 0.00000179 -4911.5186563497 -1.08E-05 65 Broy./Diag. 0.40E+00 6.9 0.00000229 -4911.5186568650 -5.15E-07 66 Broy./Diag. 0.40E+00 7.1 0.00000173 -4911.5186592020 -2.34E-06 67 Broy./Diag. 0.40E+00 6.8 0.00000157 -4911.5186535264 5.68E-06 68 Broy./Diag. 0.40E+00 7.2 0.00000082 -4911.5186526891 8.37E-07 *** SCF run converged in 68 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008388461788 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.95547264930883 Hartree energy: 1781.42923754943331 Exchange-correlation energy: -779.57379240120349 Electronic entropic energy: -0.23923190263328 Fermi energy: 0.08708921049237 Total energy: -4911.51865268905385 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.518653701549738 MD| *************************************************************************** MD| Step number 1109 MD| Time [fs] 2218.000000 MD| Conserved quantity [hartree] -0.491116532916E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 497.577698 603.510615 MD| Energy drift per atom [K] 0.320265071832E+03 0.269195266393E+03 MD| Potential energy [hartree] -0.491151865370E+04 -0.491156574802E+04 MD| Kinetic energy [hartree] 0.353324541631E+00 0.375830710591E+00 MD| Temperature [K] 941.526858 1001.500509 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.05062098 -4911.5126817602 -4.91E+03 2 Broy./Diag. 0.40E+00 7.8 0.19072065 -4911.6627917473 -1.50E-01 3 Broy./Diag. 0.40E+00 7.1 0.18044212 -4910.9738010377 6.89E-01 4 Broy./Diag. 0.40E+00 6.9 0.05446816 -4911.6255730438 -6.52E-01 5 Broy./Diag. 0.40E+00 6.9 0.01402292 -4911.5277768098 9.78E-02 6 Broy./Diag. 0.40E+00 7.1 0.00535865 -4911.4875134249 4.03E-02 7 Broy./Diag. 0.40E+00 7.3 0.00530119 -4911.5306866438 -4.32E-02 8 Broy./Diag. 0.40E+00 6.7 0.00496057 -4911.5045316815 2.62E-02 9 Broy./Diag. 0.40E+00 7.1 0.00122309 -4911.5155956802 -1.11E-02 10 Broy./Diag. 0.40E+00 7.3 0.00067722 -4911.5175244366 -1.93E-03 11 Broy./Diag. 0.40E+00 6.9 0.00072242 -4911.5168264380 6.98E-04 12 Broy./Diag. 0.40E+00 7.0 0.00032748 -4911.5164454449 3.81E-04 13 Broy./Diag. 0.40E+00 7.5 0.00036610 -4911.5151178374 1.33E-03 14 Broy./Diag. 0.40E+00 6.9 0.00051750 -4911.5174815596 -2.36E-03 15 Broy./Diag. 0.40E+00 7.1 0.00060559 -4911.5151966582 2.28E-03 16 Broy./Diag. 0.40E+00 6.7 0.00035065 -4911.5147286139 4.68E-04 17 Broy./Diag. 0.40E+00 7.5 0.00038879 -4911.5154976341 -7.69E-04 18 Broy./Diag. 0.40E+00 7.3 0.00021867 -4911.5160414368 -5.44E-04 19 Broy./Diag. 0.40E+00 7.1 0.00018295 -4911.5160753477 -3.39E-05 20 Broy./Diag. 0.40E+00 8.0 0.00019009 -4911.5147565787 1.32E-03 21 Broy./Diag. 0.40E+00 7.2 0.00017467 -4911.5156176270 -8.61E-04 22 Broy./Diag. 0.40E+00 9.3 0.00011751 -4911.5156183513 -7.24E-07 23 Broy./Diag. 0.40E+00 6.8 0.00017055 -4911.5153109458 3.07E-04 24 Broy./Diag. 0.40E+00 8.0 0.00015845 -4911.5150641512 2.47E-04 25 Broy./Diag. 0.40E+00 10.5 0.00009485 -4911.5151037004 -3.95E-05 26 Broy./Diag. 0.40E+00 7.7 0.00012058 -4911.5157926811 -6.89E-04 27 Broy./Diag. 0.40E+00 7.5 0.00010816 -4911.5151418151 6.51E-04 28 Broy./Diag. 0.40E+00 7.2 0.00006767 -4911.5151237051 1.81E-05 29 Broy./Diag. 0.40E+00 7.1 0.00005887 -4911.5152572014 -1.33E-04 30 Broy./Diag. 0.40E+00 7.9 0.00006442 -4911.5153161979 -5.90E-05 31 Broy./Diag. 0.40E+00 7.2 0.00003897 -4911.5152505832 6.56E-05 32 Broy./Diag. 0.40E+00 10.0 0.00005556 -4911.5149534774 2.97E-04 33 Broy./Diag. 0.40E+00 7.7 0.00005481 -4911.5152620082 -3.09E-04 34 Broy./Diag. 0.40E+00 7.3 0.00004877 -4911.5152216355 4.04E-05 35 Broy./Diag. 0.40E+00 10.3 0.00004666 -4911.5151320588 8.96E-05 36 Broy./Diag. 0.40E+00 7.0 0.00004871 -4911.5150658800 6.62E-05 37 Broy./Diag. 0.40E+00 7.1 0.00002008 -4911.5151125192 -4.66E-05 38 Broy./Diag. 0.40E+00 7.1 0.00002810 -4911.5152393242 -1.27E-04 39 Broy./Diag. 0.40E+00 8.0 0.00002440 -4911.5150700539 1.69E-04 40 Broy./Diag. 0.40E+00 6.9 0.00002073 -4911.5150861970 -1.61E-05 41 Broy./Diag. 0.40E+00 9.2 0.00002014 -4911.5151219507 -3.58E-05 42 Broy./Diag. 0.40E+00 7.4 0.00002693 -4911.5151264611 -4.51E-06 43 Broy./Diag. 0.40E+00 8.7 0.00001278 -4911.5151029738 2.35E-05 44 Broy./Diag. 0.40E+00 10.3 0.00001811 -4911.5150188918 8.41E-05 45 Broy./Diag. 0.40E+00 6.9 0.00001593 -4911.5151297426 -1.11E-04 46 Broy./Diag. 0.40E+00 6.9 0.00001236 -4911.5151050458 2.47E-05 47 Broy./Diag. 0.40E+00 7.3 0.00001084 -4911.5150784420 2.66E-05 48 Broy./Diag. 0.40E+00 6.9 0.00001067 -4911.5150732738 5.17E-06 49 Broy./Diag. 0.40E+00 7.3 0.00000522 -4911.5150822621 -8.99E-06 50 Broy./Diag. 0.40E+00 7.3 0.00000870 -4911.5151027590 -2.05E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000922 -4911.5150478388 5.49E-05 52 Broy./Diag. 0.40E+00 6.9 0.00000727 -4911.5150665294 -1.87E-05 53 Broy./Diag. 0.40E+00 8.1 0.00000782 -4911.5150782547 -1.17E-05 54 Broy./Diag. 0.40E+00 7.3 0.00000751 -4911.5150802633 -2.01E-06 55 Broy./Diag. 0.40E+00 6.8 0.00000446 -4911.5150682720 1.20E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000434 -4911.5150546092 1.37E-05 57 Broy./Diag. 0.40E+00 6.9 0.00000431 -4911.5150804890 -2.59E-05 58 Broy./Diag. 0.40E+00 6.9 0.00000332 -4911.5150680467 1.24E-05 59 Broy./Diag. 0.40E+00 7.1 0.00000377 -4911.5150611226 6.92E-06 60 Broy./Diag. 0.40E+00 7.1 0.00000345 -4911.5150611825 -5.99E-08 61 Broy./Diag. 0.40E+00 7.3 0.00000288 -4911.5150661178 -4.94E-06 62 Broy./Diag. 0.40E+00 7.3 0.00000313 -4911.5150715077 -5.39E-06 63 Broy./Diag. 0.40E+00 7.1 0.00000298 -4911.5150518557 1.97E-05 64 Broy./Diag. 0.40E+00 7.1 0.00000208 -4911.5150618720 -1.00E-05 65 Broy./Diag. 0.40E+00 7.1 0.00000199 -4911.5150645836 -2.71E-06 66 Broy./Diag. 0.40E+00 7.3 0.00000169 -4911.5150632079 1.38E-06 67 Broy./Diag. 0.40E+00 7.3 0.00000149 -4911.5150597029 3.50E-06 68 Broy./Diag. 0.40E+00 7.4 0.00000139 -4911.5150578459 1.86E-06 69 Broy./Diag. 0.40E+00 7.3 0.00000155 -4911.5150651415 -7.30E-06 70 Broy./Diag. 0.40E+00 7.4 0.00000138 -4911.5150587509 6.39E-06 71 Broy./Diag. 0.40E+00 6.9 0.00000118 -4911.5150572451 1.51E-06 72 Broy./Diag. 0.40E+00 7.0 0.00000116 -4911.5150582291 -9.84E-07 73 Broy./Diag. 0.40E+00 7.1 0.00000111 -4911.5150604370 -2.21E-06 74 Broy./Diag. 0.40E+00 6.9 0.00000089 -4911.5150606926 -2.56E-07 *** SCF run converged in 74 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008406250224 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.98580444515483 Hartree energy: 1781.41083371612558 Exchange-correlation energy: -779.58198199742560 Electronic entropic energy: -0.23937837999755 Fermi energy: 0.08712970067873 Total energy: -4911.51506069258539 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.515056710505633 MD| *************************************************************************** MD| Step number 1110 MD| Time [fs] 2220.000000 MD| Conserved quantity [hartree] -0.491116781094E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 560.239833 603.471632 MD| Energy drift per atom [K] 0.315109255796E+03 0.269236630347E+03 MD| Potential energy [hartree] -0.491151505671E+04 -0.491156570235E+04 MD| Kinetic energy [hartree] 0.347245767952E+00 0.375804958390E+00 MD| Temperature [K] 925.328355 1001.431885 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.04364027 -4911.5088730983 -4.91E+03 2 Broy./Diag. 0.40E+00 7.7 0.16848836 -4911.6599603999 -1.51E-01 3 Broy./Diag. 0.40E+00 7.1 0.16752585 -4910.9847517470 6.75E-01 4 Broy./Diag. 0.40E+00 7.3 0.05705814 -4911.6448262763 -6.60E-01 5 Broy./Diag. 0.40E+00 7.2 0.01370083 -4911.5246472187 1.20E-01 6 Broy./Diag. 0.40E+00 6.8 0.00685289 -4911.4839841414 4.07E-02 7 Broy./Diag. 0.40E+00 7.0 0.00792004 -4911.5276656367 -4.37E-02 8 Broy./Diag. 0.40E+00 7.3 0.00502495 -4911.5056340397 2.20E-02 9 Broy./Diag. 0.40E+00 7.3 0.00088667 -4911.5110496007 -5.42E-03 10 Broy./Diag. 0.40E+00 6.7 0.00091901 -4911.5142587716 -3.21E-03 11 Broy./Diag. 0.40E+00 7.3 0.00091360 -4911.5135525120 7.06E-04 12 Broy./Diag. 0.40E+00 7.1 0.00044205 -4911.5125464725 1.01E-03 13 Broy./Diag. 0.40E+00 7.3 0.00053870 -4911.5107132873 1.83E-03 14 Broy./Diag. 0.40E+00 7.3 0.00068250 -4911.5134283496 -2.72E-03 15 Broy./Diag. 0.40E+00 6.6 0.00041366 -4911.5120907530 1.34E-03 16 Broy./Diag. 0.40E+00 7.1 0.00048770 -4911.5108695975 1.22E-03 17 Broy./Diag. 0.40E+00 7.5 0.00052735 -4911.5113778751 -5.08E-04 18 Broy./Diag. 0.40E+00 6.9 0.00021476 -4911.5120611352 -6.83E-04 19 Broy./Diag. 0.40E+00 7.5 0.00023521 -4911.5125946930 -5.34E-04 20 Broy./Diag. 0.40E+00 7.2 0.00026407 -4911.5110842355 1.51E-03 21 Broy./Diag. 0.40E+00 7.1 0.00016050 -4911.5116386194 -5.54E-04 22 Broy./Diag. 0.40E+00 7.3 0.00018564 -4911.5118605415 -2.22E-04 23 Broy./Diag. 0.40E+00 6.8 0.00026749 -4911.5115466079 3.14E-04 24 Broy./Diag. 0.40E+00 7.2 0.00015165 -4911.5111847841 3.62E-04 25 Broy./Diag. 0.40E+00 7.3 0.00015480 -4911.5109518937 2.33E-04 26 Broy./Diag. 0.40E+00 7.1 0.00017516 -4911.5119439557 -9.92E-04 27 Broy./Diag. 0.40E+00 6.8 0.00011651 -4911.5113752161 5.69E-04 28 Broy./Diag. 0.40E+00 7.4 0.00009641 -4911.5111762084 1.99E-04 29 Broy./Diag. 0.40E+00 6.9 0.00010695 -4911.5112870638 -1.11E-04 30 Broy./Diag. 0.40E+00 7.2 0.00007519 -4911.5114144131 -1.27E-04 31 Broy./Diag. 0.40E+00 6.9 0.00007621 -4911.5113855505 2.89E-05 32 Broy./Diag. 0.40E+00 7.3 0.00008712 -4911.5109068501 4.79E-04 33 Broy./Diag. 0.40E+00 7.3 0.00006758 -4911.5112147129 -3.08E-04 34 Broy./Diag. 0.40E+00 7.1 0.00006855 -4911.5113093952 -9.47E-05 35 Broy./Diag. 0.40E+00 7.5 0.00007160 -4911.5111783206 1.31E-04 36 Broy./Diag. 0.40E+00 7.1 0.00005800 -4911.5110743848 1.04E-04 37 Broy./Diag. 0.40E+00 6.6 0.00003778 -4911.5110857130 -1.13E-05 38 Broy./Diag. 0.40E+00 6.9 0.00004024 -4911.5112988425 -2.13E-04 39 Broy./Diag. 0.40E+00 7.1 0.00002979 -4911.5111128783 1.86E-04 40 Broy./Diag. 0.40E+00 7.5 0.00002951 -4911.5110709567 4.19E-05 41 Broy./Diag. 0.40E+00 7.2 0.00003040 -4911.5111227086 -5.18E-05 42 Broy./Diag. 0.40E+00 7.3 0.00003609 -4911.5111501461 -2.74E-05 43 Broy./Diag. 0.40E+00 6.9 0.00002551 -4911.5111303520 1.98E-05 44 Broy./Diag. 0.40E+00 6.9 0.00002951 -4911.5109805939 1.50E-04 45 Broy./Diag. 0.40E+00 7.2 0.00001902 -4911.5111187938 -1.38E-04 46 Broy./Diag. 0.40E+00 6.9 0.00001678 -4911.5111189366 -1.43E-07 47 Broy./Diag. 0.40E+00 6.9 0.00001390 -4911.5110791066 3.98E-05 48 Broy./Diag. 0.40E+00 7.1 0.00001719 -4911.5110585436 2.06E-05 49 Broy./Diag. 0.40E+00 6.4 0.00001053 -4911.5110691302 -1.06E-05 50 Broy./Diag. 0.40E+00 7.0 0.00001624 -4911.5111093588 -4.02E-05 51 Broy./Diag. 0.40E+00 7.1 0.00001272 -4911.5110343732 7.50E-05 52 Broy./Diag. 0.40E+00 7.3 0.00000998 -4911.5110384056 -4.03E-06 53 Broy./Diag. 0.40E+00 7.6 0.00001031 -4911.5110619196 -2.35E-05 54 Broy./Diag. 0.40E+00 7.4 0.00001211 -4911.5110694808 -7.56E-06 55 Broy./Diag. 0.40E+00 7.4 0.00000614 -4911.5110572577 1.22E-05 56 Broy./Diag. 0.40E+00 7.2 0.00000754 -4911.5110317614 2.55E-05 57 Broy./Diag. 0.40E+00 7.2 0.00000588 -4911.5110658773 -3.41E-05 58 Broy./Diag. 0.40E+00 6.9 0.00000424 -4911.5110551484 1.07E-05 59 Broy./Diag. 0.40E+00 6.8 0.00000574 -4911.5110418394 1.33E-05 60 Broy./Diag. 0.40E+00 6.7 0.00000693 -4911.5110378432 4.00E-06 61 Broy./Diag. 0.40E+00 7.3 0.00000403 -4911.5110453868 -7.54E-06 62 Broy./Diag. 0.40E+00 8.5 0.00000527 -4911.5110567532 -1.14E-05 63 Broy./Diag. 0.40E+00 7.2 0.00000427 -4911.5110302308 2.65E-05 64 Broy./Diag. 0.40E+00 7.1 0.00000211 -4911.5110388952 -8.66E-06 65 Broy./Diag. 0.40E+00 7.1 0.00000305 -4911.5110439485 -5.05E-06 66 Broy./Diag. 0.40E+00 7.3 0.00000356 -4911.5110438398 1.09E-07 67 Broy./Diag. 0.40E+00 7.4 0.00000202 -4911.5110379604 5.88E-06 68 Broy./Diag. 0.40E+00 6.8 0.00000245 -4911.5110331572 4.80E-06 69 Broy./Diag. 0.40E+00 7.3 0.00000249 -4911.5110438003 -1.06E-05 70 Broy./Diag. 0.40E+00 7.9 0.00000135 -4911.5110374774 6.32E-06 71 Broy./Diag. 0.40E+00 7.3 0.00000213 -4911.5110333283 4.15E-06 72 Broy./Diag. 0.40E+00 7.1 0.00000235 -4911.5110334931 -1.65E-07 73 Broy./Diag. 0.40E+00 6.9 0.00000128 -4911.5110371023 -3.61E-06 74 Broy./Diag. 0.40E+00 6.6 0.00000140 -4911.5110388482 -1.75E-06 75 Broy./Diag. 0.40E+00 6.8 0.00000120 -4911.5110318200 7.03E-06 76 Broy./Diag. 0.40E+00 7.3 0.00000063 -4911.5110351656 -3.35E-06 *** SCF run converged in 76 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008425897437 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2750.01531949313494 Hartree energy: 1781.39285396725199 Exchange-correlation energy: -779.58937104095639 Electronic entropic energy: -0.23949933668915 Fermi energy: 0.08716857711029 Total energy: -4911.51103516564581 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.511031430558432 MD| *************************************************************************** MD| Step number 1111 MD| Time [fs] 2222.000000 MD| Conserved quantity [hartree] -0.491117324719E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 551.264140 603.424641 MD| Energy drift per atom [K] 0.303815635628E+03 0.269267754564E+03 MD| Potential energy [hartree] -0.491151103143E+04 -0.491156565314E+04 MD| Kinetic energy [hartree] 0.337784236942E+00 0.375770736318E+00 MD| Temperature [K] 900.115599 1001.340692 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.8 0.02958713 -4911.5054014733 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.12175749 -4911.6250995906 -1.20E-01 3 Broy./Diag. 0.40E+00 7.2 0.13896467 -4911.1227008153 5.02E-01 4 Broy./Diag. 0.40E+00 7.3 0.06114651 -4911.6678219023 -5.45E-01 5 Broy./Diag. 0.40E+00 7.1 0.01378615 -4911.5105751273 1.57E-01 6 Broy./Diag. 0.40E+00 7.4 0.00625319 -4911.4886911735 2.19E-02 7 Broy./Diag. 0.40E+00 6.9 0.00705273 -4911.5229672329 -3.43E-02 8 Broy./Diag. 0.40E+00 7.1 0.00412078 -4911.5001118001 2.29E-02 9 Broy./Diag. 0.40E+00 7.1 0.00114305 -4911.5081840901 -8.07E-03 10 Broy./Diag. 0.40E+00 6.9 0.00091427 -4911.5103500832 -2.17E-03 11 Broy./Diag. 0.40E+00 7.1 0.00077105 -4911.5098400329 5.10E-04 12 Broy./Diag. 0.40E+00 7.2 0.00041469 -4911.5074098720 2.43E-03 13 Broy./Diag. 0.40E+00 7.5 0.00026503 -4911.5072962872 1.14E-04 14 Broy./Diag. 0.40E+00 7.5 0.00045180 -4911.5092144605 -1.92E-03 15 Broy./Diag. 0.40E+00 7.3 0.00038141 -4911.5074182336 1.80E-03 16 Broy./Diag. 0.40E+00 7.5 0.00026712 -4911.5076954465 -2.77E-04 17 Broy./Diag. 0.40E+00 6.8 0.00031188 -4911.5077496400 -5.42E-05 18 Broy./Diag. 0.40E+00 7.0 0.00024439 -4911.5081861871 -4.37E-04 19 Broy./Diag. 0.40E+00 7.3 0.00012948 -4911.5076397804 5.46E-04 20 Broy./Diag. 0.40E+00 7.7 0.00014760 -4911.5067413958 8.98E-04 21 Broy./Diag. 0.40E+00 6.9 0.00013472 -4911.5076293902 -8.88E-04 22 Broy./Diag. 0.40E+00 7.3 0.00006193 -4911.5075484672 8.09E-05 23 Broy./Diag. 0.40E+00 6.9 0.00008280 -4911.5074423367 1.06E-04 24 Broy./Diag. 0.40E+00 7.1 0.00007728 -4911.5072841659 1.58E-04 25 Broy./Diag. 0.40E+00 6.7 0.00003730 -4911.5074302944 -1.46E-04 26 Broy./Diag. 0.40E+00 7.3 0.00004485 -4911.5076017991 -1.72E-04 27 Broy./Diag. 0.40E+00 7.3 0.00005726 -4911.5072752043 3.27E-04 28 Broy./Diag. 0.40E+00 7.0 0.00003599 -4911.5073355824 -6.04E-05 29 Broy./Diag. 0.40E+00 7.5 0.00004223 -4911.5073643161 -2.87E-05 30 Broy./Diag. 0.40E+00 7.2 0.00004945 -4911.5074504126 -8.61E-05 31 Broy./Diag. 0.40E+00 7.2 0.00001931 -4911.5073411685 1.09E-04 32 Broy./Diag. 0.40E+00 7.1 0.00002256 -4911.5072592515 8.19E-05 33 Broy./Diag. 0.40E+00 7.1 0.00002309 -4911.5074126150 -1.53E-04 34 Broy./Diag. 0.40E+00 7.1 0.00001654 -4911.5073498910 6.27E-05 35 Broy./Diag. 0.40E+00 6.9 0.00001950 -4911.5073275299 2.24E-05 36 Broy./Diag. 0.40E+00 7.2 0.00002672 -4911.5072817091 4.58E-05 37 Broy./Diag. 0.40E+00 7.1 0.00001146 -4911.5073376038 -5.59E-05 38 Broy./Diag. 0.40E+00 7.5 0.00001583 -4911.5073581202 -2.05E-05 39 Broy./Diag. 0.40E+00 7.5 0.00001423 -4911.5072570034 1.01E-04 40 Broy./Diag. 0.40E+00 7.5 0.00000992 -4911.5072994032 -4.24E-05 41 Broy./Diag. 0.40E+00 6.9 0.00000904 -4911.5073088703 -9.47E-06 42 Broy./Diag. 0.40E+00 7.3 0.00001368 -4911.5073182487 -9.38E-06 43 Broy./Diag. 0.40E+00 7.1 0.00000695 -4911.5072863594 3.19E-05 44 Broy./Diag. 0.40E+00 7.1 0.00000742 -4911.5072789018 7.46E-06 45 Broy./Diag. 0.40E+00 7.1 0.00000753 -4911.5073189207 -4.00E-05 46 Broy./Diag. 0.40E+00 7.5 0.00000569 -4911.5072876416 3.13E-05 47 Broy./Diag. 0.40E+00 6.7 0.00000535 -4911.5072847071 2.93E-06 48 Broy./Diag. 0.40E+00 6.9 0.00000787 -4911.5072766792 8.03E-06 49 Broy./Diag. 0.40E+00 7.3 0.00000481 -4911.5072952021 -1.85E-05 50 Broy./Diag. 0.40E+00 6.9 0.00000411 -4911.5072948178 3.84E-07 51 Broy./Diag. 0.40E+00 7.3 0.00000410 -4911.5072712293 2.36E-05 52 Broy./Diag. 0.40E+00 7.4 0.00000295 -4911.5072879761 -1.67E-05 53 Broy./Diag. 0.40E+00 6.9 0.00000283 -4911.5072853096 2.67E-06 54 Broy./Diag. 0.40E+00 7.1 0.00000441 -4911.5072864058 -1.10E-06 55 Broy./Diag. 0.40E+00 7.3 0.00000318 -4911.5072752904 1.11E-05 56 Broy./Diag. 0.40E+00 7.6 0.00000231 -4911.5072769794 -1.69E-06 57 Broy./Diag. 0.40E+00 7.0 0.00000273 -4911.5072863307 -9.35E-06 58 Broy./Diag. 0.40E+00 7.3 0.00000190 -4911.5072751717 1.12E-05 59 Broy./Diag. 0.40E+00 7.1 0.00000163 -4911.5072766733 -1.50E-06 60 Broy./Diag. 0.40E+00 7.9 0.00000238 -4911.5072752914 1.38E-06 61 Broy./Diag. 0.40E+00 7.3 0.00000190 -4911.5072804702 -5.18E-06 62 Broy./Diag. 0.40E+00 6.9 0.00000126 -4911.5072780005 2.47E-06 63 Broy./Diag. 0.40E+00 7.1 0.00000139 -4911.5072727617 5.24E-06 64 Broy./Diag. 0.40E+00 7.7 0.00000107 -4911.5072784565 -5.69E-06 65 Broy./Diag. 0.40E+00 6.9 0.00000090 -4911.5072759037 2.55E-06 *** SCF run converged in 65 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008443408591 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2750.04132610962461 Hartree energy: 1781.37707851454411 Exchange-correlation energy: -779.59578053320206 Electronic entropic energy: -0.23956193018343 Fermi energy: 0.08720162409481 Total energy: -4911.50727590366114 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.507272335986272 MD| *************************************************************************** MD| Step number 1112 MD| Time [fs] 2224.000000 MD| Conserved quantity [hartree] -0.491117378824E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 476.130574 603.310168 MD| Energy drift per atom [K] 0.302691632105E+03 0.269297812008E+03 MD| Potential energy [hartree] -0.491150727234E+04 -0.491156560064E+04 MD| Kinetic energy [hartree] 0.333484096606E+00 0.375732708765E+00 MD| Temperature [K] 888.656736 1001.239357 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.6 0.01983731 -4911.5023931848 -4.91E+03 2 Broy./Diag. 0.40E+00 8.2 0.08250413 -4911.5972198946 -9.48E-02 3 Broy./Diag. 0.40E+00 7.3 0.10859525 -4911.2432654220 3.54E-01 4 Broy./Diag. 0.40E+00 7.3 0.06039669 -4911.6671877458 -4.24E-01 5 Broy./Diag. 0.40E+00 6.8 0.01630474 -4911.4901496929 1.77E-01 6 Broy./Diag. 0.40E+00 7.1 0.00493614 -4911.4967769438 -6.63E-03 7 Broy./Diag. 0.40E+00 7.3 0.00490931 -4911.5189994647 -2.22E-02 8 Broy./Diag. 0.40E+00 7.1 0.00272954 -4911.4967357055 2.23E-02 9 Broy./Diag. 0.40E+00 7.3 0.00081490 -4911.5054195935 -8.68E-03 10 Broy./Diag. 0.40E+00 7.3 0.00078521 -4911.5057035748 -2.84E-04 11 Broy./Diag. 0.40E+00 7.3 0.00061894 -4911.5062240432 -5.20E-04 12 Broy./Diag. 0.40E+00 7.3 0.00051405 -4911.5033155488 2.91E-03 13 Broy./Diag. 0.40E+00 7.3 0.00017301 -4911.5049026546 -1.59E-03 14 Broy./Diag. 0.40E+00 6.9 0.00015808 -4911.5055371726 -6.35E-04 15 Broy./Diag. 0.40E+00 7.5 0.00018387 -4911.5043797246 1.16E-03 16 Broy./Diag. 0.40E+00 7.1 0.00015462 -4911.5046281293 -2.48E-04 17 Broy./Diag. 0.40E+00 6.9 0.00007544 -4911.5043651077 2.63E-04 18 Broy./Diag. 0.40E+00 7.8 0.00007756 -4911.5039449641 4.20E-04 19 Broy./Diag. 0.40E+00 7.3 0.00007599 -4911.5042707168 -3.26E-04 20 Broy./Diag. 0.40E+00 7.3 0.00004990 -4911.5041657580 1.05E-04 21 Broy./Diag. 0.40E+00 7.3 0.00002691 -4911.5041451792 2.06E-05 22 Broy./Diag. 0.40E+00 7.3 0.00002367 -4911.5039877945 1.57E-04 23 Broy./Diag. 0.40E+00 7.7 0.00002626 -4911.5041333460 -1.46E-04 24 Broy./Diag. 0.40E+00 7.3 0.00002060 -4911.5040720136 6.13E-05 25 Broy./Diag. 0.40E+00 7.3 0.00001633 -4911.5040415038 3.05E-05 26 Broy./Diag. 0.40E+00 7.4 0.00002068 -4911.5041037715 -6.23E-05 27 Broy./Diag. 0.40E+00 6.9 0.00001381 -4911.5040674259 3.63E-05 28 Broy./Diag. 0.40E+00 6.9 0.00000947 -4911.5040707473 -3.32E-06 29 Broy./Diag. 0.40E+00 7.1 0.00001024 -4911.5040031133 6.76E-05 30 Broy./Diag. 0.40E+00 7.3 0.00001238 -4911.5040711311 -6.80E-05 31 Broy./Diag. 0.40E+00 7.3 0.00000806 -4911.5040787912 -7.66E-06 32 Broy./Diag. 0.40E+00 6.7 0.00001009 -4911.5040549783 2.38E-05 33 Broy./Diag. 0.40E+00 7.1 0.00001065 -4911.5040727586 -1.78E-05 34 Broy./Diag. 0.40E+00 7.1 0.00000446 -4911.5040644932 8.27E-06 35 Broy./Diag. 0.40E+00 7.1 0.00000506 -4911.5040855821 -2.11E-05 36 Broy./Diag. 0.40E+00 7.0 0.00000499 -4911.5040520241 3.36E-05 37 Broy./Diag. 0.40E+00 7.7 0.00000374 -4911.5040642116 -1.22E-05 38 Broy./Diag. 0.40E+00 6.6 0.00000330 -4911.5040756885 -1.15E-05 39 Broy./Diag. 0.40E+00 7.1 0.00000433 -4911.5040706293 5.06E-06 40 Broy./Diag. 0.40E+00 6.9 0.00000254 -4911.5040744826 -3.85E-06 41 Broy./Diag. 0.40E+00 7.5 0.00000232 -4911.5040671249 7.36E-06 42 Broy./Diag. 0.40E+00 7.2 0.00000224 -4911.5040823924 -1.53E-05 43 Broy./Diag. 0.40E+00 6.9 0.00000179 -4911.5040758071 6.59E-06 44 Broy./Diag. 0.40E+00 7.0 0.00000149 -4911.5040701041 5.70E-06 45 Broy./Diag. 0.40E+00 7.1 0.00000169 -4911.5040751130 -5.01E-06 46 Broy./Diag. 0.40E+00 6.9 0.00000118 -4911.5040739556 1.16E-06 47 Broy./Diag. 0.40E+00 7.5 0.00000081 -4911.5040777146 -3.76E-06 *** SCF run converged in 47 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008454923221 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2750.06241656524298 Hartree energy: 1781.36490814464241 Exchange-correlation energy: -779.60146689079647 Electronic entropic energy: -0.23959754111173 Fermi energy: 0.08722324213321 Total energy: -4911.50407771463870 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.504078175697941 MD| *************************************************************************** MD| Step number 1113 MD| Time [fs] 2226.000000 MD| Conserved quantity [hartree] -0.491117432213E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 347.589602 603.080410 MD| Energy drift per atom [K] 0.301582496354E+03 0.269326818912E+03 MD| Potential energy [hartree] -0.491150407818E+04 -0.491156554536E+04 MD| Kinetic energy [hartree] 0.329756047245E+00 0.375691399994E+00 MD| Temperature [K] 878.722360 1001.129279 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.7 0.01924542 -4911.5002921210 -4.91E+03 2 Broy./Diag. 0.40E+00 7.0 0.03825163 -4911.5415928210 -4.13E-02 3 Broy./Diag. 0.40E+00 10.0 0.04757208 -4911.4452821815 9.63E-02 4 Broy./Diag. 0.40E+00 7.6 0.03180272 -4911.5883627510 -1.43E-01 5 Broy./Diag. 0.40E+00 7.7 0.02065280 -4911.4571440888 1.31E-01 6 Broy./Diag. 0.40E+00 11.2 0.00891127 -4911.5244354345 -6.73E-02 7 Broy./Diag. 0.40E+00 7.2 0.00604994 -4911.5127061516 1.17E-02 8 Broy./Diag. 0.40E+00 6.9 0.00268015 -4911.4967176985 1.60E-02 9 Broy./Diag. 0.40E+00 7.1 0.00078604 -4911.5025364442 -5.82E-03 10 Broy./Diag. 0.40E+00 7.0 0.00064860 -4911.5055277143 -2.99E-03 11 Broy./Diag. 0.40E+00 8.4 0.00052291 -4911.5035148818 2.01E-03 12 Broy./Diag. 0.40E+00 7.2 0.00060297 -4911.5005977166 2.92E-03 13 Broy./Diag. 0.40E+00 8.6 0.00032009 -4911.5031968825 -2.60E-03 14 Broy./Diag. 0.40E+00 8.9 0.00012044 -4911.5029035327 2.93E-04 15 Broy./Diag. 0.40E+00 7.4 0.00015562 -4911.5023691097 5.34E-04 16 Broy./Diag. 0.40E+00 9.1 0.00014971 -4911.5024129250 -4.38E-05 17 Broy./Diag. 0.40E+00 8.8 0.00008721 -4911.5023595986 5.33E-05 18 Broy./Diag. 0.40E+00 7.0 0.00007207 -4911.5020891126 2.70E-04 19 Broy./Diag. 0.40E+00 7.2 0.00007626 -4911.5019241708 1.65E-04 20 Broy./Diag. 0.40E+00 8.1 0.00007783 -4911.5022850845 -3.61E-04 21 Broy./Diag. 0.40E+00 6.7 0.00004327 -4911.5020170217 2.68E-04 22 Broy./Diag. 0.40E+00 8.9 0.00004066 -4911.5019357018 8.13E-05 23 Broy./Diag. 0.40E+00 8.6 0.00003099 -4911.5019709559 -3.53E-05 24 Broy./Diag. 0.40E+00 7.9 0.00002948 -4911.5020114775 -4.05E-05 25 Broy./Diag. 0.40E+00 10.5 0.00002562 -4911.5020047183 6.76E-06 26 Broy./Diag. 0.40E+00 7.2 0.00002721 -4911.5018978605 1.07E-04 27 Broy./Diag. 0.40E+00 7.1 0.00001977 -4911.5020047445 -1.07E-04 28 Broy./Diag. 0.40E+00 7.1 0.00001128 -4911.5020012724 3.47E-06 29 Broy./Diag. 0.40E+00 7.1 0.00001160 -4911.5019787030 2.26E-05 30 Broy./Diag. 0.40E+00 7.7 0.00000837 -4911.5019561701 2.25E-05 31 Broy./Diag. 0.40E+00 6.9 0.00000835 -4911.5019667916 -1.06E-05 32 Broy./Diag. 0.40E+00 7.3 0.00001016 -4911.5019973025 -3.05E-05 33 Broy./Diag. 0.40E+00 6.9 0.00000842 -4911.5019559243 4.14E-05 34 Broy./Diag. 0.40E+00 7.8 0.00000409 -4911.5019643683 -8.44E-06 35 Broy./Diag. 0.40E+00 7.1 0.00000495 -4911.5019705732 -6.20E-06 36 Broy./Diag. 0.40E+00 6.8 0.00000323 -4911.5019786286 -8.06E-06 37 Broy./Diag. 0.40E+00 6.7 0.00000312 -4911.5019711826 7.45E-06 38 Broy./Diag. 0.40E+00 6.8 0.00000389 -4911.5019606012 1.06E-05 39 Broy./Diag. 0.40E+00 7.1 0.00000337 -4911.5019758846 -1.53E-05 40 Broy./Diag. 0.40E+00 7.0 0.00000178 -4911.5019698377 6.05E-06 41 Broy./Diag. 0.40E+00 7.5 0.00000218 -4911.5019687919 1.05E-06 42 Broy./Diag. 0.40E+00 7.5 0.00000182 -4911.5019652646 3.53E-06 43 Broy./Diag. 0.40E+00 7.1 0.00000165 -4911.5019687694 -3.50E-06 44 Broy./Diag. 0.40E+00 7.1 0.00000191 -4911.5019734912 -4.72E-06 45 Broy./Diag. 0.40E+00 7.3 0.00000163 -4911.5019657918 7.70E-06 46 Broy./Diag. 0.40E+00 6.8 0.00000100 -4911.5019689135 -3.12E-06 *** SCF run converged in 46 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008453785511 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2750.07245820608750 Hartree energy: 1781.35960411113456 Exchange-correlation energy: -779.60411870359223 Electronic entropic energy: -0.23957454497879 Fermi energy: 0.08722594999504 Total energy: -4911.50196891353335 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.501967341269847 MD| *************************************************************************** MD| Step number 1114 MD| Time [fs] 2228.000000 MD| Conserved quantity [hartree] -0.491116907846E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 360.790010 602.862914 MD| Energy drift per atom [K] 0.312476031799E+03 0.269365552497E+03 MD| Potential energy [hartree] -0.491150196734E+04 -0.491156548829E+04 MD| Kinetic energy [hartree] 0.332888880726E+00 0.375652977625E+00 MD| Temperature [K] 887.070625 1001.026892 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.01991042 -4911.4996056446 -4.91E+03 2 Broy./Diag. 0.40E+00 7.0 0.06007881 -4911.4829199446 1.67E-02 3 Broy./Diag. 0.40E+00 7.7 0.08785094 -4911.6516094971 -1.69E-01 4 Broy./Diag. 0.40E+00 7.7 0.05114360 -4911.3821574816 2.69E-01 5 Broy./Diag. 0.40E+00 6.9 0.01306861 -4911.5184881957 -1.36E-01 6 Broy./Diag. 0.40E+00 7.2 0.00519706 -4911.4978176311 2.07E-02 7 Broy./Diag. 0.40E+00 7.2 0.00608494 -4911.5129034759 -1.51E-02 8 Broy./Diag. 0.40E+00 7.1 0.00303365 -4911.4955432435 1.74E-02 9 Broy./Diag. 0.40E+00 7.3 0.00075352 -4911.5008877016 -5.34E-03 10 Broy./Diag. 0.40E+00 7.3 0.00068522 -4911.5063440161 -5.46E-03 11 Broy./Diag. 0.40E+00 7.1 0.00055981 -4911.5014045688 4.94E-03 12 Broy./Diag. 0.40E+00 7.3 0.00035142 -4911.5019973161 -5.93E-04 13 Broy./Diag. 0.40E+00 7.1 0.00020747 -4911.5019165586 8.08E-05 14 Broy./Diag. 0.40E+00 6.7 0.00015809 -4911.5020480594 -1.32E-04 15 Broy./Diag. 0.40E+00 7.1 0.00010767 -4911.5016287182 4.19E-04 16 Broy./Diag. 0.40E+00 6.9 0.00008914 -4911.5016983928 -6.97E-05 17 Broy./Diag. 0.40E+00 7.1 0.00005097 -4911.5014947199 2.04E-04 18 Broy./Diag. 0.40E+00 7.1 0.00007796 -4911.5014659363 2.88E-05 19 Broy./Diag. 0.40E+00 7.1 0.00006145 -4911.5013459439 1.20E-04 20 Broy./Diag. 0.40E+00 7.1 0.00003107 -4911.5014717725 -1.26E-04 21 Broy./Diag. 0.40E+00 6.9 0.00002368 -4911.5012861930 1.86E-04 22 Broy./Diag. 0.40E+00 7.5 0.00001922 -4911.5013531612 -6.70E-05 23 Broy./Diag. 0.40E+00 7.3 0.00001328 -4911.5013243733 2.88E-05 24 Broy./Diag. 0.40E+00 7.1 0.00000867 -4911.5013213491 3.02E-06 25 Broy./Diag. 0.40E+00 6.8 0.00000943 -4911.5013080787 1.33E-05 26 Broy./Diag. 0.40E+00 6.8 0.00001149 -4911.5013113289 -3.25E-06 27 Broy./Diag. 0.40E+00 7.3 0.00001049 -4911.5013231177 -1.18E-05 28 Broy./Diag. 0.40E+00 7.3 0.00000738 -4911.5012869014 3.62E-05 29 Broy./Diag. 0.40E+00 7.0 0.00000744 -4911.5013168253 -2.99E-05 30 Broy./Diag. 0.40E+00 7.0 0.00000595 -4911.5013080421 8.78E-06 31 Broy./Diag. 0.40E+00 7.6 0.00000462 -4911.5013133473 -5.31E-06 32 Broy./Diag. 0.40E+00 7.7 0.00000667 -4911.5013070406 6.31E-06 33 Broy./Diag. 0.40E+00 6.9 0.00000814 -4911.5013028764 4.16E-06 34 Broy./Diag. 0.40E+00 6.7 0.00000449 -4911.5013265792 -2.37E-05 35 Broy./Diag. 0.40E+00 7.3 0.00000388 -4911.5013093555 1.72E-05 36 Broy./Diag. 0.40E+00 7.1 0.00000432 -4911.5013180988 -8.74E-06 37 Broy./Diag. 0.40E+00 6.6 0.00000202 -4911.5013121616 5.94E-06 38 Broy./Diag. 0.40E+00 6.7 0.00000302 -4911.5013188857 -6.72E-06 39 Broy./Diag. 0.40E+00 7.4 0.00000438 -4911.5013224179 -3.53E-06 40 Broy./Diag. 0.40E+00 7.6 0.00000250 -4911.5013114320 1.10E-05 41 Broy./Diag. 0.40E+00 7.1 0.00000162 -4911.5013208836 -9.45E-06 42 Broy./Diag. 0.40E+00 6.8 0.00000246 -4911.5013191973 1.69E-06 43 Broy./Diag. 0.40E+00 6.9 0.00000157 -4911.5013230011 -3.80E-06 44 Broy./Diag. 0.40E+00 7.0 0.00000120 -4911.5013197402 3.26E-06 45 Broy./Diag. 0.40E+00 7.2 0.00000210 -4911.5013190116 7.29E-07 46 Broy./Diag. 0.40E+00 6.8 0.00000130 -4911.5013247945 -5.78E-06 47 Broy./Diag. 0.40E+00 7.3 0.00000079 -4911.5013212886 3.51E-06 *** SCF run converged in 47 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008438696288 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2750.07294661104834 Hartree energy: 1781.35963541518868 Exchange-correlation energy: -779.60407439698179 Electronic entropic energy: -0.23949080778417 Fermi energy: 0.08721321837395 Total energy: -4911.50132128862424 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.501325185043243 MD| *************************************************************************** MD| Step number 1115 MD| Time [fs] 2230.000000 MD| Conserved quantity [hartree] -0.491116577219E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 342.986280 602.629841 MD| Energy drift per atom [K] 0.319344690453E+03 0.269410376835E+03 MD| Potential energy [hartree] -0.491150132519E+04 -0.491156543075E+04 MD| Kinetic energy [hartree] 0.335552994088E+00 0.375617013514E+00 MD| Temperature [K] 894.169861 1000.931056 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.5 0.02290327 -4911.5000055057 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.09558256 -4911.4691302556 3.09E-02 3 Broy./Diag. 0.40E+00 7.1 0.11700724 -4911.7375885720 -2.68E-01 4 Broy./Diag. 0.40E+00 7.5 0.04705824 -4911.3815719261 3.56E-01 5 Broy./Diag. 0.40E+00 7.3 0.01345963 -4911.5006511998 -1.19E-01 6 Broy./Diag. 0.40E+00 7.3 0.00492904 -4911.5072569913 -6.61E-03 7 Broy./Diag. 0.40E+00 7.1 0.00559479 -4911.5107071776 -3.45E-03 8 Broy./Diag. 0.40E+00 7.6 0.00346797 -4911.4962222514 1.45E-02 9 Broy./Diag. 0.40E+00 7.3 0.00053525 -4911.5015158804 -5.29E-03 10 Broy./Diag. 0.40E+00 7.2 0.00044281 -4911.5055260418 -4.01E-03 11 Broy./Diag. 0.40E+00 6.8 0.00033204 -4911.5022149635 3.31E-03 12 Broy./Diag. 0.40E+00 7.1 0.00032375 -4911.5022334169 -1.85E-05 13 Broy./Diag. 0.40E+00 7.3 0.00011538 -4911.5026027838 -3.69E-04 14 Broy./Diag. 0.40E+00 7.5 0.00011869 -4911.5023119742 2.91E-04 15 Broy./Diag. 0.40E+00 6.7 0.00009846 -4911.5019570263 3.55E-04 16 Broy./Diag. 0.40E+00 6.5 0.00006828 -4911.5021507736 -1.94E-04 17 Broy./Diag. 0.40E+00 7.4 0.00005589 -4911.5017519396 3.99E-04 18 Broy./Diag. 0.40E+00 7.1 0.00007251 -4911.5018503139 -9.84E-05 19 Broy./Diag. 0.40E+00 6.9 0.00005667 -4911.5019196086 -6.93E-05 20 Broy./Diag. 0.40E+00 6.8 0.00002210 -4911.5017384533 1.81E-04 21 Broy./Diag. 0.40E+00 7.1 0.00001344 -4911.5017593806 -2.09E-05 22 Broy./Diag. 0.40E+00 7.2 0.00001450 -4911.5017088424 5.05E-05 23 Broy./Diag. 0.40E+00 7.4 0.00001153 -4911.5017064781 2.36E-06 24 Broy./Diag. 0.40E+00 7.0 0.00001042 -4911.5016797688 2.67E-05 25 Broy./Diag. 0.40E+00 7.2 0.00001126 -4911.5017058713 -2.61E-05 26 Broy./Diag. 0.40E+00 7.3 0.00000609 -4911.5016727900 3.31E-05 27 Broy./Diag. 0.40E+00 7.1 0.00000339 -4911.5016846493 -1.19E-05 28 Broy./Diag. 0.40E+00 7.1 0.00000329 -4911.5016752330 9.42E-06 29 Broy./Diag. 0.40E+00 7.2 0.00000304 -4911.5016893586 -1.41E-05 30 Broy./Diag. 0.40E+00 7.5 0.00000346 -4911.5016768654 1.25E-05 31 Broy./Diag. 0.40E+00 7.3 0.00000371 -4911.5016910080 -1.41E-05 32 Broy./Diag. 0.40E+00 6.9 0.00000239 -4911.5016846977 6.31E-06 33 Broy./Diag. 0.40E+00 7.3 0.00000150 -4911.5016927832 -8.09E-06 34 Broy./Diag. 0.40E+00 7.3 0.00000183 -4911.5016891459 3.64E-06 35 Broy./Diag. 0.40E+00 7.1 0.00000158 -4911.5016997801 -1.06E-05 36 Broy./Diag. 0.40E+00 6.9 0.00000108 -4911.5016955083 4.27E-06 37 Broy./Diag. 0.40E+00 7.3 0.00000161 -4911.5017008141 -5.31E-06 38 Broy./Diag. 0.40E+00 7.1 0.00000118 -4911.5016992613 1.55E-06 39 Broy./Diag. 0.40E+00 8.0 0.00000064 -4911.5017040773 -4.82E-06 *** SCF run converged in 39 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008417776430 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2750.06872643343740 Hartree energy: 1781.36200040309768 Exchange-correlation energy: -779.60272076117417 Electronic entropic energy: -0.23937179855181 Fermi energy: 0.08719718597245 Total energy: -4911.50170407728274 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.501702973253487 MD| *************************************************************************** MD| Step number 1116 MD| Time [fs] 2232.000000 MD| Conserved quantity [hartree] -0.491116511731E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 288.373659 602.348249 MD| Energy drift per atom [K] 0.320705175274E+03 0.269456339917E+03 MD| Potential energy [hartree] -0.491150170297E+04 -0.491156537364E+04 MD| Kinetic energy [hartree] 0.336585659738E+00 0.375582039183E+00 MD| Temperature [K] 896.921673 1000.837858 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.02240679 -4911.5022747539 -4.91E+03 2 Broy./Diag. 0.40E+00 6.8 0.09644280 -4911.4512601941 5.10E-02 3 Broy./Diag. 0.40E+00 6.9 0.11226180 -4911.7865938868 -3.35E-01 4 Broy./Diag. 0.40E+00 6.9 0.04250406 -4911.3930037679 3.94E-01 5 Broy./Diag. 0.40E+00 7.1 0.01271334 -4911.4881629473 -9.52E-02 6 Broy./Diag. 0.40E+00 7.5 0.00495431 -4911.5202557606 -3.21E-02 7 Broy./Diag. 0.40E+00 7.2 0.00286658 -4911.5085511112 1.17E-02 8 Broy./Diag. 0.40E+00 7.3 0.00242149 -4911.5010858286 7.47E-03 9 Broy./Diag. 0.40E+00 6.9 0.00053436 -4911.5046330551 -3.55E-03 10 Broy./Diag. 0.40E+00 6.9 0.00028457 -4911.5067624988 -2.13E-03 11 Broy./Diag. 0.40E+00 6.9 0.00027610 -4911.5047972068 1.97E-03 12 Broy./Diag. 0.40E+00 7.2 0.00024434 -4911.5040644913 7.33E-04 13 Broy./Diag. 0.40E+00 7.1 0.00008066 -4911.5047921780 -7.28E-04 14 Broy./Diag. 0.40E+00 7.3 0.00006811 -4911.5044680391 3.24E-04 15 Broy./Diag. 0.40E+00 7.1 0.00006364 -4911.5041189411 3.49E-04 16 Broy./Diag. 0.40E+00 7.0 0.00004127 -4911.5042914298 -1.72E-04 17 Broy./Diag. 0.40E+00 7.0 0.00003774 -4911.5040076499 2.84E-04 18 Broy./Diag. 0.40E+00 7.3 0.00004634 -4911.5039693771 3.83E-05 19 Broy./Diag. 0.40E+00 6.6 0.00004699 -4911.5040769715 -1.08E-04 20 Broy./Diag. 0.40E+00 7.3 0.00001896 -4911.5039207875 1.56E-04 21 Broy./Diag. 0.40E+00 7.1 0.00001109 -4911.5038761045 4.47E-05 22 Broy./Diag. 0.40E+00 7.0 0.00000823 -4911.5038776009 -1.50E-06 23 Broy./Diag. 0.40E+00 7.3 0.00000625 -4911.5038809456 -3.34E-06 24 Broy./Diag. 0.40E+00 6.9 0.00000683 -4911.5038281993 5.27E-05 25 Broy./Diag. 0.40E+00 7.9 0.00000751 -4911.5038597671 -3.16E-05 26 Broy./Diag. 0.40E+00 7.5 0.00000441 -4911.5038288601 3.09E-05 27 Broy./Diag. 0.40E+00 6.8 0.00000274 -4911.5038283755 4.85E-07 28 Broy./Diag. 0.40E+00 7.7 0.00000234 -4911.5038296447 -1.27E-06 29 Broy./Diag. 0.40E+00 7.5 0.00000263 -4911.5038388357 -9.19E-06 30 Broy./Diag. 0.40E+00 6.9 0.00000263 -4911.5038262922 1.25E-05 31 Broy./Diag. 0.40E+00 6.9 0.00000320 -4911.5038418607 -1.56E-05 32 Broy./Diag. 0.40E+00 7.2 0.00000168 -4911.5038355455 6.32E-06 33 Broy./Diag. 0.40E+00 7.5 0.00000120 -4911.5038380575 -2.51E-06 34 Broy./Diag. 0.40E+00 6.9 0.00000121 -4911.5038418949 -3.84E-06 35 Broy./Diag. 0.40E+00 6.9 0.00000108 -4911.5038470916 -5.20E-06 36 Broy./Diag. 0.40E+00 7.3 0.00000078 -4911.5038453984 1.69E-06 *** SCF run converged in 36 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999974 -0.0000000026 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008393220556 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2750.05882146981912 Hartree energy: 1781.36683135335443 Exchange-correlation energy: -779.59994981902423 Electronic entropic energy: -0.23920983108621 Fermi energy: 0.08718117198747 Total energy: -4911.50384539835431 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.503852521760564 MD| *************************************************************************** MD| Step number 1117 MD| Time [fs] 2234.000000 MD| Conserved quantity [hartree] -0.491116664528E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 265.250897 602.046461 MD| Energy drift per atom [K] 0.317530868933E+03 0.269499378886E+03 MD| Potential energy [hartree] -0.491150385252E+04 -0.491156531857E+04 MD| Kinetic energy [hartree] 0.337207237057E+00 0.375547683944E+00 MD| Temperature [K] 898.578030 1000.746309 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02632894 -4911.5059439911 -4.91E+03 2 Broy./Diag. 0.40E+00 6.7 0.11365219 -4911.4443649262 6.16E-02 3 Broy./Diag. 0.40E+00 7.3 0.12038768 -4911.8240515780 -3.80E-01 4 Broy./Diag. 0.40E+00 7.3 0.03722044 -4911.4126153534 4.11E-01 5 Broy./Diag. 0.40E+00 6.7 0.01088504 -4911.4866988522 -7.41E-02 6 Broy./Diag. 0.40E+00 7.1 0.00516351 -4911.5281731048 -4.15E-02 7 Broy./Diag. 0.40E+00 7.0 0.00248606 -4911.5090012768 1.92E-02 8 Broy./Diag. 0.40E+00 7.4 0.00193079 -4911.5115246479 -2.52E-03 9 Broy./Diag. 0.40E+00 7.3 0.00063959 -4911.5072222154 4.30E-03 10 Broy./Diag. 0.40E+00 7.2 0.00044319 -4911.5097267709 -2.50E-03 11 Broy./Diag. 0.40E+00 7.3 0.00023893 -4911.5082660448 1.46E-03 12 Broy./Diag. 0.40E+00 7.2 0.00019796 -4911.5075038106 7.62E-04 13 Broy./Diag. 0.40E+00 6.9 0.00008781 -4911.5082716353 -7.68E-04 14 Broy./Diag. 0.40E+00 7.1 0.00006628 -4911.5077022660 5.69E-04 15 Broy./Diag. 0.40E+00 7.4 0.00003850 -4911.5079065890 -2.04E-04 16 Broy./Diag. 0.40E+00 7.7 0.00004477 -4911.5077282381 1.78E-04 17 Broy./Diag. 0.40E+00 7.5 0.00003276 -4911.5077431904 -1.50E-05 18 Broy./Diag. 0.40E+00 7.6 0.00003633 -4911.5075699676 1.73E-04 19 Broy./Diag. 0.40E+00 6.9 0.00001911 -4911.5076853154 -1.15E-04 20 Broy./Diag. 0.40E+00 7.6 0.00001504 -4911.5075592538 1.26E-04 21 Broy./Diag. 0.40E+00 7.7 0.00001175 -4911.5075638863 -4.63E-06 22 Broy./Diag. 0.40E+00 7.3 0.00000806 -4911.5075345331 2.94E-05 23 Broy./Diag. 0.40E+00 7.7 0.00000818 -4911.5075147079 1.98E-05 24 Broy./Diag. 0.40E+00 7.3 0.00000872 -4911.5075001438 1.46E-05 25 Broy./Diag. 0.40E+00 7.2 0.00000653 -4911.5075103905 -1.02E-05 26 Broy./Diag. 0.40E+00 7.1 0.00000266 -4911.5074837316 2.67E-05 27 Broy./Diag. 0.40E+00 7.3 0.00000356 -4911.5074874176 -3.69E-06 28 Broy./Diag. 0.40E+00 7.3 0.00000279 -4911.5074863553 1.06E-06 29 Broy./Diag. 0.40E+00 7.7 0.00000148 -4911.5074825454 3.81E-06 30 Broy./Diag. 0.40E+00 7.3 0.00000182 -4911.5074836836 -1.14E-06 31 Broy./Diag. 0.40E+00 7.0 0.00000122 -4911.5074884982 -4.81E-06 32 Broy./Diag. 0.40E+00 6.9 0.00000109 -4911.5074846068 3.89E-06 33 Broy./Diag. 0.40E+00 7.5 0.00000111 -4911.5074909515 -6.34E-06 34 Broy./Diag. 0.40E+00 7.5 0.00000098 -4911.5074885323 2.42E-06 *** SCF run converged in 34 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008369484672 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2750.04235444125788 Hartree energy: 1781.37493683447065 Exchange-correlation energy: -779.59540325906733 Electronic entropic energy: -0.23903773531837 Fermi energy: 0.08716042383860 Total energy: -4911.50748853225559 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.507497943979615 MD| *************************************************************************** MD| Step number 1118 MD| Time [fs] 2236.000000 MD| Conserved quantity [hartree] -0.491116880110E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 255.251397 601.736269 MD| Energy drift per atom [K] 0.313052246445E+03 0.269538334939E+03 MD| Potential energy [hartree] -0.491150749794E+04 -0.491156526685E+04 MD| Kinetic energy [hartree] 0.338696847773E+00 0.375514722552E+00 MD| Temperature [K] 902.547492 1000.658475 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02578514 -4911.5096700838 -4.91E+03 2 Broy./Diag. 0.40E+00 7.5 0.10747989 -4911.4576580047 5.20E-02 3 Broy./Diag. 0.40E+00 7.1 0.11979661 -4911.7774913051 -3.20E-01 4 Broy./Diag. 0.40E+00 7.1 0.04033270 -4911.3953396006 3.82E-01 5 Broy./Diag. 0.40E+00 7.1 0.00862507 -4911.4948000945 -9.95E-02 6 Broy./Diag. 0.40E+00 6.6 0.00454209 -4911.5329686263 -3.82E-02 7 Broy./Diag. 0.40E+00 7.2 0.00317721 -4911.5082269207 2.47E-02 8 Broy./Diag. 0.40E+00 7.2 0.00213406 -4911.5232651122 -1.50E-02 9 Broy./Diag. 0.40E+00 7.2 0.00047561 -4911.5112133406 1.21E-02 10 Broy./Diag. 0.40E+00 8.2 0.00031947 -4911.5111431680 7.02E-05 11 Broy./Diag. 0.40E+00 6.9 0.00024323 -4911.5119011090 -7.58E-04 12 Broy./Diag. 0.40E+00 6.9 0.00023255 -4911.5107682221 1.13E-03 13 Broy./Diag. 0.40E+00 7.2 0.00006428 -4911.5116854064 -9.17E-04 14 Broy./Diag. 0.40E+00 6.9 0.00005255 -4911.5112159607 4.69E-04 15 Broy./Diag. 0.40E+00 6.9 0.00004703 -4911.5114260971 -2.10E-04 16 Broy./Diag. 0.40E+00 7.0 0.00006064 -4911.5113136126 1.12E-04 17 Broy./Diag. 0.40E+00 7.3 0.00003940 -4911.5113310025 -1.74E-05 18 Broy./Diag. 0.40E+00 7.3 0.00003145 -4911.5113088588 2.21E-05 19 Broy./Diag. 0.40E+00 7.5 0.00002916 -4911.5113496621 -4.08E-05 20 Broy./Diag. 0.40E+00 7.2 0.00000936 -4911.5112668905 8.28E-05 21 Broy./Diag. 0.40E+00 7.1 0.00001100 -4911.5113487020 -8.18E-05 22 Broy./Diag. 0.40E+00 7.3 0.00001039 -4911.5112584715 9.02E-05 23 Broy./Diag. 0.40E+00 7.5 0.00000770 -4911.5112870597 -2.86E-05 24 Broy./Diag. 0.40E+00 7.1 0.00000625 -4911.5112867788 2.81E-07 25 Broy./Diag. 0.40E+00 7.3 0.00000874 -4911.5112862189 5.60E-07 26 Broy./Diag. 0.40E+00 7.7 0.00000429 -4911.5112635237 2.27E-05 27 Broy./Diag. 0.40E+00 7.1 0.00000367 -4911.5112854938 -2.20E-05 28 Broy./Diag. 0.40E+00 7.2 0.00000219 -4911.5112613523 2.41E-05 29 Broy./Diag. 0.40E+00 6.9 0.00000192 -4911.5112725304 -1.12E-05 30 Broy./Diag. 0.40E+00 7.3 0.00000084 -4911.5112720897 4.41E-07 *** SCF run converged in 30 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008350791621 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2750.02256120259790 Hartree energy: 1781.38499371648822 Exchange-correlation energy: -779.58962684553103 Electronic entropic energy: -0.23886117655399 Fermi energy: 0.08713596035776 Total energy: -4911.51127208973776 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.511279543065029 MD| *************************************************************************** MD| Step number 1119 MD| Time [fs] 2238.000000 MD| Conserved quantity [hartree] -0.491118120776E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 224.211699 601.398892 MD| Energy drift per atom [K] 0.287277838134E+03 0.269554187936E+03 MD| Potential energy [hartree] -0.491151127954E+04 -0.491156521860E+04 MD| Kinetic energy [hartree] 0.330071782519E+00 0.375474112239E+00 MD| Temperature [K] 879.563721 1000.550258 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02858685 -4911.5134603806 -4.91E+03 2 Broy./Diag. 0.40E+00 7.5 0.08116175 -4911.4617793068 5.17E-02 3 Broy./Diag. 0.40E+00 7.2 0.10332983 -4911.7417846408 -2.80E-01 4 Broy./Diag. 0.40E+00 6.9 0.04761379 -4911.3652275310 3.77E-01 5 Broy./Diag. 0.40E+00 7.4 0.00775408 -4911.5025177235 -1.37E-01 6 Broy./Diag. 0.40E+00 7.0 0.00537746 -4911.5349889561 -3.25E-02 7 Broy./Diag. 0.40E+00 7.3 0.00461135 -4911.5126880489 2.23E-02 8 Broy./Diag. 0.40E+00 7.4 0.00319196 -4911.5231421460 -1.05E-02 9 Broy./Diag. 0.40E+00 7.1 0.00044040 -4911.5159798769 7.16E-03 10 Broy./Diag. 0.40E+00 8.0 0.00036055 -4911.5138686291 2.11E-03 11 Broy./Diag. 0.40E+00 7.1 0.00021776 -4911.5155044088 -1.64E-03 12 Broy./Diag. 0.40E+00 10.2 0.00025000 -4911.5148850215 6.19E-04 13 Broy./Diag. 0.40E+00 8.0 0.00017193 -4911.5154104508 -5.25E-04 14 Broy./Diag. 0.40E+00 10.8 0.00009125 -4911.5147191932 6.91E-04 15 Broy./Diag. 0.40E+00 7.1 0.00005344 -4911.5154149994 -6.96E-04 16 Broy./Diag. 0.40E+00 6.6 0.00004613 -4911.5150692082 3.46E-04 17 Broy./Diag. 0.40E+00 7.1 0.00002871 -4911.5151071226 -3.79E-05 18 Broy./Diag. 0.40E+00 7.3 0.00004085 -4911.5151290434 -2.19E-05 19 Broy./Diag. 0.40E+00 7.5 0.00004386 -4911.5152182877 -8.92E-05 20 Broy./Diag. 0.40E+00 8.1 0.00002376 -4911.5151059445 1.12E-04 21 Broy./Diag. 0.40E+00 7.6 0.00001722 -4911.5151745911 -6.86E-05 22 Broy./Diag. 0.40E+00 10.0 0.00000927 -4911.5151391875 3.54E-05 23 Broy./Diag. 0.40E+00 7.3 0.00000663 -4911.5151368394 2.35E-06 24 Broy./Diag. 0.40E+00 9.7 0.00000534 -4911.5151558924 -1.91E-05 25 Broy./Diag. 0.40E+00 8.5 0.00000791 -4911.5151642765 -8.38E-06 26 Broy./Diag. 0.40E+00 7.7 0.00000645 -4911.5151381309 2.61E-05 27 Broy./Diag. 0.40E+00 6.9 0.00000393 -4911.5151607126 -2.26E-05 28 Broy./Diag. 0.40E+00 7.5 0.00000226 -4911.5151557095 5.00E-06 29 Broy./Diag. 0.40E+00 8.2 0.00000177 -4911.5151536128 2.10E-06 30 Broy./Diag. 0.40E+00 6.9 0.00000159 -4911.5151588870 -5.27E-06 31 Broy./Diag. 0.40E+00 10.3 0.00000133 -4911.5151653074 -6.42E-06 32 Broy./Diag. 0.40E+00 7.0 0.00000176 -4911.5151570284 8.28E-06 33 Broy./Diag. 0.40E+00 8.6 0.00000167 -4911.5151669258 -9.90E-06 34 Broy./Diag. 0.40E+00 9.2 0.00000103 -4911.5151648490 2.08E-06 35 Broy./Diag. 0.40E+00 7.1 0.00000091 -4911.5151638661 9.83E-07 *** SCF run converged in 35 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008335367593 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2750.00323839668908 Hartree energy: 1781.39466412220418 Exchange-correlation energy: -779.58405485089691 Electronic entropic energy: -0.23867237258654 Fermi energy: 0.08711689683448 Total energy: -4911.51516386606727 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.515163999276410 MD| *************************************************************************** MD| Step number 1120 MD| Time [fs] 2240.000000 MD| Conserved quantity [hartree] -0.491118501550E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 283.243313 601.114825 MD| Energy drift per atom [K] 0.279367398200E+03 0.269562949731E+03 MD| Potential energy [hartree] -0.491151516400E+04 -0.491156517391E+04 MD| Kinetic energy [hartree] 0.330148501542E+00 0.375433642944E+00 MD| Temperature [K] 879.768159 1000.442417 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.03002420 -4911.5174973352 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.04095057 -4911.4877978378 2.97E-02 3 Broy./Diag. 0.40E+00 6.7 0.06260604 -4911.6566530621 -1.69E-01 4 Broy./Diag. 0.40E+00 7.1 0.04356844 -4911.3670348457 2.90E-01 5 Broy./Diag. 0.40E+00 8.0 0.01567929 -4911.5339498533 -1.67E-01 6 Broy./Diag. 0.40E+00 8.2 0.00612665 -4911.5249770430 8.97E-03 7 Broy./Diag. 0.40E+00 7.1 0.00443918 -4911.5164557207 8.52E-03 8 Broy./Diag. 0.40E+00 6.9 0.00316540 -4911.5273134369 -1.09E-02 9 Broy./Diag. 0.40E+00 7.2 0.00077075 -4911.5211249160 6.19E-03 10 Broy./Diag. 0.40E+00 7.5 0.00065724 -4911.5181307507 2.99E-03 11 Broy./Diag. 0.40E+00 7.2 0.00052931 -4911.5175327277 5.98E-04 12 Broy./Diag. 0.40E+00 7.2 0.00028245 -4911.5204418873 -2.91E-03 13 Broy./Diag. 0.40E+00 6.9 0.00016532 -4911.5193569489 1.08E-03 14 Broy./Diag. 0.40E+00 6.5 0.00012457 -4911.5189356562 4.21E-04 15 Broy./Diag. 0.40E+00 7.4 0.00013973 -4911.5193787626 -4.43E-04 16 Broy./Diag. 0.40E+00 7.1 0.00013454 -4911.5192378013 1.41E-04 17 Broy./Diag. 0.40E+00 7.5 0.00005717 -4911.5191362560 1.02E-04 18 Broy./Diag. 0.40E+00 7.5 0.00003314 -4911.5193350724 -1.99E-04 19 Broy./Diag. 0.40E+00 7.2 0.00003521 -4911.5193788860 -4.38E-05 20 Broy./Diag. 0.40E+00 7.3 0.00004053 -4911.5191160252 2.63E-04 21 Broy./Diag. 0.40E+00 7.5 0.00003279 -4911.5193514404 -2.35E-04 22 Broy./Diag. 0.40E+00 6.8 0.00001755 -4911.5193082489 4.32E-05 23 Broy./Diag. 0.40E+00 8.3 0.00000921 -4911.5192841158 2.41E-05 24 Broy./Diag. 0.40E+00 7.1 0.00000804 -4911.5192978252 -1.37E-05 25 Broy./Diag. 0.40E+00 7.5 0.00000904 -4911.5193212309 -2.34E-05 26 Broy./Diag. 0.40E+00 7.7 0.00000667 -4911.5192818222 3.94E-05 27 Broy./Diag. 0.40E+00 7.1 0.00000289 -4911.5193018440 -2.00E-05 28 Broy./Diag. 0.40E+00 7.1 0.00000343 -4911.5193159280 -1.41E-05 29 Broy./Diag. 0.40E+00 7.1 0.00000536 -4911.5193069380 8.99E-06 30 Broy./Diag. 0.40E+00 7.4 0.00000507 -4911.5193019125 5.03E-06 31 Broy./Diag. 0.40E+00 7.3 0.00000214 -4911.5193239508 -2.20E-05 32 Broy./Diag. 0.40E+00 7.1 0.00000166 -4911.5193102931 1.37E-05 33 Broy./Diag. 0.40E+00 7.4 0.00000179 -4911.5193186350 -8.34E-06 34 Broy./Diag. 0.40E+00 6.9 0.00000169 -4911.5193227660 -4.13E-06 35 Broy./Diag. 0.40E+00 7.3 0.00000178 -4911.5193195567 3.21E-06 36 Broy./Diag. 0.40E+00 7.1 0.00000164 -4911.5193156477 3.91E-06 37 Broy./Diag. 0.40E+00 6.9 0.00000108 -4911.5193234180 -7.77E-06 38 Broy./Diag. 0.40E+00 7.3 0.00000091 -4911.5193174287 5.99E-06 *** SCF run converged in 38 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008323103895 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.98646074475528 Hartree energy: 1781.40268714613921 Exchange-correlation energy: -779.57966614033671 Electronic entropic energy: -0.23845991565261 Fermi energy: 0.08710870651437 Total energy: -4911.51931742870511 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.519316455250191 MD| *************************************************************************** MD| Step number 1121 MD| Time [fs] 2242.000000 MD| Conserved quantity [hartree] -0.491117210985E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 284.622232 600.832494 MD| Energy drift per atom [K] 0.306178427688E+03 0.269595612958E+03 MD| Potential energy [hartree] -0.491151931646E+04 -0.491156513300E+04 MD| Kinetic energy [hartree] 0.347206605608E+00 0.375408462714E+00 MD| Temperature [K] 925.223997 1000.375318 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.02788425 -4911.5217920296 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.03202452 -4911.5149557957 6.84E-03 3 Broy./Diag. 0.40E+00 7.1 0.04292031 -4911.5882788991 -7.33E-02 4 Broy./Diag. 0.40E+00 7.1 0.02534349 -4911.4605238003 1.28E-01 5 Broy./Diag. 0.40E+00 7.1 0.01110899 -4911.5280413335 -6.75E-02 6 Broy./Diag. 0.40E+00 7.5 0.00680873 -4911.5294692349 -1.43E-03 7 Broy./Diag. 0.40E+00 6.9 0.00355754 -4911.5199989539 9.47E-03 8 Broy./Diag. 0.40E+00 7.1 0.00319805 -4911.5370004308 -1.70E-02 9 Broy./Diag. 0.40E+00 7.7 0.00108623 -4911.5243796260 1.26E-02 10 Broy./Diag. 0.40E+00 7.4 0.00060371 -4911.5234865169 8.93E-04 11 Broy./Diag. 0.40E+00 7.3 0.00048284 -4911.5230592626 4.27E-04 12 Broy./Diag. 0.40E+00 7.1 0.00047014 -4911.5247683465 -1.71E-03 13 Broy./Diag. 0.40E+00 7.1 0.00030227 -4911.5243672957 4.01E-04 14 Broy./Diag. 0.40E+00 6.9 0.00047221 -4911.5224571162 1.91E-03 15 Broy./Diag. 0.40E+00 6.8 0.00039210 -4911.5243887906 -1.93E-03 16 Broy./Diag. 0.40E+00 7.1 0.00023074 -4911.5239624815 4.26E-04 17 Broy./Diag. 0.40E+00 6.9 0.00025779 -4911.5241876401 -2.25E-04 18 Broy./Diag. 0.40E+00 7.1 0.00020049 -4911.5232374524 9.50E-04 19 Broy./Diag. 0.40E+00 6.9 0.00012193 -4911.5235900393 -3.53E-04 20 Broy./Diag. 0.40E+00 7.5 0.00020691 -4911.5242963509 -7.06E-04 21 Broy./Diag. 0.40E+00 7.5 0.00017635 -4911.5233970013 8.99E-04 22 Broy./Diag. 0.40E+00 7.0 0.00007785 -4911.5236728864 -2.76E-04 23 Broy./Diag. 0.40E+00 7.3 0.00011318 -4911.5235740190 9.89E-05 24 Broy./Diag. 0.40E+00 7.5 0.00008656 -4911.5239987287 -4.25E-04 25 Broy./Diag. 0.40E+00 7.2 0.00005275 -4911.5237795165 2.19E-04 26 Broy./Diag. 0.40E+00 7.0 0.00007387 -4911.5234742807 3.05E-04 27 Broy./Diag. 0.40E+00 6.9 0.00009283 -4911.5238710408 -3.97E-04 28 Broy./Diag. 0.40E+00 7.3 0.00005116 -4911.5237288185 1.42E-04 29 Broy./Diag. 0.40E+00 7.0 0.00005754 -4911.5237946543 -6.58E-05 30 Broy./Diag. 0.40E+00 7.5 0.00005303 -4911.5235662592 2.28E-04 31 Broy./Diag. 0.40E+00 7.1 0.00003150 -4911.5237047291 -1.38E-04 32 Broy./Diag. 0.40E+00 7.3 0.00003483 -4911.5238679624 -1.63E-04 33 Broy./Diag. 0.40E+00 7.6 0.00005002 -4911.5236464010 2.22E-04 34 Broy./Diag. 0.40E+00 7.1 0.00003088 -4911.5237224425 -7.60E-05 35 Broy./Diag. 0.40E+00 7.1 0.00002799 -4911.5236926262 2.98E-05 36 Broy./Diag. 0.40E+00 7.3 0.00002848 -4911.5238070730 -1.14E-04 37 Broy./Diag. 0.40E+00 7.3 0.00001658 -4911.5237242573 8.28E-05 38 Broy./Diag. 0.40E+00 7.1 0.00001538 -4911.5236555536 6.87E-05 39 Broy./Diag. 0.40E+00 7.1 0.00002759 -4911.5237678910 -1.12E-04 40 Broy./Diag. 0.40E+00 7.1 0.00002188 -4911.5237230653 4.48E-05 41 Broy./Diag. 0.40E+00 7.4 0.00001344 -4911.5237426396 -1.96E-05 42 Broy./Diag. 0.40E+00 7.8 0.00001490 -4911.5236888628 5.38E-05 43 Broy./Diag. 0.40E+00 6.9 0.00000943 -4911.5237334279 -4.46E-05 44 Broy./Diag. 0.40E+00 7.1 0.00000793 -4911.5237631843 -2.98E-05 45 Broy./Diag. 0.40E+00 7.5 0.00001006 -4911.5237042279 5.90E-05 46 Broy./Diag. 0.40E+00 7.2 0.00001064 -4911.5237293501 -2.51E-05 47 Broy./Diag. 0.40E+00 7.2 0.00000807 -4911.5237198256 9.52E-06 48 Broy./Diag. 0.40E+00 7.3 0.00000834 -4911.5237506351 -3.08E-05 49 Broy./Diag. 0.40E+00 7.6 0.00000591 -4911.5237221398 2.85E-05 50 Broy./Diag. 0.40E+00 8.0 0.00000528 -4911.5237085059 1.36E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000576 -4911.5237469875 -3.85E-05 52 Broy./Diag. 0.40E+00 7.2 0.00000591 -4911.5237292107 1.78E-05 53 Broy./Diag. 0.40E+00 7.1 0.00000388 -4911.5237348457 -5.63E-06 54 Broy./Diag. 0.40E+00 7.0 0.00000392 -4911.5237212925 1.36E-05 55 Broy./Diag. 0.40E+00 7.1 0.00000301 -4911.5237351327 -1.38E-05 56 Broy./Diag. 0.40E+00 7.2 0.00000275 -4911.5237395950 -4.46E-06 57 Broy./Diag. 0.40E+00 7.0 0.00000287 -4911.5237207813 1.88E-05 58 Broy./Diag. 0.40E+00 7.4 0.00000341 -4911.5237322990 -1.15E-05 59 Broy./Diag. 0.40E+00 7.2 0.00000267 -4911.5237291567 3.14E-06 60 Broy./Diag. 0.40E+00 7.3 0.00000246 -4911.5237380402 -8.88E-06 61 Broy./Diag. 0.40E+00 7.1 0.00000172 -4911.5237291904 8.85E-06 62 Broy./Diag. 0.40E+00 7.1 0.00000142 -4911.5237277425 1.45E-06 63 Broy./Diag. 0.40E+00 7.1 0.00000158 -4911.5237372344 -9.49E-06 64 Broy./Diag. 0.40E+00 6.9 0.00000151 -4911.5237305408 6.69E-06 65 Broy./Diag. 0.40E+00 6.9 0.00000115 -4911.5237325380 -2.00E-06 66 Broy./Diag. 0.40E+00 7.9 0.00000150 -4911.5237293060 3.23E-06 67 Broy./Diag. 0.40E+00 7.7 0.00000117 -4911.5237344610 -5.15E-06 68 Broy./Diag. 0.40E+00 6.9 0.00000087 -4911.5237344930 -3.20E-08 *** SCF run converged in 68 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008313118676 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.97098411428806 Hartree energy: 1781.40988021370049 Exchange-correlation energy: -779.57605253636393 Electronic entropic energy: -0.23820687335739 Fermi energy: 0.08710925502791 Total energy: -4911.52373449297102 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.523733513379739 MD| *************************************************************************** MD| Step number 1122 MD| Time [fs] 2244.000000 MD| Conserved quantity [hartree] -0.491116756221E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 498.954171 600.741693 MD| Energy drift per atom [K] 0.315625994206E+03 0.269636638254E+03 MD| Potential energy [hartree] -0.491152373351E+04 -0.491156509611E+04 MD| Kinetic energy [hartree] 0.356171305926E+00 0.375391317298E+00 MD| Temperature [K] 949.112816 1000.329629 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.02301492 -4911.5256609948 -4.91E+03 2 Broy./Diag. 0.40E+00 6.8 0.05252246 -4911.5186733353 6.99E-03 3 Broy./Diag. 0.40E+00 6.9 0.05827488 -4911.5834705570 -6.48E-02 4 Broy./Diag. 0.40E+00 7.0 0.02545424 -4911.4804432655 1.03E-01 5 Broy./Diag. 0.40E+00 7.3 0.01070132 -4911.5290840358 -4.86E-02 6 Broy./Diag. 0.40E+00 7.5 0.00656204 -4911.5328152040 -3.73E-03 7 Broy./Diag. 0.40E+00 6.9 0.00314309 -4911.5282608572 4.55E-03 8 Broy./Diag. 0.40E+00 7.1 0.00297527 -4911.5244872727 3.77E-03 9 Broy./Diag. 0.40E+00 7.1 0.00132823 -4911.5309872872 -6.50E-03 10 Broy./Diag. 0.40E+00 7.1 0.00079241 -4911.5259925786 4.99E-03 11 Broy./Diag. 0.40E+00 7.1 0.00046141 -4911.5270438228 -1.05E-03 12 Broy./Diag. 0.40E+00 7.1 0.00039185 -4911.5291020083 -2.06E-03 13 Broy./Diag. 0.40E+00 7.0 0.00031680 -4911.5286156632 4.86E-04 14 Broy./Diag. 0.40E+00 6.7 0.00049328 -4911.5277037095 9.12E-04 15 Broy./Diag. 0.40E+00 7.0 0.00046237 -4911.5266974606 1.01E-03 16 Broy./Diag. 0.40E+00 7.2 0.00030245 -4911.5283515952 -1.65E-03 17 Broy./Diag. 0.40E+00 6.9 0.00030299 -4911.5281016843 2.50E-04 18 Broy./Diag. 0.40E+00 7.2 0.00017850 -4911.5269989223 1.10E-03 19 Broy./Diag. 0.40E+00 7.2 0.00013138 -4911.5275320958 -5.33E-04 20 Broy./Diag. 0.40E+00 7.5 0.00017257 -4911.5279383827 -4.06E-04 21 Broy./Diag. 0.40E+00 7.1 0.00017911 -4911.5281976795 -2.59E-04 22 Broy./Diag. 0.40E+00 7.1 0.00007873 -4911.5274858517 7.12E-04 23 Broy./Diag. 0.40E+00 7.0 0.00009506 -4911.5275850806 -9.92E-05 24 Broy./Diag. 0.40E+00 7.1 0.00007062 -4911.5279322090 -3.47E-04 25 Broy./Diag. 0.40E+00 7.4 0.00006312 -4911.5277008436 2.31E-04 26 Broy./Diag. 0.40E+00 7.2 0.00007426 -4911.5275106818 1.90E-04 27 Broy./Diag. 0.40E+00 7.1 0.00012204 -4911.5275040957 6.59E-06 28 Broy./Diag. 0.40E+00 7.3 0.00007666 -4911.5279890127 -4.85E-04 29 Broy./Diag. 0.40E+00 7.3 0.00006379 -4911.5278318849 1.57E-04 30 Broy./Diag. 0.40E+00 7.1 0.00003992 -4911.5275813310 2.51E-04 31 Broy./Diag. 0.40E+00 7.1 0.00002587 -4911.5277008382 -1.20E-04 32 Broy./Diag. 0.40E+00 6.9 0.00002513 -4911.5277683739 -6.75E-05 33 Broy./Diag. 0.40E+00 6.9 0.00005205 -4911.5277460941 2.23E-05 34 Broy./Diag. 0.40E+00 6.8 0.00003798 -4911.5275422967 2.04E-04 35 Broy./Diag. 0.40E+00 7.4 0.00003105 -4911.5276617145 -1.19E-04 36 Broy./Diag. 0.40E+00 7.1 0.00002669 -4911.5277775716 -1.16E-04 37 Broy./Diag. 0.40E+00 7.2 0.00001750 -4911.5276912670 8.63E-05 38 Broy./Diag. 0.40E+00 7.4 0.00001554 -4911.5276505543 4.07E-05 39 Broy./Diag. 0.40E+00 7.0 0.00002444 -4911.5276633041 -1.27E-05 40 Broy./Diag. 0.40E+00 7.3 0.00001994 -4911.5277569745 -9.37E-05 41 Broy./Diag. 0.40E+00 6.9 0.00001196 -4911.5276940197 6.30E-05 42 Broy./Diag. 0.40E+00 7.1 0.00000981 -4911.5276571138 3.69E-05 43 Broy./Diag. 0.40E+00 7.1 0.00000784 -4911.5276933569 -3.62E-05 44 Broy./Diag. 0.40E+00 6.6 0.00000924 -4911.5277090422 -1.57E-05 45 Broy./Diag. 0.40E+00 7.7 0.00001389 -4911.5276993016 9.74E-06 46 Broy./Diag. 0.40E+00 7.3 0.00001374 -4911.5276510805 4.82E-05 47 Broy./Diag. 0.40E+00 7.3 0.00000999 -4911.5276957709 -4.47E-05 48 Broy./Diag. 0.40E+00 7.1 0.00000686 -4911.5277204596 -2.47E-05 49 Broy./Diag. 0.40E+00 6.9 0.00000406 -4911.5276921623 2.83E-05 50 Broy./Diag. 0.40E+00 7.0 0.00000387 -4911.5276858244 6.34E-06 51 Broy./Diag. 0.40E+00 7.2 0.00000496 -4911.5276896274 -3.80E-06 52 Broy./Diag. 0.40E+00 7.1 0.00000625 -4911.5277055013 -1.59E-05 53 Broy./Diag. 0.40E+00 7.7 0.00000483 -4911.5276857775 1.97E-05 54 Broy./Diag. 0.40E+00 6.9 0.00000389 -4911.5276806964 5.08E-06 55 Broy./Diag. 0.40E+00 7.0 0.00000292 -4911.5276967783 -1.61E-05 56 Broy./Diag. 0.40E+00 7.5 0.00000268 -4911.5276993450 -2.57E-06 57 Broy./Diag. 0.40E+00 7.4 0.00000334 -4911.5276953657 3.98E-06 58 Broy./Diag. 0.40E+00 7.5 0.00000301 -4911.5276849674 1.04E-05 59 Broy./Diag. 0.40E+00 7.3 0.00000230 -4911.5276952533 -1.03E-05 60 Broy./Diag. 0.40E+00 7.2 0.00000175 -4911.5276971027 -1.85E-06 61 Broy./Diag. 0.40E+00 7.1 0.00000119 -4911.5276904433 6.66E-06 62 Broy./Diag. 0.40E+00 7.3 0.00000120 -4911.5276909796 -5.36E-07 63 Broy./Diag. 0.40E+00 7.3 0.00000214 -4911.5276932379 -2.26E-06 64 Broy./Diag. 0.40E+00 7.9 0.00000222 -4911.5276991435 -5.91E-06 65 Broy./Diag. 0.40E+00 7.5 0.00000156 -4911.5276913499 7.79E-06 66 Broy./Diag. 0.40E+00 7.1 0.00000133 -4911.5276912822 6.77E-08 67 Broy./Diag. 0.40E+00 7.1 0.00000088 -4911.5276959331 -4.65E-06 *** SCF run converged in 67 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008305944733 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.95738629823472 Hartree energy: 1781.41595367013042 Exchange-correlation energy: -779.57277882667881 Electronic entropic energy: -0.23791762236324 Fermi energy: 0.08711691625250 Total energy: -4911.52769593309313 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.527694483643245 MD| *************************************************************************** MD| Step number 1123 MD| Time [fs] 2246.000000 MD| Conserved quantity [hartree] -0.491116136155E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 487.562022 600.640910 MD| Energy drift per atom [K] 0.328507631984E+03 0.269689061222E+03 MD| Potential energy [hartree] -0.491152769448E+04 -0.491156506280E+04 MD| Kinetic energy [hartree] 0.366332928951E+00 0.375383251058E+00 MD| Temperature [K] 976.191153 1000.308134 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02002791 -4911.5279711159 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.06290993 -4911.5378973771 -9.93E-03 3 Broy./Diag. 0.40E+00 7.1 0.06912169 -4911.5152640544 2.26E-02 4 Broy./Diag. 0.40E+00 6.9 0.02755490 -4911.5283235073 -1.31E-02 5 Broy./Diag. 0.40E+00 7.3 0.01236790 -4911.5212752076 7.05E-03 6 Broy./Diag. 0.40E+00 7.1 0.01104085 -4911.5507388755 -2.95E-02 7 Broy./Diag. 0.40E+00 7.1 0.00635447 -4911.5227590082 2.80E-02 8 Broy./Diag. 0.40E+00 6.8 0.00332021 -4911.5371192922 -1.44E-02 9 Broy./Diag. 0.40E+00 7.1 0.00116175 -4911.5310164806 6.10E-03 10 Broy./Diag. 0.40E+00 7.6 0.00094891 -4911.5296530821 1.36E-03 11 Broy./Diag. 0.40E+00 7.3 0.00049935 -4911.5296380510 1.50E-05 12 Broy./Diag. 0.40E+00 6.9 0.00064943 -4911.5298027162 -1.65E-04 13 Broy./Diag. 0.40E+00 7.9 0.00055942 -4911.5313357465 -1.53E-03 14 Broy./Diag. 0.40E+00 7.1 0.00042296 -4911.5294925793 1.84E-03 15 Broy./Diag. 0.40E+00 6.9 0.00027962 -4911.5299771623 -4.85E-04 16 Broy./Diag. 0.40E+00 7.2 0.00030746 -4911.5299794490 -2.29E-06 17 Broy./Diag. 0.40E+00 7.2 0.00024477 -4911.5303310291 -3.52E-04 18 Broy./Diag. 0.40E+00 7.2 0.00030180 -4911.5299627935 3.68E-04 19 Broy./Diag. 0.40E+00 7.1 0.00025095 -4911.5292940692 6.69E-04 20 Broy./Diag. 0.40E+00 6.8 0.00015857 -4911.5302266537 -9.33E-04 21 Broy./Diag. 0.40E+00 6.7 0.00011889 -4911.5300427854 1.84E-04 22 Broy./Diag. 0.40E+00 6.9 0.00009130 -4911.5300026976 4.01E-05 23 Broy./Diag. 0.40E+00 7.0 0.00006832 -4911.5298353914 1.67E-04 24 Broy./Diag. 0.40E+00 7.2 0.00008026 -4911.5300107663 -1.75E-04 25 Broy./Diag. 0.40E+00 7.1 0.00011131 -4911.5301768203 -1.66E-04 26 Broy./Diag. 0.40E+00 7.3 0.00007531 -4911.5297455497 4.31E-04 27 Broy./Diag. 0.40E+00 7.0 0.00006732 -4911.5299189803 -1.73E-04 28 Broy./Diag. 0.40E+00 6.8 0.00007930 -4911.5299618165 -4.28E-05 29 Broy./Diag. 0.40E+00 7.3 0.00005268 -4911.5301253947 -1.64E-04 30 Broy./Diag. 0.40E+00 7.7 0.00004268 -4911.5299609457 1.64E-04 31 Broy./Diag. 0.40E+00 7.2 0.00004183 -4911.5298700162 9.09E-05 32 Broy./Diag. 0.40E+00 6.7 0.00002521 -4911.5300429758 -1.73E-04 33 Broy./Diag. 0.40E+00 7.1 0.00002197 -4911.5299917792 5.12E-05 34 Broy./Diag. 0.40E+00 6.9 0.00002669 -4911.5299785632 1.32E-05 35 Broy./Diag. 0.40E+00 7.3 0.00002361 -4911.5299424242 3.61E-05 36 Broy./Diag. 0.40E+00 7.0 0.00002558 -4911.5300274420 -8.50E-05 37 Broy./Diag. 0.40E+00 6.9 0.00003064 -4911.5300716167 -4.42E-05 38 Broy./Diag. 0.40E+00 7.0 0.00002041 -4911.5299461942 1.25E-04 39 Broy./Diag. 0.40E+00 7.4 0.00001119 -4911.5299875411 -4.13E-05 40 Broy./Diag. 0.40E+00 7.0 0.00001517 -4911.5300002652 -1.27E-05 41 Broy./Diag. 0.40E+00 7.1 0.00000939 -4911.5300255725 -2.53E-05 42 Broy./Diag. 0.40E+00 6.9 0.00000885 -4911.5299933411 3.22E-05 43 Broy./Diag. 0.40E+00 7.3 0.00001026 -4911.5299814616 1.19E-05 44 Broy./Diag. 0.40E+00 8.6 0.00001058 -4911.5300275371 -4.61E-05 45 Broy./Diag. 0.40E+00 6.8 0.00000750 -4911.5300077243 1.98E-05 46 Broy./Diag. 0.40E+00 8.8 0.00001034 -4911.5300045571 3.17E-06 47 Broy./Diag. 0.40E+00 9.4 0.00000804 -4911.5299871746 1.74E-05 48 Broy./Diag. 0.40E+00 7.3 0.00000601 -4911.5300157702 -2.86E-05 49 Broy./Diag. 0.40E+00 8.1 0.00000571 -4911.5300236526 -7.88E-06 50 Broy./Diag. 0.40E+00 9.7 0.00000361 -4911.5299996789 2.40E-05 51 Broy./Diag. 0.40E+00 7.1 0.00000232 -4911.5300076685 -7.99E-06 52 Broy./Diag. 0.40E+00 7.1 0.00000383 -4911.5300104932 -2.82E-06 53 Broy./Diag. 0.40E+00 7.2 0.00000361 -4911.5300172008 -6.71E-06 54 Broy./Diag. 0.40E+00 7.1 0.00000298 -4911.5300062404 1.10E-05 55 Broy./Diag. 0.40E+00 7.8 0.00000410 -4911.5300040651 2.18E-06 56 Broy./Diag. 0.40E+00 7.5 0.00000307 -4911.5300204621 -1.64E-05 57 Broy./Diag. 0.40E+00 10.0 0.00000197 -4911.5300138585 6.60E-06 58 Broy./Diag. 0.40E+00 7.4 0.00000195 -4911.5300121442 1.71E-06 59 Broy./Diag. 0.40E+00 8.7 0.00000172 -4911.5300093934 2.75E-06 60 Broy./Diag. 0.40E+00 9.3 0.00000096 -4911.5300148056 -5.41E-06 *** SCF run converged in 60 steps *** Electronic density on regular grids: -1631.9999999995 0.0000000005 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008304005323 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.94536934188363 Hartree energy: 1781.42167478293163 Exchange-correlation energy: -779.56908114128566 Electronic entropic energy: -0.23763833391212 Fermi energy: 0.08712277818653 Total energy: -4911.53001480563398 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.530015523730071 MD| *************************************************************************** MD| Step number 1124 MD| Time [fs] 2248.000000 MD| Conserved quantity [hartree] -0.491114727055E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 451.552977 600.508270 MD| Energy drift per atom [K] 0.357781189401E+03 0.269767435002E+03 MD| Potential energy [hartree] -0.491153001552E+04 -0.491156503162E+04 MD| Kinetic energy [hartree] 0.382744969555E+00 0.375389800629E+00 MD| Temperature [K] 1019.925384 1000.325588 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 932 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.6 0.02786308 -4911.5288571286 -4.91E+03 2 Broy./Diag. 0.40E+00 8.4 0.08665042 -4911.5463340327 -1.75E-02 3 Broy./Diag. 0.40E+00 7.2 0.08417585 -4911.4775661960 6.88E-02 4 Broy./Diag. 0.40E+00 8.5 0.02617960 -4911.5368333475 -5.93E-02 5 Broy./Diag. 0.40E+00 7.2 0.01197019 -4911.5302285532 6.60E-03 6 Broy./Diag. 0.40E+00 9.2 0.00750031 -4911.5328962561 -2.67E-03 7 Broy./Diag. 0.40E+00 6.6 0.00741751 -4911.5240080844 8.89E-03 8 Broy./Diag. 0.40E+00 10.4 0.00455879 -4911.5431886403 -1.92E-02 9 Broy./Diag. 0.40E+00 8.9 0.00093290 -4911.5309291623 1.23E-02 10 Broy./Diag. 0.40E+00 6.8 0.00090110 -4911.5302628687 6.66E-04 11 Broy./Diag. 0.40E+00 7.1 0.00061653 -4911.5305986545 -3.36E-04 12 Broy./Diag. 0.40E+00 6.8 0.00048469 -4911.5307073443 -1.09E-04 13 Broy./Diag. 0.40E+00 6.6 0.00054325 -4911.5311479632 -4.41E-04 14 Broy./Diag. 0.40E+00 6.5 0.00063321 -4911.5299062525 1.24E-03 15 Broy./Diag. 0.40E+00 7.3 0.00035136 -4911.5312656975 -1.36E-03 16 Broy./Diag. 0.40E+00 7.8 0.00029858 -4911.5306160258 6.50E-04 17 Broy./Diag. 0.40E+00 7.1 0.00030721 -4911.5309311705 -3.15E-04 18 Broy./Diag. 0.40E+00 7.5 0.00023535 -4911.5307834040 1.48E-04 19 Broy./Diag. 0.40E+00 6.9 0.00021231 -4911.5304101798 3.73E-04 20 Broy./Diag. 0.40E+00 7.2 0.00022669 -4911.5309383224 -5.28E-04 21 Broy./Diag. 0.40E+00 7.1 0.00015933 -4911.5305165976 4.22E-04 22 Broy./Diag. 0.40E+00 7.7 0.00008436 -4911.5308431658 -3.27E-04 23 Broy./Diag. 0.40E+00 6.9 0.00008251 -4911.5306482484 1.95E-04 24 Broy./Diag. 0.40E+00 7.2 0.00006626 -4911.5307541805 -1.06E-04 25 Broy./Diag. 0.40E+00 7.1 0.00009703 -4911.5308857722 -1.32E-04 26 Broy./Diag. 0.40E+00 7.3 0.00010470 -4911.5306228995 2.63E-04 27 Broy./Diag. 0.40E+00 7.5 0.00009516 -4911.5308257507 -2.03E-04 28 Broy./Diag. 0.40E+00 7.3 0.00006737 -4911.5306465394 1.79E-04 29 Broy./Diag. 0.40E+00 7.5 0.00006305 -4911.5308909582 -2.44E-04 30 Broy./Diag. 0.40E+00 6.9 0.00004207 -4911.5307845007 1.06E-04 31 Broy./Diag. 0.40E+00 6.6 0.00003747 -4911.5306964701 8.80E-05 32 Broy./Diag. 0.40E+00 7.3 0.00003311 -4911.5308151440 -1.19E-04 33 Broy./Diag. 0.40E+00 7.9 0.00003644 -4911.5307765272 3.86E-05 34 Broy./Diag. 0.40E+00 7.1 0.00002490 -4911.5308432960 -6.68E-05 35 Broy./Diag. 0.40E+00 7.1 0.00002788 -4911.5307522185 9.11E-05 36 Broy./Diag. 0.40E+00 6.9 0.00002660 -4911.5308187421 -6.65E-05 37 Broy./Diag. 0.40E+00 7.1 0.00002739 -4911.5308730971 -5.44E-05 38 Broy./Diag. 0.40E+00 6.7 0.00002471 -4911.5307879436 8.52E-05 39 Broy./Diag. 0.40E+00 7.0 0.00001901 -4911.5308161635 -2.82E-05 40 Broy./Diag. 0.40E+00 7.1 0.00001269 -4911.5307873192 2.88E-05 41 Broy./Diag. 0.40E+00 7.3 0.00000978 -4911.5308430766 -5.58E-05 42 Broy./Diag. 0.40E+00 7.1 0.00000952 -4911.5308189800 2.41E-05 43 Broy./Diag. 0.40E+00 7.3 0.00000879 -4911.5308008172 1.82E-05 44 Broy./Diag. 0.40E+00 7.3 0.00001324 -4911.5308367810 -3.60E-05 45 Broy./Diag. 0.40E+00 7.5 0.00001302 -4911.5308246600 1.21E-05 46 Broy./Diag. 0.40E+00 7.1 0.00000962 -4911.5308458129 -2.12E-05 47 Broy./Diag. 0.40E+00 6.9 0.00000792 -4911.5308013939 4.44E-05 48 Broy./Diag. 0.40E+00 6.7 0.00000641 -4911.5308272365 -2.58E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000486 -4911.5308418615 -1.46E-05 50 Broy./Diag. 0.40E+00 6.8 0.00000461 -4911.5308244834 1.74E-05 51 Broy./Diag. 0.40E+00 6.8 0.00000383 -4911.5308288173 -4.33E-06 52 Broy./Diag. 0.40E+00 6.9 0.00000371 -4911.5308273472 1.47E-06 53 Broy./Diag. 0.40E+00 7.1 0.00000368 -4911.5308447882 -1.74E-05 54 Broy./Diag. 0.40E+00 7.3 0.00000338 -4911.5308325764 1.22E-05 55 Broy./Diag. 0.40E+00 7.3 0.00000333 -4911.5308261895 6.39E-06 56 Broy./Diag. 0.40E+00 6.9 0.00000371 -4911.5308386178 -1.24E-05 57 Broy./Diag. 0.40E+00 7.5 0.00000325 -4911.5308367805 1.84E-06 58 Broy./Diag. 0.40E+00 7.1 0.00000179 -4911.5308390542 -2.27E-06 59 Broy./Diag. 0.40E+00 7.0 0.00000157 -4911.5308308466 8.21E-06 60 Broy./Diag. 0.40E+00 7.3 0.00000117 -4911.5308370090 -6.16E-06 61 Broy./Diag. 0.40E+00 6.9 0.00000138 -4911.5308395824 -2.57E-06 62 Broy./Diag. 0.40E+00 7.5 0.00000140 -4911.5308348938 4.69E-06 63 Broy./Diag. 0.40E+00 6.9 0.00000181 -4911.5308368501 -1.96E-06 64 Broy./Diag. 0.40E+00 7.3 0.00000145 -4911.5308356434 1.21E-06 65 Broy./Diag. 0.40E+00 7.5 0.00000131 -4911.5308425427 -6.90E-06 66 Broy./Diag. 0.40E+00 7.0 0.00000094 -4911.5308372506 5.29E-06 *** SCF run converged in 66 steps *** Electronic density on regular grids: -1631.9999999995 0.0000000005 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008307843195 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.93798249876954 Hartree energy: 1781.42519944741912 Exchange-correlation energy: -779.56625272078668 Electronic entropic energy: -0.23742702725406 Fermi energy: 0.08713253974767 Total energy: -4911.53083725062152 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.530840249772154 MD| *************************************************************************** MD| Step number 1125 MD| Time [fs] 2250.000000 MD| Conserved quantity [hartree] -0.491115359694E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 488.539045 600.408741 MD| Energy drift per atom [K] 0.344638344400E+03 0.269833986921E+03 MD| Potential energy [hartree] -0.491153084025E+04 -0.491156500123E+04 MD| Kinetic energy [hartree] 0.377243309190E+00 0.375391448192E+00 MD| Temperature [K] 1005.264752 1000.329978 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 932 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02998711 -4911.5291987813 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.09221094 -4911.5696480411 -4.04E-02 3 Broy./Diag. 0.40E+00 6.8 0.08504838 -4911.3970877542 1.73E-01 4 Broy./Diag. 0.40E+00 7.5 0.03286734 -4911.5875720996 -1.90E-01 5 Broy./Diag. 0.40E+00 7.3 0.02132789 -4911.5047982932 8.28E-02 6 Broy./Diag. 0.40E+00 7.5 0.00890096 -4911.5427787655 -3.80E-02 7 Broy./Diag. 0.40E+00 7.3 0.00562547 -4911.5249680498 1.78E-02 8 Broy./Diag. 0.40E+00 7.1 0.00281685 -4911.5368894147 -1.19E-02 9 Broy./Diag. 0.40E+00 7.5 0.00076905 -4911.5317878498 5.10E-03 10 Broy./Diag. 0.40E+00 7.3 0.00064513 -4911.5300882055 1.70E-03 11 Broy./Diag. 0.40E+00 7.3 0.00073232 -4911.5314582591 -1.37E-03 12 Broy./Diag. 0.40E+00 7.3 0.00077745 -4911.5301955434 1.26E-03 13 Broy./Diag. 0.40E+00 7.1 0.00029383 -4911.5316649328 -1.47E-03 14 Broy./Diag. 0.40E+00 7.7 0.00012744 -4911.5309099046 7.55E-04 15 Broy./Diag. 0.40E+00 6.7 0.00012177 -4911.5309936704 -8.38E-05 16 Broy./Diag. 0.40E+00 7.1 0.00010801 -4911.5312435106 -2.50E-04 17 Broy./Diag. 0.40E+00 7.3 0.00008299 -4911.5309892411 2.54E-04 18 Broy./Diag. 0.40E+00 7.3 0.00012642 -4911.5308170278 1.72E-04 19 Broy./Diag. 0.40E+00 6.9 0.00008020 -4911.5312536781 -4.37E-04 20 Broy./Diag. 0.40E+00 6.9 0.00002804 -4911.5310752904 1.78E-04 21 Broy./Diag. 0.40E+00 7.5 0.00002262 -4911.5310353590 3.99E-05 22 Broy./Diag. 0.40E+00 7.3 0.00001808 -4911.5311322782 -9.69E-05 23 Broy./Diag. 0.40E+00 6.7 0.00001593 -4911.5310977656 3.45E-05 24 Broy./Diag. 0.40E+00 7.6 0.00001313 -4911.5310747570 2.30E-05 25 Broy./Diag. 0.40E+00 6.7 0.00000693 -4911.5311270520 -5.23E-05 26 Broy./Diag. 0.40E+00 7.0 0.00000790 -4911.5311272287 -1.77E-07 27 Broy./Diag. 0.40E+00 6.5 0.00000819 -4911.5311109901 1.62E-05 28 Broy./Diag. 0.40E+00 6.7 0.00000885 -4911.5311241192 -1.31E-05 29 Broy./Diag. 0.40E+00 7.3 0.00000685 -4911.5311491674 -2.50E-05 30 Broy./Diag. 0.40E+00 7.1 0.00000471 -4911.5311154159 3.38E-05 31 Broy./Diag. 0.40E+00 6.9 0.00000280 -4911.5311430997 -2.77E-05 32 Broy./Diag. 0.40E+00 7.7 0.00000363 -4911.5311432563 -1.57E-07 33 Broy./Diag. 0.40E+00 7.7 0.00000421 -4911.5311383625 4.89E-06 34 Broy./Diag. 0.40E+00 7.1 0.00000283 -4911.5311371283 1.23E-06 35 Broy./Diag. 0.40E+00 6.8 0.00000177 -4911.5311477372 -1.06E-05 36 Broy./Diag. 0.40E+00 7.3 0.00000240 -4911.5311398387 7.90E-06 37 Broy./Diag. 0.40E+00 6.6 0.00000273 -4911.5311353819 4.46E-06 38 Broy./Diag. 0.40E+00 7.3 0.00000194 -4911.5311464036 -1.10E-05 39 Broy./Diag. 0.40E+00 6.9 0.00000127 -4911.5311390148 7.39E-06 40 Broy./Diag. 0.40E+00 7.5 0.00000146 -4911.5311379170 1.10E-06 41 Broy./Diag. 0.40E+00 7.1 0.00000097 -4911.5311379083 8.71E-09 *** SCF run converged in 41 steps *** Electronic density on regular grids: -1631.9999999995 0.0000000005 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008315619941 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.93689201350253 Hartree energy: 1781.42479811889052 Exchange-correlation energy: -779.56523765571740 Electronic entropic energy: -0.23725104550148 Fermi energy: 0.08715878824093 Total energy: -4911.53113790831412 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.531134367204686 MD| *************************************************************************** MD| Step number 1126 MD| Time [fs] 2252.000000 MD| Conserved quantity [hartree] -0.491115271577E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 301.936911 600.143669 MD| Energy drift per atom [K] 0.346468947209E+03 0.269902046388E+03 MD| Potential energy [hartree] -0.491153113437E+04 -0.491156497115E+04 MD| Kinetic energy [hartree] 0.378418598145E+00 0.375394136603E+00 MD| Temperature [K] 1008.396621 1000.337142 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 932 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02755252 -4911.5298055569 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.08518138 -4911.5865619538 -5.68E-02 3 Broy./Diag. 0.40E+00 7.1 0.07572719 -4911.3274408090 2.59E-01 4 Broy./Diag. 0.40E+00 7.1 0.04812016 -4911.6220483503 -2.95E-01 5 Broy./Diag. 0.40E+00 7.1 0.02259999 -4911.5031062843 1.19E-01 6 Broy./Diag. 0.40E+00 7.1 0.00509855 -4911.5344021274 -3.13E-02 7 Broy./Diag. 0.40E+00 8.0 0.00604031 -4911.5273841953 7.02E-03 8 Broy./Diag. 0.40E+00 7.0 0.00310750 -4911.5375327949 -1.01E-02 9 Broy./Diag. 0.40E+00 6.7 0.00057775 -4911.5324098188 5.12E-03 10 Broy./Diag. 0.40E+00 7.1 0.00051746 -4911.5296847920 2.73E-03 11 Broy./Diag. 0.40E+00 7.5 0.00016619 -4911.5320868525 -2.40E-03 12 Broy./Diag. 0.40E+00 7.2 0.00042725 -4911.5322923669 -2.06E-04 13 Broy./Diag. 0.40E+00 7.5 0.00037182 -4911.5304166042 1.88E-03 14 Broy./Diag. 0.40E+00 7.5 0.00014946 -4911.5316826546 -1.27E-03 15 Broy./Diag. 0.40E+00 7.5 0.00012035 -4911.5318857979 -2.03E-04 16 Broy./Diag. 0.40E+00 7.1 0.00009167 -4911.5314767226 4.09E-04 17 Broy./Diag. 0.40E+00 7.3 0.00006624 -4911.5317018048 -2.25E-04 18 Broy./Diag. 0.40E+00 7.3 0.00002874 -4911.5317537698 -5.20E-05 19 Broy./Diag. 0.40E+00 7.5 0.00003252 -4911.5316242820 1.29E-04 20 Broy./Diag. 0.40E+00 7.5 0.00002628 -4911.5317774339 -1.53E-04 21 Broy./Diag. 0.40E+00 7.4 0.00002088 -4911.5317892142 -1.18E-05 22 Broy./Diag. 0.40E+00 7.3 0.00001358 -4911.5317497077 3.95E-05 23 Broy./Diag. 0.40E+00 6.9 0.00000648 -4911.5317492095 4.98E-07 24 Broy./Diag. 0.40E+00 7.1 0.00001177 -4911.5317822147 -3.30E-05 25 Broy./Diag. 0.40E+00 7.3 0.00001467 -4911.5317407601 4.15E-05 26 Broy./Diag. 0.40E+00 7.3 0.00001016 -4911.5317871292 -4.64E-05 27 Broy./Diag. 0.40E+00 7.0 0.00000390 -4911.5317835417 3.59E-06 28 Broy./Diag. 0.40E+00 7.7 0.00000314 -4911.5317890185 -5.48E-06 29 Broy./Diag. 0.40E+00 7.4 0.00000360 -4911.5317814527 7.57E-06 30 Broy./Diag. 0.40E+00 7.3 0.00000279 -4911.5318037980 -2.23E-05 31 Broy./Diag. 0.40E+00 7.3 0.00000466 -4911.5317953849 8.41E-06 32 Broy./Diag. 0.40E+00 7.1 0.00000416 -4911.5318056248 -1.02E-05 33 Broy./Diag. 0.40E+00 7.3 0.00000233 -4911.5318002432 5.38E-06 34 Broy./Diag. 0.40E+00 7.1 0.00000157 -4911.5318051076 -4.86E-06 35 Broy./Diag. 0.40E+00 7.3 0.00000107 -4911.5317981182 6.99E-06 36 Broy./Diag. 0.40E+00 7.4 0.00000086 -4911.5318016492 -3.53E-06 *** SCF run converged in 36 steps *** Electronic density on regular grids: -1631.9999999995 0.0000000005 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008324421544 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.93324875428107 Hartree energy: 1781.42552059758350 Exchange-correlation energy: -779.56317875429613 Electronic entropic energy: -0.23705296787626 Fermi energy: 0.08718907235494 Total energy: -4911.53180164922924 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.531793703808944 MD| *************************************************************************** MD| Step number 1127 MD| Time [fs] 2254.000000 MD| Conserved quantity [hartree] -0.491114521871E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 269.474675 599.850262 MD| Energy drift per atom [K] 0.362043816426E+03 0.269983804836E+03 MD| Potential energy [hartree] -0.491153179370E+04 -0.491156494171E+04 MD| Kinetic energy [hartree] 0.386574990440E+00 0.375404057502E+00 MD| Temperature [K] 1030.131489 1000.363579 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 932 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.02434535 -4911.5312289224 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.07571504 -4911.5524985639 -2.13E-02 3 Broy./Diag. 0.40E+00 7.1 0.07545511 -4911.4090872348 1.43E-01 4 Broy./Diag. 0.40E+00 7.0 0.03143805 -4911.5894836744 -1.80E-01 5 Broy./Diag. 0.40E+00 7.5 0.02132394 -4911.5032081054 8.63E-02 6 Broy./Diag. 0.40E+00 6.4 0.00927770 -4911.5464730686 -4.33E-02 7 Broy./Diag. 0.40E+00 7.3 0.00551857 -4911.5287459923 1.77E-02 8 Broy./Diag. 0.40E+00 7.3 0.00315274 -4911.5378569630 -9.11E-03 9 Broy./Diag. 0.40E+00 7.2 0.00074431 -4911.5338198368 4.04E-03 10 Broy./Diag. 0.40E+00 7.0 0.00058203 -4911.5311697323 2.65E-03 11 Broy./Diag. 0.40E+00 6.9 0.00032441 -4911.5333811927 -2.21E-03 12 Broy./Diag. 0.40E+00 7.5 0.00042537 -4911.5324732665 9.08E-04 13 Broy./Diag. 0.40E+00 7.3 0.00037029 -4911.5332685720 -7.95E-04 14 Broy./Diag. 0.40E+00 7.0 0.00021141 -4911.5327138186 5.55E-04 15 Broy./Diag. 0.40E+00 7.3 0.00009769 -4911.5331422734 -4.28E-04 16 Broy./Diag. 0.40E+00 7.4 0.00011367 -4911.5328087470 3.34E-04 17 Broy./Diag. 0.40E+00 6.9 0.00005247 -4911.5332828719 -4.74E-04 18 Broy./Diag. 0.40E+00 7.3 0.00006590 -4911.5330873547 1.96E-04 19 Broy./Diag. 0.40E+00 6.7 0.00006017 -4911.5332423467 -1.55E-04 20 Broy./Diag. 0.40E+00 7.3 0.00004254 -4911.5331589782 8.34E-05 21 Broy./Diag. 0.40E+00 6.7 0.00002689 -4911.5332385031 -7.95E-05 22 Broy./Diag. 0.40E+00 6.9 0.00001843 -4911.5331709606 6.75E-05 23 Broy./Diag. 0.40E+00 7.1 0.00000759 -4911.5332281038 -5.71E-05 24 Broy./Diag. 0.40E+00 7.1 0.00001146 -4911.5332223289 5.77E-06 25 Broy./Diag. 0.40E+00 6.9 0.00001353 -4911.5332265029 -4.17E-06 26 Broy./Diag. 0.40E+00 7.3 0.00001116 -4911.5332226832 3.82E-06 27 Broy./Diag. 0.40E+00 7.0 0.00000555 -4911.5332576215 -3.49E-05 28 Broy./Diag. 0.40E+00 8.0 0.00000417 -4911.5332367192 2.09E-05 29 Broy./Diag. 0.40E+00 7.6 0.00000352 -4911.5332572686 -2.05E-05 30 Broy./Diag. 0.40E+00 7.5 0.00000363 -4911.5332526402 4.63E-06 31 Broy./Diag. 0.40E+00 6.7 0.00000470 -4911.5332514366 1.20E-06 32 Broy./Diag. 0.40E+00 6.9 0.00000400 -4911.5332530025 -1.57E-06 33 Broy./Diag. 0.40E+00 7.0 0.00000299 -4911.5332618137 -8.81E-06 34 Broy./Diag. 0.40E+00 7.9 0.00000181 -4911.5332485315 1.33E-05 35 Broy./Diag. 0.40E+00 7.1 0.00000142 -4911.5332588927 -1.04E-05 36 Broy./Diag. 0.40E+00 7.7 0.00000095 -4911.5332546536 4.24E-06 *** SCF run converged in 36 steps *** Electronic density on regular grids: -1631.9999999995 0.0000000005 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008329653709 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.92024079854127 Hartree energy: 1781.43142665934806 Exchange-correlation energy: -779.55772540794885 Electronic entropic energy: -0.23685747682184 Fermi energy: 0.08720752660000 Total energy: -4911.53325465362832 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.533247165950343 MD| *************************************************************************** MD| Step number 1128 MD| Time [fs] 2256.000000 MD| Conserved quantity [hartree] -0.491116438620E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 266.866559 599.555064 MD| Energy drift per atom [K] 0.322224034723E+03 0.270030117096E+03 MD| Potential energy [hartree] -0.491153324717E+04 -0.491156491361E+04 MD| Kinetic energy [hartree] 0.368860964440E+00 0.375398256888E+00 MD| Temperature [K] 982.927774 1000.348121 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 932 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.01640292 -4911.5337087167 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.04652702 -4911.5230931482 1.06E-02 3 Broy./Diag. 0.40E+00 7.3 0.05468213 -4911.4742415449 4.89E-02 4 Broy./Diag. 0.40E+00 6.8 0.02389031 -4911.5621871584 -8.79E-02 5 Broy./Diag. 0.40E+00 6.9 0.01774536 -4911.5137592388 4.84E-02 6 Broy./Diag. 0.40E+00 6.9 0.01176851 -4911.5582036405 -4.44E-02 7 Broy./Diag. 0.40E+00 7.5 0.00364401 -4911.5317853226 2.64E-02 8 Broy./Diag. 0.40E+00 7.1 0.00238477 -4911.5360752207 -4.29E-03 9 Broy./Diag. 0.40E+00 7.5 0.00068515 -4911.5359064445 1.69E-04 10 Broy./Diag. 0.40E+00 7.3 0.00062553 -4911.5337193297 2.19E-03 11 Broy./Diag. 0.40E+00 7.0 0.00055576 -4911.5353635789 -1.64E-03 12 Broy./Diag. 0.40E+00 7.1 0.00072406 -4911.5342240326 1.14E-03 13 Broy./Diag. 0.40E+00 7.1 0.00037159 -4911.5358215381 -1.60E-03 14 Broy./Diag. 0.40E+00 7.0 0.00020986 -4911.5349705238 8.51E-04 15 Broy./Diag. 0.40E+00 7.0 0.00021687 -4911.5352558836 -2.85E-04 16 Broy./Diag. 0.40E+00 8.0 0.00014158 -4911.5354276649 -1.72E-04 17 Broy./Diag. 0.40E+00 7.2 0.00012574 -4911.5350801795 3.47E-04 18 Broy./Diag. 0.40E+00 7.5 0.00024526 -4911.5355401418 -4.60E-04 19 Broy./Diag. 0.40E+00 7.1 0.00023360 -4911.5350603144 4.80E-04 20 Broy./Diag. 0.40E+00 7.4 0.00010248 -4911.5356000818 -5.40E-04 21 Broy./Diag. 0.40E+00 7.3 0.00008163 -4911.5354536330 1.46E-04 22 Broy./Diag. 0.40E+00 6.9 0.00005069 -4911.5354204937 3.31E-05 23 Broy./Diag. 0.40E+00 7.0 0.00003566 -4911.5355498636 -1.29E-04 24 Broy./Diag. 0.40E+00 7.1 0.00004629 -4911.5354354085 1.14E-04 25 Broy./Diag. 0.40E+00 7.4 0.00005673 -4911.5355540444 -1.19E-04 26 Broy./Diag. 0.40E+00 7.7 0.00003023 -4911.5354289228 1.25E-04 27 Broy./Diag. 0.40E+00 7.6 0.00002800 -4911.5355015950 -7.27E-05 28 Broy./Diag. 0.40E+00 7.1 0.00002115 -4911.5355138788 -1.23E-05 29 Broy./Diag. 0.40E+00 6.6 0.00001727 -4911.5354942542 1.96E-05 30 Broy./Diag. 0.40E+00 7.1 0.00002596 -4911.5355540253 -5.98E-05 31 Broy./Diag. 0.40E+00 6.8 0.00002874 -4911.5354945002 5.95E-05 32 Broy./Diag. 0.40E+00 6.7 0.00001625 -4911.5355613412 -6.68E-05 33 Broy./Diag. 0.40E+00 7.1 0.00001306 -4911.5355236837 3.77E-05 34 Broy./Diag. 0.40E+00 7.1 0.00000987 -4911.5355352768 -1.16E-05 35 Broy./Diag. 0.40E+00 7.3 0.00000772 -4911.5355462726 -1.10E-05 36 Broy./Diag. 0.40E+00 6.9 0.00001083 -4911.5355274910 1.88E-05 37 Broy./Diag. 0.40E+00 7.0 0.00001395 -4911.5355602208 -3.27E-05 38 Broy./Diag. 0.40E+00 7.3 0.00000896 -4911.5355349072 2.53E-05 39 Broy./Diag. 0.40E+00 7.3 0.00000764 -4911.5355580201 -2.31E-05 40 Broy./Diag. 0.40E+00 6.8 0.00000619 -4911.5355547124 3.31E-06 41 Broy./Diag. 0.40E+00 7.3 0.00000472 -4911.5355499797 4.73E-06 42 Broy./Diag. 0.40E+00 6.9 0.00000608 -4911.5355659742 -1.60E-05 43 Broy./Diag. 0.40E+00 7.1 0.00000703 -4911.5355467667 1.92E-05 44 Broy./Diag. 0.40E+00 6.9 0.00000428 -4911.5355630215 -1.63E-05 45 Broy./Diag. 0.40E+00 7.6 0.00000376 -4911.5355555062 7.52E-06 46 Broy./Diag. 0.40E+00 7.1 0.00000340 -4911.5355613742 -5.87E-06 47 Broy./Diag. 0.40E+00 8.0 0.00000262 -4911.5355641467 -2.77E-06 48 Broy./Diag. 0.40E+00 7.1 0.00000305 -4911.5355594601 4.69E-06 49 Broy./Diag. 0.40E+00 9.8 0.00000463 -4911.5355705984 -1.11E-05 50 Broy./Diag. 0.40E+00 7.2 0.00000276 -4911.5355614020 9.20E-06 51 Broy./Diag. 0.40E+00 9.6 0.00000206 -4911.5355681291 -6.73E-06 52 Broy./Diag. 0.40E+00 8.5 0.00000178 -4911.5355649630 3.17E-06 53 Broy./Diag. 0.40E+00 7.4 0.00000127 -4911.5355655981 -6.35E-07 54 Broy./Diag. 0.40E+00 7.3 0.00000138 -4911.5355691911 -3.59E-06 55 Broy./Diag. 0.40E+00 7.3 0.00000235 -4911.5355645002 4.69E-06 56 Broy./Diag. 0.40E+00 7.3 0.00000158 -4911.5355697308 -5.23E-06 57 Broy./Diag. 0.40E+00 8.7 0.00000121 -4911.5355673748 2.36E-06 58 Broy./Diag. 0.40E+00 7.3 0.00000115 -4911.5355700719 -2.70E-06 59 Broy./Diag. 0.40E+00 8.7 0.00000078 -4911.5355700842 -1.23E-08 *** SCF run converged in 59 steps *** Electronic density on regular grids: -1631.9999999995 0.0000000005 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008328741746 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.89702316567809 Hartree energy: 1781.44303837307098 Exchange-correlation energy: -779.54859529245402 Electronic entropic energy: -0.23669709219856 Fermi energy: 0.08720681306430 Total energy: -4911.53557008422376 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.535572533484810 MD| *************************************************************************** MD| Step number 1129 MD| Time [fs] 2258.000000 MD| Conserved quantity [hartree] -0.491115212560E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 442.599205 599.416042 MD| Energy drift per atom [K] 0.347695012236E+03 0.270098907969E+03 MD| Potential energy [hartree] -0.491153557253E+04 -0.491156488763E+04 MD| Kinetic energy [hartree] 0.383446938099E+00 0.375405385923E+00 MD| Temperature [K] 1021.795965 1000.367119 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 932 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 7.5 0.01776310 -4911.5370885009 -4.91E+03 2 Broy./Diag. 0.40E+00 10.3 0.03162191 -4911.5110822368 2.60E-02 3 Broy./Diag. 0.40E+00 7.3 0.04139992 -4911.5251514464 -1.41E-02 4 Broy./Diag. 0.40E+00 7.0 0.01981707 -4911.5079395696 1.72E-02 5 Broy./Diag. 0.40E+00 7.3 0.01383598 -4911.5445623440 -3.66E-02 6 Broy./Diag. 0.40E+00 7.5 0.01140238 -4911.5131796238 3.14E-02 7 Broy./Diag. 0.40E+00 7.0 0.00366659 -4911.5411025920 -2.79E-02 8 Broy./Diag. 0.40E+00 8.3 0.00226073 -4911.5374298447 3.67E-03 9 Broy./Diag. 0.40E+00 8.9 0.00060007 -4911.5390608117 -1.63E-03 10 Broy./Diag. 0.40E+00 7.9 0.00046852 -4911.5362817155 2.78E-03 11 Broy./Diag. 0.40E+00 10.9 0.00022316 -4911.5382529368 -1.97E-03 12 Broy./Diag. 0.40E+00 7.2 0.00029884 -4911.5390645787 -8.12E-04 13 Broy./Diag. 0.40E+00 7.3 0.00033972 -4911.5378244376 1.24E-03 14 Broy./Diag. 0.40E+00 7.0 0.00024522 -4911.5386075170 -7.83E-04 15 Broy./Diag. 0.40E+00 7.3 0.00010803 -4911.5385143122 9.32E-05 16 Broy./Diag. 0.40E+00 7.1 0.00010557 -4911.5387603745 -2.46E-04 17 Broy./Diag. 0.40E+00 7.1 0.00006871 -4911.5386085815 1.52E-04 18 Broy./Diag. 0.40E+00 7.5 0.00004903 -4911.5389459979 -3.37E-04 19 Broy./Diag. 0.40E+00 6.7 0.00003169 -4911.5389193291 2.67E-05 20 Broy./Diag. 0.40E+00 7.8 0.00004651 -4911.5387871166 1.32E-04 21 Broy./Diag. 0.40E+00 7.3 0.00004762 -4911.5389880608 -2.01E-04 22 Broy./Diag. 0.40E+00 7.3 0.00002837 -4911.5389293984 5.87E-05 23 Broy./Diag. 0.40E+00 7.1 0.00001717 -4911.5389749846 -4.56E-05 24 Broy./Diag. 0.40E+00 7.0 0.00001287 -4911.5389321472 4.28E-05 25 Broy./Diag. 0.40E+00 6.8 0.00000960 -4911.5389906599 -5.85E-05 26 Broy./Diag. 0.40E+00 7.3 0.00000938 -4911.5389942921 -3.63E-06 27 Broy./Diag. 0.40E+00 7.5 0.00001831 -4911.5389430064 5.13E-05 28 Broy./Diag. 0.40E+00 7.1 0.00001525 -4911.5389904194 -4.74E-05 29 Broy./Diag. 0.40E+00 7.7 0.00000790 -4911.5389807353 9.68E-06 30 Broy./Diag. 0.40E+00 7.0 0.00000819 -4911.5390040869 -2.34E-05 31 Broy./Diag. 0.40E+00 7.1 0.00000483 -4911.5389730984 3.10E-05 32 Broy./Diag. 0.40E+00 7.2 0.00000425 -4911.5389771689 -4.07E-06 33 Broy./Diag. 0.40E+00 7.3 0.00000780 -4911.5390015296 -2.44E-05 34 Broy./Diag. 0.40E+00 7.3 0.00000793 -4911.5389781469 2.34E-05 35 Broy./Diag. 0.40E+00 7.3 0.00000355 -4911.5389851587 -7.01E-06 36 Broy./Diag. 0.40E+00 8.1 0.00000372 -4911.5389772635 7.90E-06 37 Broy./Diag. 0.40E+00 7.1 0.00000284 -4911.5389914959 -1.42E-05 38 Broy./Diag. 0.40E+00 6.9 0.00000233 -4911.5389886026 2.89E-06 39 Broy./Diag. 0.40E+00 7.2 0.00000357 -4911.5389768654 1.17E-05 40 Broy./Diag. 0.40E+00 7.7 0.00000449 -4911.5389880073 -1.11E-05 41 Broy./Diag. 0.40E+00 7.7 0.00000243 -4911.5389832795 4.73E-06 42 Broy./Diag. 0.40E+00 7.3 0.00000174 -4911.5389870610 -3.78E-06 43 Broy./Diag. 0.40E+00 7.5 0.00000134 -4911.5389804246 6.64E-06 44 Broy./Diag. 0.40E+00 7.3 0.00000105 -4911.5389818811 -1.46E-06 45 Broy./Diag. 0.40E+00 7.1 0.00000144 -4911.5389861614 -4.28E-06 46 Broy./Diag. 0.40E+00 7.1 0.00000196 -4911.5389813694 4.79E-06 47 Broy./Diag. 0.40E+00 7.1 0.00000129 -4911.5389835911 -2.22E-06 48 Broy./Diag. 0.40E+00 7.2 0.00000093 -4911.5389815413 2.05E-06 *** SCF run converged in 48 steps *** Electronic density on regular grids: -1631.9999999995 0.0000000005 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008322739536 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.86783164417193 Hartree energy: 1781.45772606996843 Exchange-correlation energy: -779.53765912513506 Electronic entropic energy: -0.23654086778264 Fermi energy: 0.08719603836875 Total energy: -4911.53898154132639 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.538981875023637 MD| *************************************************************************** MD| Step number 1130 MD| Time [fs] 2260.000000 MD| Conserved quantity [hartree] -0.491116071187E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 367.435267 599.210749 MD| Energy drift per atom [K] 0.329857320770E+03 0.270151791520E+03 MD| Potential energy [hartree] -0.491153898188E+04 -0.491156486470E+04 MD| Kinetic energy [hartree] 0.378270001034E+00 0.375407920981E+00 MD| Temperature [K] 1008.000645 1000.373874 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 932 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.01959811 -4911.5404319833 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.03822503 -4911.5082331307 3.22E-02 3 Broy./Diag. 0.40E+00 6.8 0.04500951 -4911.5588827975 -5.06E-02 4 Broy./Diag. 0.40E+00 7.1 0.02245492 -4911.4720872549 8.68E-02 5 Broy./Diag. 0.40E+00 6.8 0.01935734 -4911.5660254451 -9.39E-02 6 Broy./Diag. 0.40E+00 7.0 0.01079373 -4911.5175721110 4.85E-02 7 Broy./Diag. 0.40E+00 7.1 0.00300273 -4911.5379037599 -2.03E-02 8 Broy./Diag. 0.40E+00 6.7 0.00166217 -4911.5490429073 -1.11E-02 9 Broy./Diag. 0.40E+00 7.6 0.00044711 -4911.5421574569 6.89E-03 10 Broy./Diag. 0.40E+00 7.3 0.00042929 -4911.5397628068 2.39E-03 11 Broy./Diag. 0.40E+00 7.3 0.00022399 -4911.5419896632 -2.23E-03 12 Broy./Diag. 0.40E+00 7.8 0.00017154 -4911.5425150489 -5.25E-04 13 Broy./Diag. 0.40E+00 7.1 0.00022744 -4911.5412200832 1.29E-03 14 Broy./Diag. 0.40E+00 7.1 0.00024656 -4911.5426682313 -1.45E-03 15 Broy./Diag. 0.40E+00 7.3 0.00013740 -4911.5419698850 6.98E-04 16 Broy./Diag. 0.40E+00 7.1 0.00008278 -4911.5419811812 -1.13E-05 17 Broy./Diag. 0.40E+00 7.2 0.00004093 -4911.5424494844 -4.68E-04 18 Broy./Diag. 0.40E+00 7.5 0.00004727 -4911.5424736533 -2.42E-05 19 Broy./Diag. 0.40E+00 6.6 0.00003533 -4911.5422976943 1.76E-04 20 Broy./Diag. 0.40E+00 7.1 0.00003914 -4911.5425841589 -2.86E-04 21 Broy./Diag. 0.40E+00 7.1 0.00002918 -4911.5424530499 1.31E-04 22 Broy./Diag. 0.40E+00 7.3 0.00001512 -4911.5424997119 -4.67E-05 23 Broy./Diag. 0.40E+00 7.5 0.00000871 -4911.5425312818 -3.16E-05 24 Broy./Diag. 0.40E+00 7.3 0.00000663 -4911.5425482116 -1.69E-05 25 Broy./Diag. 0.40E+00 7.4 0.00000610 -4911.5425183296 2.99E-05 26 Broy./Diag. 0.40E+00 7.1 0.00000961 -4911.5425820511 -6.37E-05 27 Broy./Diag. 0.40E+00 7.1 0.00000842 -4911.5425402688 4.18E-05 28 Broy./Diag. 0.40E+00 7.5 0.00000505 -4911.5425526337 -1.24E-05 29 Broy./Diag. 0.40E+00 7.3 0.00000344 -4911.5425579007 -5.27E-06 30 Broy./Diag. 0.40E+00 7.7 0.00000295 -4911.5425607054 -2.80E-06 31 Broy./Diag. 0.40E+00 6.9 0.00000214 -4911.5425477381 1.30E-05 32 Broy./Diag. 0.40E+00 7.3 0.00000253 -4911.5425618825 -1.41E-05 33 Broy./Diag. 0.40E+00 7.1 0.00000356 -4911.5425515909 1.03E-05 34 Broy./Diag. 0.40E+00 7.2 0.00000306 -4911.5425531144 -1.52E-06 35 Broy./Diag. 0.40E+00 7.3 0.00000178 -4911.5425495080 3.61E-06 36 Broy./Diag. 0.40E+00 7.1 0.00000111 -4911.5425536650 -4.16E-06 37 Broy./Diag. 0.40E+00 7.3 0.00000089 -4911.5425447574 8.91E-06 *** SCF run converged in 37 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008313930930 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.84014237870906 Hartree energy: 1781.47129220053921 Exchange-correlation energy: -779.52722795549903 Electronic entropic energy: -0.23641204697802 Fermi energy: 0.08718355649649 Total energy: -4911.54254475736070 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.542541713648461 MD| *************************************************************************** MD| Step number 1131 MD| Time [fs] 2262.000000 MD| Conserved quantity [hartree] -0.491114662563E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 274.854672 598.923962 MD| Energy drift per atom [K] 0.359120990018E+03 0.270230455710E+03 MD| Potential energy [hartree] -0.491154254171E+04 -0.491156484496E+04 MD| Kinetic energy [hartree] 0.395916080449E+00 0.375426053748E+00 MD| Temperature [K] 1055.023299 1000.422194 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02141699 -4911.5432502060 -4.91E+03 2 Broy./Diag. 0.40E+00 7.7 0.03739967 -4911.5160541476 2.72E-02 3 Broy./Diag. 0.40E+00 7.1 0.04210973 -4911.5587307995 -4.27E-02 4 Broy./Diag. 0.40E+00 6.9 0.02354868 -4911.4716697829 8.71E-02 5 Broy./Diag. 0.40E+00 6.9 0.01949599 -4911.5702738812 -9.86E-02 6 Broy./Diag. 0.40E+00 7.1 0.01079255 -4911.5220803084 4.82E-02 7 Broy./Diag. 0.40E+00 8.0 0.00369545 -4911.5398145410 -1.77E-02 8 Broy./Diag. 0.40E+00 7.5 0.00224045 -4911.5504853031 -1.07E-02 9 Broy./Diag. 0.40E+00 6.8 0.00075529 -4911.5455681510 4.92E-03 10 Broy./Diag. 0.40E+00 6.9 0.00055019 -4911.5418290553 3.74E-03 11 Broy./Diag. 0.40E+00 7.4 0.00041365 -4911.5435993218 -1.77E-03 12 Broy./Diag. 0.40E+00 7.3 0.00056298 -4911.5459387109 -2.34E-03 13 Broy./Diag. 0.40E+00 7.4 0.00036266 -4911.5441232128 1.82E-03 14 Broy./Diag. 0.40E+00 7.3 0.00011974 -4911.5444133848 -2.90E-04 15 Broy./Diag. 0.40E+00 7.9 0.00015748 -4911.5450991615 -6.86E-04 16 Broy./Diag. 0.40E+00 6.8 0.00011747 -4911.5448709635 2.28E-04 17 Broy./Diag. 0.40E+00 7.1 0.00008946 -4911.5447644177 1.07E-04 18 Broy./Diag. 0.40E+00 7.0 0.00011020 -4911.5450408815 -2.76E-04 19 Broy./Diag. 0.40E+00 6.8 0.00013120 -4911.5456003236 -5.59E-04 20 Broy./Diag. 0.40E+00 7.5 0.00008046 -4911.5451809603 4.19E-04 21 Broy./Diag. 0.40E+00 7.5 0.00005150 -4911.5450816259 9.93E-05 22 Broy./Diag. 0.40E+00 7.7 0.00004532 -4911.5453457013 -2.64E-04 23 Broy./Diag. 0.40E+00 7.2 0.00003294 -4911.5453913702 -4.57E-05 24 Broy./Diag. 0.40E+00 7.4 0.00002972 -4911.5453012683 9.01E-05 25 Broy./Diag. 0.40E+00 7.1 0.00004034 -4911.5451767673 1.25E-04 26 Broy./Diag. 0.40E+00 7.1 0.00002652 -4911.5453693556 -1.93E-04 27 Broy./Diag. 0.40E+00 7.3 0.00001406 -4911.5453779068 -8.55E-06 28 Broy./Diag. 0.40E+00 7.3 0.00001364 -4911.5453116290 6.63E-05 29 Broy./Diag. 0.40E+00 7.9 0.00001091 -4911.5453090874 2.54E-06 30 Broy./Diag. 0.40E+00 7.3 0.00000748 -4911.5453483854 -3.93E-05 31 Broy./Diag. 0.40E+00 7.1 0.00001557 -4911.5453796802 -3.13E-05 32 Broy./Diag. 0.40E+00 8.1 0.00001313 -4911.5453043744 7.53E-05 33 Broy./Diag. 0.40E+00 6.9 0.00000625 -4911.5453239168 -1.95E-05 34 Broy./Diag. 0.40E+00 7.2 0.00000614 -4911.5453603910 -3.65E-05 35 Broy./Diag. 0.40E+00 7.3 0.00000448 -4911.5453610955 -7.05E-07 36 Broy./Diag. 0.40E+00 6.9 0.00000388 -4911.5453458697 1.52E-05 37 Broy./Diag. 0.40E+00 7.3 0.00000567 -4911.5453381869 7.68E-06 38 Broy./Diag. 0.40E+00 7.1 0.00000561 -4911.5453717271 -3.35E-05 39 Broy./Diag. 0.40E+00 7.2 0.00000295 -4911.5453626397 9.09E-06 40 Broy./Diag. 0.40E+00 7.1 0.00000340 -4911.5453480817 1.46E-05 41 Broy./Diag. 0.40E+00 7.3 0.00000250 -4911.5453555112 -7.43E-06 42 Broy./Diag. 0.40E+00 7.1 0.00000255 -4911.5453663842 -1.09E-05 43 Broy./Diag. 0.40E+00 6.8 0.00000327 -4911.5453702088 -3.82E-06 44 Broy./Diag. 0.40E+00 7.1 0.00000326 -4911.5453530104 1.72E-05 45 Broy./Diag. 0.40E+00 7.7 0.00000160 -4911.5453619376 -8.93E-06 46 Broy./Diag. 0.40E+00 6.9 0.00000173 -4911.5453704089 -8.47E-06 47 Broy./Diag. 0.40E+00 7.9 0.00000123 -4911.5453675063 2.90E-06 48 Broy./Diag. 0.40E+00 7.5 0.00000146 -4911.5453641028 3.40E-06 49 Broy./Diag. 0.40E+00 6.8 0.00000152 -4911.5453635211 5.82E-07 50 Broy./Diag. 0.40E+00 7.1 0.00000189 -4911.5453737930 -1.03E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000117 -4911.5453687411 5.05E-06 52 Broy./Diag. 0.40E+00 7.3 0.00000117 -4911.5453655575 3.18E-06 53 Broy./Diag. 0.40E+00 7.3 0.00000078 -4911.5453688019 -3.24E-06 *** SCF run converged in 53 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008304574629 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.81340660209662 Hartree energy: 1781.48476245240113 Exchange-correlation energy: -779.51689366007963 Electronic entropic energy: -0.23630474124128 Fermi energy: 0.08716261716223 Total energy: -4911.54536880187607 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.545373658296739 MD| *************************************************************************** MD| Step number 1132 MD| Time [fs] 2264.000000 MD| Conserved quantity [hartree] -0.491115676430E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 392.648024 598.741740 MD| Energy drift per atom [K] 0.338058265395E+03 0.270290374269E+03 MD| Potential energy [hartree] -0.491154537366E+04 -0.491156482776E+04 MD| Kinetic energy [hartree] 0.388609357652E+00 0.375437699776E+00 MD| Temperature [K] 1035.552600 1000.453227 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02162551 -4911.5455454801 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.03079332 -4911.5034306527 4.21E-02 3 Broy./Diag. 0.40E+00 7.1 0.03725700 -4911.6074840087 -1.04E-01 4 Broy./Diag. 0.40E+00 6.9 0.03280872 -4911.4259467187 1.82E-01 5 Broy./Diag. 0.40E+00 7.1 0.01983413 -4911.5705696346 -1.45E-01 6 Broy./Diag. 0.40E+00 7.3 0.00958865 -4911.5355960981 3.50E-02 7 Broy./Diag. 0.40E+00 7.3 0.00395666 -4911.5402028158 -4.61E-03 8 Broy./Diag. 0.40E+00 7.5 0.00157415 -4911.5492861577 -9.08E-03 9 Broy./Diag. 0.40E+00 7.1 0.00108058 -4911.5488945412 3.92E-04 10 Broy./Diag. 0.40E+00 7.1 0.00069897 -4911.5442366248 4.66E-03 11 Broy./Diag. 0.40E+00 7.1 0.00073206 -4911.5434443604 7.92E-04 12 Broy./Diag. 0.40E+00 7.1 0.00060519 -4911.5476805862 -4.24E-03 13 Broy./Diag. 0.40E+00 7.7 0.00035552 -4911.5468785551 8.02E-04 14 Broy./Diag. 0.40E+00 7.3 0.00014280 -4911.5464035486 4.75E-04 15 Broy./Diag. 0.40E+00 7.2 0.00013360 -4911.5468986272 -4.95E-04 16 Broy./Diag. 0.40E+00 7.1 0.00015401 -4911.5472861800 -3.88E-04 17 Broy./Diag. 0.40E+00 7.1 0.00017790 -4911.5470370740 2.49E-04 18 Broy./Diag. 0.40E+00 7.3 0.00019592 -4911.5465438547 4.93E-04 19 Broy./Diag. 0.40E+00 7.3 0.00015444 -4911.5476346098 -1.09E-03 20 Broy./Diag. 0.40E+00 7.1 0.00007508 -4911.5477324671 -9.79E-05 21 Broy./Diag. 0.40E+00 6.9 0.00005072 -4911.5473959611 3.37E-04 22 Broy./Diag. 0.40E+00 7.1 0.00006557 -4911.5473452224 5.07E-05 23 Broy./Diag. 0.40E+00 6.9 0.00003930 -4911.5475584353 -2.13E-04 24 Broy./Diag. 0.40E+00 7.1 0.00005963 -4911.5476848050 -1.26E-04 25 Broy./Diag. 0.40E+00 6.9 0.00004608 -4911.5473657818 3.19E-04 26 Broy./Diag. 0.40E+00 7.1 0.00002183 -4911.5474626574 -9.69E-05 27 Broy./Diag. 0.40E+00 7.2 0.00001457 -4911.5475846959 -1.22E-04 28 Broy./Diag. 0.40E+00 7.3 0.00001715 -4911.5475910198 -6.32E-06 29 Broy./Diag. 0.40E+00 6.9 0.00001439 -4911.5475352740 5.57E-05 30 Broy./Diag. 0.40E+00 7.3 0.00002476 -4911.5475043345 3.09E-05 31 Broy./Diag. 0.40E+00 7.1 0.00002214 -4911.5476526491 -1.48E-04 32 Broy./Diag. 0.40E+00 7.5 0.00001239 -4911.5476005341 5.21E-05 33 Broy./Diag. 0.40E+00 7.1 0.00000888 -4911.5475445515 5.60E-05 34 Broy./Diag. 0.40E+00 7.3 0.00000848 -4911.5475711924 -2.66E-05 35 Broy./Diag. 0.40E+00 7.3 0.00000704 -4911.5476087301 -3.75E-05 36 Broy./Diag. 0.40E+00 7.9 0.00001058 -4911.5476227771 -1.40E-05 37 Broy./Diag. 0.40E+00 6.7 0.00001063 -4911.5475661864 5.66E-05 38 Broy./Diag. 0.40E+00 6.7 0.00000617 -4911.5476006250 -3.44E-05 39 Broy./Diag. 0.40E+00 7.3 0.00000497 -4911.5476287059 -2.81E-05 40 Broy./Diag. 0.40E+00 7.9 0.00000440 -4911.5476178616 1.08E-05 41 Broy./Diag. 0.40E+00 7.7 0.00000527 -4911.5476010310 1.68E-05 42 Broy./Diag. 0.40E+00 7.1 0.00000575 -4911.5476002394 7.92E-07 43 Broy./Diag. 0.40E+00 7.1 0.00000668 -4911.5476393692 -3.91E-05 44 Broy./Diag. 0.40E+00 7.9 0.00000412 -4911.5476187400 2.06E-05 45 Broy./Diag. 0.40E+00 7.1 0.00000301 -4911.5476122810 6.46E-06 46 Broy./Diag. 0.40E+00 7.3 0.00000231 -4911.5476208284 -8.55E-06 47 Broy./Diag. 0.40E+00 7.3 0.00000235 -4911.5476304417 -9.61E-06 48 Broy./Diag. 0.40E+00 7.2 0.00000282 -4911.5476308704 -4.29E-07 49 Broy./Diag. 0.40E+00 7.3 0.00000356 -4911.5476143526 1.65E-05 50 Broy./Diag. 0.40E+00 7.3 0.00000244 -4911.5476284392 -1.41E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000190 -4911.5476338368 -5.40E-06 52 Broy./Diag. 0.40E+00 7.3 0.00000152 -4911.5476298817 3.96E-06 53 Broy./Diag. 0.40E+00 7.1 0.00000153 -4911.5476265476 3.33E-06 54 Broy./Diag. 0.40E+00 7.1 0.00000138 -4911.5476278311 -1.28E-06 55 Broy./Diag. 0.40E+00 7.3 0.00000173 -4911.5476369195 -9.09E-06 56 Broy./Diag. 0.40E+00 6.9 0.00000133 -4911.5476310059 5.91E-06 57 Broy./Diag. 0.40E+00 7.5 0.00000098 -4911.5476300099 9.96E-07 *** SCF run converged in 57 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008294880909 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.78326368339231 Hartree energy: 1781.50104498931341 Exchange-correlation energy: -779.50538500581274 Electronic entropic energy: -0.23621412264758 Fermi energy: 0.08712699440273 Total energy: -4911.54763000985076 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.547637407784350 MD| *************************************************************************** MD| Step number 1133 MD| Time [fs] 2266.000000 MD| Conserved quantity [hartree] -0.491115128592E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 419.764053 598.583772 MD| Energy drift per atom [K] 0.349439403726E+03 0.270360232195E+03 MD| Potential energy [hartree] -0.491154763741E+04 -0.491156481259E+04 MD| Kinetic energy [hartree] 0.396351485590E+00 0.375456158546E+00 MD| Temperature [K] 1056.183551 1000.502416 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02353989 -4911.5472660549 -4.91E+03 2 Broy./Diag. 0.40E+00 8.2 0.06949479 -4911.4846065718 6.27E-02 3 Broy./Diag. 0.40E+00 7.3 0.07173655 -4911.6644425727 -1.80E-01 4 Broy./Diag. 0.40E+00 7.3 0.03099542 -4911.4186359517 2.46E-01 5 Broy./Diag. 0.40E+00 7.1 0.02128845 -4911.5731706545 -1.55E-01 6 Broy./Diag. 0.40E+00 7.3 0.01036368 -4911.5343857213 3.88E-02 7 Broy./Diag. 0.40E+00 7.2 0.00468472 -4911.5423383057 -7.95E-03 8 Broy./Diag. 0.40E+00 7.3 0.00148614 -4911.5495621835 -7.22E-03 9 Broy./Diag. 0.40E+00 7.3 0.00091132 -4911.5508662348 -1.30E-03 10 Broy./Diag. 0.40E+00 7.3 0.00083949 -4911.5480001160 2.87E-03 11 Broy./Diag. 0.40E+00 7.3 0.00076736 -4911.5441418774 3.86E-03 12 Broy./Diag. 0.40E+00 6.9 0.00064963 -4911.5491484944 -5.01E-03 13 Broy./Diag. 0.40E+00 7.3 0.00039964 -4911.5485560248 5.92E-04 14 Broy./Diag. 0.40E+00 7.1 0.00014698 -4911.5482097714 3.46E-04 15 Broy./Diag. 0.40E+00 7.1 0.00015034 -4911.5483088010 -9.90E-05 16 Broy./Diag. 0.40E+00 7.7 0.00011296 -4911.5488971444 -5.88E-04 17 Broy./Diag. 0.40E+00 7.5 0.00017105 -4911.5490741074 -1.77E-04 18 Broy./Diag. 0.40E+00 7.3 0.00019430 -4911.5480937511 9.80E-04 19 Broy./Diag. 0.40E+00 7.1 0.00017059 -4911.5491904868 -1.10E-03 20 Broy./Diag. 0.40E+00 6.9 0.00010607 -4911.5493638528 -1.73E-04 21 Broy./Diag. 0.40E+00 7.3 0.00005819 -4911.5491830178 1.81E-04 22 Broy./Diag. 0.40E+00 6.7 0.00004598 -4911.5489986998 1.84E-04 23 Broy./Diag. 0.40E+00 6.9 0.00004495 -4911.5490707103 -7.20E-05 24 Broy./Diag. 0.40E+00 7.3 0.00006229 -4911.5494066932 -3.36E-04 25 Broy./Diag. 0.40E+00 6.9 0.00005010 -4911.5490737946 3.33E-04 26 Broy./Diag. 0.40E+00 7.0 0.00002853 -4911.5491282822 -5.45E-05 27 Broy./Diag. 0.40E+00 7.5 0.00001560 -4911.5492147474 -8.65E-05 28 Broy./Diag. 0.40E+00 6.7 0.00001586 -4911.5492771483 -6.24E-05 29 Broy./Diag. 0.40E+00 7.4 0.00001996 -4911.5492459861 3.12E-05 30 Broy./Diag. 0.40E+00 7.3 0.00002871 -4911.5491378211 1.08E-04 31 Broy./Diag. 0.40E+00 7.3 0.00002802 -4911.5493186180 -1.81E-04 32 Broy./Diag. 0.40E+00 7.1 0.00001643 -4911.5492925205 2.61E-05 33 Broy./Diag. 0.40E+00 8.1 0.00001184 -4911.5492487010 4.38E-05 34 Broy./Diag. 0.40E+00 7.1 0.00000903 -4911.5492397866 8.91E-06 35 Broy./Diag. 0.40E+00 9.3 0.00000935 -4911.5492674189 -2.76E-05 36 Broy./Diag. 0.40E+00 7.7 0.00001237 -4911.5493197361 -5.23E-05 37 Broy./Diag. 0.40E+00 7.9 0.00001373 -4911.5492475125 7.22E-05 38 Broy./Diag. 0.40E+00 10.4 0.00000812 -4911.5492747153 -2.72E-05 39 Broy./Diag. 0.40E+00 7.3 0.00000774 -4911.5493016658 -2.70E-05 40 Broy./Diag. 0.40E+00 6.9 0.00000551 -4911.5493101590 -8.49E-06 41 Broy./Diag. 0.40E+00 6.8 0.00000649 -4911.5492959788 1.42E-05 42 Broy./Diag. 0.40E+00 7.1 0.00000627 -4911.5492669113 2.91E-05 43 Broy./Diag. 0.40E+00 7.1 0.00000827 -4911.5493215173 -5.46E-05 44 Broy./Diag. 0.40E+00 7.9 0.00000510 -4911.5493060674 1.54E-05 45 Broy./Diag. 0.40E+00 7.4 0.00000426 -4911.5492996352 6.43E-06 46 Broy./Diag. 0.40E+00 9.5 0.00000285 -4911.5492992956 3.40E-07 47 Broy./Diag. 0.40E+00 7.1 0.00000267 -4911.5493099023 -1.06E-05 48 Broy./Diag. 0.40E+00 8.6 0.00000316 -4911.5493222688 -1.24E-05 49 Broy./Diag. 0.40E+00 9.9 0.00000456 -4911.5492979327 2.43E-05 50 Broy./Diag. 0.40E+00 7.1 0.00000322 -4911.5493095455 -1.16E-05 51 Broy./Diag. 0.40E+00 7.1 0.00000252 -4911.5493167819 -7.24E-06 52 Broy./Diag. 0.40E+00 7.3 0.00000176 -4911.5493179368 -1.15E-06 53 Broy./Diag. 0.40E+00 7.8 0.00000152 -4911.5493136627 4.27E-06 54 Broy./Diag. 0.40E+00 7.4 0.00000161 -4911.5493085371 5.13E-06 55 Broy./Diag. 0.40E+00 9.8 0.00000233 -4911.5493228335 -1.43E-05 56 Broy./Diag. 0.40E+00 7.2 0.00000187 -4911.5493176034 5.23E-06 57 Broy./Diag. 0.40E+00 9.4 0.00000127 -4911.5493160262 1.58E-06 58 Broy./Diag. 0.40E+00 9.0 0.00000103 -4911.5493163757 -3.49E-07 59 Broy./Diag. 0.40E+00 7.7 0.00000073 -4911.5493200531 -3.68E-06 *** SCF run converged in 59 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008287527059 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.75383570430313 Hartree energy: 1781.51730835060766 Exchange-correlation energy: -779.49396700131069 Electronic entropic energy: -0.23615748953014 Fermi energy: 0.08708526492682 Total energy: -4911.54932005306546 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.549323894055306 MD| *************************************************************************** MD| Step number 1134 MD| Time [fs] 2268.000000 MD| Conserved quantity [hartree] -0.491115555039E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 455.262372 598.457386 MD| Energy drift per atom [K] 0.340580129274E+03 0.270422154503E+03 MD| Potential energy [hartree] -0.491154932389E+04 -0.491156479893E+04 MD| Kinetic energy [hartree] 0.393773507549E+00 0.375472311411E+00 MD| Temperature [K] 1049.313846 1000.545459 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02178114 -4911.5480177264 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.06372744 -4911.5013305503 4.67E-02 3 Broy./Diag. 0.40E+00 7.3 0.06794908 -4911.6340784623 -1.33E-01 4 Broy./Diag. 0.40E+00 6.7 0.02452125 -4911.4354120917 1.99E-01 5 Broy./Diag. 0.40E+00 7.1 0.01949967 -4911.5735601465 -1.38E-01 6 Broy./Diag. 0.40E+00 8.0 0.01156880 -4911.5300043857 4.36E-02 7 Broy./Diag. 0.40E+00 7.0 0.00440957 -4911.5438098484 -1.38E-02 8 Broy./Diag. 0.40E+00 6.9 0.00191596 -4911.5503061409 -6.50E-03 9 Broy./Diag. 0.40E+00 7.3 0.00116361 -4911.5522376748 -1.93E-03 10 Broy./Diag. 0.40E+00 6.8 0.00084409 -4911.5485933400 3.64E-03 11 Broy./Diag. 0.40E+00 6.9 0.00074468 -4911.5452018750 3.39E-03 12 Broy./Diag. 0.40E+00 6.9 0.00068575 -4911.5500819857 -4.88E-03 13 Broy./Diag. 0.40E+00 6.9 0.00041291 -4911.5491480940 9.34E-04 14 Broy./Diag. 0.40E+00 7.2 0.00015525 -4911.5490918898 5.62E-05 15 Broy./Diag. 0.40E+00 6.9 0.00017378 -4911.5490451431 4.67E-05 16 Broy./Diag. 0.40E+00 7.2 0.00016470 -4911.5496418241 -5.97E-04 17 Broy./Diag. 0.40E+00 7.3 0.00018760 -4911.5498293082 -1.87E-04 18 Broy./Diag. 0.40E+00 7.1 0.00023228 -4911.5486229033 1.21E-03 19 Broy./Diag. 0.40E+00 7.3 0.00018234 -4911.5497265882 -1.10E-03 20 Broy./Diag. 0.40E+00 7.2 0.00008183 -4911.5498274709 -1.01E-04 21 Broy./Diag. 0.40E+00 7.3 0.00006729 -4911.5499073179 -7.98E-05 22 Broy./Diag. 0.40E+00 7.1 0.00008390 -4911.5496563259 2.51E-04 23 Broy./Diag. 0.40E+00 7.2 0.00005408 -4911.5496062560 5.01E-05 24 Broy./Diag. 0.40E+00 6.7 0.00007746 -4911.5500652453 -4.59E-04 25 Broy./Diag. 0.40E+00 7.1 0.00006971 -4911.5497396302 3.26E-04 26 Broy./Diag. 0.40E+00 7.1 0.00003402 -4911.5497367873 2.84E-06 27 Broy./Diag. 0.40E+00 7.0 0.00002808 -4911.5498059206 -6.91E-05 28 Broy./Diag. 0.40E+00 7.1 0.00004113 -4911.5499392723 -1.33E-04 29 Broy./Diag. 0.40E+00 6.9 0.00003364 -4911.5499662568 -2.70E-05 30 Broy./Diag. 0.40E+00 7.1 0.00004396 -4911.5497635034 2.03E-04 31 Broy./Diag. 0.40E+00 6.7 0.00004024 -4911.5499582365 -1.95E-04 32 Broy./Diag. 0.40E+00 6.9 0.00002121 -4911.5499770651 -1.88E-05 33 Broy./Diag. 0.40E+00 6.9 0.00001414 -4911.5499586176 1.84E-05 34 Broy./Diag. 0.40E+00 7.2 0.00002071 -4911.5499064060 5.22E-05 35 Broy./Diag. 0.40E+00 7.1 0.00001795 -4911.5499153972 -8.99E-06 36 Broy./Diag. 0.40E+00 7.1 0.00002357 -4911.5500225971 -1.07E-04 37 Broy./Diag. 0.40E+00 7.1 0.00002303 -4911.5499250925 9.75E-05 38 Broy./Diag. 0.40E+00 7.1 0.00001270 -4911.5499544539 -2.94E-05 39 Broy./Diag. 0.40E+00 6.9 0.00000860 -4911.5499618057 -7.35E-06 40 Broy./Diag. 0.40E+00 7.1 0.00001062 -4911.5500059381 -4.41E-05 41 Broy./Diag. 0.40E+00 6.9 0.00001147 -4911.5500023727 3.57E-06 42 Broy./Diag. 0.40E+00 7.2 0.00001049 -4911.5499442666 5.81E-05 43 Broy./Diag. 0.40E+00 7.5 0.00001114 -4911.5500030995 -5.88E-05 44 Broy./Diag. 0.40E+00 6.9 0.00000634 -4911.5499973871 5.71E-06 45 Broy./Diag. 0.40E+00 7.3 0.00000421 -4911.5499994196 -2.03E-06 46 Broy./Diag. 0.40E+00 7.1 0.00000521 -4911.5499852561 1.42E-05 47 Broy./Diag. 0.40E+00 6.9 0.00000615 -4911.5499923340 -7.08E-06 48 Broy./Diag. 0.40E+00 7.3 0.00000579 -4911.5500228743 -3.05E-05 49 Broy./Diag. 0.40E+00 7.3 0.00000714 -4911.5499948871 2.80E-05 50 Broy./Diag. 0.40E+00 7.0 0.00000424 -4911.5500014197 -6.53E-06 51 Broy./Diag. 0.40E+00 7.3 0.00000258 -4911.5500030585 -1.64E-06 52 Broy./Diag. 0.40E+00 7.1 0.00000262 -4911.5500158561 -1.28E-05 53 Broy./Diag. 0.40E+00 7.2 0.00000354 -4911.5500131790 2.68E-06 54 Broy./Diag. 0.40E+00 7.4 0.00000244 -4911.5499986332 1.45E-05 55 Broy./Diag. 0.40E+00 6.7 0.00000394 -4911.5500166927 -1.81E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000276 -4911.5500138177 2.87E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000156 -4911.5500167549 -2.94E-06 58 Broy./Diag. 0.40E+00 7.1 0.00000159 -4911.5500091197 7.64E-06 59 Broy./Diag. 0.40E+00 7.3 0.00000192 -4911.5500129488 -3.83E-06 60 Broy./Diag. 0.40E+00 7.2 0.00000142 -4911.5500218425 -8.89E-06 61 Broy./Diag. 0.40E+00 7.3 0.00000213 -4911.5500128838 8.96E-06 62 Broy./Diag. 0.40E+00 7.3 0.00000156 -4911.5500155997 -2.72E-06 63 Broy./Diag. 0.40E+00 6.9 0.00000076 -4911.5500155874 1.24E-08 *** SCF run converged in 63 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008284695746 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.73183869076274 Hartree energy: 1781.52929018858640 Exchange-correlation energy: -779.48464416884258 Electronic entropic energy: -0.23616065212449 Fermi energy: 0.08705148500342 Total energy: -4911.55001558735148 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.550022405976051 MD| *************************************************************************** MD| Step number 1135 MD| Time [fs] 2270.000000 MD| Conserved quantity [hartree] -0.491115853915E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 455.727794 598.331633 MD| Energy drift per atom [K] 0.334371070964E+03 0.270478497160E+03 MD| Potential energy [hartree] -0.491155002241E+04 -0.491156478591E+04 MD| Kinetic energy [hartree] 0.391483252418E+00 0.375486417967E+00 MD| Temperature [K] 1043.210854 1000.583050 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.3 0.01725683 -4911.5473243415 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.04600795 -4911.5231442380 2.42E-02 3 Broy./Diag. 0.40E+00 6.7 0.05307407 -4911.5802319050 -5.71E-02 4 Broy./Diag. 0.40E+00 7.2 0.02279014 -4911.4717766602 1.08E-01 5 Broy./Diag. 0.40E+00 7.4 0.01496940 -4911.5658050597 -9.40E-02 6 Broy./Diag. 0.40E+00 7.5 0.01229483 -4911.5238476097 4.20E-02 7 Broy./Diag. 0.40E+00 7.3 0.00498141 -4911.5472664077 -2.34E-02 8 Broy./Diag. 0.40E+00 7.1 0.00248738 -4911.5488231241 -1.56E-03 9 Broy./Diag. 0.40E+00 6.7 0.00131381 -4911.5524016049 -3.58E-03 10 Broy./Diag. 0.40E+00 7.5 0.00081475 -4911.5471629178 5.24E-03 11 Broy./Diag. 0.40E+00 6.9 0.00059611 -4911.5457279067 1.44E-03 12 Broy./Diag. 0.40E+00 7.2 0.00065518 -4911.5497605676 -4.03E-03 13 Broy./Diag. 0.40E+00 6.8 0.00044197 -4911.5483795497 1.38E-03 14 Broy./Diag. 0.40E+00 7.1 0.00019489 -4911.5486711060 -2.92E-04 15 Broy./Diag. 0.40E+00 6.9 0.00022005 -4911.5484921589 1.79E-04 16 Broy./Diag. 0.40E+00 7.7 0.00015331 -4911.5492033661 -7.11E-04 17 Broy./Diag. 0.40E+00 6.7 0.00015053 -4911.5491338865 6.95E-05 18 Broy./Diag. 0.40E+00 7.7 0.00020257 -4911.5481872106 9.47E-04 19 Broy./Diag. 0.40E+00 7.1 0.00017782 -4911.5491337378 -9.47E-04 20 Broy./Diag. 0.40E+00 7.1 0.00009642 -4911.5490962651 3.75E-05 21 Broy./Diag. 0.40E+00 7.3 0.00009859 -4911.5492509031 -1.55E-04 22 Broy./Diag. 0.40E+00 7.5 0.00007888 -4911.5489935887 2.57E-04 23 Broy./Diag. 0.40E+00 7.1 0.00004717 -4911.5490273918 -3.38E-05 24 Broy./Diag. 0.40E+00 6.8 0.00007604 -4911.5494108541 -3.83E-04 25 Broy./Diag. 0.40E+00 7.0 0.00008068 -4911.5490956751 3.15E-04 26 Broy./Diag. 0.40E+00 8.0 0.00004781 -4911.5491241614 -2.85E-05 27 Broy./Diag. 0.40E+00 7.3 0.00004676 -4911.5491521472 -2.80E-05 28 Broy./Diag. 0.40E+00 6.9 0.00004608 -4911.5493128966 -1.61E-04 29 Broy./Diag. 0.40E+00 6.7 0.00003019 -4911.5493092015 3.70E-06 30 Broy./Diag. 0.40E+00 6.8 0.00004058 -4911.5491379831 1.71E-04 31 Broy./Diag. 0.40E+00 7.3 0.00004362 -4911.5493275334 -1.90E-04 32 Broy./Diag. 0.40E+00 7.2 0.00002595 -4911.5493230785 4.45E-06 33 Broy./Diag. 0.40E+00 7.5 0.00002133 -4911.5493359725 -1.29E-05 34 Broy./Diag. 0.40E+00 6.6 0.00002592 -4911.5492594923 7.65E-05 35 Broy./Diag. 0.40E+00 6.8 0.00001665 -4911.5492821443 -2.27E-05 36 Broy./Diag. 0.40E+00 7.0 0.00002280 -4911.5493790475 -9.69E-05 37 Broy./Diag. 0.40E+00 7.1 0.00002473 -4911.5492845940 9.45E-05 38 Broy./Diag. 0.40E+00 7.0 0.00001571 -4911.5493204293 -3.58E-05 39 Broy./Diag. 0.40E+00 7.3 0.00001111 -4911.5493155211 4.91E-06 40 Broy./Diag. 0.40E+00 7.1 0.00001375 -4911.5493682045 -5.27E-05 41 Broy./Diag. 0.40E+00 7.2 0.00001006 -4911.5493600011 8.20E-06 42 Broy./Diag. 0.40E+00 7.3 0.00001017 -4911.5493113827 4.86E-05 43 Broy./Diag. 0.40E+00 7.2 0.00001188 -4911.5493627080 -5.13E-05 44 Broy./Diag. 0.40E+00 7.0 0.00000835 -4911.5493560381 6.67E-06 45 Broy./Diag. 0.40E+00 7.5 0.00000515 -4911.5493646013 -8.56E-06 46 Broy./Diag. 0.40E+00 6.8 0.00000783 -4911.5493441857 2.04E-05 47 Broy./Diag. 0.40E+00 7.3 0.00000609 -4911.5493543285 -1.01E-05 48 Broy./Diag. 0.40E+00 6.9 0.00000588 -4911.5493819978 -2.77E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000724 -4911.5493583858 2.36E-05 50 Broy./Diag. 0.40E+00 6.9 0.00000512 -4911.5493664023 -8.02E-06 51 Broy./Diag. 0.40E+00 7.5 0.00000258 -4911.5493613231 5.08E-06 52 Broy./Diag. 0.40E+00 7.3 0.00000400 -4911.5493778826 -1.66E-05 53 Broy./Diag. 0.40E+00 7.1 0.00000362 -4911.5493741577 3.72E-06 54 Broy./Diag. 0.40E+00 7.1 0.00000257 -4911.5493610344 1.31E-05 55 Broy./Diag. 0.40E+00 6.6 0.00000417 -4911.5493766315 -1.56E-05 56 Broy./Diag. 0.40E+00 7.3 0.00000327 -4911.5493737933 2.84E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000162 -4911.5493803837 -6.59E-06 58 Broy./Diag. 0.40E+00 7.3 0.00000251 -4911.5493706505 9.73E-06 59 Broy./Diag. 0.40E+00 6.9 0.00000204 -4911.5493742946 -3.64E-06 60 Broy./Diag. 0.40E+00 7.3 0.00000142 -4911.5493822837 -7.99E-06 61 Broy./Diag. 0.40E+00 7.3 0.00000222 -4911.5493756777 6.61E-06 62 Broy./Diag. 0.40E+00 7.1 0.00000179 -4911.5493779549 -2.28E-06 63 Broy./Diag. 0.40E+00 7.5 0.00000092 -4911.5493760111 1.94E-06 *** SCF run converged in 63 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999974 -0.0000000026 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008286742395 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.72006090410969 Hartree energy: 1781.53525468426551 Exchange-correlation energy: -779.47811747014384 Electronic entropic energy: -0.23623451293315 Fermi energy: 0.08702817591834 Total energy: -4911.54937601106212 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.549384460871806 MD| *************************************************************************** MD| Step number 1136 MD| Time [fs] 2272.000000 MD| Conserved quantity [hartree] -0.491118185313E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 457.934484 598.208044 MD| Energy drift per atom [K] 0.285937107198E+03 0.270492105092E+03 MD| Potential energy [hartree] -0.491154938446E+04 -0.491156477235E+04 MD| Kinetic energy [hartree] 0.367531331537E+00 0.375479415250E+00 MD| Temperature [K] 979.384614 1000.564389 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.01767656 -4911.5455899213 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.04791016 -4911.5363142049 9.28E-03 3 Broy./Diag. 0.40E+00 6.9 0.05545188 -4911.5412613222 -4.95E-03 4 Broy./Diag. 0.40E+00 6.8 0.02490566 -4911.5159387244 2.53E-02 5 Broy./Diag. 0.40E+00 7.2 0.01558210 -4911.5440541390 -2.81E-02 6 Broy./Diag. 0.40E+00 7.1 0.01283424 -4911.5612027367 -1.71E-02 7 Broy./Diag. 0.40E+00 6.9 0.00464470 -4911.5308966463 3.03E-02 8 Broy./Diag. 0.40E+00 6.8 0.00317037 -4911.5559301897 -2.50E-02 9 Broy./Diag. 0.40E+00 7.1 0.00147557 -4911.5499769374 5.95E-03 10 Broy./Diag. 0.40E+00 7.3 0.00089408 -4911.5457005198 4.28E-03 11 Broy./Diag. 0.40E+00 6.9 0.00073682 -4911.5455819306 1.19E-04 12 Broy./Diag. 0.40E+00 7.3 0.00066634 -4911.5468424840 -1.26E-03 13 Broy./Diag. 0.40E+00 7.1 0.00043179 -4911.5481675960 -1.33E-03 14 Broy./Diag. 0.40E+00 6.9 0.00025940 -4911.5464298054 1.74E-03 15 Broy./Diag. 0.40E+00 7.3 0.00021316 -4911.5471706099 -7.41E-04 16 Broy./Diag. 0.40E+00 6.9 0.00012529 -4911.5475133024 -3.43E-04 17 Broy./Diag. 0.40E+00 7.1 0.00015174 -4911.5473523992 1.61E-04 18 Broy./Diag. 0.40E+00 7.4 0.00021366 -4911.5470760549 2.76E-04 19 Broy./Diag. 0.40E+00 6.6 0.00016787 -4911.5468829149 1.93E-04 20 Broy./Diag. 0.40E+00 7.2 0.00010481 -4911.5475700232 -6.87E-04 21 Broy./Diag. 0.40E+00 7.3 0.00010755 -4911.5473012738 2.69E-04 22 Broy./Diag. 0.40E+00 7.1 0.00005869 -4911.5472888927 1.24E-05 23 Broy./Diag. 0.40E+00 7.3 0.00006330 -4911.5473785152 -8.96E-05 24 Broy./Diag. 0.40E+00 7.1 0.00007396 -4911.5475220965 -1.44E-04 25 Broy./Diag. 0.40E+00 7.0 0.00007998 -4911.5475719242 -4.98E-05 26 Broy./Diag. 0.40E+00 7.3 0.00003906 -4911.5472313501 3.41E-04 27 Broy./Diag. 0.40E+00 6.9 0.00005623 -4911.5474627230 -2.31E-04 28 Broy./Diag. 0.40E+00 7.2 0.00003792 -4911.5475116995 -4.90E-05 29 Broy./Diag. 0.40E+00 7.1 0.00002669 -4911.5475007026 1.10E-05 30 Broy./Diag. 0.40E+00 7.0 0.00003844 -4911.5474491990 5.15E-05 31 Broy./Diag. 0.40E+00 7.5 0.00003903 -4911.5474506238 -1.42E-06 32 Broy./Diag. 0.40E+00 6.9 0.00001940 -4911.5476113358 -1.61E-04 33 Broy./Diag. 0.40E+00 7.6 0.00002421 -4911.5475322083 7.91E-05 34 Broy./Diag. 0.40E+00 7.6 0.00002044 -4911.5475102029 2.20E-05 35 Broy./Diag. 0.40E+00 6.5 0.00001099 -4911.5475263016 -1.61E-05 36 Broy./Diag. 0.40E+00 7.3 0.00001891 -4911.5475748027 -4.85E-05 37 Broy./Diag. 0.40E+00 7.1 0.00002318 -4911.5475748168 -1.41E-08 38 Broy./Diag. 0.40E+00 7.5 0.00001370 -4911.5474919473 8.29E-05 39 Broy./Diag. 0.40E+00 6.9 0.00001352 -4911.5475613622 -6.94E-05 40 Broy./Diag. 0.40E+00 7.2 0.00001204 -4911.5475801364 -1.88E-05 41 Broy./Diag. 0.40E+00 6.9 0.00000563 -4911.5475786811 1.46E-06 42 Broy./Diag. 0.40E+00 6.9 0.00000988 -4911.5475577156 2.10E-05 43 Broy./Diag. 0.40E+00 7.5 0.00000981 -4911.5475565238 1.19E-06 44 Broy./Diag. 0.40E+00 7.1 0.00000689 -4911.5475974195 -4.09E-05 45 Broy./Diag. 0.40E+00 7.5 0.00000678 -4911.5475678070 2.96E-05 46 Broy./Diag. 0.40E+00 8.0 0.00000753 -4911.5475671094 6.98E-07 47 Broy./Diag. 0.40E+00 7.1 0.00000407 -4911.5475732286 -6.12E-06 48 Broy./Diag. 0.40E+00 7.3 0.00000547 -4911.5475904964 -1.73E-05 49 Broy./Diag. 0.40E+00 6.7 0.00000594 -4911.5475929169 -2.42E-06 50 Broy./Diag. 0.40E+00 7.5 0.00000379 -4911.5475715918 2.13E-05 51 Broy./Diag. 0.40E+00 7.5 0.00000289 -4911.5475867061 -1.51E-05 52 Broy./Diag. 0.40E+00 7.3 0.00000325 -4911.5475907659 -4.06E-06 53 Broy./Diag. 0.40E+00 7.7 0.00000215 -4911.5475897315 1.03E-06 54 Broy./Diag. 0.40E+00 7.4 0.00000294 -4911.5475829391 6.79E-06 55 Broy./Diag. 0.40E+00 7.3 0.00000338 -4911.5475842200 -1.28E-06 56 Broy./Diag. 0.40E+00 7.3 0.00000255 -4911.5475978804 -1.37E-05 57 Broy./Diag. 0.40E+00 7.2 0.00000196 -4911.5475901086 7.77E-06 58 Broy./Diag. 0.40E+00 7.3 0.00000221 -4911.5475889901 1.12E-06 59 Broy./Diag. 0.40E+00 7.1 0.00000130 -4911.5475904462 -1.46E-06 60 Broy./Diag. 0.40E+00 6.9 0.00000127 -4911.5475950470 -4.60E-06 61 Broy./Diag. 0.40E+00 7.5 0.00000177 -4911.5475953413 -2.94E-07 62 Broy./Diag. 0.40E+00 7.9 0.00000127 -4911.5475881575 7.18E-06 63 Broy./Diag. 0.40E+00 7.2 0.00000096 -4911.5475935057 -5.35E-06 *** SCF run converged in 63 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008292322137 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.71465232988339 Hartree energy: 1781.53736430330150 Exchange-correlation energy: -779.47291931203154 Electronic entropic energy: -0.23635124285029 Fermi energy: 0.08701279153856 Total energy: -4911.54759350571658 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.547597620819033 MD| *************************************************************************** MD| Step number 1137 MD| Time [fs] 2274.000000 MD| Conserved quantity [hartree] -0.491118866885E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 461.358921 598.087684 MD| Energy drift per atom [K] 0.271777682846E+03 0.270493235767E+03 MD| Potential energy [hartree] -0.491154759762E+04 -0.491156475725E+04 MD| Kinetic energy [hartree] 0.358928768577E+00 0.375464858832E+00 MD| Temperature [K] 956.460806 1000.525600 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.6 0.01932919 -4911.5435607623 -4.91E+03 2 Broy./Diag. 0.40E+00 7.5 0.04376074 -4911.5588221703 -1.53E-02 3 Broy./Diag. 0.40E+00 7.3 0.05212763 -4911.4802579728 7.86E-02 4 Broy./Diag. 0.40E+00 7.5 0.04248291 -4911.5782607878 -9.80E-02 5 Broy./Diag. 0.40E+00 7.3 0.01917163 -4911.5176800488 6.06E-02 6 Broy./Diag. 0.40E+00 7.5 0.00561150 -4911.5580343317 -4.04E-02 7 Broy./Diag. 0.40E+00 7.3 0.00479834 -4911.5307898850 2.72E-02 8 Broy./Diag. 0.40E+00 7.5 0.00310433 -4911.5523466681 -2.16E-02 9 Broy./Diag. 0.40E+00 6.9 0.00146326 -4911.5485009377 3.85E-03 10 Broy./Diag. 0.40E+00 6.7 0.00172192 -4911.5424688660 6.03E-03 11 Broy./Diag. 0.40E+00 6.9 0.00146679 -4911.5457770410 -3.31E-03 12 Broy./Diag. 0.40E+00 7.3 0.00050739 -4911.5443908538 1.39E-03 13 Broy./Diag. 0.40E+00 6.9 0.00027142 -4911.5460896436 -1.70E-03 14 Broy./Diag. 0.40E+00 7.0 0.00025917 -4911.5446108236 1.48E-03 15 Broy./Diag. 0.40E+00 7.1 0.00017606 -4911.5452747329 -6.64E-04 16 Broy./Diag. 0.40E+00 6.9 0.00017623 -4911.5457117079 -4.37E-04 17 Broy./Diag. 0.40E+00 6.9 0.00021108 -4911.5451602933 5.51E-04 18 Broy./Diag. 0.40E+00 7.3 0.00014327 -4911.5453389393 -1.79E-04 19 Broy./Diag. 0.40E+00 6.9 0.00009073 -4911.5450416753 2.97E-04 20 Broy./Diag. 0.40E+00 6.9 0.00009502 -4911.5455262316 -4.85E-04 21 Broy./Diag. 0.40E+00 7.1 0.00007869 -4911.5453009551 2.25E-04 22 Broy./Diag. 0.40E+00 7.2 0.00005591 -4911.5452517914 4.92E-05 23 Broy./Diag. 0.40E+00 7.1 0.00008431 -4911.5454646683 -2.13E-04 24 Broy./Diag. 0.40E+00 7.0 0.00005965 -4911.5453865194 7.81E-05 25 Broy./Diag. 0.40E+00 6.9 0.00003806 -4911.5454818020 -9.53E-05 26 Broy./Diag. 0.40E+00 7.7 0.00004094 -4911.5452730060 2.09E-04 27 Broy./Diag. 0.40E+00 7.0 0.00004216 -4911.5454344978 -1.61E-04 28 Broy./Diag. 0.40E+00 7.1 0.00002968 -4911.5454697776 -3.53E-05 29 Broy./Diag. 0.40E+00 8.0 0.00003990 -4911.5453664955 1.03E-04 30 Broy./Diag. 0.40E+00 7.3 0.00003074 -4911.5454260697 -5.96E-05 31 Broy./Diag. 0.40E+00 10.1 0.00001546 -4911.5453931725 3.29E-05 32 Broy./Diag. 0.40E+00 7.2 0.00001666 -4911.5454926306 -9.95E-05 33 Broy./Diag. 0.40E+00 9.8 0.00001919 -4911.5454303050 6.23E-05 34 Broy./Diag. 0.40E+00 8.8 0.00001442 -4911.5454191632 1.11E-05 35 Broy./Diag. 0.40E+00 7.1 0.00002132 -4911.5454776391 -5.85E-05 36 Broy./Diag. 0.40E+00 7.3 0.00001747 -4911.5454505709 2.71E-05 37 Broy./Diag. 0.40E+00 7.5 0.00000931 -4911.5454694434 -1.89E-05 38 Broy./Diag. 0.40E+00 7.1 0.00000967 -4911.5454182611 5.12E-05 39 Broy./Diag. 0.40E+00 7.2 0.00001021 -4911.5454676161 -4.94E-05 40 Broy./Diag. 0.40E+00 8.0 0.00000688 -4911.5454749540 -7.34E-06 41 Broy./Diag. 0.40E+00 6.8 0.00000948 -4911.5454514741 2.35E-05 42 Broy./Diag. 0.40E+00 9.9 0.00000919 -4911.5454668561 -1.54E-05 43 Broy./Diag. 0.40E+00 7.6 0.00000470 -4911.5454563041 1.06E-05 44 Broy./Diag. 0.40E+00 9.8 0.00000519 -4911.5454807794 -2.45E-05 45 Broy./Diag. 0.40E+00 8.6 0.00000572 -4911.5454579799 2.28E-05 46 Broy./Diag. 0.40E+00 6.4 0.00000438 -4911.5454592671 -1.29E-06 47 Broy./Diag. 0.40E+00 7.4 0.00000598 -4911.5454760980 -1.68E-05 48 Broy./Diag. 0.40E+00 7.9 0.00000520 -4911.5454674527 8.65E-06 49 Broy./Diag. 0.40E+00 7.9 0.00000268 -4911.5454746774 -7.22E-06 50 Broy./Diag. 0.40E+00 8.6 0.00000265 -4911.5454634662 1.12E-05 51 Broy./Diag. 0.40E+00 8.7 0.00000254 -4911.5454749828 -1.15E-05 52 Broy./Diag. 0.40E+00 7.7 0.00000203 -4911.5454754749 -4.92E-07 53 Broy./Diag. 0.40E+00 10.5 0.00000303 -4911.5454694927 5.98E-06 54 Broy./Diag. 0.40E+00 7.2 0.00000322 -4911.5454743208 -4.83E-06 55 Broy./Diag. 0.40E+00 7.1 0.00000180 -4911.5454707159 3.60E-06 56 Broy./Diag. 0.40E+00 7.0 0.00000169 -4911.5454781245 -7.41E-06 57 Broy./Diag. 0.40E+00 7.5 0.00000165 -4911.5454722935 5.83E-06 58 Broy./Diag. 0.40E+00 7.1 0.00000123 -4911.5454729100 -6.17E-07 59 Broy./Diag. 0.40E+00 7.1 0.00000156 -4911.5454766613 -3.75E-06 60 Broy./Diag. 0.40E+00 7.3 0.00000145 -4911.5454747392 1.92E-06 61 Broy./Diag. 0.40E+00 7.1 0.00000094 -4911.5454769166 -2.18E-06 *** SCF run converged in 61 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008299174805 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.71546056030820 Hartree energy: 1781.53561515873480 Exchange-correlation energy: -779.46972024614877 Electronic entropic energy: -0.23649284905720 Fermi energy: 0.08700959150690 Total energy: -4911.54547691659172 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.545477725656383 MD| *************************************************************************** MD| Step number 1138 MD| Time [fs] 2276.000000 MD| Conserved quantity [hartree] -0.491118026090E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 470.328047 597.975417 MD| Energy drift per atom [K] 0.289244916526E+03 0.270509713518E+03 MD| Potential energy [hartree] -0.491154547773E+04 -0.491156474031E+04 MD| Kinetic energy [hartree] 0.365216829964E+00 0.375455853534E+00 MD| Temperature [K] 973.217012 1000.501603 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.02284758 -4911.5405162803 -4.91E+03 2 Broy./Diag. 0.40E+00 7.5 0.05332296 -4911.5956126590 -5.51E-02 3 Broy./Diag. 0.40E+00 7.3 0.07660045 -4911.3881319725 2.07E-01 4 Broy./Diag. 0.40E+00 7.1 0.05273599 -4911.6318809807 -2.44E-01 5 Broy./Diag. 0.40E+00 7.1 0.01675804 -4911.5261855377 1.06E-01 6 Broy./Diag. 0.40E+00 7.0 0.00662147 -4911.5427282280 -1.65E-02 7 Broy./Diag. 0.40E+00 6.9 0.00390324 -4911.5304149975 1.23E-02 8 Broy./Diag. 0.40E+00 7.1 0.00212656 -4911.5545268446 -2.41E-02 9 Broy./Diag. 0.40E+00 6.9 0.00138917 -4911.5419990446 1.25E-02 10 Broy./Diag. 0.40E+00 6.9 0.00163614 -4911.5403360288 1.66E-03 11 Broy./Diag. 0.40E+00 7.4 0.00111334 -4911.5448997138 -4.56E-03 12 Broy./Diag. 0.40E+00 7.1 0.00033835 -4911.5426557984 2.24E-03 13 Broy./Diag. 0.40E+00 7.3 0.00028300 -4911.5426317553 2.40E-05 14 Broy./Diag. 0.40E+00 7.1 0.00015772 -4911.5420145354 6.17E-04 15 Broy./Diag. 0.40E+00 7.0 0.00016958 -4911.5431811558 -1.17E-03 16 Broy./Diag. 0.40E+00 8.3 0.00018579 -4911.5428227040 3.58E-04 17 Broy./Diag. 0.40E+00 7.5 0.00020591 -4911.5422180059 6.05E-04 18 Broy./Diag. 0.40E+00 7.3 0.00009826 -4911.5426670151 -4.49E-04 19 Broy./Diag. 0.40E+00 7.4 0.00008432 -4911.5426641325 2.88E-06 20 Broy./Diag. 0.40E+00 7.3 0.00005421 -4911.5427379410 -7.38E-05 21 Broy./Diag. 0.40E+00 7.2 0.00006391 -4911.5423304355 4.08E-04 22 Broy./Diag. 0.40E+00 7.3 0.00006008 -4911.5425696679 -2.39E-04 23 Broy./Diag. 0.40E+00 7.4 0.00007906 -4911.5427629656 -1.93E-04 24 Broy./Diag. 0.40E+00 7.1 0.00004301 -4911.5425614211 2.02E-04 25 Broy./Diag. 0.40E+00 7.3 0.00003390 -4911.5425508732 1.05E-05 26 Broy./Diag. 0.40E+00 6.8 0.00003344 -4911.5425239467 2.69E-05 27 Broy./Diag. 0.40E+00 7.3 0.00003546 -4911.5426982770 -1.74E-04 28 Broy./Diag. 0.40E+00 7.1 0.00003084 -4911.5425497572 1.49E-04 29 Broy./Diag. 0.40E+00 6.7 0.00004032 -4911.5424614641 8.83E-05 30 Broy./Diag. 0.40E+00 6.9 0.00002429 -4911.5425819629 -1.20E-04 31 Broy./Diag. 0.40E+00 7.3 0.00001697 -4911.5425831735 -1.21E-06 32 Broy./Diag. 0.40E+00 7.0 0.00001520 -4911.5425917261 -8.55E-06 33 Broy./Diag. 0.40E+00 6.9 0.00001686 -4911.5425191691 7.26E-05 34 Broy./Diag. 0.40E+00 7.5 0.00001450 -4911.5425913456 -7.22E-05 35 Broy./Diag. 0.40E+00 7.3 0.00002083 -4911.5426181546 -2.68E-05 36 Broy./Diag. 0.40E+00 7.3 0.00001403 -4911.5425485088 6.96E-05 37 Broy./Diag. 0.40E+00 6.9 0.00000944 -4911.5425531829 -4.67E-06 38 Broy./Diag. 0.40E+00 7.1 0.00000889 -4911.5425492964 3.89E-06 39 Broy./Diag. 0.40E+00 7.3 0.00000789 -4911.5425898278 -4.05E-05 40 Broy./Diag. 0.40E+00 6.9 0.00000661 -4911.5425532164 3.66E-05 41 Broy./Diag. 0.40E+00 7.1 0.00000980 -4911.5425449899 8.23E-06 42 Broy./Diag. 0.40E+00 7.3 0.00000779 -4911.5425773453 -3.24E-05 43 Broy./Diag. 0.40E+00 7.5 0.00000476 -4911.5425702007 7.14E-06 44 Broy./Diag. 0.40E+00 7.4 0.00000455 -4911.5425677962 2.40E-06 45 Broy./Diag. 0.40E+00 6.9 0.00000449 -4911.5425459830 2.18E-05 46 Broy./Diag. 0.40E+00 7.1 0.00000426 -4911.5425679083 -2.19E-05 47 Broy./Diag. 0.40E+00 6.7 0.00000590 -4911.5425711732 -3.26E-06 48 Broy./Diag. 0.40E+00 7.3 0.00000441 -4911.5425519917 1.92E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000244 -4911.5425585873 -6.60E-06 50 Broy./Diag. 0.40E+00 7.1 0.00000197 -4911.5425586674 -8.02E-08 51 Broy./Diag. 0.40E+00 7.1 0.00000203 -4911.5425681795 -9.51E-06 52 Broy./Diag. 0.40E+00 6.9 0.00000214 -4911.5425577890 1.04E-05 53 Broy./Diag. 0.40E+00 7.3 0.00000333 -4911.5425566704 1.12E-06 54 Broy./Diag. 0.40E+00 7.1 0.00000286 -4911.5425666881 -1.00E-05 55 Broy./Diag. 0.40E+00 6.7 0.00000147 -4911.5425609483 5.74E-06 56 Broy./Diag. 0.40E+00 7.5 0.00000121 -4911.5425609762 -2.79E-08 57 Broy./Diag. 0.40E+00 7.3 0.00000125 -4911.5425563451 4.63E-06 58 Broy./Diag. 0.40E+00 7.1 0.00000115 -4911.5425619049 -5.56E-06 59 Broy./Diag. 0.40E+00 7.8 0.00000156 -4911.5425620190 -1.14E-07 60 Broy./Diag. 0.40E+00 7.5 0.00000138 -4911.5425574839 4.54E-06 61 Broy./Diag. 0.40E+00 7.3 0.00000086 -4911.5425604671 -2.98E-06 *** SCF run converged in 61 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008307806177 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.72795060914950 Hartree energy: 1781.52674692102437 Exchange-correlation energy: -779.47023304077834 Electronic entropic energy: -0.23668551799942 Fermi energy: 0.08702301793454 Total energy: -4911.54256046714181 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.542559177299154 MD| *************************************************************************** MD| Step number 1139 MD| Time [fs] 2278.000000 MD| Conserved quantity [hartree] -0.491117953998E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 446.777666 597.842671 MD| Energy drift per atom [K] 0.290742584213E+03 0.270527477232E+03 MD| Potential energy [hartree] -0.491154255918E+04 -0.491156472083E+04 MD| Kinetic energy [hartree] 0.363019192832E+00 0.375444934605E+00 MD| Temperature [K] 967.360825 1000.472507 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02356515 -4911.5363257531 -4.91E+03 2 Broy./Diag. 0.40E+00 7.7 0.07316198 -4911.6365235974 -1.00E-01 3 Broy./Diag. 0.40E+00 6.9 0.09348987 -4911.2679388839 3.69E-01 4 Broy./Diag. 0.40E+00 6.6 0.05576508 -4911.6495522118 -3.82E-01 5 Broy./Diag. 0.40E+00 6.8 0.01615297 -4911.5398023340 1.10E-01 6 Broy./Diag. 0.40E+00 6.7 0.00578808 -4911.5267763526 1.30E-02 7 Broy./Diag. 0.40E+00 7.0 0.00418741 -4911.5278940519 -1.12E-03 8 Broy./Diag. 0.40E+00 7.3 0.00248437 -4911.5523035934 -2.44E-02 9 Broy./Diag. 0.40E+00 7.1 0.00151853 -4911.5364687255 1.58E-02 10 Broy./Diag. 0.40E+00 6.9 0.00180251 -4911.5363097518 1.59E-04 11 Broy./Diag. 0.40E+00 7.2 0.00114939 -4911.5414868958 -5.18E-03 12 Broy./Diag. 0.40E+00 7.3 0.00045195 -4911.5392151018 2.27E-03 13 Broy./Diag. 0.40E+00 7.6 0.00025282 -4911.5379629044 1.25E-03 14 Broy./Diag. 0.40E+00 7.3 0.00018542 -4911.5378512960 1.12E-04 15 Broy./Diag. 0.40E+00 7.3 0.00018297 -4911.5392823789 -1.43E-03 16 Broy./Diag. 0.40E+00 7.3 0.00019480 -4911.5387096502 5.73E-04 17 Broy./Diag. 0.40E+00 7.2 0.00021652 -4911.5380945450 6.15E-04 18 Broy./Diag. 0.40E+00 7.1 0.00010376 -4911.5385819735 -4.87E-04 19 Broy./Diag. 0.40E+00 7.1 0.00009141 -4911.5387992283 -2.17E-04 20 Broy./Diag. 0.40E+00 7.1 0.00006777 -4911.5386310594 1.68E-04 21 Broy./Diag. 0.40E+00 8.0 0.00006827 -4911.5381835308 4.48E-04 22 Broy./Diag. 0.40E+00 6.8 0.00006196 -4911.5385214643 -3.38E-04 23 Broy./Diag. 0.40E+00 7.2 0.00007380 -4911.5387112312 -1.90E-04 24 Broy./Diag. 0.40E+00 6.8 0.00003513 -4911.5385001360 2.11E-04 25 Broy./Diag. 0.40E+00 7.0 0.00004175 -4911.5384374007 6.27E-05 26 Broy./Diag. 0.40E+00 7.4 0.00003726 -4911.5385150420 -7.76E-05 27 Broy./Diag. 0.40E+00 7.0 0.00003705 -4911.5386664428 -1.51E-04 28 Broy./Diag. 0.40E+00 7.2 0.00003201 -4911.5384625330 2.04E-04 29 Broy./Diag. 0.40E+00 7.3 0.00004206 -4911.5383845161 7.80E-05 30 Broy./Diag. 0.40E+00 7.3 0.00002118 -4911.5385177752 -1.33E-04 31 Broy./Diag. 0.40E+00 7.1 0.00001870 -4911.5385356969 -1.79E-05 32 Broy./Diag. 0.40E+00 7.3 0.00001445 -4911.5384994749 3.62E-05 33 Broy./Diag. 0.40E+00 6.8 0.00001694 -4911.5384535782 4.59E-05 34 Broy./Diag. 0.40E+00 7.1 0.00001415 -4911.5385424399 -8.89E-05 35 Broy./Diag. 0.40E+00 7.3 0.00002192 -4911.5385515851 -9.15E-06 36 Broy./Diag. 0.40E+00 7.1 0.00001346 -4911.5384750892 7.65E-05 37 Broy./Diag. 0.40E+00 7.1 0.00001111 -4911.5384772328 -2.14E-06 38 Broy./Diag. 0.40E+00 7.7 0.00000910 -4911.5384970380 -1.98E-05 39 Broy./Diag. 0.40E+00 7.3 0.00000783 -4911.5385194961 -2.25E-05 40 Broy./Diag. 0.40E+00 7.2 0.00000644 -4911.5384780519 4.14E-05 41 Broy./Diag. 0.40E+00 7.7 0.00000990 -4911.5384799136 -1.86E-06 42 Broy./Diag. 0.40E+00 6.7 0.00000713 -4911.5385127401 -3.28E-05 43 Broy./Diag. 0.40E+00 6.7 0.00000459 -4911.5385033989 9.34E-06 44 Broy./Diag. 0.40E+00 8.1 0.00000454 -4911.5384912695 1.21E-05 45 Broy./Diag. 0.40E+00 7.3 0.00000492 -4911.5384816003 9.67E-06 46 Broy./Diag. 0.40E+00 7.3 0.00000461 -4911.5385059206 -2.43E-05 47 Broy./Diag. 0.40E+00 6.5 0.00000621 -4911.5385000811 5.84E-06 48 Broy./Diag. 0.40E+00 6.9 0.00000446 -4911.5384798132 2.03E-05 49 Broy./Diag. 0.40E+00 6.9 0.00000233 -4911.5384884917 -8.68E-06 50 Broy./Diag. 0.40E+00 7.3 0.00000175 -4911.5384934837 -4.99E-06 51 Broy./Diag. 0.40E+00 7.0 0.00000191 -4911.5384958617 -2.38E-06 52 Broy./Diag. 0.40E+00 7.5 0.00000216 -4911.5384862148 9.65E-06 53 Broy./Diag. 0.40E+00 7.0 0.00000348 -4911.5384896823 -3.47E-06 54 Broy./Diag. 0.40E+00 6.9 0.00000301 -4911.5384996654 -9.98E-06 55 Broy./Diag. 0.40E+00 6.9 0.00000157 -4911.5384915203 8.15E-06 56 Broy./Diag. 0.40E+00 7.1 0.00000130 -4911.5384883815 3.14E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000130 -4911.5384877291 6.52E-07 58 Broy./Diag. 0.40E+00 7.1 0.00000115 -4911.5384933936 -5.66E-06 59 Broy./Diag. 0.40E+00 7.3 0.00000144 -4911.5384908681 2.53E-06 60 Broy./Diag. 0.40E+00 7.1 0.00000133 -4911.5384868849 3.98E-06 61 Broy./Diag. 0.40E+00 7.1 0.00000085 -4911.5384906745 -3.79E-06 *** SCF run converged in 61 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008319285361 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.75204309488799 Hartree energy: 1781.51107825332770 Exchange-correlation energy: -779.47431363411783 Electronic entropic energy: -0.23695907549026 Fermi energy: 0.08705257881132 Total energy: -4911.53849067449119 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.538488852457704 MD| *************************************************************************** MD| Step number 1140 MD| Time [fs] 2280.000000 MD| Conserved quantity [hartree] -0.491117914836E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 443.785868 597.707534 MD| Energy drift per atom [K] 0.291556176248E+03 0.270545923460E+03 MD| Potential energy [hartree] -0.491153848885E+04 -0.491156469782E+04 MD| Kinetic energy [hartree] 0.359340495343E+00 0.375430807904E+00 MD| Temperature [K] 957.557961 1000.434862 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.02705452 -4911.5315880921 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.10366347 -4911.6650861997 -1.33E-01 3 Broy./Diag. 0.40E+00 7.0 0.11016034 -4911.1693939379 4.96E-01 4 Broy./Diag. 0.40E+00 7.1 0.04801564 -4911.6207623653 -4.51E-01 5 Broy./Diag. 0.40E+00 7.3 0.01312490 -4911.5522359307 6.85E-02 6 Broy./Diag. 0.40E+00 7.1 0.00575232 -4911.5150668025 3.72E-02 7 Broy./Diag. 0.40E+00 7.3 0.00371501 -4911.5300344565 -1.50E-02 8 Broy./Diag. 0.40E+00 7.3 0.00223859 -4911.5474029190 -1.74E-02 9 Broy./Diag. 0.40E+00 6.9 0.00119553 -4911.5313047428 1.61E-02 10 Broy./Diag. 0.40E+00 7.5 0.00092893 -4911.5351234488 -3.82E-03 11 Broy./Diag. 0.40E+00 7.3 0.00067643 -4911.5354576297 -3.34E-04 12 Broy./Diag. 0.40E+00 7.0 0.00031301 -4911.5338935691 1.56E-03 13 Broy./Diag. 0.40E+00 7.1 0.00025664 -4911.5328557901 1.04E-03 14 Broy./Diag. 0.40E+00 7.3 0.00018397 -4911.5337902896 -9.34E-04 15 Broy./Diag. 0.40E+00 7.6 0.00013038 -4911.5348543209 -1.06E-03 16 Broy./Diag. 0.40E+00 6.7 0.00012664 -4911.5336414339 1.21E-03 17 Broy./Diag. 0.40E+00 7.3 0.00019624 -4911.5336336241 7.81E-06 18 Broy./Diag. 0.40E+00 7.1 0.00009089 -4911.5340426366 -4.09E-04 19 Broy./Diag. 0.40E+00 6.9 0.00009184 -4911.5340702971 -2.77E-05 20 Broy./Diag. 0.40E+00 7.1 0.00005079 -4911.5336853117 3.85E-04 21 Broy./Diag. 0.40E+00 7.5 0.00005694 -4911.5335387241 1.47E-04 22 Broy./Diag. 0.40E+00 7.1 0.00005039 -4911.5339968080 -4.58E-04 23 Broy./Diag. 0.40E+00 7.2 0.00006786 -4911.5338805140 1.16E-04 24 Broy./Diag. 0.40E+00 7.2 0.00004251 -4911.5337004909 1.80E-04 25 Broy./Diag. 0.40E+00 7.3 0.00004738 -4911.5337238005 -2.33E-05 26 Broy./Diag. 0.40E+00 7.5 0.00002791 -4911.5338871748 -1.63E-04 27 Broy./Diag. 0.40E+00 7.2 0.00003102 -4911.5338301629 5.70E-05 28 Broy./Diag. 0.40E+00 7.7 0.00002564 -4911.5336353007 1.95E-04 29 Broy./Diag. 0.40E+00 6.7 0.00003023 -4911.5337240513 -8.88E-05 30 Broy./Diag. 0.40E+00 7.1 0.00002096 -4911.5337948864 -7.08E-05 31 Broy./Diag. 0.40E+00 7.7 0.00001361 -4911.5337614198 3.35E-05 32 Broy./Diag. 0.40E+00 6.9 0.00001084 -4911.5337156123 4.58E-05 33 Broy./Diag. 0.40E+00 7.3 0.00001535 -4911.5337384239 -2.28E-05 34 Broy./Diag. 0.40E+00 7.8 0.00001312 -4911.5338070546 -6.86E-05 35 Broy./Diag. 0.40E+00 7.1 0.00001639 -4911.5337370137 7.00E-05 36 Broy./Diag. 0.40E+00 7.5 0.00001480 -4911.5337032110 3.38E-05 37 Broy./Diag. 0.40E+00 7.5 0.00000793 -4911.5337348868 -3.17E-05 38 Broy./Diag. 0.40E+00 6.9 0.00000630 -4911.5337522958 -1.74E-05 39 Broy./Diag. 0.40E+00 7.3 0.00000530 -4911.5337350201 1.73E-05 40 Broy./Diag. 0.40E+00 7.1 0.00000545 -4911.5337176989 1.73E-05 41 Broy./Diag. 0.40E+00 7.1 0.00000714 -4911.5337430910 -2.54E-05 42 Broy./Diag. 0.40E+00 8.1 0.00000750 -4911.5337503171 -7.23E-06 43 Broy./Diag. 0.40E+00 7.4 0.00000415 -4911.5337285418 2.18E-05 44 Broy./Diag. 0.40E+00 7.3 0.00000378 -4911.5337231823 5.36E-06 45 Broy./Diag. 0.40E+00 7.1 0.00000356 -4911.5337367201 -1.35E-05 46 Broy./Diag. 0.40E+00 7.3 0.00000325 -4911.5337398491 -3.13E-06 47 Broy./Diag. 0.40E+00 7.0 0.00000325 -4911.5337237342 1.61E-05 48 Broy./Diag. 0.40E+00 7.3 0.00000342 -4911.5337222698 1.46E-06 49 Broy./Diag. 0.40E+00 7.1 0.00000193 -4911.5337319934 -9.72E-06 50 Broy./Diag. 0.40E+00 6.9 0.00000117 -4911.5337324331 -4.40E-07 51 Broy./Diag. 0.40E+00 7.1 0.00000114 -4911.5337250612 7.37E-06 52 Broy./Diag. 0.40E+00 7.3 0.00000178 -4911.5337256532 -5.92E-07 53 Broy./Diag. 0.40E+00 7.3 0.00000200 -4911.5337340056 -8.35E-06 54 Broy./Diag. 0.40E+00 6.8 0.00000246 -4911.5337314196 2.59E-06 55 Broy./Diag. 0.40E+00 6.9 0.00000151 -4911.5337236345 7.79E-06 56 Broy./Diag. 0.40E+00 7.1 0.00000087 -4911.5337239228 -2.88E-07 *** SCF run converged in 56 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008333631661 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.78234090688102 Hartree energy: 1781.49207433516494 Exchange-correlation energy: -779.48053247894018 Electronic entropic energy: -0.23726753806030 Fermi energy: 0.08709013730186 Total energy: -4911.53372392284291 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.533725154776221 MD| *************************************************************************** MD| Step number 1141 MD| Time [fs] 2282.000000 MD| Conserved quantity [hartree] -0.491117938998E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 412.086899 597.544851 MD| Energy drift per atom [K] 0.291054221470E+03 0.270563897428E+03 MD| Potential energy [hartree] -0.491153372515E+04 -0.491156467068E+04 MD| Kinetic energy [hartree] 0.354335178752E+00 0.375412319184E+00 MD| Temperature [K] 944.219969 1000.385594 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02286841 -4911.5265717254 -4.91E+03 2 Broy./Diag. 0.40E+00 7.6 0.09086989 -4911.6441547513 -1.18E-01 3 Broy./Diag. 0.40E+00 6.8 0.09660040 -4911.2320324153 4.12E-01 4 Broy./Diag. 0.40E+00 7.7 0.04209363 -4911.6046828148 -3.73E-01 5 Broy./Diag. 0.40E+00 7.1 0.01227670 -4911.5431253931 6.16E-02 6 Broy./Diag. 0.40E+00 7.3 0.00479338 -4911.5179186198 2.52E-02 7 Broy./Diag. 0.40E+00 7.1 0.00344922 -4911.5232317771 -5.31E-03 8 Broy./Diag. 0.40E+00 7.0 0.00201834 -4911.5446886235 -2.15E-02 9 Broy./Diag. 0.40E+00 7.1 0.00068889 -4911.5273714597 1.73E-02 10 Broy./Diag. 0.40E+00 7.3 0.00068575 -4911.5306619068 -3.29E-03 11 Broy./Diag. 0.40E+00 7.1 0.00062272 -4911.5307703646 -1.08E-04 12 Broy./Diag. 0.40E+00 7.1 0.00026246 -4911.5290728622 1.70E-03 13 Broy./Diag. 0.40E+00 7.0 0.00023301 -4911.5284133152 6.60E-04 14 Broy./Diag. 0.40E+00 6.7 0.00016711 -4911.5291264469 -7.13E-04 15 Broy./Diag. 0.40E+00 7.3 0.00013060 -4911.5301424922 -1.02E-03 16 Broy./Diag. 0.40E+00 7.1 0.00007279 -4911.5287525568 1.39E-03 17 Broy./Diag. 0.40E+00 7.2 0.00014751 -4911.5288260688 -7.35E-05 18 Broy./Diag. 0.40E+00 7.1 0.00011983 -4911.5290674272 -2.41E-04 19 Broy./Diag. 0.40E+00 6.9 0.00008279 -4911.5288811406 1.86E-04 20 Broy./Diag. 0.40E+00 6.9 0.00004998 -4911.5285965606 2.85E-04 21 Broy./Diag. 0.40E+00 7.1 0.00005378 -4911.5286154094 -1.88E-05 22 Broy./Diag. 0.40E+00 7.3 0.00003899 -4911.5290471030 -4.32E-04 23 Broy./Diag. 0.40E+00 7.1 0.00003734 -4911.5286525905 3.95E-04 24 Broy./Diag. 0.40E+00 7.1 0.00004230 -4911.5285724738 8.01E-05 25 Broy./Diag. 0.40E+00 7.0 0.00002364 -4911.5286455040 -7.30E-05 26 Broy./Diag. 0.40E+00 7.1 0.00002027 -4911.5286969311 -5.14E-05 27 Broy./Diag. 0.40E+00 7.2 0.00001036 -4911.5286434832 5.34E-05 28 Broy./Diag. 0.40E+00 6.7 0.00001113 -4911.5285892231 5.43E-05 29 Broy./Diag. 0.40E+00 7.3 0.00001196 -4911.5286681670 -7.89E-05 30 Broy./Diag. 0.40E+00 6.9 0.00001573 -4911.5286727526 -4.59E-06 31 Broy./Diag. 0.40E+00 7.1 0.00000742 -4911.5286217398 5.10E-05 32 Broy./Diag. 0.40E+00 7.5 0.00000845 -4911.5286136110 8.13E-06 33 Broy./Diag. 0.40E+00 7.9 0.00000524 -4911.5286359187 -2.23E-05 34 Broy./Diag. 0.40E+00 7.1 0.00000451 -4911.5286359924 -7.38E-08 35 Broy./Diag. 0.40E+00 10.2 0.00000336 -4911.5286104733 2.55E-05 36 Broy./Diag. 0.40E+00 7.4 0.00000582 -4911.5286101143 3.59E-07 37 Broy./Diag. 0.40E+00 9.1 0.00000312 -4911.5286260881 -1.60E-05 38 Broy./Diag. 0.40E+00 9.0 0.00000214 -4911.5286207879 5.30E-06 39 Broy./Diag. 0.40E+00 7.1 0.00000183 -4911.5286118512 8.94E-06 40 Broy./Diag. 0.40E+00 6.9 0.00000241 -4911.5286140007 -2.15E-06 41 Broy./Diag. 0.40E+00 7.2 0.00000204 -4911.5286209862 -6.99E-06 42 Broy./Diag. 0.40E+00 6.9 0.00000371 -4911.5286147438 6.24E-06 43 Broy./Diag. 0.40E+00 7.5 0.00000275 -4911.5286047648 9.98E-06 44 Broy./Diag. 0.40E+00 7.4 0.00000165 -4911.5286094514 -4.69E-06 45 Broy./Diag. 0.40E+00 7.1 0.00000106 -4911.5286129171 -3.47E-06 46 Broy./Diag. 0.40E+00 9.9 0.00000075 -4911.5286093866 3.53E-06 *** SCF run converged in 46 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008349735838 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.81584652399306 Hartree energy: 1781.47117276978815 Exchange-correlation energy: -779.48771112316922 Electronic entropic energy: -0.23757853950081 Fermi energy: 0.08713282791182 Total energy: -4911.52860938659978 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.528604627473214 MD| *************************************************************************** MD| Step number 1142 MD| Time [fs] 2284.000000 MD| Conserved quantity [hartree] -0.491118318511E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 347.538583 597.325932 MD| Energy drift per atom [K] 0.283169971445E+03 0.270574936022E+03 MD| Potential energy [hartree] -0.491152860463E+04 -0.491156463910E+04 MD| Kinetic energy [hartree] 0.345419520929E+00 0.375386055788E+00 MD| Temperature [K] 920.461836 1000.315608 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 8.0 0.01743290 -4911.5214507878 -4.91E+03 2 Broy./Diag. 0.40E+00 8.9 0.07365394 -4911.6294622770 -1.08E-01 3 Broy./Diag. 0.40E+00 7.3 0.08133400 -4911.2716303617 3.58E-01 4 Broy./Diag. 0.40E+00 7.1 0.04032146 -4911.5957152732 -3.24E-01 5 Broy./Diag. 0.40E+00 8.6 0.01483520 -4911.5322398285 6.35E-02 6 Broy./Diag. 0.40E+00 7.4 0.00524220 -4911.5202588677 1.20E-02 7 Broy./Diag. 0.40E+00 8.5 0.00403155 -4911.5135478669 6.71E-03 8 Broy./Diag. 0.40E+00 9.1 0.00216148 -4911.5401866155 -2.66E-02 9 Broy./Diag. 0.40E+00 7.6 0.00148246 -4911.5253889677 1.48E-02 10 Broy./Diag. 0.40E+00 11.2 0.00151576 -4911.5208546892 4.53E-03 11 Broy./Diag. 0.40E+00 7.6 0.00114237 -4911.5269217505 -6.07E-03 12 Broy./Diag. 0.40E+00 7.1 0.00045153 -4911.5255246446 1.40E-03 13 Broy./Diag. 0.40E+00 7.3 0.00027402 -4911.5243612678 1.16E-03 14 Broy./Diag. 0.40E+00 7.1 0.00020480 -4911.5235716310 7.90E-04 15 Broy./Diag. 0.40E+00 7.1 0.00028149 -4911.5253227868 -1.75E-03 16 Broy./Diag. 0.40E+00 6.5 0.00021242 -4911.5250406622 2.82E-04 17 Broy./Diag. 0.40E+00 6.9 0.00028445 -4911.5234899027 1.55E-03 18 Broy./Diag. 0.40E+00 6.8 0.00016178 -4911.5238794861 -3.90E-04 19 Broy./Diag. 0.40E+00 7.6 0.00012879 -4911.5241987278 -3.19E-04 20 Broy./Diag. 0.40E+00 7.1 0.00010572 -4911.5242105137 -1.18E-05 21 Broy./Diag. 0.40E+00 6.9 0.00008956 -4911.5234494676 7.61E-04 22 Broy./Diag. 0.40E+00 7.1 0.00009404 -4911.5236087425 -1.59E-04 23 Broy./Diag. 0.40E+00 7.1 0.00012629 -4911.5242537726 -6.45E-04 24 Broy./Diag. 0.40E+00 7.3 0.00007006 -4911.5238271437 4.27E-04 25 Broy./Diag. 0.40E+00 7.1 0.00005729 -4911.5235721749 2.55E-04 26 Broy./Diag. 0.40E+00 7.3 0.00007417 -4911.5235889594 -1.68E-05 27 Broy./Diag. 0.40E+00 6.8 0.00005497 -4911.5239174245 -3.28E-04 28 Broy./Diag. 0.40E+00 7.2 0.00004727 -4911.5236670440 2.50E-04 29 Broy./Diag. 0.40E+00 7.5 0.00005734 -4911.5233953032 2.72E-04 30 Broy./Diag. 0.40E+00 7.1 0.00003310 -4911.5235671153 -1.72E-04 31 Broy./Diag. 0.40E+00 7.3 0.00001859 -4911.5236164985 -4.94E-05 32 Broy./Diag. 0.40E+00 7.5 0.00002125 -4911.5235762890 4.02E-05 33 Broy./Diag. 0.40E+00 7.0 0.00002389 -4911.5234755311 1.01E-04 34 Broy./Diag. 0.40E+00 6.9 0.00003272 -4911.5235743572 -9.88E-05 35 Broy./Diag. 0.40E+00 7.5 0.00003822 -4911.5236487057 -7.43E-05 36 Broy./Diag. 0.40E+00 7.6 0.00002711 -4911.5234702587 1.78E-04 37 Broy./Diag. 0.40E+00 7.4 0.00001504 -4911.5234437023 2.66E-05 38 Broy./Diag. 0.40E+00 7.1 0.00001463 -4911.5234675947 -2.39E-05 39 Broy./Diag. 0.40E+00 7.1 0.00000955 -4911.5235086089 -4.10E-05 40 Broy./Diag. 0.40E+00 7.2 0.00000793 -4911.5234643559 4.43E-05 41 Broy./Diag. 0.40E+00 7.5 0.00001265 -4911.5234460221 1.83E-05 42 Broy./Diag. 0.40E+00 7.3 0.00001348 -4911.5234979823 -5.20E-05 43 Broy./Diag. 0.40E+00 7.3 0.00000734 -4911.5234874932 1.05E-05 44 Broy./Diag. 0.40E+00 7.1 0.00000762 -4911.5234438779 4.36E-05 45 Broy./Diag. 0.40E+00 7.5 0.00000734 -4911.5234295290 1.43E-05 46 Broy./Diag. 0.40E+00 6.9 0.00000754 -4911.5234591030 -2.96E-05 47 Broy./Diag. 0.40E+00 7.5 0.00000577 -4911.5234615717 -2.47E-06 48 Broy./Diag. 0.40E+00 7.5 0.00000487 -4911.5234309895 3.06E-05 49 Broy./Diag. 0.40E+00 7.3 0.00000222 -4911.5234338491 -2.86E-06 50 Broy./Diag. 0.40E+00 7.1 0.00000217 -4911.5234436826 -9.83E-06 51 Broy./Diag. 0.40E+00 6.9 0.00000212 -4911.5234434449 2.38E-07 52 Broy./Diag. 0.40E+00 7.1 0.00000343 -4911.5234270516 1.64E-05 53 Broy./Diag. 0.40E+00 7.1 0.00000449 -4911.5234288502 -1.80E-06 54 Broy./Diag. 0.40E+00 7.3 0.00000500 -4911.5234482404 -1.94E-05 55 Broy./Diag. 0.40E+00 7.1 0.00000197 -4911.5234352903 1.30E-05 56 Broy./Diag. 0.40E+00 7.3 0.00000136 -4911.5234238931 1.14E-05 57 Broy./Diag. 0.40E+00 7.1 0.00000108 -4911.5234243013 -4.08E-07 58 Broy./Diag. 0.40E+00 7.1 0.00000124 -4911.5234298602 -5.56E-06 59 Broy./Diag. 0.40E+00 7.5 0.00000085 -4911.5234288413 1.02E-06 *** SCF run converged in 59 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008367646802 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.85312035609468 Hartree energy: 1781.44795486363455 Exchange-correlation energy: -779.49626918258878 Electronic entropic energy: -0.23789602386797 Fermi energy: 0.08718080537924 Total energy: -4911.52342884131849 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.523420906637512 MD| *************************************************************************** MD| Step number 1143 MD| Time [fs] 2286.000000 MD| Conserved quantity [hartree] -0.491117970285E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 444.887745 597.192565 MD| Energy drift per atom [K] 0.290404226647E+03 0.270592284483E+03 MD| Potential energy [hartree] -0.491152342091E+04 -0.491156460303E+04 MD| Kinetic energy [hartree] 0.343718051749E+00 0.375358349748E+00 MD| Temperature [K] 915.927821 1000.241778 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.3 0.01897209 -4911.5163161139 -4.91E+03 2 Broy./Diag. 0.40E+00 7.5 0.07886822 -4911.6450167882 -1.29E-01 3 Broy./Diag. 0.40E+00 7.1 0.08451057 -4911.2241527549 4.21E-01 4 Broy./Diag. 0.40E+00 6.7 0.03769290 -4911.6007824251 -3.77E-01 5 Broy./Diag. 0.40E+00 7.5 0.01297689 -4911.5393162732 6.15E-02 6 Broy./Diag. 0.40E+00 7.3 0.00472225 -4911.5085323340 3.08E-02 7 Broy./Diag. 0.40E+00 6.9 0.00412494 -4911.5120564093 -3.52E-03 8 Broy./Diag. 0.40E+00 7.3 0.00268972 -4911.5324271335 -2.04E-02 9 Broy./Diag. 0.40E+00 6.9 0.00142145 -4911.5208005064 1.16E-02 10 Broy./Diag. 0.40E+00 7.5 0.00162263 -4911.5150537997 5.75E-03 11 Broy./Diag. 0.40E+00 7.1 0.00116325 -4911.5218039606 -6.75E-03 12 Broy./Diag. 0.40E+00 7.3 0.00045105 -4911.5209672753 8.37E-04 13 Broy./Diag. 0.40E+00 7.0 0.00027272 -4911.5190142028 1.95E-03 14 Broy./Diag. 0.40E+00 6.7 0.00026305 -4911.5183947472 6.19E-04 15 Broy./Diag. 0.40E+00 7.2 0.00028634 -4911.5199902715 -1.60E-03 16 Broy./Diag. 0.40E+00 7.3 0.00025381 -4911.5200949342 -1.05E-04 17 Broy./Diag. 0.40E+00 7.3 0.00029154 -4911.5182839104 1.81E-03 18 Broy./Diag. 0.40E+00 7.5 0.00017611 -4911.5186050782 -3.21E-04 19 Broy./Diag. 0.40E+00 7.3 0.00013758 -4911.5192451960 -6.40E-04 20 Broy./Diag. 0.40E+00 7.5 0.00012145 -4911.5189833377 2.62E-04 21 Broy./Diag. 0.40E+00 6.9 0.00010076 -4911.5182786830 7.05E-04 22 Broy./Diag. 0.40E+00 7.2 0.00010837 -4911.5183246944 -4.60E-05 23 Broy./Diag. 0.40E+00 7.1 0.00013635 -4911.5190806508 -7.56E-04 24 Broy./Diag. 0.40E+00 6.9 0.00006644 -4911.5186694715 4.11E-04 25 Broy./Diag. 0.40E+00 7.0 0.00005692 -4911.5182984734 3.71E-04 26 Broy./Diag. 0.40E+00 7.2 0.00006953 -4911.5184138946 -1.15E-04 27 Broy./Diag. 0.40E+00 7.1 0.00006354 -4911.5186837518 -2.70E-04 28 Broy./Diag. 0.40E+00 7.1 0.00004374 -4911.5184683524 2.15E-04 29 Broy./Diag. 0.40E+00 6.7 0.00006165 -4911.5181479146 3.20E-04 30 Broy./Diag. 0.40E+00 7.0 0.00003177 -4911.5183145217 -1.67E-04 31 Broy./Diag. 0.40E+00 6.8 0.00001832 -4911.5183978983 -8.34E-05 32 Broy./Diag. 0.40E+00 7.2 0.00002005 -4911.5183295121 6.84E-05 33 Broy./Diag. 0.40E+00 7.0 0.00002525 -4911.5182434678 8.60E-05 34 Broy./Diag. 0.40E+00 8.1 0.00002930 -4911.5183233859 -7.99E-05 35 Broy./Diag. 0.40E+00 7.3 0.00004083 -4911.5184133495 -9.00E-05 36 Broy./Diag. 0.40E+00 6.9 0.00002656 -4911.5182359569 1.77E-04 37 Broy./Diag. 0.40E+00 7.1 0.00001533 -4911.5181875098 4.84E-05 38 Broy./Diag. 0.40E+00 7.3 0.00001513 -4911.5182317419 -4.42E-05 39 Broy./Diag. 0.40E+00 7.1 0.00001092 -4911.5182577286 -2.60E-05 40 Broy./Diag. 0.40E+00 7.3 0.00000732 -4911.5182208109 3.69E-05 41 Broy./Diag. 0.40E+00 7.1 0.00001294 -4911.5181977409 2.31E-05 42 Broy./Diag. 0.40E+00 8.0 0.00001306 -4911.5182457845 -4.80E-05 43 Broy./Diag. 0.40E+00 7.1 0.00000742 -4911.5182447711 1.01E-06 44 Broy./Diag. 0.40E+00 7.1 0.00000785 -4911.5181901108 5.47E-05 45 Broy./Diag. 0.40E+00 7.1 0.00000831 -4911.5181846745 5.44E-06 46 Broy./Diag. 0.40E+00 7.5 0.00000700 -4911.5182084536 -2.38E-05 47 Broy./Diag. 0.40E+00 7.1 0.00000623 -4911.5182132769 -4.82E-06 48 Broy./Diag. 0.40E+00 7.5 0.00000494 -4911.5181820634 3.12E-05 49 Broy./Diag. 0.40E+00 7.7 0.00000237 -4911.5181823323 -2.69E-07 50 Broy./Diag. 0.40E+00 7.0 0.00000255 -4911.5181949003 -1.26E-05 51 Broy./Diag. 0.40E+00 7.4 0.00000254 -4911.5181920381 2.86E-06 52 Broy./Diag. 0.40E+00 7.5 0.00000306 -4911.5181769435 1.51E-05 53 Broy./Diag. 0.40E+00 7.2 0.00000468 -4911.5181780903 -1.15E-06 54 Broy./Diag. 0.40E+00 7.1 0.00000496 -4911.5181969903 -1.89E-05 55 Broy./Diag. 0.40E+00 7.1 0.00000209 -4911.5181856726 1.13E-05 56 Broy./Diag. 0.40E+00 7.3 0.00000188 -4911.5181715463 1.41E-05 57 Broy./Diag. 0.40E+00 7.1 0.00000139 -4911.5181735927 -2.05E-06 58 Broy./Diag. 0.40E+00 6.9 0.00000116 -4911.5181786605 -5.07E-06 59 Broy./Diag. 0.40E+00 8.0 0.00000097 -4911.5181775905 1.07E-06 *** SCF run converged in 59 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008388184923 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.89022386458782 Hartree energy: 1781.42516007747417 Exchange-correlation energy: -779.50501918678674 Electronic entropic energy: -0.23820369589134 Fermi energy: 0.08722794040373 Total energy: -4911.51817759053210 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.518168870958107 MD| *************************************************************************** MD| Step number 1144 MD| Time [fs] 2288.000000 MD| Conserved quantity [hartree] -0.491117463899E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 433.236378 597.049247 MD| Energy drift per atom [K] 0.300924237995E+03 0.270618798428E+03 MD| Potential energy [hartree] -0.491151816887E+04 -0.491156456244E+04 MD| Kinetic energy [hartree] 0.343529885939E+00 0.375330527664E+00 MD| Temperature [K] 915.426403 1000.167639 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.01790193 -4911.5116791485 -4.91E+03 2 Broy./Diag. 0.40E+00 7.4 0.07304586 -4911.6209002197 -1.09E-01 3 Broy./Diag. 0.40E+00 7.3 0.07872017 -4911.2709422416 3.50E-01 4 Broy./Diag. 0.40E+00 7.3 0.03367891 -4911.5926915431 -3.22E-01 5 Broy./Diag. 0.40E+00 7.3 0.01112234 -4911.5303764614 6.23E-02 6 Broy./Diag. 0.40E+00 7.1 0.00490625 -4911.5035214801 2.69E-02 7 Broy./Diag. 0.40E+00 7.1 0.00399726 -4911.5089273178 -5.41E-03 8 Broy./Diag. 0.40E+00 7.3 0.00244588 -4911.5281969576 -1.93E-02 9 Broy./Diag. 0.40E+00 7.5 0.00094369 -4911.5162024754 1.20E-02 10 Broy./Diag. 0.40E+00 7.1 0.00100744 -4911.5104802611 5.72E-03 11 Broy./Diag. 0.40E+00 6.8 0.00078337 -4911.5161767064 -5.70E-03 12 Broy./Diag. 0.40E+00 7.5 0.00028904 -4911.5154478130 7.29E-04 13 Broy./Diag. 0.40E+00 7.1 0.00025336 -4911.5140874170 1.36E-03 14 Broy./Diag. 0.40E+00 7.1 0.00024780 -4911.5138716868 2.16E-04 15 Broy./Diag. 0.40E+00 6.9 0.00026556 -4911.5152923453 -1.42E-03 16 Broy./Diag. 0.40E+00 7.1 0.00020075 -4911.5148498610 4.42E-04 17 Broy./Diag. 0.40E+00 6.7 0.00026035 -4911.5132674464 1.58E-03 18 Broy./Diag. 0.40E+00 6.7 0.00016083 -4911.5137045645 -4.37E-04 19 Broy./Diag. 0.40E+00 7.3 0.00013322 -4911.5141075279 -4.03E-04 20 Broy./Diag. 0.40E+00 7.3 0.00009933 -4911.5139571636 1.50E-04 21 Broy./Diag. 0.40E+00 6.9 0.00007755 -4911.5134072010 5.50E-04 22 Broy./Diag. 0.40E+00 7.7 0.00008597 -4911.5135665590 -1.59E-04 23 Broy./Diag. 0.40E+00 7.1 0.00012271 -4911.5142116544 -6.45E-04 24 Broy./Diag. 0.40E+00 7.5 0.00006495 -4911.5136983753 5.13E-04 25 Broy./Diag. 0.40E+00 7.1 0.00006180 -4911.5134743281 2.24E-04 26 Broy./Diag. 0.40E+00 7.5 0.00006262 -4911.5135818674 -1.08E-04 27 Broy./Diag. 0.40E+00 7.1 0.00004328 -4911.5137115283 -1.30E-04 28 Broy./Diag. 0.40E+00 7.8 0.00002946 -4911.5135723050 1.39E-04 29 Broy./Diag. 0.40E+00 6.9 0.00004709 -4911.5133628643 2.09E-04 30 Broy./Diag. 0.40E+00 7.3 0.00002915 -4911.5135382875 -1.75E-04 31 Broy./Diag. 0.40E+00 7.3 0.00001852 -4911.5135608385 -2.26E-05 32 Broy./Diag. 0.40E+00 7.3 0.00001944 -4911.5134847161 7.61E-05 33 Broy./Diag. 0.40E+00 7.1 0.00002037 -4911.5134347639 5.00E-05 34 Broy./Diag. 0.40E+00 7.1 0.00001967 -4911.5134986696 -6.39E-05 35 Broy./Diag. 0.40E+00 7.1 0.00002969 -4911.5135397518 -4.11E-05 36 Broy./Diag. 0.40E+00 7.5 0.00002323 -4911.5134004649 1.39E-04 37 Broy./Diag. 0.40E+00 7.1 0.00001214 -4911.5133929042 7.56E-06 38 Broy./Diag. 0.40E+00 6.9 0.00001188 -4911.5134268027 -3.39E-05 39 Broy./Diag. 0.40E+00 6.9 0.00000837 -4911.5134407024 -1.39E-05 40 Broy./Diag. 0.40E+00 6.9 0.00000560 -4911.5134044986 3.62E-05 41 Broy./Diag. 0.40E+00 7.3 0.00001125 -4911.5133921191 1.24E-05 42 Broy./Diag. 0.40E+00 6.8 0.00001312 -4911.5134383864 -4.63E-05 43 Broy./Diag. 0.40E+00 7.3 0.00000625 -4911.5134295893 8.80E-06 44 Broy./Diag. 0.40E+00 7.3 0.00000734 -4911.5133841473 4.54E-05 45 Broy./Diag. 0.40E+00 7.3 0.00000630 -4911.5133818229 2.32E-06 46 Broy./Diag. 0.40E+00 7.7 0.00000423 -4911.5134016418 -1.98E-05 47 Broy./Diag. 0.40E+00 6.9 0.00000399 -4911.5134035603 -1.92E-06 48 Broy./Diag. 0.40E+00 7.0 0.00000414 -4911.5133795026 2.41E-05 49 Broy./Diag. 0.40E+00 7.2 0.00000214 -4911.5133825678 -3.07E-06 50 Broy./Diag. 0.40E+00 7.3 0.00000293 -4911.5133944352 -1.19E-05 51 Broy./Diag. 0.40E+00 6.8 0.00000257 -4911.5133896639 4.77E-06 52 Broy./Diag. 0.40E+00 7.3 0.00000240 -4911.5133757079 1.40E-05 53 Broy./Diag. 0.40E+00 7.3 0.00000336 -4911.5133770702 -1.36E-06 54 Broy./Diag. 0.40E+00 7.3 0.00000382 -4911.5133927894 -1.57E-05 55 Broy./Diag. 0.40E+00 7.3 0.00000155 -4911.5133828048 9.98E-06 56 Broy./Diag. 0.40E+00 7.1 0.00000164 -4911.5133727561 1.00E-05 57 Broy./Diag. 0.40E+00 7.7 0.00000117 -4911.5133746200 -1.86E-06 58 Broy./Diag. 0.40E+00 7.7 0.00000092 -4911.5133787667 -4.15E-06 *** SCF run converged in 58 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008406446865 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.92292194859101 Hartree energy: 1781.40484144552943 Exchange-correlation energy: -779.51231004102272 Electronic entropic energy: -0.23849367445753 Fermi energy: 0.08726734856840 Total energy: -4911.51337876669095 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.513369860868806 MD| *************************************************************************** MD| Step number 1145 MD| Time [fs] 2290.000000 MD| Conserved quantity [hartree] -0.491117966932E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 426.787156 596.900546 MD| Energy drift per atom [K] 0.290473887870E+03 0.270636139117E+03 MD| Potential energy [hartree] -0.491151336986E+04 -0.491156451774E+04 MD| Kinetic energy [hartree] 0.333700537823E+00 0.375294169594E+00 MD| Temperature [K] 889.233501 1000.070753 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.01866580 -4911.5086256971 -4.91E+03 2 Broy./Diag. 0.40E+00 7.5 0.04784113 -4911.5817171549 -7.31E-02 3 Broy./Diag. 0.40E+00 7.1 0.05299600 -4911.3693334892 2.12E-01 4 Broy./Diag. 0.40E+00 7.1 0.03045424 -4911.5938440792 -2.25E-01 5 Broy./Diag. 0.40E+00 6.9 0.01269322 -4911.5058695272 8.80E-02 6 Broy./Diag. 0.40E+00 8.6 0.00482357 -4911.5120405872 -6.17E-03 7 Broy./Diag. 0.40E+00 7.1 0.00362602 -4911.5110817696 9.59E-04 8 Broy./Diag. 0.40E+00 7.1 0.00215346 -4911.5174480238 -6.37E-03 9 Broy./Diag. 0.40E+00 7.3 0.00060710 -4911.5119049961 5.54E-03 10 Broy./Diag. 0.40E+00 7.1 0.00057785 -4911.5108719205 1.03E-03 11 Broy./Diag. 0.40E+00 7.0 0.00062868 -4911.5133600490 -2.49E-03 12 Broy./Diag. 0.40E+00 7.0 0.00039885 -4911.5112685045 2.09E-03 13 Broy./Diag. 0.40E+00 6.9 0.00029519 -4911.5109985943 2.70E-04 14 Broy./Diag. 0.40E+00 7.0 0.00024871 -4911.5110116815 -1.31E-05 15 Broy./Diag. 0.40E+00 6.7 0.00019481 -4911.5117323424 -7.21E-04 16 Broy./Diag. 0.40E+00 6.9 0.00014849 -4911.5109770826 7.55E-04 17 Broy./Diag. 0.40E+00 7.5 0.00023772 -4911.5101643712 8.13E-04 18 Broy./Diag. 0.40E+00 7.1 0.00021462 -4911.5109222476 -7.58E-04 19 Broy./Diag. 0.40E+00 6.9 0.00013626 -4911.5107386898 1.84E-04 20 Broy./Diag. 0.40E+00 7.5 0.00010759 -4911.5105232187 2.15E-04 21 Broy./Diag. 0.40E+00 7.3 0.00006395 -4911.5101779863 3.45E-04 22 Broy./Diag. 0.40E+00 6.9 0.00006162 -4911.5103908335 -2.13E-04 23 Broy./Diag. 0.40E+00 8.0 0.00007774 -4911.5107268767 -3.36E-04 24 Broy./Diag. 0.40E+00 7.2 0.00006439 -4911.5102803002 4.47E-04 25 Broy./Diag. 0.40E+00 6.9 0.00005775 -4911.5102722114 8.09E-06 26 Broy./Diag. 0.40E+00 7.0 0.00005928 -4911.5103761316 -1.04E-04 27 Broy./Diag. 0.40E+00 7.1 0.00003447 -4911.5104067950 -3.07E-05 28 Broy./Diag. 0.40E+00 7.3 0.00002639 -4911.5102641526 1.43E-04 29 Broy./Diag. 0.40E+00 7.1 0.00003759 -4911.5101080567 1.56E-04 30 Broy./Diag. 0.40E+00 6.7 0.00003267 -4911.5103147026 -2.07E-04 31 Broy./Diag. 0.40E+00 7.2 0.00001811 -4911.5102832845 3.14E-05 32 Broy./Diag. 0.40E+00 7.1 0.00002116 -4911.5102132668 7.00E-05 33 Broy./Diag. 0.40E+00 7.5 0.00001487 -4911.5101794681 3.38E-05 34 Broy./Diag. 0.40E+00 7.3 0.00001305 -4911.5102374273 -5.80E-05 35 Broy./Diag. 0.40E+00 6.9 0.00001974 -4911.5102699213 -3.25E-05 36 Broy./Diag. 0.40E+00 7.5 0.00002090 -4911.5101339795 1.36E-04 37 Broy./Diag. 0.40E+00 6.9 0.00001073 -4911.5101531206 -1.91E-05 38 Broy./Diag. 0.40E+00 7.1 0.00001383 -4911.5101772411 -2.41E-05 39 Broy./Diag. 0.40E+00 7.3 0.00000794 -4911.5101924061 -1.52E-05 40 Broy./Diag. 0.40E+00 7.1 0.00000545 -4911.5101535173 3.89E-05 41 Broy./Diag. 0.40E+00 6.7 0.00000931 -4911.5101395997 1.39E-05 42 Broy./Diag. 0.40E+00 6.7 0.00001250 -4911.5101960309 -5.64E-05 43 Broy./Diag. 0.40E+00 7.7 0.00000654 -4911.5101701808 2.59E-05 44 Broy./Diag. 0.40E+00 7.1 0.00000801 -4911.5101400688 3.01E-05 45 Broy./Diag. 0.40E+00 7.3 0.00000570 -4911.5101330468 7.02E-06 46 Broy./Diag. 0.40E+00 6.9 0.00000398 -4911.5101506978 -1.77E-05 47 Broy./Diag. 0.40E+00 6.7 0.00000344 -4911.5101563159 -5.62E-06 48 Broy./Diag. 0.40E+00 7.3 0.00000477 -4911.5101274616 2.89E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000300 -4911.5101364595 -9.00E-06 50 Broy./Diag. 0.40E+00 7.7 0.00000353 -4911.5101444982 -8.04E-06 51 Broy./Diag. 0.40E+00 7.1 0.00000286 -4911.5101429868 1.51E-06 52 Broy./Diag. 0.40E+00 7.1 0.00000219 -4911.5101296623 1.33E-05 53 Broy./Diag. 0.40E+00 7.6 0.00000243 -4911.5101280345 1.63E-06 54 Broy./Diag. 0.40E+00 8.0 0.00000348 -4911.5101441506 -1.61E-05 55 Broy./Diag. 0.40E+00 8.2 0.00000211 -4911.5101326583 1.15E-05 56 Broy./Diag. 0.40E+00 8.7 0.00000180 -4911.5101269004 5.76E-06 57 Broy./Diag. 0.40E+00 7.0 0.00000149 -4911.5101264039 4.97E-07 58 Broy./Diag. 0.40E+00 10.3 0.00000109 -4911.5101312354 -4.83E-06 59 Broy./Diag. 0.40E+00 8.2 0.00000082 -4911.5101309565 2.79E-07 *** SCF run converged in 59 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008415981232 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.94721650263455 Hartree energy: 1781.38891951916503 Exchange-correlation energy: -779.51722545352027 Electronic entropic energy: -0.23870314271151 Fermi energy: 0.08729604474328 Total energy: -4911.51013095652979 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.510121573432116 MD| *************************************************************************** MD| Step number 1146 MD| Time [fs] 2292.000000 MD| Conserved quantity [hartree] -0.491119070513E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 438.482476 596.762310 MD| Energy drift per atom [K] 0.267547379682E+03 0.270633443865E+03 MD| Potential energy [hartree] -0.491151012157E+04 -0.491156447027E+04 MD| Kinetic energy [hartree] 0.319416439667E+00 0.375245410668E+00 MD| Temperature [K] 851.169736 999.940822 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02072134 -4911.5081688286 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.05168896 -4911.5425632209 -3.44E-02 3 Broy./Diag. 0.40E+00 7.3 0.06050041 -4911.4646070441 7.80E-02 4 Broy./Diag. 0.40E+00 8.0 0.02741707 -4911.5681129996 -1.04E-01 5 Broy./Diag. 0.40E+00 7.1 0.01134902 -4911.4839536353 8.42E-02 6 Broy./Diag. 0.40E+00 9.1 0.00703425 -4911.5309858902 -4.70E-02 7 Broy./Diag. 0.40E+00 7.4 0.00322260 -4911.5186239640 1.24E-02 8 Broy./Diag. 0.40E+00 8.3 0.00180944 -4911.5061305212 1.25E-02 9 Broy./Diag. 0.40E+00 9.7 0.00100870 -4911.5091703806 -3.04E-03 10 Broy./Diag. 0.40E+00 6.9 0.00124821 -4911.5132749124 -4.10E-03 11 Broy./Diag. 0.40E+00 6.7 0.00068568 -4911.5136023084 -3.27E-04 12 Broy./Diag. 0.40E+00 7.2 0.00049067 -4911.5097125824 3.89E-03 13 Broy./Diag. 0.40E+00 8.0 0.00041056 -4911.5115163249 -1.80E-03 14 Broy./Diag. 0.40E+00 7.3 0.00027512 -4911.5115414611 -2.51E-05 15 Broy./Diag. 0.40E+00 9.3 0.00020064 -4911.5102462361 1.30E-03 16 Broy./Diag. 0.40E+00 7.2 0.00023386 -4911.5096179427 6.28E-04 17 Broy./Diag. 0.40E+00 8.6 0.00024003 -4911.5102210546 -6.03E-04 18 Broy./Diag. 0.40E+00 10.3 0.00026518 -4911.5113668170 -1.15E-03 19 Broy./Diag. 0.40E+00 7.3 0.00015326 -4911.5096175653 1.75E-03 20 Broy./Diag. 0.40E+00 7.5 0.00013875 -4911.5097328585 -1.15E-04 21 Broy./Diag. 0.40E+00 7.3 0.00012211 -4911.5103911780 -6.58E-04 22 Broy./Diag. 0.40E+00 7.5 0.00007834 -4911.5101198986 2.71E-04 23 Broy./Diag. 0.40E+00 6.9 0.00006324 -4911.5097766169 3.43E-04 24 Broy./Diag. 0.40E+00 7.1 0.00007358 -4911.5095637414 2.13E-04 25 Broy./Diag. 0.40E+00 6.9 0.00005413 -4911.5099867457 -4.23E-04 26 Broy./Diag. 0.40E+00 8.0 0.00003057 -4911.5098935231 9.32E-05 27 Broy./Diag. 0.40E+00 7.3 0.00004537 -4911.5096484415 2.45E-04 28 Broy./Diag. 0.40E+00 6.7 0.00005146 -4911.5097404825 -9.20E-05 29 Broy./Diag. 0.40E+00 7.3 0.00004672 -4911.5098726112 -1.32E-04 30 Broy./Diag. 0.40E+00 7.2 0.00004996 -4911.5098554719 1.71E-05 31 Broy./Diag. 0.40E+00 7.3 0.00003872 -4911.5095353999 3.20E-04 32 Broy./Diag. 0.40E+00 7.1 0.00001917 -4911.5096113895 -7.60E-05 33 Broy./Diag. 0.40E+00 7.5 0.00001556 -4911.5096997681 -8.84E-05 34 Broy./Diag. 0.40E+00 7.1 0.00001201 -4911.5096559181 4.38E-05 35 Broy./Diag. 0.40E+00 7.5 0.00000984 -4911.5096173732 3.85E-05 36 Broy./Diag. 0.40E+00 7.3 0.00001870 -4911.5096231281 -5.75E-06 37 Broy./Diag. 0.40E+00 7.1 0.00002088 -4911.5097218864 -9.88E-05 38 Broy./Diag. 0.40E+00 7.2 0.00001122 -4911.5096256061 9.63E-05 39 Broy./Diag. 0.40E+00 7.3 0.00001220 -4911.5095804014 4.52E-05 40 Broy./Diag. 0.40E+00 7.1 0.00001205 -4911.5096103082 -2.99E-05 41 Broy./Diag. 0.40E+00 7.3 0.00000735 -4911.5096271246 -1.68E-05 42 Broy./Diag. 0.40E+00 7.1 0.00000585 -4911.5096145455 1.26E-05 43 Broy./Diag. 0.40E+00 7.7 0.00000550 -4911.5095830841 3.15E-05 44 Broy./Diag. 0.40E+00 7.1 0.00000423 -4911.5096045726 -2.15E-05 45 Broy./Diag. 0.40E+00 7.0 0.00000412 -4911.5096167666 -1.22E-05 46 Broy./Diag. 0.40E+00 7.1 0.00000516 -4911.5095867203 3.00E-05 47 Broy./Diag. 0.40E+00 6.9 0.00000515 -4911.5095832907 3.43E-06 48 Broy./Diag. 0.40E+00 6.9 0.00000547 -4911.5095925582 -9.27E-06 49 Broy./Diag. 0.40E+00 6.9 0.00000491 -4911.5096089031 -1.63E-05 50 Broy./Diag. 0.40E+00 7.0 0.00000254 -4911.5095808029 2.81E-05 51 Broy./Diag. 0.40E+00 7.1 0.00000190 -4911.5095768941 3.91E-06 52 Broy./Diag. 0.40E+00 7.7 0.00000145 -4911.5095863814 -9.49E-06 53 Broy./Diag. 0.40E+00 7.3 0.00000129 -4911.5095843709 2.01E-06 54 Broy./Diag. 0.40E+00 7.5 0.00000121 -4911.5095804599 3.91E-06 55 Broy./Diag. 0.40E+00 7.3 0.00000218 -4911.5095773303 3.13E-06 56 Broy./Diag. 0.40E+00 7.3 0.00000197 -4911.5095888490 -1.15E-05 57 Broy./Diag. 0.40E+00 6.7 0.00000160 -4911.5095841762 4.67E-06 58 Broy./Diag. 0.40E+00 7.3 0.00000138 -4911.5095748471 9.33E-06 59 Broy./Diag. 0.40E+00 6.9 0.00000107 -4911.5095763564 -1.51E-06 60 Broy./Diag. 0.40E+00 7.0 0.00000072 -4911.5095785182 -2.16E-06 *** SCF run converged in 60 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008412539540 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.95858659604755 Hartree energy: 1781.37981991224228 Exchange-correlation energy: -779.51884258991061 Electronic entropic energy: -0.23880405781232 Fermi energy: 0.08731135227741 Total energy: -4911.50957851817748 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.509574190085004 MD| *************************************************************************** MD| Step number 1147 MD| Time [fs] 2294.000000 MD| Conserved quantity [hartree] -0.491117500216E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 453.786179 596.637658 MD| Energy drift per atom [K] 0.300169758647E+03 0.270659194793E+03 MD| Potential energy [hartree] -0.491150957419E+04 -0.491156442241E+04 MD| Kinetic energy [hartree] 0.334572031955E+00 0.375209950006E+00 MD| Temperature [K] 891.555828 999.846328 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02112546 -4911.5099360072 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.05079827 -4911.5021753547 7.76E-03 3 Broy./Diag. 0.40E+00 6.9 0.05555585 -4911.5750527730 -7.29E-02 4 Broy./Diag. 0.40E+00 6.7 0.02449953 -4911.5076731263 6.74E-02 5 Broy./Diag. 0.40E+00 7.5 0.01091118 -4911.4983840185 9.29E-03 6 Broy./Diag. 0.40E+00 7.3 0.00724054 -4911.5209194299 -2.25E-02 7 Broy./Diag. 0.40E+00 7.1 0.00414097 -4911.5335034981 -1.26E-02 8 Broy./Diag. 0.40E+00 6.7 0.00226078 -4911.5007720707 3.27E-02 9 Broy./Diag. 0.40E+00 7.0 0.00117295 -4911.5114504277 -1.07E-02 10 Broy./Diag. 0.40E+00 7.3 0.00116400 -4911.5156948584 -4.24E-03 11 Broy./Diag. 0.40E+00 7.2 0.00064089 -4911.5130530578 2.64E-03 12 Broy./Diag. 0.40E+00 6.9 0.00045584 -4911.5120803937 9.73E-04 13 Broy./Diag. 0.40E+00 7.4 0.00049580 -4911.5128096196 -7.29E-04 14 Broy./Diag. 0.40E+00 7.1 0.00035715 -4911.5144878787 -1.68E-03 15 Broy./Diag. 0.40E+00 7.3 0.00023636 -4911.5116356533 2.85E-03 16 Broy./Diag. 0.40E+00 7.5 0.00023998 -4911.5113718278 2.64E-04 17 Broy./Diag. 0.40E+00 7.3 0.00022705 -4911.5124178636 -1.05E-03 18 Broy./Diag. 0.40E+00 6.7 0.00022316 -4911.5125592491 -1.41E-04 19 Broy./Diag. 0.40E+00 7.3 0.00016571 -4911.5116554253 9.04E-04 20 Broy./Diag. 0.40E+00 7.3 0.00019037 -4911.5113145205 3.41E-04 21 Broy./Diag. 0.40E+00 7.3 0.00016797 -4911.5127285347 -1.41E-03 22 Broy./Diag. 0.40E+00 7.1 0.00008429 -4911.5120538425 6.75E-04 23 Broy./Diag. 0.40E+00 7.3 0.00006861 -4911.5115355576 5.18E-04 24 Broy./Diag. 0.40E+00 7.1 0.00007664 -4911.5115536627 -1.81E-05 25 Broy./Diag. 0.40E+00 6.9 0.00005744 -4911.5117603258 -2.07E-04 26 Broy./Diag. 0.40E+00 6.7 0.00003467 -4911.5118191492 -5.88E-05 27 Broy./Diag. 0.40E+00 7.3 0.00005728 -4911.5114781417 3.41E-04 28 Broy./Diag. 0.40E+00 6.9 0.00005329 -4911.5116717695 -1.94E-04 29 Broy./Diag. 0.40E+00 6.8 0.00004294 -4911.5118141680 -1.42E-04 30 Broy./Diag. 0.40E+00 6.7 0.00004994 -4911.5116197189 1.94E-04 31 Broy./Diag. 0.40E+00 7.1 0.00004552 -4911.5114833556 1.36E-04 32 Broy./Diag. 0.40E+00 7.3 0.00002586 -4911.5114396637 4.37E-05 33 Broy./Diag. 0.40E+00 6.9 0.00002335 -4911.5116146465 -1.75E-04 34 Broy./Diag. 0.40E+00 7.1 0.00001597 -4911.5115122086 1.02E-04 35 Broy./Diag. 0.40E+00 7.1 0.00000936 -4911.5114725703 3.96E-05 36 Broy./Diag. 0.40E+00 6.9 0.00001692 -4911.5115064169 -3.38E-05 37 Broy./Diag. 0.40E+00 6.9 0.00002028 -4911.5115286611 -2.22E-05 38 Broy./Diag. 0.40E+00 6.9 0.00001336 -4911.5115080269 2.06E-05 39 Broy./Diag. 0.40E+00 7.3 0.00001621 -4911.5114274284 8.06E-05 40 Broy./Diag. 0.40E+00 6.9 0.00001579 -4911.5114932391 -6.58E-05 41 Broy./Diag. 0.40E+00 7.7 0.00000781 -4911.5115034925 -1.03E-05 42 Broy./Diag. 0.40E+00 6.9 0.00000722 -4911.5114562363 4.73E-05 43 Broy./Diag. 0.40E+00 7.3 0.00000644 -4911.5114500120 6.22E-06 44 Broy./Diag. 0.40E+00 6.9 0.00000498 -4911.5114530275 -3.02E-06 45 Broy./Diag. 0.40E+00 6.5 0.00000445 -4911.5114783583 -2.53E-05 46 Broy./Diag. 0.40E+00 7.5 0.00000584 -4911.5114419098 3.64E-05 47 Broy./Diag. 0.40E+00 7.1 0.00000498 -4911.5114431432 -1.23E-06 48 Broy./Diag. 0.40E+00 6.9 0.00000619 -4911.5114689908 -2.58E-05 49 Broy./Diag. 0.40E+00 8.2 0.00000516 -4911.5114542971 1.47E-05 50 Broy./Diag. 0.40E+00 7.0 0.00000345 -4911.5114425701 1.17E-05 51 Broy./Diag. 0.40E+00 7.7 0.00000283 -4911.5114289415 1.36E-05 52 Broy./Diag. 0.40E+00 7.5 0.00000193 -4911.5114467368 -1.78E-05 53 Broy./Diag. 0.40E+00 6.9 0.00000119 -4911.5114425196 4.22E-06 54 Broy./Diag. 0.40E+00 7.4 0.00000140 -4911.5114352479 7.27E-06 55 Broy./Diag. 0.40E+00 6.9 0.00000189 -4911.5114383894 -3.14E-06 56 Broy./Diag. 0.40E+00 7.3 0.00000202 -4911.5114413698 -2.98E-06 57 Broy./Diag. 0.40E+00 6.9 0.00000194 -4911.5114436702 -2.30E-06 58 Broy./Diag. 0.40E+00 7.3 0.00000175 -4911.5114296242 1.40E-05 59 Broy./Diag. 0.40E+00 7.1 0.00000122 -4911.5114330609 -3.44E-06 60 Broy./Diag. 0.40E+00 7.5 0.00000107 -4911.5114386515 -5.59E-06 61 Broy./Diag. 0.40E+00 6.7 0.00000072 -4911.5114345013 4.15E-06 *** SCF run converged in 61 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008397125865 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.95973845052731 Hartree energy: 1781.37584697882767 Exchange-correlation energy: -779.51783181407905 Electronic entropic energy: -0.23884957521422 Fermi energy: 0.08731698337421 Total energy: -4911.51143450131076 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.511430468126491 MD| *************************************************************************** MD| Step number 1148 MD| Time [fs] 2296.000000 MD| Conserved quantity [hartree] -0.491117937997E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 442.839681 596.503688 MD| Energy drift per atom [K] 0.291075002000E+03 0.270676978597E+03 MD| Potential energy [hartree] -0.491151143047E+04 -0.491156437625E+04 MD| Kinetic energy [hartree] 0.332050494933E+00 0.375172354662E+00 MD| Temperature [K] 884.836524 999.746145 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.7 0.01951025 -4911.5134955427 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.06119820 -4911.4872076756 2.63E-02 3 Broy./Diag. 0.40E+00 7.7 0.07273122 -4911.6464048009 -1.59E-01 4 Broy./Diag. 0.40E+00 7.9 0.03869838 -4911.4736249093 1.73E-01 5 Broy./Diag. 0.40E+00 7.1 0.01488352 -4911.5233372269 -4.97E-02 6 Broy./Diag. 0.40E+00 6.9 0.00699001 -4911.5113054693 1.20E-02 7 Broy./Diag. 0.40E+00 7.3 0.00548809 -4911.5412377040 -2.99E-02 8 Broy./Diag. 0.40E+00 7.3 0.00231525 -4911.5087965086 3.24E-02 9 Broy./Diag. 0.40E+00 6.9 0.00096176 -4911.5126050220 -3.81E-03 10 Broy./Diag. 0.40E+00 7.1 0.00128497 -4911.5198633846 -7.26E-03 11 Broy./Diag. 0.40E+00 7.1 0.00096751 -4911.5153601664 4.50E-03 12 Broy./Diag. 0.40E+00 7.3 0.00032099 -4911.5160204427 -6.60E-04 13 Broy./Diag. 0.40E+00 7.1 0.00044722 -4911.5160571944 -3.68E-05 14 Broy./Diag. 0.40E+00 6.9 0.00036655 -4911.5174426827 -1.39E-03 15 Broy./Diag. 0.40E+00 7.5 0.00018183 -4911.5153018864 2.14E-03 16 Broy./Diag. 0.40E+00 7.1 0.00025669 -4911.5148954055 4.06E-04 17 Broy./Diag. 0.40E+00 7.3 0.00032844 -4911.5163876231 -1.49E-03 18 Broy./Diag. 0.40E+00 7.1 0.00020026 -4911.5158639074 5.24E-04 19 Broy./Diag. 0.40E+00 7.1 0.00013995 -4911.5153711345 4.93E-04 20 Broy./Diag. 0.40E+00 7.5 0.00018265 -4911.5150218196 3.49E-04 21 Broy./Diag. 0.40E+00 7.5 0.00012493 -4911.5160160173 -9.94E-04 22 Broy./Diag. 0.40E+00 7.1 0.00007602 -4911.5156693587 3.47E-04 23 Broy./Diag. 0.40E+00 7.7 0.00010464 -4911.5150803032 5.89E-04 24 Broy./Diag. 0.40E+00 7.1 0.00007731 -4911.5152770368 -1.97E-04 25 Broy./Diag. 0.40E+00 7.0 0.00005510 -4911.5153755082 -9.85E-05 26 Broy./Diag. 0.40E+00 7.1 0.00004561 -4911.5154467282 -7.12E-05 27 Broy./Diag. 0.40E+00 7.5 0.00004978 -4911.5151323699 3.14E-04 28 Broy./Diag. 0.40E+00 7.7 0.00004620 -4911.5152324797 -1.00E-04 29 Broy./Diag. 0.40E+00 7.3 0.00005968 -4911.5154575136 -2.25E-04 30 Broy./Diag. 0.40E+00 7.1 0.00004863 -4911.5151924162 2.65E-04 31 Broy./Diag. 0.40E+00 7.2 0.00003620 -4911.5151381556 5.43E-05 32 Broy./Diag. 0.40E+00 6.9 0.00002918 -4911.5151003363 3.78E-05 33 Broy./Diag. 0.40E+00 7.1 0.00001889 -4911.5152223939 -1.22E-04 34 Broy./Diag. 0.40E+00 6.9 0.00001255 -4911.5151630506 5.93E-05 35 Broy./Diag. 0.40E+00 7.0 0.00001572 -4911.5150992115 6.38E-05 36 Broy./Diag. 0.40E+00 7.1 0.00001657 -4911.5151557211 -5.65E-05 37 Broy./Diag. 0.40E+00 7.3 0.00001512 -4911.5151463030 9.42E-06 38 Broy./Diag. 0.40E+00 7.3 0.00001552 -4911.5151389171 7.39E-06 39 Broy./Diag. 0.40E+00 7.1 0.00001313 -4911.5150784513 6.05E-05 40 Broy./Diag. 0.40E+00 7.3 0.00001059 -4911.5151112973 -3.28E-05 41 Broy./Diag. 0.40E+00 7.1 0.00001190 -4911.5151463942 -3.51E-05 42 Broy./Diag. 0.40E+00 6.9 0.00000858 -4911.5150856236 6.08E-05 43 Broy./Diag. 0.40E+00 6.9 0.00000475 -4911.5150915984 -5.97E-06 44 Broy./Diag. 0.40E+00 7.5 0.00000635 -4911.5150912455 3.53E-07 45 Broy./Diag. 0.40E+00 7.3 0.00000449 -4911.5151102533 -1.90E-05 46 Broy./Diag. 0.40E+00 7.1 0.00000397 -4911.5150812755 2.90E-05 47 Broy./Diag. 0.40E+00 7.4 0.00000738 -4911.5150742330 7.04E-06 48 Broy./Diag. 0.40E+00 6.9 0.00000686 -4911.5151073068 -3.31E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000329 -4911.5150858408 2.15E-05 50 Broy./Diag. 0.40E+00 6.9 0.00000377 -4911.5150774820 8.36E-06 51 Broy./Diag. 0.40E+00 6.7 0.00000280 -4911.5150695103 7.97E-06 52 Broy./Diag. 0.40E+00 7.3 0.00000144 -4911.5150815934 -1.21E-05 53 Broy./Diag. 0.40E+00 7.3 0.00000172 -4911.5150798313 1.76E-06 54 Broy./Diag. 0.40E+00 7.2 0.00000198 -4911.5150702418 9.59E-06 55 Broy./Diag. 0.40E+00 7.5 0.00000137 -4911.5150759041 -5.66E-06 56 Broy./Diag. 0.40E+00 7.4 0.00000196 -4911.5150769918 -1.09E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000196 -4911.5150767222 2.70E-07 58 Broy./Diag. 0.40E+00 7.1 0.00000129 -4911.5150672163 9.51E-06 59 Broy./Diag. 0.40E+00 6.9 0.00000159 -4911.5150683377 -1.12E-06 60 Broy./Diag. 0.40E+00 7.3 0.00000143 -4911.5150757507 -7.41E-06 61 Broy./Diag. 0.40E+00 7.3 0.00000067 -4911.5150698811 5.87E-06 *** SCF run converged in 61 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008374509520 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.95373746693576 Hartree energy: 1781.37579215446999 Exchange-correlation energy: -779.51541073756073 Electronic entropic energy: -0.23884999719485 Fermi energy: 0.08731612012977 Total energy: -4911.51506988114670 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.515065656009938 MD| *************************************************************************** MD| Step number 1149 MD| Time [fs] 2298.000000 MD| Conserved quantity [hartree] -0.491118746157E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 447.942021 596.374391 MD| Energy drift per atom [K] 0.274285759683E+03 0.270680119399E+03 MD| Potential energy [hartree] -0.491151506566E+04 -0.491156433333E+04 MD| Kinetic energy [hartree] 0.327604081431E+00 0.375130954947E+00 MD| Temperature [K] 872.987877 999.635825 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.01816599 -4911.5182276282 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.08090474 -4911.4783062274 3.99E-02 3 Broy./Diag. 0.40E+00 7.1 0.09299835 -4911.6974243813 -2.19E-01 4 Broy./Diag. 0.40E+00 7.0 0.04084091 -4911.4585233892 2.39E-01 5 Broy./Diag. 0.40E+00 7.3 0.01054463 -4911.5217392288 -6.32E-02 6 Broy./Diag. 0.40E+00 7.0 0.00494749 -4911.5187340808 3.01E-03 7 Broy./Diag. 0.40E+00 6.9 0.00427881 -4911.5441218986 -2.54E-02 8 Broy./Diag. 0.40E+00 7.9 0.00248246 -4911.5076381958 3.65E-02 9 Broy./Diag. 0.40E+00 6.7 0.00104811 -4911.5208128941 -1.32E-02 10 Broy./Diag. 0.40E+00 7.0 0.00074735 -4911.5227912041 -1.98E-03 11 Broy./Diag. 0.40E+00 6.9 0.00054804 -4911.5196157337 3.18E-03 12 Broy./Diag. 0.40E+00 7.3 0.00031635 -4911.5214157670 -1.80E-03 13 Broy./Diag. 0.40E+00 7.3 0.00030796 -4911.5207650485 6.51E-04 14 Broy./Diag. 0.40E+00 7.1 0.00023744 -4911.5212462086 -4.81E-04 15 Broy./Diag. 0.40E+00 6.7 0.00017076 -4911.5196049562 1.64E-03 16 Broy./Diag. 0.40E+00 7.3 0.00018640 -4911.5204824550 -8.77E-04 17 Broy./Diag. 0.40E+00 6.9 0.00018833 -4911.5210325994 -5.50E-04 18 Broy./Diag. 0.40E+00 7.0 0.00017194 -4911.5198435399 1.19E-03 19 Broy./Diag. 0.40E+00 7.5 0.00011480 -4911.5201107123 -2.67E-04 20 Broy./Diag. 0.40E+00 7.5 0.00010418 -4911.5199813122 1.29E-04 21 Broy./Diag. 0.40E+00 7.5 0.00007268 -4911.5206137908 -6.32E-04 22 Broy./Diag. 0.40E+00 7.3 0.00005128 -4911.5200322983 5.81E-04 23 Broy./Diag. 0.40E+00 7.1 0.00005772 -4911.5199039647 1.28E-04 24 Broy./Diag. 0.40E+00 7.6 0.00005033 -4911.5201999401 -2.96E-04 25 Broy./Diag. 0.40E+00 7.4 0.00003715 -4911.5200600460 1.40E-04 26 Broy./Diag. 0.40E+00 7.5 0.00003175 -4911.5200743115 -1.43E-05 27 Broy./Diag. 0.40E+00 7.5 0.00003173 -4911.5199092969 1.65E-04 28 Broy./Diag. 0.40E+00 7.3 0.00002567 -4911.5201197069 -2.10E-04 29 Broy./Diag. 0.40E+00 7.3 0.00003298 -4911.5200796937 4.00E-05 30 Broy./Diag. 0.40E+00 7.0 0.00003216 -4911.5199142262 1.65E-04 31 Broy./Diag. 0.40E+00 6.9 0.00002387 -4911.5199957447 -8.15E-05 32 Broy./Diag. 0.40E+00 7.5 0.00001836 -4911.5199650120 3.07E-05 33 Broy./Diag. 0.40E+00 7.1 0.00001344 -4911.5200136646 -4.87E-05 34 Broy./Diag. 0.40E+00 7.2 0.00001078 -4911.5199297646 8.39E-05 35 Broy./Diag. 0.40E+00 6.9 0.00001351 -4911.5199393422 -9.58E-06 36 Broy./Diag. 0.40E+00 7.3 0.00001270 -4911.5199841763 -4.48E-05 37 Broy./Diag. 0.40E+00 6.8 0.00001253 -4911.5199261377 5.80E-05 38 Broy./Diag. 0.40E+00 7.1 0.00001153 -4911.5199491408 -2.30E-05 39 Broy./Diag. 0.40E+00 7.0 0.00000850 -4911.5199235386 2.56E-05 40 Broy./Diag. 0.40E+00 6.9 0.00000767 -4911.5199530203 -2.95E-05 41 Broy./Diag. 0.40E+00 7.7 0.00000775 -4911.5199292580 2.38E-05 42 Broy./Diag. 0.40E+00 7.2 0.00000689 -4911.5199071257 2.21E-05 43 Broy./Diag. 0.40E+00 7.2 0.00000471 -4911.5199352736 -2.81E-05 44 Broy./Diag. 0.40E+00 6.9 0.00000477 -4911.5199156100 1.97E-05 45 Broy./Diag. 0.40E+00 7.1 0.00000369 -4911.5199219837 -6.37E-06 46 Broy./Diag. 0.40E+00 7.5 0.00000371 -4911.5199107169 1.13E-05 47 Broy./Diag. 0.40E+00 7.5 0.00000456 -4911.5199194283 -8.71E-06 48 Broy./Diag. 0.40E+00 7.3 0.00000459 -4911.5199208467 -1.42E-06 49 Broy./Diag. 0.40E+00 7.1 0.00000356 -4911.5198997973 2.10E-05 50 Broy./Diag. 0.40E+00 7.2 0.00000344 -4911.5199119048 -1.21E-05 51 Broy./Diag. 0.40E+00 7.1 0.00000235 -4911.5199082094 3.70E-06 52 Broy./Diag. 0.40E+00 7.4 0.00000141 -4911.5199091718 -9.62E-07 53 Broy./Diag. 0.40E+00 7.1 0.00000169 -4911.5199037148 5.46E-06 54 Broy./Diag. 0.40E+00 7.3 0.00000206 -4911.5199025989 1.12E-06 55 Broy./Diag. 0.40E+00 6.9 0.00000161 -4911.5199109550 -8.36E-06 56 Broy./Diag. 0.40E+00 8.1 0.00000190 -4911.5199015950 9.36E-06 57 Broy./Diag. 0.40E+00 7.5 0.00000179 -4911.5199024764 -8.81E-07 58 Broy./Diag. 0.40E+00 9.5 0.00000103 -4911.5199010935 1.38E-06 59 Broy./Diag. 0.40E+00 7.2 0.00000120 -4911.5199035964 -2.50E-06 60 Broy./Diag. 0.40E+00 9.6 0.00000112 -4911.5199026730 9.23E-07 61 Broy./Diag. 0.40E+00 8.7 0.00000084 -4911.5198976083 5.06E-06 *** SCF run converged in 61 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008350268478 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.94436367050503 Hartree energy: 1781.37769618358698 Exchange-correlation energy: -779.51280788879535 Electronic entropic energy: -0.23881058695635 Fermi energy: 0.08731422738387 Total energy: -4911.51989760834567 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.519896154052731 MD| *************************************************************************** MD| Step number 1150 MD| Time [fs] 2300.000000 MD| Conserved quantity [hartree] -0.491119656645E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 454.077954 596.250655 MD| Energy drift per atom [K] 0.255370698072E+03 0.270666806859E+03 MD| Potential energy [hartree] -0.491151989615E+04 -0.491156429469E+04 MD| Kinetic energy [hartree] 0.323329702360E+00 0.375085910379E+00 MD| Temperature [K] 861.597662 999.515791 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.6 0.02249780 -4911.5232835654 -4.91E+03 2 Broy./Diag. 0.40E+00 7.0 0.09114251 -4911.4947065350 2.86E-02 3 Broy./Diag. 0.40E+00 7.4 0.10255769 -4911.6731948676 -1.78E-01 4 Broy./Diag. 0.40E+00 8.1 0.04399805 -4911.4679995274 2.05E-01 5 Broy./Diag. 0.40E+00 7.1 0.01193369 -4911.5396250355 -7.16E-02 6 Broy./Diag. 0.40E+00 9.6 0.00558579 -4911.5171497007 2.25E-02 7 Broy./Diag. 0.40E+00 7.1 0.00421569 -4911.5532656295 -3.61E-02 8 Broy./Diag. 0.40E+00 8.6 0.00209617 -4911.5119269779 4.13E-02 9 Broy./Diag. 0.40E+00 10.5 0.00089567 -4911.5260300439 -1.41E-02 10 Broy./Diag. 0.40E+00 7.0 0.00103881 -4911.5284956703 -2.47E-03 11 Broy./Diag. 0.40E+00 8.5 0.00065611 -4911.5251850960 3.31E-03 12 Broy./Diag. 0.40E+00 7.3 0.00026937 -4911.5264789588 -1.29E-03 13 Broy./Diag. 0.40E+00 7.7 0.00019533 -4911.5259785206 5.00E-04 14 Broy./Diag. 0.40E+00 7.3 0.00014938 -4911.5263765299 -3.98E-04 15 Broy./Diag. 0.40E+00 9.8 0.00012620 -4911.5250223307 1.35E-03 16 Broy./Diag. 0.40E+00 7.2 0.00017682 -4911.5259926120 -9.70E-04 17 Broy./Diag. 0.40E+00 9.4 0.00019348 -4911.5260090540 -1.64E-05 18 Broy./Diag. 0.40E+00 9.6 0.00012754 -4911.5250484898 9.61E-04 19 Broy./Diag. 0.40E+00 7.0 0.00006542 -4911.5252702042 -2.22E-04 20 Broy./Diag. 0.40E+00 7.3 0.00005864 -4911.5252861886 -1.60E-05 21 Broy./Diag. 0.40E+00 7.1 0.00004000 -4911.5256219878 -3.36E-04 22 Broy./Diag. 0.40E+00 7.5 0.00003965 -4911.5251304184 4.92E-04 23 Broy./Diag. 0.40E+00 7.3 0.00005896 -4911.5251936866 -6.33E-05 24 Broy./Diag. 0.40E+00 6.9 0.00004233 -4911.5254353512 -2.42E-04 25 Broy./Diag. 0.40E+00 6.9 0.00001821 -4911.5252753834 1.60E-04 26 Broy./Diag. 0.40E+00 8.0 0.00002027 -4911.5252619002 1.35E-05 27 Broy./Diag. 0.40E+00 7.3 0.00001466 -4911.5252048008 5.71E-05 28 Broy./Diag. 0.40E+00 6.7 0.00001393 -4911.5253211517 -1.16E-04 29 Broy./Diag. 0.40E+00 7.3 0.00002408 -4911.5252590144 6.21E-05 30 Broy./Diag. 0.40E+00 7.1 0.00002221 -4911.5251758839 8.31E-05 31 Broy./Diag. 0.40E+00 7.1 0.00001159 -4911.5252536881 -7.78E-05 32 Broy./Diag. 0.40E+00 7.3 0.00001260 -4911.5252345666 1.91E-05 33 Broy./Diag. 0.40E+00 7.5 0.00001127 -4911.5252432353 -8.67E-06 34 Broy./Diag. 0.40E+00 7.9 0.00000652 -4911.5251977605 4.55E-05 35 Broy./Diag. 0.40E+00 7.1 0.00001001 -4911.5252188459 -2.11E-05 36 Broy./Diag. 0.40E+00 7.1 0.00000956 -4911.5252331347 -1.43E-05 37 Broy./Diag. 0.40E+00 7.5 0.00000580 -4911.5251957613 3.74E-05 38 Broy./Diag. 0.40E+00 6.9 0.00000573 -4911.5252121489 -1.64E-05 39 Broy./Diag. 0.40E+00 7.3 0.00000746 -4911.5252036568 8.49E-06 40 Broy./Diag. 0.40E+00 7.3 0.00000394 -4911.5252108186 -7.16E-06 41 Broy./Diag. 0.40E+00 7.3 0.00000580 -4911.5251958017 1.50E-05 42 Broy./Diag. 0.40E+00 7.5 0.00000580 -4911.5251919772 3.82E-06 43 Broy./Diag. 0.40E+00 8.4 0.00000339 -4911.5252108091 -1.88E-05 44 Broy./Diag. 0.40E+00 7.3 0.00000285 -4911.5251908098 2.00E-05 45 Broy./Diag. 0.40E+00 7.3 0.00000378 -4911.5251950973 -4.29E-06 46 Broy./Diag. 0.40E+00 7.1 0.00000189 -4911.5251944008 6.97E-07 47 Broy./Diag. 0.40E+00 6.7 0.00000290 -4911.5251965416 -2.14E-06 48 Broy./Diag. 0.40E+00 7.7 0.00000315 -4911.5251930927 3.45E-06 49 Broy./Diag. 0.40E+00 7.3 0.00000217 -4911.5251830622 1.00E-05 50 Broy./Diag. 0.40E+00 6.9 0.00000186 -4911.5251952867 -1.22E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000235 -4911.5251908182 4.47E-06 52 Broy./Diag. 0.40E+00 7.1 0.00000105 -4911.5251877975 3.02E-06 53 Broy./Diag. 0.40E+00 7.7 0.00000149 -4911.5251861576 1.64E-06 54 Broy./Diag. 0.40E+00 7.4 0.00000165 -4911.5251879408 -1.78E-06 55 Broy./Diag. 0.40E+00 7.7 0.00000109 -4911.5251915699 -3.63E-06 56 Broy./Diag. 0.40E+00 6.7 0.00000102 -4911.5251840046 7.57E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000137 -4911.5251859908 -1.99E-06 58 Broy./Diag. 0.40E+00 6.9 0.00000075 -4911.5251873007 -1.31E-06 *** SCF run converged in 58 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008329060028 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.93187836830657 Hartree energy: 1781.38153737985112 Exchange-correlation energy: -779.50953914397826 Electronic entropic energy: -0.23872468209459 Fermi energy: 0.08731179247849 Total energy: -4911.52518730066822 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.525182464582940 MD| *************************************************************************** MD| Step number 1151 MD| Time [fs] 2302.000000 MD| Conserved quantity [hartree] -0.491118175538E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 445.431886 596.119623 MD| Energy drift per atom [K] 0.286140174139E+03 0.270680250271E+03 MD| Potential energy [hartree] -0.491152518246E+04 -0.491156426071E+04 MD| Kinetic energy [hartree] 0.343427082725E+00 0.375058404882E+00 MD| Temperature [K] 915.152457 999.442496 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.02574408 -4911.5279230871 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.06894703 -4911.5033878628 2.45E-02 3 Broy./Diag. 0.40E+00 6.8 0.08039074 -4911.6422219569 -1.39E-01 4 Broy./Diag. 0.40E+00 7.2 0.04393118 -4911.4838071842 1.58E-01 5 Broy./Diag. 0.40E+00 7.4 0.01786777 -4911.5499026392 -6.61E-02 6 Broy./Diag. 0.40E+00 7.1 0.00655942 -4911.5196992400 3.02E-02 7 Broy./Diag. 0.40E+00 7.1 0.00439713 -4911.5584227484 -3.87E-02 8 Broy./Diag. 0.40E+00 7.1 0.00168784 -4911.5216727441 3.68E-02 9 Broy./Diag. 0.40E+00 6.9 0.00140763 -4911.5264205331 -4.75E-03 10 Broy./Diag. 0.40E+00 7.7 0.00171612 -4911.5366395421 -1.02E-02 11 Broy./Diag. 0.40E+00 7.3 0.00124498 -4911.5311485433 5.49E-03 12 Broy./Diag. 0.40E+00 7.3 0.00040916 -4911.5306065531 5.42E-04 13 Broy./Diag. 0.40E+00 7.3 0.00032168 -4911.5298330025 7.74E-04 14 Broy./Diag. 0.40E+00 6.8 0.00025061 -4911.5316669145 -1.83E-03 15 Broy./Diag. 0.40E+00 7.0 0.00014548 -4911.5299137762 1.75E-03 16 Broy./Diag. 0.40E+00 7.3 0.00026020 -4911.5298006408 1.13E-04 17 Broy./Diag. 0.40E+00 7.3 0.00036788 -4911.5314092521 -1.61E-03 18 Broy./Diag. 0.40E+00 7.1 0.00021563 -4911.5309592364 4.50E-04 19 Broy./Diag. 0.40E+00 7.1 0.00011157 -4911.5302378061 7.21E-04 20 Broy./Diag. 0.40E+00 7.5 0.00012293 -4911.5296228313 6.15E-04 21 Broy./Diag. 0.40E+00 7.5 0.00006798 -4911.5305199019 -8.97E-04 22 Broy./Diag. 0.40E+00 6.9 0.00005886 -4911.5304525816 6.73E-05 23 Broy./Diag. 0.40E+00 7.3 0.00008025 -4911.5300099466 4.43E-04 24 Broy./Diag. 0.40E+00 7.5 0.00006683 -4911.5301474172 -1.37E-04 25 Broy./Diag. 0.40E+00 7.1 0.00004518 -4911.5303241058 -1.77E-04 26 Broy./Diag. 0.40E+00 7.3 0.00004909 -4911.5304315703 -1.07E-04 27 Broy./Diag. 0.40E+00 6.9 0.00004184 -4911.5300060804 4.25E-04 28 Broy./Diag. 0.40E+00 7.0 0.00004392 -4911.5300796948 -7.36E-05 29 Broy./Diag. 0.40E+00 6.8 0.00005421 -4911.5303653135 -2.86E-04 30 Broy./Diag. 0.40E+00 7.3 0.00003845 -4911.5301866738 1.79E-04 31 Broy./Diag. 0.40E+00 7.1 0.00002513 -4911.5301039765 8.27E-05 32 Broy./Diag. 0.40E+00 6.9 0.00001635 -4911.5300593493 4.46E-05 33 Broy./Diag. 0.40E+00 7.0 0.00001511 -4911.5301894880 -1.30E-04 34 Broy./Diag. 0.40E+00 6.7 0.00001386 -4911.5301455859 4.39E-05 35 Broy./Diag. 0.40E+00 7.3 0.00002226 -4911.5300541619 9.14E-05 36 Broy./Diag. 0.40E+00 7.3 0.00002292 -4911.5301324570 -7.83E-05 37 Broy./Diag. 0.40E+00 7.3 0.00002006 -4911.5301573321 -2.49E-05 38 Broy./Diag. 0.40E+00 6.9 0.00001086 -4911.5301457639 1.16E-05 39 Broy./Diag. 0.40E+00 7.1 0.00001022 -4911.5300569791 8.88E-05 40 Broy./Diag. 0.40E+00 7.3 0.00000739 -4911.5300934375 -3.65E-05 41 Broy./Diag. 0.40E+00 7.1 0.00000967 -4911.5301350504 -4.16E-05 42 Broy./Diag. 0.40E+00 7.7 0.00000776 -4911.5300918557 4.32E-05 43 Broy./Diag. 0.40E+00 7.3 0.00000785 -4911.5300875591 4.30E-06 44 Broy./Diag. 0.40E+00 7.3 0.00000551 -4911.5300927935 -5.23E-06 45 Broy./Diag. 0.40E+00 7.3 0.00000576 -4911.5301244413 -3.16E-05 46 Broy./Diag. 0.40E+00 7.3 0.00000428 -4911.5300902782 3.42E-05 47 Broy./Diag. 0.40E+00 7.1 0.00000707 -4911.5300711329 1.91E-05 48 Broy./Diag. 0.40E+00 7.2 0.00000583 -4911.5301035438 -3.24E-05 49 Broy./Diag. 0.40E+00 6.7 0.00000453 -4911.5300980524 5.49E-06 50 Broy./Diag. 0.40E+00 7.9 0.00000290 -4911.5300914539 6.60E-06 51 Broy./Diag. 0.40E+00 7.3 0.00000217 -4911.5300796081 1.18E-05 52 Broy./Diag. 0.40E+00 7.9 0.00000187 -4911.5300924978 -1.29E-05 53 Broy./Diag. 0.40E+00 7.3 0.00000298 -4911.5300960705 -3.57E-06 54 Broy./Diag. 0.40E+00 7.3 0.00000300 -4911.5300798361 1.62E-05 55 Broy./Diag. 0.40E+00 7.5 0.00000297 -4911.5300840526 -4.22E-06 56 Broy./Diag. 0.40E+00 6.6 0.00000247 -4911.5300882995 -4.25E-06 57 Broy./Diag. 0.40E+00 7.5 0.00000149 -4911.5300925454 -4.25E-06 58 Broy./Diag. 0.40E+00 6.8 0.00000115 -4911.5300823100 1.02E-05 59 Broy./Diag. 0.40E+00 7.3 0.00000145 -4911.5300809376 1.37E-06 60 Broy./Diag. 0.40E+00 7.1 0.00000143 -4911.5300887051 -7.77E-06 61 Broy./Diag. 0.40E+00 7.3 0.00000112 -4911.5300855374 3.17E-06 62 Broy./Diag. 0.40E+00 7.2 0.00000116 -4911.5300831702 2.37E-06 63 Broy./Diag. 0.40E+00 7.2 0.00000075 -4911.5300818325 1.34E-06 *** SCF run converged in 63 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008312157314 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.91702117446175 Hartree energy: 1781.38728795299812 Exchange-correlation energy: -779.50544475067932 Electronic entropic energy: -0.23860684579747 Fermi energy: 0.08730899670127 Total energy: -4911.53008183246038 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.530082292468251 MD| *************************************************************************** MD| Step number 1152 MD| Time [fs] 2304.000000 MD| Conserved quantity [hartree] -0.491118095093E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 461.441318 596.002714 MD| Energy drift per atom [K] 0.287811401551E+03 0.270695121062E+03 MD| Potential energy [hartree] -0.491153008229E+04 -0.491156423104E+04 MD| Kinetic energy [hartree] 0.349131365839E+00 0.375035898771E+00 MD| Temperature [K] 930.353031 999.382522 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.02782706 -4911.5314518027 -4.91E+03 2 Broy./Diag. 0.40E+00 6.7 0.05999108 -4911.5219316203 9.52E-03 3 Broy./Diag. 0.40E+00 7.8 0.06425110 -4911.5899186946 -6.80E-02 4 Broy./Diag. 0.40E+00 7.3 0.02576414 -4911.5231065758 6.68E-02 5 Broy./Diag. 0.40E+00 6.9 0.01720507 -4911.5351640793 -1.21E-02 6 Broy./Diag. 0.40E+00 7.3 0.01075306 -4911.5256932928 9.47E-03 7 Broy./Diag. 0.40E+00 7.3 0.00536249 -4911.5654174283 -3.97E-02 8 Broy./Diag. 0.40E+00 7.0 0.00176179 -4911.5246687140 4.07E-02 9 Broy./Diag. 0.40E+00 7.4 0.00190508 -4911.5297512666 -5.08E-03 10 Broy./Diag. 0.40E+00 7.0 0.00122276 -4911.5417145812 -1.20E-02 11 Broy./Diag. 0.40E+00 7.5 0.00100198 -4911.5368004652 4.91E-03 12 Broy./Diag. 0.40E+00 6.9 0.00072564 -4911.5344717003 2.33E-03 13 Broy./Diag. 0.40E+00 6.7 0.00051224 -4911.5330188038 1.45E-03 14 Broy./Diag. 0.40E+00 6.9 0.00021395 -4911.5358723282 -2.85E-03 15 Broy./Diag. 0.40E+00 7.6 0.00022892 -4911.5342453835 1.63E-03 16 Broy./Diag. 0.40E+00 7.5 0.00022732 -4911.5334504694 7.95E-04 17 Broy./Diag. 0.40E+00 7.1 0.00030837 -4911.5350100658 -1.56E-03 18 Broy./Diag. 0.40E+00 7.3 0.00028298 -4911.5352134331 -2.03E-04 19 Broy./Diag. 0.40E+00 6.6 0.00021226 -4911.5344743142 7.39E-04 20 Broy./Diag. 0.40E+00 7.1 0.00011849 -4911.5333044792 1.17E-03 21 Broy./Diag. 0.40E+00 7.3 0.00011853 -4911.5342467192 -9.42E-04 22 Broy./Diag. 0.40E+00 7.1 0.00007417 -4911.5344893243 -2.43E-04 23 Broy./Diag. 0.40E+00 7.1 0.00007560 -4911.5339542087 5.35E-04 24 Broy./Diag. 0.40E+00 7.3 0.00008450 -4911.5339245894 2.96E-05 25 Broy./Diag. 0.40E+00 7.3 0.00008088 -4911.5341149177 -1.90E-04 26 Broy./Diag. 0.40E+00 7.5 0.00005722 -4911.5344724047 -3.57E-04 27 Broy./Diag. 0.40E+00 6.8 0.00006955 -4911.5339042983 5.68E-04 28 Broy./Diag. 0.40E+00 7.4 0.00006213 -4911.5338125343 9.18E-05 29 Broy./Diag. 0.40E+00 6.8 0.00005251 -4911.5341769432 -3.64E-04 30 Broy./Diag. 0.40E+00 7.2 0.00005239 -4911.5341063523 7.06E-05 31 Broy./Diag. 0.40E+00 7.1 0.00003804 -4911.5339801828 1.26E-04 32 Broy./Diag. 0.40E+00 7.2 0.00002185 -4911.5338138630 1.66E-04 33 Broy./Diag. 0.40E+00 7.1 0.00002809 -4911.5340137960 -2.00E-04 34 Broy./Diag. 0.40E+00 7.3 0.00002556 -4911.5340464562 -3.27E-05 35 Broy./Diag. 0.40E+00 7.5 0.00002115 -4911.5338882605 1.58E-04 36 Broy./Diag. 0.40E+00 7.3 0.00003073 -4911.5339197729 -3.15E-05 37 Broy./Diag. 0.40E+00 7.1 0.00002532 -4911.5339765256 -5.68E-05 38 Broy./Diag. 0.40E+00 7.1 0.00001514 -4911.5340325305 -5.60E-05 39 Broy./Diag. 0.40E+00 6.7 0.00001243 -4911.5338914353 1.41E-04 40 Broy./Diag. 0.40E+00 7.1 0.00001401 -4911.5338915089 -7.35E-08 41 Broy./Diag. 0.40E+00 7.3 0.00000833 -4911.5339640061 -7.25E-05 42 Broy./Diag. 0.40E+00 6.9 0.00001078 -4911.5339348427 2.92E-05 43 Broy./Diag. 0.40E+00 7.1 0.00000972 -4911.5339162437 1.86E-05 44 Broy./Diag. 0.40E+00 6.9 0.00000714 -4911.5338970742 1.92E-05 45 Broy./Diag. 0.40E+00 7.2 0.00000588 -4911.5339570685 -6.00E-05 46 Broy./Diag. 0.40E+00 6.8 0.00000964 -4911.5339357348 2.13E-05 47 Broy./Diag. 0.40E+00 7.0 0.00000650 -4911.5338931705 4.26E-05 48 Broy./Diag. 0.40E+00 7.5 0.00000740 -4911.5339154516 -2.23E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000542 -4911.5339196047 -4.15E-06 50 Broy./Diag. 0.40E+00 7.1 0.00000325 -4911.5339247889 -5.18E-06 51 Broy./Diag. 0.40E+00 6.6 0.00000269 -4911.5338993088 2.55E-05 52 Broy./Diag. 0.40E+00 6.9 0.00000421 -4911.5339094531 -1.01E-05 53 Broy./Diag. 0.40E+00 7.1 0.00000366 -4911.5339240644 -1.46E-05 54 Broy./Diag. 0.40E+00 7.1 0.00000401 -4911.5339074412 1.66E-05 55 Broy./Diag. 0.40E+00 7.0 0.00000353 -4911.5339059339 1.51E-06 56 Broy./Diag. 0.40E+00 7.5 0.00000221 -4911.5339029712 2.96E-06 57 Broy./Diag. 0.40E+00 7.0 0.00000205 -4911.5339162172 -1.32E-05 58 Broy./Diag. 0.40E+00 6.9 0.00000194 -4911.5339081061 8.11E-06 59 Broy./Diag. 0.40E+00 6.9 0.00000165 -4911.5339021211 5.99E-06 60 Broy./Diag. 0.40E+00 7.3 0.00000184 -4911.5339089175 -6.80E-06 61 Broy./Diag. 0.40E+00 8.1 0.00000165 -4911.5339075330 1.38E-06 62 Broy./Diag. 0.40E+00 7.3 0.00000123 -4911.5339078938 -3.61E-07 63 Broy./Diag. 0.40E+00 7.0 0.00000119 -4911.5339020314 5.86E-06 64 Broy./Diag. 0.40E+00 6.9 0.00000130 -4911.5339064214 -4.39E-06 65 Broy./Diag. 0.40E+00 7.7 0.00000106 -4911.5339088279 -2.41E-06 66 Broy./Diag. 0.40E+00 7.5 0.00000118 -4911.5339034690 5.36E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000101 -4911.5339046958 -1.23E-06 68 Broy./Diag. 0.40E+00 6.9 0.00000071 -4911.5339039596 7.36E-07 *** SCF run converged in 68 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008300395090 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.90889252676516 Hartree energy: 1781.38944946003699 Exchange-correlation energy: -779.50342843688918 Electronic entropic energy: -0.23847801365744 Fermi energy: 0.08732018828709 Total energy: -4911.53390395964198 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.533902953752659 MD| *************************************************************************** MD| Step number 1153 MD| Time [fs] 2306.000000 MD| Conserved quantity [hartree] -0.491117409500E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 494.172095 595.914396 MD| Energy drift per atom [K] 0.302054356218E+03 0.270722319011E+03 MD| Potential energy [hartree] -0.491153390295E+04 -0.491156420474E+04 MD| Kinetic energy [hartree] 0.359807957844E+00 0.375022691537E+00 MD| Temperature [K] 958.803639 999.347328 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.6 0.03089701 -4911.5336142314 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.07986375 -4911.5684442303 -3.48E-02 3 Broy./Diag. 0.40E+00 7.1 0.07969619 -4911.4451912597 1.23E-01 4 Broy./Diag. 0.40E+00 7.1 0.02679754 -4911.6020603289 -1.57E-01 5 Broy./Diag. 0.40E+00 6.7 0.01204418 -4911.5061008861 9.60E-02 6 Broy./Diag. 0.40E+00 7.7 0.00989416 -4911.5574442831 -5.13E-02 7 Broy./Diag. 0.40E+00 6.7 0.00590450 -4911.5510324204 6.41E-03 8 Broy./Diag. 0.40E+00 6.8 0.00306467 -4911.5319761573 1.91E-02 9 Broy./Diag. 0.40E+00 7.2 0.00250450 -4911.5290767131 2.90E-03 10 Broy./Diag. 0.40E+00 7.3 0.00150016 -4911.5430090847 -1.39E-02 11 Broy./Diag. 0.40E+00 7.1 0.00103205 -4911.5427939886 2.15E-04 12 Broy./Diag. 0.40E+00 7.0 0.00063974 -4911.5355826631 7.21E-03 13 Broy./Diag. 0.40E+00 7.7 0.00048219 -4911.5366972813 -1.11E-03 14 Broy./Diag. 0.40E+00 7.1 0.00034102 -4911.5377762933 -1.08E-03 15 Broy./Diag. 0.40E+00 7.0 0.00026866 -4911.5373085241 4.68E-04 16 Broy./Diag. 0.40E+00 7.3 0.00031443 -4911.5356441321 1.66E-03 17 Broy./Diag. 0.40E+00 8.2 0.00028584 -4911.5362862363 -6.42E-04 18 Broy./Diag. 0.40E+00 7.5 0.00028616 -4911.5379390451 -1.65E-03 19 Broy./Diag. 0.40E+00 6.9 0.00019875 -4911.5367304822 1.21E-03 20 Broy./Diag. 0.40E+00 6.9 0.00015336 -4911.5361143833 6.16E-04 21 Broy./Diag. 0.40E+00 7.1 0.00013488 -4911.5363468901 -2.33E-04 22 Broy./Diag. 0.40E+00 7.1 0.00010528 -4911.5369731578 -6.26E-04 23 Broy./Diag. 0.40E+00 6.9 0.00009441 -4911.5365012999 4.72E-04 24 Broy./Diag. 0.40E+00 6.9 0.00009814 -4911.5359789884 5.22E-04 25 Broy./Diag. 0.40E+00 7.3 0.00008350 -4911.5364332445 -4.54E-04 26 Broy./Diag. 0.40E+00 7.4 0.00006796 -4911.5366412055 -2.08E-04 27 Broy./Diag. 0.40E+00 6.9 0.00007493 -4911.5363930354 2.48E-04 28 Broy./Diag. 0.40E+00 7.3 0.00007402 -4911.5360696085 3.23E-04 29 Broy./Diag. 0.40E+00 7.1 0.00005062 -4911.5363460449 -2.76E-04 30 Broy./Diag. 0.40E+00 7.4 0.00005339 -4911.5365721572 -2.26E-04 31 Broy./Diag. 0.40E+00 7.5 0.00004296 -4911.5362651117 3.07E-04 32 Broy./Diag. 0.40E+00 7.3 0.00002527 -4911.5361869328 7.82E-05 33 Broy./Diag. 0.40E+00 6.9 0.00003749 -4911.5362865731 -9.96E-05 34 Broy./Diag. 0.40E+00 7.1 0.00003932 -4911.5364373119 -1.51E-04 35 Broy./Diag. 0.40E+00 7.1 0.00002386 -4911.5362548566 1.82E-04 36 Broy./Diag. 0.40E+00 6.9 0.00003007 -4911.5361598614 9.50E-05 37 Broy./Diag. 0.40E+00 7.1 0.00002933 -4911.5363359434 -1.76E-04 38 Broy./Diag. 0.40E+00 7.6 0.00001681 -4911.5363554645 -1.95E-05 39 Broy./Diag. 0.40E+00 7.1 0.00001874 -4911.5362709045 8.46E-05 40 Broy./Diag. 0.40E+00 6.9 0.00001842 -4911.5362130321 5.79E-05 41 Broy./Diag. 0.40E+00 7.5 0.00001166 -4911.5362905078 -7.75E-05 42 Broy./Diag. 0.40E+00 7.2 0.00001255 -4911.5362964423 -5.93E-06 43 Broy./Diag. 0.40E+00 7.3 0.00001454 -4911.5362257455 7.07E-05 44 Broy./Diag. 0.40E+00 7.3 0.00000958 -4911.5362352753 -9.53E-06 45 Broy./Diag. 0.40E+00 7.3 0.00001165 -4911.5362725422 -3.73E-05 46 Broy./Diag. 0.40E+00 7.1 0.00001209 -4911.5362881597 -1.56E-05 47 Broy./Diag. 0.40E+00 6.8 0.00000955 -4911.5362342073 5.40E-05 48 Broy./Diag. 0.40E+00 7.7 0.00000619 -4911.5362331360 1.07E-06 49 Broy./Diag. 0.40E+00 7.3 0.00000722 -4911.5362670858 -3.39E-05 50 Broy./Diag. 0.40E+00 9.9 0.00000476 -4911.5362538258 1.33E-05 51 Broy./Diag. 0.40E+00 7.4 0.00000395 -4911.5362390667 1.48E-05 52 Broy./Diag. 0.40E+00 8.9 0.00000542 -4911.5362388669 2.00E-07 53 Broy./Diag. 0.40E+00 9.4 0.00000641 -4911.5362607128 -2.18E-05 54 Broy./Diag. 0.40E+00 7.3 0.00000379 -4911.5362536644 7.05E-06 55 Broy./Diag. 0.40E+00 6.7 0.00000498 -4911.5362308263 2.28E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000314 -4911.5362435122 -1.27E-05 57 Broy./Diag. 0.40E+00 7.3 0.00000227 -4911.5362508031 -7.29E-06 58 Broy./Diag. 0.40E+00 7.2 0.00000199 -4911.5362483117 2.49E-06 59 Broy./Diag. 0.40E+00 7.8 0.00000283 -4911.5362386826 9.63E-06 60 Broy./Diag. 0.40E+00 8.3 0.00000127 -4911.5362423616 -3.68E-06 61 Broy./Diag. 0.40E+00 9.3 0.00000251 -4911.5362491262 -6.76E-06 62 Broy./Diag. 0.40E+00 7.3 0.00000202 -4911.5362415686 7.56E-06 63 Broy./Diag. 0.40E+00 11.1 0.00000167 -4911.5362378913 3.68E-06 64 Broy./Diag. 0.40E+00 7.5 0.00000133 -4911.5362405909 -2.70E-06 65 Broy./Diag. 0.40E+00 7.4 0.00000196 -4911.5362462302 -5.64E-06 66 Broy./Diag. 0.40E+00 6.9 0.00000074 -4911.5362424516 3.78E-06 *** SCF run converged in 66 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008293271218 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.90739763751299 Hartree energy: 1781.38832687199124 Exchange-correlation energy: -779.50323623865802 Electronic entropic energy: -0.23839112381028 Fermi energy: 0.08733973158411 Total energy: -4911.53624245158790 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.536239566345103 MD| *************************************************************************** MD| Step number 1154 MD| Time [fs] 2308.000000 MD| Conserved quantity [hartree] -0.491117062537E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 498.008003 595.829555 MD| Energy drift per atom [K] 0.309262377858E+03 0.270755715942E+03 MD| Potential energy [hartree] -0.491153623957E+04 -0.491156418050E+04 MD| Kinetic energy [hartree] 0.365614194412E+00 0.375014538593E+00 MD| Temperature [K] 974.275895 999.325602 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.03089979 -4911.5343881006 -4.91E+03 2 Broy./Diag. 0.40E+00 10.0 0.09362600 -4911.6025778073 -6.82E-02 3 Broy./Diag. 0.40E+00 8.1 0.08614260 -4911.3314133385 2.71E-01 4 Broy./Diag. 0.40E+00 8.3 0.02819850 -4911.6332912494 -3.02E-01 5 Broy./Diag. 0.40E+00 10.4 0.01842692 -4911.5019986151 1.31E-01 6 Broy./Diag. 0.40E+00 6.7 0.01046189 -4911.5500657902 -4.81E-02 7 Broy./Diag. 0.40E+00 6.9 0.00449774 -4911.5530329117 -2.97E-03 8 Broy./Diag. 0.40E+00 7.5 0.00230693 -4911.5330947099 1.99E-02 9 Broy./Diag. 0.40E+00 7.1 0.00269159 -4911.5290755807 4.02E-03 10 Broy./Diag. 0.40E+00 7.3 0.00151350 -4911.5418752350 -1.28E-02 11 Broy./Diag. 0.40E+00 6.9 0.00145175 -4911.5444165014 -2.54E-03 12 Broy./Diag. 0.40E+00 7.8 0.00081828 -4911.5363198462 8.10E-03 13 Broy./Diag. 0.40E+00 8.3 0.00036072 -4911.5367965754 -4.77E-04 14 Broy./Diag. 0.40E+00 7.3 0.00027623 -4911.5382456339 -1.45E-03 15 Broy./Diag. 0.40E+00 7.3 0.00030404 -4911.5379383092 3.07E-04 16 Broy./Diag. 0.40E+00 7.1 0.00029197 -4911.5363787399 1.56E-03 17 Broy./Diag. 0.40E+00 7.3 0.00034322 -4911.5364979613 -1.19E-04 18 Broy./Diag. 0.40E+00 7.3 0.00033014 -4911.5384374412 -1.94E-03 19 Broy./Diag. 0.40E+00 6.9 0.00020047 -4911.5376649886 7.72E-04 20 Broy./Diag. 0.40E+00 6.9 0.00014725 -4911.5368056147 8.59E-04 21 Broy./Diag. 0.40E+00 7.1 0.00015847 -4911.5369630847 -1.57E-04 22 Broy./Diag. 0.40E+00 7.5 0.00010969 -4911.5375914494 -6.28E-04 23 Broy./Diag. 0.40E+00 6.9 0.00011591 -4911.5372561292 3.35E-04 24 Broy./Diag. 0.40E+00 7.3 0.00013348 -4911.5366094137 6.47E-04 25 Broy./Diag. 0.40E+00 7.1 0.00008170 -4911.5370304867 -4.21E-04 26 Broy./Diag. 0.40E+00 7.1 0.00007558 -4911.5373064053 -2.76E-04 27 Broy./Diag. 0.40E+00 7.4 0.00008115 -4911.5371374793 1.69E-04 28 Broy./Diag. 0.40E+00 7.4 0.00007654 -4911.5368052366 3.32E-04 29 Broy./Diag. 0.40E+00 7.3 0.00005201 -4911.5370101775 -2.05E-04 30 Broy./Diag. 0.40E+00 7.8 0.00006658 -4911.5372910420 -2.81E-04 31 Broy./Diag. 0.40E+00 7.1 0.00004062 -4911.5370226921 2.68E-04 32 Broy./Diag. 0.40E+00 6.7 0.00002616 -4911.5369118193 1.11E-04 33 Broy./Diag. 0.40E+00 7.2 0.00003688 -4911.5370159016 -1.04E-04 34 Broy./Diag. 0.40E+00 6.9 0.00004661 -4911.5371616893 -1.46E-04 35 Broy./Diag. 0.40E+00 7.7 0.00002555 -4911.5370019221 1.60E-04 36 Broy./Diag. 0.40E+00 7.1 0.00004260 -4911.5368732466 1.29E-04 37 Broy./Diag. 0.40E+00 7.7 0.00002854 -4911.5370576962 -1.84E-04 38 Broy./Diag. 0.40E+00 7.0 0.00001526 -4911.5371016763 -4.40E-05 39 Broy./Diag. 0.40E+00 7.1 0.00001851 -4911.5370159033 8.58E-05 40 Broy./Diag. 0.40E+00 7.3 0.00002276 -4911.5369611152 5.48E-05 41 Broy./Diag. 0.40E+00 7.1 0.00001274 -4911.5370327826 -7.17E-05 42 Broy./Diag. 0.40E+00 7.7 0.00001897 -4911.5370524047 -1.96E-05 43 Broy./Diag. 0.40E+00 7.3 0.00001679 -4911.5369704579 8.19E-05 44 Broy./Diag. 0.40E+00 7.5 0.00001088 -4911.5369657545 4.70E-06 45 Broy./Diag. 0.40E+00 7.4 0.00001165 -4911.5370184350 -5.27E-05 46 Broy./Diag. 0.40E+00 6.9 0.00001544 -4911.5370386909 -2.03E-05 47 Broy./Diag. 0.40E+00 7.3 0.00000974 -4911.5369874108 5.13E-05 48 Broy./Diag. 0.40E+00 7.6 0.00000927 -4911.5369774525 9.96E-06 49 Broy./Diag. 0.40E+00 7.0 0.00000785 -4911.5370185185 -4.11E-05 50 Broy./Diag. 0.40E+00 6.9 0.00000566 -4911.5370105141 8.00E-06 51 Broy./Diag. 0.40E+00 7.1 0.00000501 -4911.5369877281 2.28E-05 52 Broy./Diag. 0.40E+00 7.0 0.00000799 -4911.5369870007 7.27E-07 53 Broy./Diag. 0.40E+00 6.9 0.00000704 -4911.5370120316 -2.50E-05 54 Broy./Diag. 0.40E+00 7.1 0.00000628 -4911.5370112257 8.06E-07 55 Broy./Diag. 0.40E+00 7.2 0.00000602 -4911.5369822711 2.90E-05 56 Broy./Diag. 0.40E+00 7.0 0.00000363 -4911.5369917308 -9.46E-06 57 Broy./Diag. 0.40E+00 7.3 0.00000272 -4911.5370044594 -1.27E-05 58 Broy./Diag. 0.40E+00 7.1 0.00000297 -4911.5370027705 1.69E-06 59 Broy./Diag. 0.40E+00 7.2 0.00000319 -4911.5369924113 1.04E-05 60 Broy./Diag. 0.40E+00 7.2 0.00000240 -4911.5369934539 -1.04E-06 61 Broy./Diag. 0.40E+00 6.7 0.00000311 -4911.5370044386 -1.10E-05 62 Broy./Diag. 0.40E+00 6.9 0.00000241 -4911.5369977884 6.65E-06 63 Broy./Diag. 0.40E+00 7.5 0.00000194 -4911.5369904552 7.33E-06 64 Broy./Diag. 0.40E+00 7.1 0.00000203 -4911.5369934968 -3.04E-06 65 Broy./Diag. 0.40E+00 7.1 0.00000210 -4911.5370000627 -6.57E-06 66 Broy./Diag. 0.40E+00 6.9 0.00000127 -4911.5369981658 1.90E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000155 -4911.5369921078 6.06E-06 68 Broy./Diag. 0.40E+00 6.9 0.00000087 -4911.5369958822 -3.77E-06 *** SCF run converged in 68 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008292634089 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.91254216717334 Hartree energy: 1781.38406217653232 Exchange-correlation energy: -779.50490868435213 Electronic entropic energy: -0.23835196955794 Fermi energy: 0.08736356169422 Total energy: -4911.53699588217842 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.536994997492002 MD| *************************************************************************** MD| Step number 1155 MD| Time [fs] 2310.000000 MD| Conserved quantity [hartree] -0.491118514900E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 506.532433 595.752242 MD| Energy drift per atom [K] 0.279090051245E+03 0.270762931817E+03 MD| Potential energy [hartree] -0.491153699500E+04 -0.491156415697E+04 MD| Kinetic energy [hartree] 0.351845997156E+00 0.374994479250E+00 MD| Temperature [K] 937.586885 999.272149 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.02680125 -4911.5335728830 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.08556928 -4911.6214393628 -8.79E-02 3 Broy./Diag. 0.40E+00 6.9 0.08030477 -4911.2501348021 3.71E-01 4 Broy./Diag. 0.40E+00 6.9 0.03385703 -4911.6738345421 -4.24E-01 5 Broy./Diag. 0.40E+00 7.1 0.01966854 -4911.4958861789 1.78E-01 6 Broy./Diag. 0.40E+00 7.2 0.00944850 -4911.5451870581 -4.93E-02 7 Broy./Diag. 0.40E+00 6.9 0.00359281 -4911.5540355835 -8.85E-03 8 Broy./Diag. 0.40E+00 7.3 0.00215183 -4911.5277829797 2.63E-02 9 Broy./Diag. 0.40E+00 7.1 0.00183772 -4911.5313031361 -3.52E-03 10 Broy./Diag. 0.40E+00 6.7 0.00124568 -4911.5389106038 -7.61E-03 11 Broy./Diag. 0.40E+00 7.1 0.00125648 -4911.5425395208 -3.63E-03 12 Broy./Diag. 0.40E+00 6.9 0.00074292 -4911.5350064463 7.53E-03 13 Broy./Diag. 0.40E+00 7.0 0.00034850 -4911.5353585430 -3.52E-04 14 Broy./Diag. 0.40E+00 7.4 0.00023631 -4911.5372033483 -1.84E-03 15 Broy./Diag. 0.40E+00 7.1 0.00018404 -4911.5364081120 7.95E-04 16 Broy./Diag. 0.40E+00 7.3 0.00021777 -4911.5356547602 7.53E-04 17 Broy./Diag. 0.40E+00 7.5 0.00032596 -4911.5354668264 1.88E-04 18 Broy./Diag. 0.40E+00 7.2 0.00029221 -4911.5373952842 -1.93E-03 19 Broy./Diag. 0.40E+00 7.1 0.00018516 -4911.5365429655 8.52E-04 20 Broy./Diag. 0.40E+00 7.3 0.00011289 -4911.5357151544 8.28E-04 21 Broy./Diag. 0.40E+00 7.3 0.00010008 -4911.5361655353 -4.50E-04 22 Broy./Diag. 0.40E+00 7.5 0.00008125 -4911.5364325195 -2.67E-04 23 Broy./Diag. 0.40E+00 7.3 0.00010120 -4911.5363255330 1.07E-04 24 Broy./Diag. 0.40E+00 7.1 0.00010662 -4911.5357457006 5.80E-04 25 Broy./Diag. 0.40E+00 7.0 0.00007376 -4911.5361474815 -4.02E-04 26 Broy./Diag. 0.40E+00 7.2 0.00005020 -4911.5363955332 -2.48E-04 27 Broy./Diag. 0.40E+00 7.3 0.00006839 -4911.5361105846 2.85E-04 28 Broy./Diag. 0.40E+00 7.8 0.00006602 -4911.5359899200 1.21E-04 29 Broy./Diag. 0.40E+00 7.1 0.00005564 -4911.5360835896 -9.37E-05 30 Broy./Diag. 0.40E+00 7.1 0.00006287 -4911.5363858831 -3.02E-04 31 Broy./Diag. 0.40E+00 7.3 0.00003779 -4911.5361194712 2.66E-04 32 Broy./Diag. 0.40E+00 7.3 0.00001963 -4911.5360211792 9.83E-05 33 Broy./Diag. 0.40E+00 7.3 0.00003234 -4911.5361592489 -1.38E-04 34 Broy./Diag. 0.40E+00 7.7 0.00003176 -4911.5361957095 -3.65E-05 35 Broy./Diag. 0.40E+00 6.9 0.00002488 -4911.5361275088 6.82E-05 36 Broy./Diag. 0.40E+00 6.8 0.00003997 -4911.5360074710 1.20E-04 37 Broy./Diag. 0.40E+00 7.2 0.00002647 -4911.5361835778 -1.76E-04 38 Broy./Diag. 0.40E+00 7.1 0.00001574 -4911.5362028816 -1.93E-05 39 Broy./Diag. 0.40E+00 7.3 0.00001606 -4911.5361112394 9.16E-05 40 Broy./Diag. 0.40E+00 6.9 0.00001549 -4911.5361141893 -2.95E-06 41 Broy./Diag. 0.40E+00 7.3 0.00001212 -4911.5361405693 -2.64E-05 42 Broy./Diag. 0.40E+00 6.9 0.00001647 -4911.5361653502 -2.48E-05 43 Broy./Diag. 0.40E+00 7.5 0.00001458 -4911.5360951392 7.02E-05 44 Broy./Diag. 0.40E+00 7.9 0.00001054 -4911.5361042948 -9.16E-06 45 Broy./Diag. 0.40E+00 7.0 0.00000923 -4911.5361544437 -5.01E-05 46 Broy./Diag. 0.40E+00 7.1 0.00001003 -4911.5361382393 1.62E-05 47 Broy./Diag. 0.40E+00 6.9 0.00000978 -4911.5361229608 1.53E-05 48 Broy./Diag. 0.40E+00 7.3 0.00000913 -4911.5361103758 1.26E-05 49 Broy./Diag. 0.40E+00 7.0 0.00000764 -4911.5361498160 -3.94E-05 50 Broy./Diag. 0.40E+00 7.2 0.00000562 -4911.5361354472 1.44E-05 51 Broy./Diag. 0.40E+00 7.2 0.00000377 -4911.5361132485 2.22E-05 52 Broy./Diag. 0.40E+00 7.0 0.00000512 -4911.5361286714 -1.54E-05 53 Broy./Diag. 0.40E+00 7.5 0.00000661 -4911.5361336113 -4.94E-06 54 Broy./Diag. 0.40E+00 7.3 0.00000553 -4911.5361361495 -2.54E-06 55 Broy./Diag. 0.40E+00 7.5 0.00000557 -4911.5361129467 2.32E-05 56 Broy./Diag. 0.40E+00 7.5 0.00000369 -4911.5361263822 -1.34E-05 57 Broy./Diag. 0.40E+00 7.0 0.00000215 -4911.5361383371 -1.20E-05 58 Broy./Diag. 0.40E+00 7.1 0.00000180 -4911.5361276217 1.07E-05 59 Broy./Diag. 0.40E+00 7.1 0.00000313 -4911.5361266920 9.30E-07 60 Broy./Diag. 0.40E+00 7.3 0.00000235 -4911.5361261503 5.42E-07 61 Broy./Diag. 0.40E+00 7.1 0.00000285 -4911.5361356202 -9.47E-06 62 Broy./Diag. 0.40E+00 6.8 0.00000231 -4911.5361272319 8.39E-06 63 Broy./Diag. 0.40E+00 6.9 0.00000152 -4911.5361215745 5.66E-06 64 Broy./Diag. 0.40E+00 7.1 0.00000134 -4911.5361305908 -9.02E-06 65 Broy./Diag. 0.40E+00 7.0 0.00000208 -4911.5361302250 3.66E-07 66 Broy./Diag. 0.40E+00 7.1 0.00000130 -4911.5361298411 3.84E-07 67 Broy./Diag. 0.40E+00 6.9 0.00000154 -4911.5361248227 5.02E-06 68 Broy./Diag. 0.40E+00 7.3 0.00000095 -4911.5361296535 -4.83E-06 *** SCF run converged in 68 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008303421105 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.92210357140675 Hartree energy: 1781.37809703388189 Exchange-correlation energy: -779.50767371759412 Electronic entropic energy: -0.23831707564151 Fermi energy: 0.08739244895998 Total energy: -4911.53612965352477 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.536128371190898 MD| *************************************************************************** MD| Step number 1156 MD| Time [fs] 2312.000000 MD| Conserved quantity [hartree] -0.491118104805E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 496.149981 595.666081 MD| Energy drift per atom [K] 0.287609634879E+03 0.270777505089E+03 MD| Potential energy [hartree] -0.491153612837E+04 -0.491156413272E+04 MD| Kinetic energy [hartree] 0.355080322977E+00 0.374977252471E+00 MD| Temperature [K] 946.205603 999.226244 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.02448127 -4911.5317050043 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.07462661 -4911.6429382272 -1.11E-01 3 Broy./Diag. 0.40E+00 6.9 0.07147780 -4911.1533897446 4.90E-01 4 Broy./Diag. 0.40E+00 7.1 0.03899699 -4911.6872092137 -5.34E-01 5 Broy./Diag. 0.40E+00 6.9 0.01913944 -4911.5021439947 1.85E-01 6 Broy./Diag. 0.40E+00 7.1 0.00708709 -4911.5284382280 -2.63E-02 7 Broy./Diag. 0.40E+00 7.3 0.00369344 -4911.5541504969 -2.57E-02 8 Broy./Diag. 0.40E+00 7.4 0.00219558 -4911.5214463282 3.27E-02 9 Broy./Diag. 0.40E+00 6.9 0.00128193 -4911.5314300457 -9.98E-03 10 Broy./Diag. 0.40E+00 7.1 0.00149466 -4911.5327209229 -1.29E-03 11 Broy./Diag. 0.40E+00 6.5 0.00114812 -4911.5392457607 -6.52E-03 12 Broy./Diag. 0.40E+00 7.0 0.00058256 -4911.5332428085 6.00E-03 13 Broy./Diag. 0.40E+00 7.0 0.00032620 -4911.5324170875 8.26E-04 14 Broy./Diag. 0.40E+00 7.3 0.00021551 -4911.5347571988 -2.34E-03 15 Broy./Diag. 0.40E+00 7.6 0.00019223 -4911.5335510709 1.21E-03 16 Broy./Diag. 0.40E+00 7.1 0.00026237 -4911.5336677139 -1.17E-04 17 Broy./Diag. 0.40E+00 7.1 0.00032765 -4911.5328723935 7.95E-04 18 Broy./Diag. 0.40E+00 7.5 0.00022872 -4911.5346916799 -1.82E-03 19 Broy./Diag. 0.40E+00 7.3 0.00017489 -4911.5343643943 3.27E-04 20 Broy./Diag. 0.40E+00 7.1 0.00010670 -4911.5333440553 1.02E-03 21 Broy./Diag. 0.40E+00 7.0 0.00010061 -4911.5340276113 -6.84E-04 22 Broy./Diag. 0.40E+00 7.5 0.00007012 -4911.5339738975 5.37E-05 23 Broy./Diag. 0.40E+00 7.3 0.00010494 -4911.5341677491 -1.94E-04 24 Broy./Diag. 0.40E+00 7.3 0.00008430 -4911.5336203351 5.47E-04 25 Broy./Diag. 0.40E+00 7.1 0.00007215 -4911.5338550918 -2.35E-04 26 Broy./Diag. 0.40E+00 7.0 0.00005318 -4911.5341976394 -3.43E-04 27 Broy./Diag. 0.40E+00 7.5 0.00006380 -4911.5338792324 3.18E-04 28 Broy./Diag. 0.40E+00 7.6 0.00004772 -4911.5339486292 -6.94E-05 29 Broy./Diag. 0.40E+00 6.9 0.00006573 -4911.5338542547 9.44E-05 30 Broy./Diag. 0.40E+00 7.6 0.00005402 -4911.5341938184 -3.40E-04 31 Broy./Diag. 0.40E+00 6.8 0.00004000 -4911.5340325726 1.61E-04 32 Broy./Diag. 0.40E+00 7.1 0.00002176 -4911.5338799716 1.53E-04 33 Broy./Diag. 0.40E+00 7.3 0.00002799 -4911.5340384280 -1.58E-04 34 Broy./Diag. 0.40E+00 7.9 0.00002067 -4911.5339989643 3.95E-05 35 Broy./Diag. 0.40E+00 7.1 0.00003040 -4911.5340467153 -4.78E-05 36 Broy./Diag. 0.40E+00 6.9 0.00003399 -4911.5339079213 1.39E-04 37 Broy./Diag. 0.40E+00 7.3 0.00002416 -4911.5340163224 -1.08E-04 38 Broy./Diag. 0.40E+00 7.3 0.00001377 -4911.5340775023 -6.12E-05 39 Broy./Diag. 0.40E+00 7.0 0.00001353 -4911.5339936555 8.38E-05 40 Broy./Diag. 0.40E+00 7.1 0.00001123 -4911.5340311274 -3.75E-05 41 Broy./Diag. 0.40E+00 7.2 0.00001136 -4911.5340029291 2.82E-05 42 Broy./Diag. 0.40E+00 7.6 0.00001320 -4911.5340535769 -5.06E-05 43 Broy./Diag. 0.40E+00 7.3 0.00001073 -4911.5340153651 3.82E-05 44 Broy./Diag. 0.40E+00 7.1 0.00000760 -4911.5340032577 1.21E-05 45 Broy./Diag. 0.40E+00 7.5 0.00000721 -4911.5340430193 -3.98E-05 46 Broy./Diag. 0.40E+00 7.1 0.00000747 -4911.5340202933 2.27E-05 47 Broy./Diag. 0.40E+00 7.3 0.00000811 -4911.5340445745 -2.43E-05 48 Broy./Diag. 0.40E+00 7.3 0.00000844 -4911.5340143208 3.03E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000589 -4911.5340393475 -2.50E-05 50 Broy./Diag. 0.40E+00 7.1 0.00000404 -4911.5340400975 -7.50E-07 51 Broy./Diag. 0.40E+00 7.1 0.00000338 -4911.5340254025 1.47E-05 52 Broy./Diag. 0.40E+00 7.1 0.00000373 -4911.5340405100 -1.51E-05 53 Broy./Diag. 0.40E+00 7.5 0.00000433 -4911.5340256459 1.49E-05 54 Broy./Diag. 0.40E+00 7.3 0.00000438 -4911.5340421061 -1.65E-05 55 Broy./Diag. 0.40E+00 7.1 0.00000386 -4911.5340319531 1.02E-05 56 Broy./Diag. 0.40E+00 6.9 0.00000273 -4911.5340343554 -2.40E-06 57 Broy./Diag. 0.40E+00 6.9 0.00000231 -4911.5340414191 -7.06E-06 58 Broy./Diag. 0.40E+00 6.8 0.00000183 -4911.5340328384 8.58E-06 59 Broy./Diag. 0.40E+00 7.6 0.00000227 -4911.5340425495 -9.71E-06 60 Broy./Diag. 0.40E+00 7.3 0.00000209 -4911.5340343010 8.25E-06 61 Broy./Diag. 0.40E+00 7.1 0.00000179 -4911.5340393507 -5.05E-06 62 Broy./Diag. 0.40E+00 7.1 0.00000140 -4911.5340382260 1.12E-06 63 Broy./Diag. 0.40E+00 7.7 0.00000135 -4911.5340370924 1.13E-06 64 Broy./Diag. 0.40E+00 6.9 0.00000119 -4911.5340420491 -4.96E-06 65 Broy./Diag. 0.40E+00 7.1 0.00000147 -4911.5340356920 6.36E-06 66 Broy./Diag. 0.40E+00 6.8 0.00000131 -4911.5340417295 -6.04E-06 67 Broy./Diag. 0.40E+00 6.9 0.00000112 -4911.5340392990 2.43E-06 68 Broy./Diag. 0.40E+00 6.7 0.00000075 -4911.5340402492 -9.50E-07 *** SCF run converged in 68 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008326392725 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.92942439371109 Hartree energy: 1781.37444760490826 Exchange-correlation energy: -779.50926850805843 Electronic entropic energy: -0.23830449280794 Fermi energy: 0.08741575599025 Total energy: -4911.53404024916927 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.534041396513203 MD| *************************************************************************** MD| Step number 1157 MD| Time [fs] 2314.000000 MD| Conserved quantity [hartree] -0.491119439447E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 496.056902 595.579988 MD| Energy drift per atom [K] 0.259882915763E+03 0.270768088850E+03 MD| Potential energy [hartree] -0.491153404140E+04 -0.491156410671E+04 MD| Kinetic energy [hartree] 0.339646927573E+00 0.374946716322E+00 MD| Temperature [K] 905.079232 999.144872 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.01866083 -4911.5300998339 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.05461855 -4911.6246078670 -9.45E-02 3 Broy./Diag. 0.40E+00 6.9 0.06597680 -4911.1976860393 4.27E-01 4 Broy./Diag. 0.40E+00 6.9 0.03584355 -4911.6716862114 -4.74E-01 5 Broy./Diag. 0.40E+00 7.1 0.01648765 -4911.5080674501 1.64E-01 6 Broy./Diag. 0.40E+00 7.3 0.00570056 -4911.5223722975 -1.43E-02 7 Broy./Diag. 0.40E+00 6.8 0.00327484 -4911.5515784798 -2.92E-02 8 Broy./Diag. 0.40E+00 7.0 0.00199548 -4911.5178819232 3.37E-02 9 Broy./Diag. 0.40E+00 6.9 0.00115995 -4911.5306057067 -1.27E-02 10 Broy./Diag. 0.40E+00 7.0 0.00150253 -4911.5289585577 1.65E-03 11 Broy./Diag. 0.40E+00 7.1 0.00106045 -4911.5363900200 -7.43E-03 12 Broy./Diag. 0.40E+00 7.1 0.00049964 -4911.5313136709 5.08E-03 13 Broy./Diag. 0.40E+00 7.1 0.00027034 -4911.5300444784 1.27E-03 14 Broy./Diag. 0.40E+00 7.1 0.00021683 -4911.5325299260 -2.49E-03 15 Broy./Diag. 0.40E+00 7.4 0.00020040 -4911.5310223760 1.51E-03 16 Broy./Diag. 0.40E+00 7.3 0.00029061 -4911.5317317882 -7.09E-04 17 Broy./Diag. 0.40E+00 7.1 0.00032234 -4911.5306499593 1.08E-03 18 Broy./Diag. 0.40E+00 7.1 0.00021054 -4911.5324074084 -1.76E-03 19 Broy./Diag. 0.40E+00 7.1 0.00015292 -4911.5324290493 -2.16E-05 20 Broy./Diag. 0.40E+00 7.3 0.00010535 -4911.5312139859 1.22E-03 21 Broy./Diag. 0.40E+00 8.0 0.00010336 -4911.5320577434 -8.44E-04 22 Broy./Diag. 0.40E+00 6.9 0.00009160 -4911.5318180098 2.40E-04 23 Broy./Diag. 0.40E+00 10.3 0.00011036 -4911.5322104965 -3.92E-04 24 Broy./Diag. 0.40E+00 6.9 0.00007816 -4911.5316459565 5.65E-04 25 Broy./Diag. 0.40E+00 10.3 0.00006451 -4911.5317932953 -1.47E-04 26 Broy./Diag. 0.40E+00 7.9 0.00005766 -4911.5322622438 -4.69E-04 27 Broy./Diag. 0.40E+00 6.8 0.00006795 -4911.5318772579 3.85E-04 28 Broy./Diag. 0.40E+00 6.9 0.00006211 -4911.5320594984 -1.82E-04 29 Broy./Diag. 0.40E+00 6.9 0.00007199 -4911.5318356688 2.24E-04 30 Broy./Diag. 0.40E+00 7.1 0.00004979 -4911.5322291809 -3.94E-04 31 Broy./Diag. 0.40E+00 7.1 0.00003482 -4911.5321367824 9.24E-05 32 Broy./Diag. 0.40E+00 8.0 0.00002380 -4911.5319108775 2.26E-04 33 Broy./Diag. 0.40E+00 7.3 0.00003056 -4911.5321096793 -1.99E-04 34 Broy./Diag. 0.40E+00 9.8 0.00002858 -4911.5320369514 7.27E-05 35 Broy./Diag. 0.40E+00 7.0 0.00003563 -4911.5321619177 -1.25E-04 36 Broy./Diag. 0.40E+00 8.4 0.00003187 -4911.5319769070 1.85E-04 37 Broy./Diag. 0.40E+00 9.1 0.00002137 -4911.5320505764 -7.37E-05 38 Broy./Diag. 0.40E+00 7.5 0.00001513 -4911.5321837787 -1.33E-04 39 Broy./Diag. 0.40E+00 7.1 0.00001538 -4911.5320722315 1.12E-04 40 Broy./Diag. 0.40E+00 7.4 0.00001438 -4911.5321198685 -4.76E-05 41 Broy./Diag. 0.40E+00 8.0 0.00001447 -4911.5320670634 5.28E-05 42 Broy./Diag. 0.40E+00 8.5 0.00001313 -4911.5321525656 -8.55E-05 43 Broy./Diag. 0.40E+00 8.9 0.00000990 -4911.5321213755 3.12E-05 44 Broy./Diag. 0.40E+00 8.0 0.00000739 -4911.5320745542 4.68E-05 45 Broy./Diag. 0.40E+00 10.6 0.00000834 -4911.5321372331 -6.27E-05 46 Broy./Diag. 0.40E+00 8.1 0.00000934 -4911.5321170183 2.02E-05 47 Broy./Diag. 0.40E+00 7.3 0.00001013 -4911.5321529987 -3.60E-05 48 Broy./Diag. 0.40E+00 7.1 0.00000860 -4911.5320981808 5.48E-05 49 Broy./Diag. 0.40E+00 7.3 0.00000519 -4911.5321245462 -2.64E-05 50 Broy./Diag. 0.40E+00 6.9 0.00000398 -4911.5321502422 -2.57E-05 51 Broy./Diag. 0.40E+00 7.5 0.00000321 -4911.5321206404 2.96E-05 52 Broy./Diag. 0.40E+00 7.2 0.00000445 -4911.5321352074 -1.46E-05 53 Broy./Diag. 0.40E+00 7.1 0.00000540 -4911.5321201612 1.50E-05 54 Broy./Diag. 0.40E+00 7.8 0.00000462 -4911.5321514643 -3.13E-05 55 Broy./Diag. 0.40E+00 6.9 0.00000331 -4911.5321363564 1.51E-05 56 Broy./Diag. 0.40E+00 7.7 0.00000268 -4911.5321229337 1.34E-05 57 Broy./Diag. 0.40E+00 7.3 0.00000199 -4911.5321439753 -2.10E-05 58 Broy./Diag. 0.40E+00 7.3 0.00000218 -4911.5321366612 7.31E-06 59 Broy./Diag. 0.40E+00 7.3 0.00000279 -4911.5321449412 -8.28E-06 60 Broy./Diag. 0.40E+00 7.3 0.00000227 -4911.5321302099 1.47E-05 61 Broy./Diag. 0.40E+00 7.7 0.00000146 -4911.5321402034 -9.99E-06 62 Broy./Diag. 0.40E+00 7.1 0.00000140 -4911.5321456837 -5.48E-06 63 Broy./Diag. 0.40E+00 6.9 0.00000112 -4911.5321365336 9.15E-06 64 Broy./Diag. 0.40E+00 7.3 0.00000128 -4911.5321420159 -5.48E-06 65 Broy./Diag. 0.40E+00 7.1 0.00000173 -4911.5321383270 3.69E-06 66 Broy./Diag. 0.40E+00 6.7 0.00000146 -4911.5321477861 -9.46E-06 67 Broy./Diag. 0.40E+00 6.9 0.00000096 -4911.5321414751 6.31E-06 *** SCF run converged in 67 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008353411993 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.92557207235041 Hartree energy: 1781.37798518638738 Exchange-correlation energy: -779.50707541743998 Electronic entropic energy: -0.23828431798933 Fermi energy: 0.08741997142945 Total energy: -4911.53214147506878 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.532144929240530 MD| *************************************************************************** MD| Step number 1158 MD| Time [fs] 2316.000000 MD| Conserved quantity [hartree] -0.491119437372E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 510.414423 595.506443 MD| Energy drift per atom [K] 0.259926018076E+03 0.270758726094E+03 MD| Potential energy [hartree] -0.491153214493E+04 -0.491156407911E+04 MD| Kinetic energy [hartree] 0.337771207855E+00 0.374914613119E+00 MD| Temperature [K] 900.080880 999.059324 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.01584724 -4911.5298114857 -4.91E+03 2 Broy./Diag. 0.40E+00 7.8 0.02471667 -4911.5433262625 -1.35E-02 3 Broy./Diag. 0.40E+00 7.3 0.04044979 -4911.4360115453 1.07E-01 4 Broy./Diag. 0.40E+00 7.0 0.03093206 -4911.6479496723 -2.12E-01 5 Broy./Diag. 0.40E+00 7.1 0.01424555 -4911.4878228966 1.60E-01 6 Broy./Diag. 0.40E+00 6.9 0.00652824 -4911.5418525007 -5.40E-02 7 Broy./Diag. 0.40E+00 7.0 0.00349167 -4911.5499356025 -8.08E-03 8 Broy./Diag. 0.40E+00 7.3 0.00139272 -4911.5140719133 3.59E-02 9 Broy./Diag. 0.40E+00 7.3 0.00079491 -4911.5316250522 -1.76E-02 10 Broy./Diag. 0.40E+00 7.1 0.00102860 -4911.5290317766 2.59E-03 11 Broy./Diag. 0.40E+00 7.3 0.00075538 -4911.5333911849 -4.36E-03 12 Broy./Diag. 0.40E+00 6.7 0.00047927 -4911.5296096958 3.78E-03 13 Broy./Diag. 0.40E+00 7.1 0.00025910 -4911.5305188735 -9.09E-04 14 Broy./Diag. 0.40E+00 7.5 0.00020615 -4911.5315812482 -1.06E-03 15 Broy./Diag. 0.40E+00 6.8 0.00013518 -4911.5297233376 1.86E-03 16 Broy./Diag. 0.40E+00 7.3 0.00020994 -4911.5314842992 -1.76E-03 17 Broy./Diag. 0.40E+00 7.8 0.00025436 -4911.5308796525 6.05E-04 18 Broy./Diag. 0.40E+00 6.9 0.00018546 -4911.5320972402 -1.22E-03 19 Broy./Diag. 0.40E+00 7.2 0.00013672 -4911.5314634487 6.34E-04 20 Broy./Diag. 0.40E+00 7.5 0.00007691 -4911.5310309342 4.33E-04 21 Broy./Diag. 0.40E+00 6.9 0.00005884 -4911.5318705472 -8.40E-04 22 Broy./Diag. 0.40E+00 7.1 0.00007364 -4911.5312262599 6.44E-04 23 Broy./Diag. 0.40E+00 7.1 0.00008712 -4911.5316777863 -4.52E-04 24 Broy./Diag. 0.40E+00 7.1 0.00006441 -4911.5313623263 3.15E-04 25 Broy./Diag. 0.40E+00 7.1 0.00005634 -4911.5316608825 -2.99E-04 26 Broy./Diag. 0.40E+00 6.8 0.00003676 -4911.5317865620 -1.26E-04 27 Broy./Diag. 0.40E+00 7.1 0.00002320 -4911.5315363241 2.50E-04 28 Broy./Diag. 0.40E+00 6.9 0.00003143 -4911.5317969144 -2.61E-04 29 Broy./Diag. 0.40E+00 6.9 0.00004118 -4911.5316192932 1.78E-04 30 Broy./Diag. 0.40E+00 6.8 0.00003145 -4911.5317927396 -1.73E-04 31 Broy./Diag. 0.40E+00 7.2 0.00002840 -4911.5316758153 1.17E-04 32 Broy./Diag. 0.40E+00 6.9 0.00002299 -4911.5316591557 1.67E-05 33 Broy./Diag. 0.40E+00 6.9 0.00001324 -4911.5317942336 -1.35E-04 34 Broy./Diag. 0.40E+00 7.1 0.00001660 -4911.5316717261 1.23E-04 35 Broy./Diag. 0.40E+00 7.3 0.00002389 -4911.5317992599 -1.28E-04 36 Broy./Diag. 0.40E+00 7.3 0.00001983 -4911.5317054950 9.38E-05 37 Broy./Diag. 0.40E+00 7.1 0.00001464 -4911.5317820244 -7.65E-05 38 Broy./Diag. 0.40E+00 7.1 0.00001496 -4911.5317909555 -8.93E-06 39 Broy./Diag. 0.40E+00 6.9 0.00000705 -4911.5317158400 7.51E-05 40 Broy./Diag. 0.40E+00 6.9 0.00000883 -4911.5317981151 -8.23E-05 41 Broy./Diag. 0.40E+00 7.1 0.00001372 -4911.5317327507 6.54E-05 42 Broy./Diag. 0.40E+00 7.0 0.00001161 -4911.5317977651 -6.50E-05 43 Broy./Diag. 0.40E+00 7.5 0.00000790 -4911.5317626810 3.51E-05 44 Broy./Diag. 0.40E+00 7.1 0.00000869 -4911.5317739547 -1.13E-05 45 Broy./Diag. 0.40E+00 7.0 0.00000371 -4911.5318066555 -3.27E-05 46 Broy./Diag. 0.40E+00 6.9 0.00000348 -4911.5317685880 3.81E-05 47 Broy./Diag. 0.40E+00 7.1 0.00000592 -4911.5318036555 -3.51E-05 48 Broy./Diag. 0.40E+00 6.9 0.00000567 -4911.5317789994 2.47E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000392 -4911.5317981837 -1.92E-05 50 Broy./Diag. 0.40E+00 6.9 0.00000535 -4911.5317935871 4.60E-06 51 Broy./Diag. 0.40E+00 7.1 0.00000253 -4911.5317827671 1.08E-05 52 Broy./Diag. 0.40E+00 6.9 0.00000228 -4911.5318072809 -2.45E-05 53 Broy./Diag. 0.40E+00 7.7 0.00000382 -4911.5317849319 2.23E-05 54 Broy./Diag. 0.40E+00 7.5 0.00000331 -4911.5318042060 -1.93E-05 55 Broy./Diag. 0.40E+00 7.1 0.00000215 -4911.5317953755 8.83E-06 56 Broy./Diag. 0.40E+00 6.7 0.00000282 -4911.5317993611 -3.99E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000156 -4911.5318044296 -5.07E-06 58 Broy./Diag. 0.40E+00 7.3 0.00000124 -4911.5317921071 1.23E-05 59 Broy./Diag. 0.40E+00 7.3 0.00000207 -4911.5318065511 -1.44E-05 60 Broy./Diag. 0.40E+00 7.4 0.00000208 -4911.5317970201 9.53E-06 61 Broy./Diag. 0.40E+00 8.1 0.00000150 -4911.5318037774 -6.76E-06 62 Broy./Diag. 0.40E+00 7.3 0.00000193 -4911.5318015045 2.27E-06 63 Broy./Diag. 0.40E+00 6.9 0.00000103 -4911.5318004758 1.03E-06 64 Broy./Diag. 0.40E+00 6.9 0.00000073 -4911.5318069096 -6.43E-06 *** SCF run converged in 64 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008374560528 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.90506346786742 Hartree energy: 1781.39161102371236 Exchange-correlation energy: -779.49990996142037 Electronic entropic energy: -0.23823263629371 Fermi energy: 0.08739802843833 Total energy: -4911.53180690956015 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.531806607673388 MD| *************************************************************************** MD| Step number 1159 MD| Time [fs] 2318.000000 MD| Conserved quantity [hartree] -0.491118209925E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 465.019153 595.393857 MD| Energy drift per atom [K] 0.285425793352E+03 0.270771381027E+03 MD| Potential energy [hartree] -0.491153180661E+04 -0.491156405127E+04 MD| Kinetic energy [hartree] 0.349707354386E+00 0.374892863975E+00 MD| Temperature [K] 931.887905 999.001368 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.01359896 -4911.5327067265 -4.91E+03 2 Broy./Diag. 0.40E+00 6.7 0.01938825 -4911.4896567207 4.31E-02 3 Broy./Diag. 0.40E+00 7.2 0.02383647 -4911.5710021086 -8.13E-02 4 Broy./Diag. 0.40E+00 6.9 0.01709944 -4911.5164225155 5.46E-02 5 Broy./Diag. 0.40E+00 7.6 0.00881282 -4911.5045099886 1.19E-02 6 Broy./Diag. 0.40E+00 6.7 0.00716452 -4911.5830714793 -7.86E-02 7 Broy./Diag. 0.40E+00 7.3 0.00433255 -4911.5263876413 5.67E-02 8 Broy./Diag. 0.40E+00 6.9 0.00229500 -4911.5293199039 -2.93E-03 9 Broy./Diag. 0.40E+00 7.1 0.00072462 -4911.5349005482 -5.58E-03 10 Broy./Diag. 0.40E+00 7.1 0.00067395 -4911.5325074000 2.39E-03 11 Broy./Diag. 0.40E+00 7.3 0.00054189 -4911.5330438464 -5.36E-04 12 Broy./Diag. 0.40E+00 6.8 0.00044972 -4911.5316590181 1.38E-03 13 Broy./Diag. 0.40E+00 6.6 0.00032977 -4911.5352555063 -3.60E-03 14 Broy./Diag. 0.40E+00 7.1 0.00032901 -4911.5334400705 1.82E-03 15 Broy./Diag. 0.40E+00 7.1 0.00020230 -4911.5327046285 7.35E-04 16 Broy./Diag. 0.40E+00 7.1 0.00018388 -4911.5341788770 -1.47E-03 17 Broy./Diag. 0.40E+00 7.2 0.00023569 -4911.5340789281 9.99E-05 18 Broy./Diag. 0.40E+00 7.1 0.00022697 -4911.5345424152 -4.63E-04 19 Broy./Diag. 0.40E+00 6.9 0.00018350 -4911.5330951765 1.45E-03 20 Broy./Diag. 0.40E+00 7.2 0.00011241 -4911.5344439493 -1.35E-03 21 Broy./Diag. 0.40E+00 8.1 0.00007937 -4911.5345970790 -1.53E-04 22 Broy./Diag. 0.40E+00 7.6 0.00007843 -4911.5341373378 4.60E-04 23 Broy./Diag. 0.40E+00 7.1 0.00008985 -4911.5343352028 -1.98E-04 24 Broy./Diag. 0.40E+00 7.1 0.00006459 -4911.5342699796 6.52E-05 25 Broy./Diag. 0.40E+00 7.1 0.00009265 -4911.5347261498 -4.56E-04 26 Broy./Diag. 0.40E+00 7.1 0.00007734 -4911.5340779969 6.48E-04 27 Broy./Diag. 0.40E+00 7.0 0.00004655 -4911.5343479844 -2.70E-04 28 Broy./Diag. 0.40E+00 6.9 0.00005029 -4911.5346130771 -2.65E-04 29 Broy./Diag. 0.40E+00 7.3 0.00005726 -4911.5345218784 9.12E-05 30 Broy./Diag. 0.40E+00 7.1 0.00003136 -4911.5346174702 -9.56E-05 31 Broy./Diag. 0.40E+00 7.1 0.00002962 -4911.5344511690 1.66E-04 32 Broy./Diag. 0.40E+00 7.1 0.00002312 -4911.5346528292 -2.02E-04 33 Broy./Diag. 0.40E+00 6.9 0.00001755 -4911.5345942337 5.86E-05 34 Broy./Diag. 0.40E+00 7.7 0.00001976 -4911.5345241686 7.01E-05 35 Broy./Diag. 0.40E+00 6.9 0.00002987 -4911.5346141118 -8.99E-05 36 Broy./Diag. 0.40E+00 6.5 0.00002409 -4911.5345729204 4.12E-05 37 Broy./Diag. 0.40E+00 7.7 0.00002158 -4911.5346862019 -1.13E-04 38 Broy./Diag. 0.40E+00 7.1 0.00001962 -4911.5345790603 1.07E-04 39 Broy./Diag. 0.40E+00 7.7 0.00000954 -4911.5346291012 -5.00E-05 40 Broy./Diag. 0.40E+00 7.1 0.00000867 -4911.5346612036 -3.21E-05 41 Broy./Diag. 0.40E+00 7.1 0.00001125 -4911.5346362019 2.50E-05 42 Broy./Diag. 0.40E+00 7.1 0.00000987 -4911.5346672909 -3.11E-05 43 Broy./Diag. 0.40E+00 7.6 0.00000755 -4911.5346269062 4.04E-05 44 Broy./Diag. 0.40E+00 7.3 0.00000987 -4911.5346707811 -4.39E-05 45 Broy./Diag. 0.40E+00 7.8 0.00000730 -4911.5346522169 1.86E-05 46 Broy./Diag. 0.40E+00 7.1 0.00000581 -4911.5346560509 -3.83E-06 47 Broy./Diag. 0.40E+00 7.5 0.00000775 -4911.5346733441 -1.73E-05 48 Broy./Diag. 0.40E+00 7.3 0.00000663 -4911.5346512056 2.21E-05 49 Broy./Diag. 0.40E+00 7.3 0.00000383 -4911.5346803251 -2.91E-05 50 Broy./Diag. 0.40E+00 6.9 0.00000371 -4911.5346682571 1.21E-05 51 Broy./Diag. 0.40E+00 7.1 0.00000273 -4911.5346747479 -6.49E-06 52 Broy./Diag. 0.40E+00 6.8 0.00000236 -4911.5346728489 1.90E-06 53 Broy./Diag. 0.40E+00 7.3 0.00000315 -4911.5346714418 1.41E-06 54 Broy./Diag. 0.40E+00 7.5 0.00000364 -4911.5346862550 -1.48E-05 55 Broy./Diag. 0.40E+00 6.9 0.00000284 -4911.5346713117 1.49E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000270 -4911.5346790323 -7.72E-06 57 Broy./Diag. 0.40E+00 7.3 0.00000217 -4911.5346786203 4.12E-07 58 Broy./Diag. 0.40E+00 7.1 0.00000135 -4911.5346830826 -4.46E-06 59 Broy./Diag. 0.40E+00 7.1 0.00000150 -4911.5346842359 -1.15E-06 60 Broy./Diag. 0.40E+00 7.2 0.00000144 -4911.5346774038 6.83E-06 61 Broy./Diag. 0.40E+00 6.9 0.00000114 -4911.5346850839 -7.68E-06 62 Broy./Diag. 0.40E+00 7.1 0.00000116 -4911.5346832391 1.84E-06 63 Broy./Diag. 0.40E+00 7.5 0.00000121 -4911.5346845937 -1.35E-06 64 Broy./Diag. 0.40E+00 7.5 0.00000096 -4911.5346817488 2.84E-06 *** SCF run converged in 64 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008369414428 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.86760150339433 Hartree energy: 1781.41441374974943 Exchange-correlation energy: -779.48813998726405 Electronic entropic energy: -0.23821819434845 Fermi energy: 0.08734915204970 Total energy: -4911.53468174883892 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.534688258831920 MD| *************************************************************************** MD| Step number 1160 MD| Time [fs] 2320.000000 MD| Conserved quantity [hartree] -0.491119294623E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 467.213170 595.283356 MD| Energy drift per atom [K] 0.262891589542E+03 0.270764588104E+03 MD| Potential energy [hartree] -0.491153468826E+04 -0.491156402595E+04 MD| Kinetic energy [hartree] 0.341742032863E+00 0.374864285672E+00 MD| Temperature [K] 910.662195 998.925214 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.8 0.01639748 -4911.5388756314 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.05221668 -4911.4445038101 9.44E-02 3 Broy./Diag. 0.40E+00 7.0 0.05896098 -4911.7324581212 -2.88E-01 4 Broy./Diag. 0.40E+00 7.1 0.02702920 -4911.4178036344 3.15E-01 5 Broy./Diag. 0.40E+00 7.1 0.01493389 -4911.5235100267 -1.06E-01 6 Broy./Diag. 0.40E+00 6.8 0.00785744 -4911.5523615172 -2.89E-02 7 Broy./Diag. 0.40E+00 7.3 0.00340487 -4911.5488631411 3.50E-03 8 Broy./Diag. 0.40E+00 7.1 0.00274576 -4911.5236339372 2.52E-02 9 Broy./Diag. 0.40E+00 7.1 0.00137036 -4911.5394278507 -1.58E-02 10 Broy./Diag. 0.40E+00 7.1 0.00085185 -4911.5410367689 -1.61E-03 11 Broy./Diag. 0.40E+00 7.0 0.00097214 -4911.5361428747 4.89E-03 12 Broy./Diag. 0.40E+00 6.9 0.00062959 -4911.5387123633 -2.57E-03 13 Broy./Diag. 0.40E+00 7.3 0.00026120 -4911.5395937530 -8.81E-04 14 Broy./Diag. 0.40E+00 7.1 0.00034881 -4911.5397803800 -1.87E-04 15 Broy./Diag. 0.40E+00 8.1 0.00044109 -4911.5378218992 1.96E-03 16 Broy./Diag. 0.40E+00 7.1 0.00031584 -4911.5395097589 -1.69E-03 17 Broy./Diag. 0.40E+00 6.9 0.00031007 -4911.5409800368 -1.47E-03 18 Broy./Diag. 0.40E+00 6.9 0.00030678 -4911.5399448658 1.04E-03 19 Broy./Diag. 0.40E+00 7.5 0.00018699 -4911.5399916684 -4.68E-05 20 Broy./Diag. 0.40E+00 6.9 0.00007988 -4911.5400439209 -5.23E-05 21 Broy./Diag. 0.40E+00 7.1 0.00013969 -4911.5406961424 -6.52E-04 22 Broy./Diag. 0.40E+00 6.7 0.00013971 -4911.5402822074 4.14E-04 23 Broy./Diag. 0.40E+00 7.9 0.00012288 -4911.5400603743 2.22E-04 24 Broy./Diag. 0.40E+00 7.3 0.00010152 -4911.5405717408 -5.11E-04 25 Broy./Diag. 0.40E+00 7.3 0.00008825 -4911.5406097248 -3.80E-05 26 Broy./Diag. 0.40E+00 7.3 0.00005414 -4911.5405393403 7.04E-05 27 Broy./Diag. 0.40E+00 6.9 0.00006973 -4911.5404745315 6.48E-05 28 Broy./Diag. 0.40E+00 6.9 0.00008040 -4911.5407062728 -2.32E-04 29 Broy./Diag. 0.40E+00 7.3 0.00005689 -4911.5407906379 -8.44E-05 30 Broy./Diag. 0.40E+00 6.9 0.00004255 -4911.5405989522 1.92E-04 31 Broy./Diag. 0.40E+00 7.3 0.00002766 -4911.5407001979 -1.01E-04 32 Broy./Diag. 0.40E+00 6.9 0.00002110 -4911.5407301092 -2.99E-05 33 Broy./Diag. 0.40E+00 6.9 0.00002748 -4911.5407523010 -2.22E-05 34 Broy./Diag. 0.40E+00 7.1 0.00004358 -4911.5407075290 4.48E-05 35 Broy./Diag. 0.40E+00 7.1 0.00003431 -4911.5407543636 -4.68E-05 36 Broy./Diag. 0.40E+00 6.9 0.00003454 -4911.5408733983 -1.19E-04 37 Broy./Diag. 0.40E+00 7.1 0.00001997 -4911.5407744135 9.90E-05 38 Broy./Diag. 0.40E+00 6.9 0.00001607 -4911.5408027594 -2.83E-05 39 Broy./Diag. 0.40E+00 7.1 0.00001123 -4911.5408052362 -2.48E-06 40 Broy./Diag. 0.40E+00 7.5 0.00001755 -4911.5408440763 -3.88E-05 41 Broy./Diag. 0.40E+00 6.9 0.00001266 -4911.5408303026 1.38E-05 42 Broy./Diag. 0.40E+00 7.3 0.00001719 -4911.5408091294 2.12E-05 43 Broy./Diag. 0.40E+00 7.3 0.00001069 -4911.5408648478 -5.57E-05 44 Broy./Diag. 0.40E+00 7.1 0.00000956 -4911.5408686200 -3.77E-06 45 Broy./Diag. 0.40E+00 7.1 0.00000870 -4911.5408564094 1.22E-05 46 Broy./Diag. 0.40E+00 7.3 0.00001183 -4911.5408466753 9.73E-06 47 Broy./Diag. 0.40E+00 6.9 0.00000733 -4911.5408702413 -2.36E-05 48 Broy./Diag. 0.40E+00 7.3 0.00000788 -4911.5408874639 -1.72E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000489 -4911.5408608368 2.66E-05 50 Broy./Diag. 0.40E+00 7.3 0.00000387 -4911.5408706348 -9.80E-06 51 Broy./Diag. 0.40E+00 7.7 0.00000319 -4911.5408811164 -1.05E-05 52 Broy./Diag. 0.40E+00 7.2 0.00000605 -4911.5408866009 -5.48E-06 53 Broy./Diag. 0.40E+00 7.1 0.00000534 -4911.5408764261 1.02E-05 54 Broy./Diag. 0.40E+00 7.2 0.00000535 -4911.5408734823 2.94E-06 55 Broy./Diag. 0.40E+00 6.6 0.00000395 -4911.5408975646 -2.41E-05 56 Broy./Diag. 0.40E+00 7.6 0.00000276 -4911.5408898596 7.71E-06 57 Broy./Diag. 0.40E+00 7.7 0.00000196 -4911.5408868119 3.05E-06 58 Broy./Diag. 0.40E+00 7.3 0.00000267 -4911.5408862150 5.97E-07 59 Broy./Diag. 0.40E+00 6.8 0.00000231 -4911.5408937507 -7.54E-06 60 Broy./Diag. 0.40E+00 6.9 0.00000216 -4911.5408958766 -2.13E-06 61 Broy./Diag. 0.40E+00 7.1 0.00000215 -4911.5408887139 7.16E-06 62 Broy./Diag. 0.40E+00 7.0 0.00000181 -4911.5408931605 -4.45E-06 63 Broy./Diag. 0.40E+00 6.9 0.00000117 -4911.5408982482 -5.09E-06 64 Broy./Diag. 0.40E+00 7.1 0.00000199 -4911.5408982558 -7.56E-09 65 Broy./Diag. 0.40E+00 6.7 0.00000182 -4911.5408942601 4.00E-06 66 Broy./Diag. 0.40E+00 7.3 0.00000121 -4911.5408942930 -3.30E-08 67 Broy./Diag. 0.40E+00 7.1 0.00000093 -4911.5408999047 -5.61E-06 *** SCF run converged in 67 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008333887684 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.81513035516355 Hartree energy: 1781.44489560640000 Exchange-correlation energy: -779.47235637226538 Electronic entropic energy: -0.23823030879735 Fermi energy: 0.08727867148845 Total energy: -4911.54089990474131 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.540902429145717 MD| *************************************************************************** MD| Step number 1161 MD| Time [fs] 2322.000000 MD| Conserved quantity [hartree] -0.491120761599E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 487.066152 595.190146 MD| Energy drift per atom [K] 0.232415678468E+03 0.270731557174E+03 MD| Potential energy [hartree] -0.491154090243E+04 -0.491156400604E+04 MD| Kinetic energy [hartree] 0.333286442593E+00 0.374828473576E+00 MD| Temperature [K] 888.130034 998.829783 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.02808465 -4911.5456885142 -4.91E+03 2 Broy./Diag. 0.40E+00 6.7 0.09336604 -4911.3935096573 1.52E-01 3 Broy./Diag. 0.40E+00 8.0 0.08829995 -4911.9438022991 -5.50E-01 4 Broy./Diag. 0.40E+00 7.3 0.03573760 -4911.4113061651 5.32E-01 5 Broy./Diag. 0.40E+00 9.5 0.01923871 -4911.5238501609 -1.13E-01 6 Broy./Diag. 0.40E+00 7.0 0.00744204 -4911.5521955968 -2.83E-02 7 Broy./Diag. 0.40E+00 10.0 0.00382435 -4911.5573034883 -5.11E-03 8 Broy./Diag. 0.40E+00 8.6 0.00330387 -4911.5280642938 2.92E-02 9 Broy./Diag. 0.40E+00 7.3 0.00156144 -4911.5442625561 -1.62E-02 10 Broy./Diag. 0.40E+00 6.9 0.00076857 -4911.5484005144 -4.14E-03 11 Broy./Diag. 0.40E+00 6.8 0.00080066 -4911.5446378087 3.76E-03 12 Broy./Diag. 0.40E+00 6.9 0.00067760 -4911.5462461962 -1.61E-03 13 Broy./Diag. 0.40E+00 8.3 0.00032334 -4911.5460779071 1.68E-04 14 Broy./Diag. 0.40E+00 7.3 0.00013833 -4911.5461722629 -9.44E-05 15 Broy./Diag. 0.40E+00 8.2 0.00022826 -4911.5465948276 -4.23E-04 16 Broy./Diag. 0.40E+00 8.4 0.00029988 -4911.5469251549 -3.30E-04 17 Broy./Diag. 0.40E+00 7.7 0.00017256 -4911.5475967025 -6.72E-04 18 Broy./Diag. 0.40E+00 10.9 0.00019078 -4911.5472159963 3.81E-04 19 Broy./Diag. 0.40E+00 7.2 0.00015125 -4911.5478257766 -6.10E-04 20 Broy./Diag. 0.40E+00 6.9 0.00009420 -4911.5477321310 9.36E-05 21 Broy./Diag. 0.40E+00 7.3 0.00005849 -4911.5476806864 5.14E-05 22 Broy./Diag. 0.40E+00 8.1 0.00008849 -4911.5477866390 -1.06E-04 23 Broy./Diag. 0.40E+00 7.1 0.00006196 -4911.5478012599 -1.46E-05 24 Broy./Diag. 0.40E+00 8.4 0.00005392 -4911.5478976518 -9.64E-05 25 Broy./Diag. 0.40E+00 8.7 0.00003983 -4911.5477712520 1.26E-04 26 Broy./Diag. 0.40E+00 7.5 0.00003192 -4911.5478731750 -1.02E-04 27 Broy./Diag. 0.40E+00 9.9 0.00001600 -4911.5479084241 -3.52E-05 28 Broy./Diag. 0.40E+00 7.6 0.00003125 -4911.5478879359 2.05E-05 29 Broy./Diag. 0.40E+00 7.3 0.00003264 -4911.5478796474 8.29E-06 30 Broy./Diag. 0.40E+00 6.7 0.00002660 -4911.5478860590 -6.41E-06 31 Broy./Diag. 0.40E+00 7.2 0.00002051 -4911.5479614176 -7.54E-05 32 Broy./Diag. 0.40E+00 7.1 0.00001574 -4911.5479137904 4.76E-05 33 Broy./Diag. 0.40E+00 7.3 0.00000925 -4911.5479036746 1.01E-05 34 Broy./Diag. 0.40E+00 7.0 0.00001088 -4911.5479381431 -3.45E-05 35 Broy./Diag. 0.40E+00 7.3 0.00001393 -4911.5479513059 -1.32E-05 36 Broy./Diag. 0.40E+00 7.9 0.00001346 -4911.5479498135 1.49E-06 37 Broy./Diag. 0.40E+00 7.1 0.00001234 -4911.5479168573 3.30E-05 38 Broy./Diag. 0.40E+00 7.3 0.00000859 -4911.5479602904 -4.34E-05 39 Broy./Diag. 0.40E+00 7.3 0.00000644 -4911.5479729607 -1.27E-05 40 Broy./Diag. 0.40E+00 6.6 0.00000727 -4911.5479500826 2.29E-05 41 Broy./Diag. 0.40E+00 7.2 0.00000876 -4911.5479510195 -9.37E-07 42 Broy./Diag. 0.40E+00 7.1 0.00000680 -4911.5479644529 -1.34E-05 43 Broy./Diag. 0.40E+00 7.3 0.00000663 -4911.5479824394 -1.80E-05 44 Broy./Diag. 0.40E+00 7.5 0.00000385 -4911.5479626883 1.98E-05 45 Broy./Diag. 0.40E+00 7.3 0.00000345 -4911.5479666565 -3.97E-06 46 Broy./Diag. 0.40E+00 7.5 0.00000290 -4911.5479793869 -1.27E-05 47 Broy./Diag. 0.40E+00 7.1 0.00000496 -4911.5479806408 -1.25E-06 48 Broy./Diag. 0.40E+00 7.3 0.00000413 -4911.5479758372 4.80E-06 49 Broy./Diag. 0.40E+00 7.1 0.00000455 -4911.5479696491 6.19E-06 50 Broy./Diag. 0.40E+00 7.1 0.00000240 -4911.5479851292 -1.55E-05 51 Broy./Diag. 0.40E+00 7.1 0.00000195 -4911.5479841111 1.02E-06 52 Broy./Diag. 0.40E+00 7.5 0.00000156 -4911.5479799720 4.14E-06 53 Broy./Diag. 0.40E+00 7.3 0.00000240 -4911.5479814570 -1.49E-06 54 Broy./Diag. 0.40E+00 7.1 0.00000168 -4911.5479850425 -3.59E-06 55 Broy./Diag. 0.40E+00 7.3 0.00000232 -4911.5479884995 -3.46E-06 56 Broy./Diag. 0.40E+00 6.9 0.00000150 -4911.5479816643 6.84E-06 57 Broy./Diag. 0.40E+00 7.0 0.00000138 -4911.5479846676 -3.00E-06 58 Broy./Diag. 0.40E+00 6.9 0.00000097 -4911.5479887693 -4.10E-06 *** SCF run converged in 58 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008290071498 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.75546474474868 Hartree energy: 1781.47971703472990 Exchange-correlation energy: -779.45457734806541 Electronic entropic energy: -0.23825358586487 Fermi energy: 0.08719376637858 Total energy: -4911.54798876931818 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.547993066852541 MD| *************************************************************************** MD| Step number 1162 MD| Time [fs] 2324.000000 MD| Conserved quantity [hartree] -0.491120657250E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 445.868836 595.061642 MD| Energy drift per atom [K] 0.234583476999E+03 0.270700448671E+03 MD| Potential energy [hartree] -0.491154799307E+04 -0.491156399226E+04 MD| Kinetic energy [hartree] 0.341420562982E+00 0.374799723223E+00 MD| Temperature [K] 909.805553 998.753170 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.03550285 -4911.5516570168 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.12321633 -4911.3768570371 1.75E-01 3 Broy./Diag. 0.40E+00 7.0 0.11302803 -4912.0168839943 -6.40E-01 4 Broy./Diag. 0.40E+00 6.9 0.04348134 -4911.4207455099 5.96E-01 5 Broy./Diag. 0.40E+00 6.9 0.02167268 -4911.5286561155 -1.08E-01 6 Broy./Diag. 0.40E+00 7.3 0.00735035 -4911.5526899776 -2.40E-02 7 Broy./Diag. 0.40E+00 7.1 0.00460107 -4911.5669946172 -1.43E-02 8 Broy./Diag. 0.40E+00 6.8 0.00344197 -4911.5308754146 3.61E-02 9 Broy./Diag. 0.40E+00 6.8 0.00190892 -4911.5501171987 -1.92E-02 10 Broy./Diag. 0.40E+00 7.3 0.00094130 -4911.5540414219 -3.92E-03 11 Broy./Diag. 0.40E+00 7.1 0.00083114 -4911.5511485207 2.89E-03 12 Broy./Diag. 0.40E+00 7.1 0.00071411 -4911.5522558459 -1.11E-03 13 Broy./Diag. 0.40E+00 7.1 0.00036900 -4911.5515098670 7.46E-04 14 Broy./Diag. 0.40E+00 7.1 0.00019426 -4911.5523147511 -8.05E-04 15 Broy./Diag. 0.40E+00 7.1 0.00016806 -4911.5531570054 -8.42E-04 16 Broy./Diag. 0.40E+00 6.7 0.00018074 -4911.5525468194 6.10E-04 17 Broy./Diag. 0.40E+00 7.1 0.00020795 -4911.5537871114 -1.24E-03 18 Broy./Diag. 0.40E+00 7.3 0.00011429 -4911.5538822998 -9.52E-05 19 Broy./Diag. 0.40E+00 7.2 0.00008184 -4911.5540475550 -1.65E-04 20 Broy./Diag. 0.40E+00 7.3 0.00007725 -4911.5539468172 1.01E-04 21 Broy./Diag. 0.40E+00 6.9 0.00004177 -4911.5542247705 -2.78E-04 22 Broy./Diag. 0.40E+00 7.1 0.00003537 -4911.5542290890 -4.32E-06 23 Broy./Diag. 0.40E+00 6.9 0.00001671 -4911.5541339656 9.51E-05 24 Broy./Diag. 0.40E+00 7.1 0.00002940 -4911.5542753556 -1.41E-04 25 Broy./Diag. 0.40E+00 7.0 0.00002663 -4911.5542660570 9.30E-06 26 Broy./Diag. 0.40E+00 7.1 0.00001006 -4911.5542372802 2.88E-05 27 Broy./Diag. 0.40E+00 6.9 0.00001363 -4911.5542359428 1.34E-06 28 Broy./Diag. 0.40E+00 7.1 0.00000981 -4911.5542758577 -3.99E-05 29 Broy./Diag. 0.40E+00 7.1 0.00000837 -4911.5542478663 2.80E-05 30 Broy./Diag. 0.40E+00 7.5 0.00000464 -4911.5542153652 3.25E-05 31 Broy./Diag. 0.40E+00 7.5 0.00000535 -4911.5542449225 -2.96E-05 32 Broy./Diag. 0.40E+00 7.4 0.00000555 -4911.5542347863 1.01E-05 33 Broy./Diag. 0.40E+00 6.8 0.00000476 -4911.5542284175 6.37E-06 34 Broy./Diag. 0.40E+00 7.0 0.00000345 -4911.5542194999 8.92E-06 35 Broy./Diag. 0.40E+00 7.1 0.00000340 -4911.5542310922 -1.16E-05 36 Broy./Diag. 0.40E+00 7.3 0.00000257 -4911.5542245342 6.56E-06 37 Broy./Diag. 0.40E+00 7.1 0.00000176 -4911.5542097051 1.48E-05 38 Broy./Diag. 0.40E+00 7.1 0.00000227 -4911.5542189633 -9.26E-06 39 Broy./Diag. 0.40E+00 7.1 0.00000296 -4911.5542165868 2.38E-06 40 Broy./Diag. 0.40E+00 6.6 0.00000268 -4911.5542177184 -1.13E-06 41 Broy./Diag. 0.40E+00 7.3 0.00000143 -4911.5542075008 1.02E-05 42 Broy./Diag. 0.40E+00 7.1 0.00000138 -4911.5542114181 -3.92E-06 43 Broy./Diag. 0.40E+00 7.1 0.00000091 -4911.5542160644 -4.65E-06 *** SCF run converged in 43 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008252682679 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.69291791096930 Hartree energy: 1781.51704580250907 Exchange-correlation energy: -779.43548867023719 Electronic entropic energy: -0.23835110142885 Fermi energy: 0.08709932881286 Total energy: -4911.55421606435448 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.554209074447499 MD| *************************************************************************** MD| Step number 1163 MD| Time [fs] 2326.000000 MD| Conserved quantity [hartree] -0.491121298073E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 313.175131 594.819263 MD| Energy drift per atom [K] 0.221270618894E+03 0.270657946668E+03 MD| Potential energy [hartree] -0.491155420907E+04 -0.491156398384E+04 MD| Kinetic energy [hartree] 0.341228347354E+00 0.374770857036E+00 MD| Temperature [K] 909.293344 998.676248 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.03805402 -4911.5565035316 -4.91E+03 2 Broy./Diag. 0.40E+00 7.2 0.13680091 -4911.3873953117 1.69E-01 3 Broy./Diag. 0.40E+00 7.1 0.12315668 -4912.0008026325 -6.13E-01 4 Broy./Diag. 0.40E+00 7.2 0.04793867 -4911.4340490539 5.67E-01 5 Broy./Diag. 0.40E+00 7.3 0.02150733 -4911.5387139360 -1.05E-01 6 Broy./Diag. 0.40E+00 7.1 0.00702027 -4911.5519930046 -1.33E-02 7 Broy./Diag. 0.40E+00 7.1 0.00505310 -4911.5724632707 -2.05E-02 8 Broy./Diag. 0.40E+00 8.2 0.00327472 -4911.5336045026 3.89E-02 9 Broy./Diag. 0.40E+00 7.4 0.00195920 -4911.5555249833 -2.19E-02 10 Broy./Diag. 0.40E+00 7.1 0.00095744 -4911.5575242303 -2.00E-03 11 Broy./Diag. 0.40E+00 7.3 0.00076441 -4911.5558231893 1.70E-03 12 Broy./Diag. 0.40E+00 7.2 0.00065531 -4911.5573793199 -1.56E-03 13 Broy./Diag. 0.40E+00 7.2 0.00034241 -4911.5560667852 1.31E-03 14 Broy./Diag. 0.40E+00 7.7 0.00028148 -4911.5571268032 -1.06E-03 15 Broy./Diag. 0.40E+00 7.2 0.00017243 -4911.5582213055 -1.09E-03 16 Broy./Diag. 0.40E+00 7.9 0.00015999 -4911.5570000058 1.22E-03 17 Broy./Diag. 0.40E+00 7.3 0.00019850 -4911.5588994283 -1.90E-03 18 Broy./Diag. 0.40E+00 7.2 0.00012552 -4911.5590722268 -1.73E-04 19 Broy./Diag. 0.40E+00 7.1 0.00008729 -4911.5589016130 1.71E-04 20 Broy./Diag. 0.40E+00 7.3 0.00007613 -4911.5588297686 7.18E-05 21 Broy./Diag. 0.40E+00 7.1 0.00004273 -4911.5591405501 -3.11E-04 22 Broy./Diag. 0.40E+00 7.5 0.00003614 -4911.5592080978 -6.75E-05 23 Broy./Diag. 0.40E+00 7.3 0.00002113 -4911.5589634887 2.45E-04 24 Broy./Diag. 0.40E+00 7.1 0.00003597 -4911.5592149486 -2.51E-04 25 Broy./Diag. 0.40E+00 6.7 0.00002684 -4911.5592392867 -2.43E-05 26 Broy./Diag. 0.40E+00 7.1 0.00001972 -4911.5591433542 9.59E-05 27 Broy./Diag. 0.40E+00 7.7 0.00001612 -4911.5590962552 4.71E-05 28 Broy./Diag. 0.40E+00 7.3 0.00001509 -4911.5591574845 -6.12E-05 29 Broy./Diag. 0.40E+00 7.1 0.00001199 -4911.5592150785 -5.76E-05 30 Broy./Diag. 0.40E+00 7.0 0.00001056 -4911.5590864027 1.29E-04 31 Broy./Diag. 0.40E+00 7.1 0.00001201 -4911.5591297740 -4.34E-05 32 Broy./Diag. 0.40E+00 6.9 0.00001073 -4911.5591787359 -4.90E-05 33 Broy./Diag. 0.40E+00 8.1 0.00000673 -4911.5591696142 9.12E-06 34 Broy./Diag. 0.40E+00 6.9 0.00000600 -4911.5591330824 3.65E-05 35 Broy./Diag. 0.40E+00 6.9 0.00000429 -4911.5591122481 2.08E-05 36 Broy./Diag. 0.40E+00 7.1 0.00000455 -4911.5591607871 -4.85E-05 37 Broy./Diag. 0.40E+00 7.1 0.00000378 -4911.5591388662 2.19E-05 38 Broy./Diag. 0.40E+00 7.3 0.00000340 -4911.5591239535 1.49E-05 39 Broy./Diag. 0.40E+00 7.3 0.00000272 -4911.5591283559 -4.40E-06 40 Broy./Diag. 0.40E+00 7.1 0.00000254 -4911.5591411345 -1.28E-05 41 Broy./Diag. 0.40E+00 7.5 0.00000218 -4911.5591442081 -3.07E-06 42 Broy./Diag. 0.40E+00 7.0 0.00000279 -4911.5591179153 2.63E-05 43 Broy./Diag. 0.40E+00 7.2 0.00000239 -4911.5591326955 -1.48E-05 44 Broy./Diag. 0.40E+00 7.7 0.00000215 -4911.5591373734 -4.68E-06 45 Broy./Diag. 0.40E+00 7.1 0.00000148 -4911.5591331450 4.23E-06 46 Broy./Diag. 0.40E+00 7.3 0.00000119 -4911.5591266125 6.53E-06 47 Broy./Diag. 0.40E+00 7.3 0.00000108 -4911.5591259623 6.50E-07 48 Broy./Diag. 0.40E+00 6.9 0.00000145 -4911.5591341766 -8.21E-06 49 Broy./Diag. 0.40E+00 7.1 0.00000126 -4911.5591267806 7.40E-06 50 Broy./Diag. 0.40E+00 7.1 0.00000118 -4911.5591258275 9.53E-07 51 Broy./Diag. 0.40E+00 7.1 0.00000108 -4911.5591275980 -1.77E-06 52 Broy./Diag. 0.40E+00 6.9 0.00000096 -4911.5591303749 -2.78E-06 *** SCF run converged in 52 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008227266536 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.63268654898957 Hartree energy: 1781.55385965597725 Exchange-correlation energy: -779.41683101714659 Electronic entropic energy: -0.23850531947488 Fermi energy: 0.08700217536462 Total energy: -4911.55913037490336 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.559125429469532 MD| *************************************************************************** MD| Step number 1164 MD| Time [fs] 2328.000000 MD| Conserved quantity [hartree] -0.491122163136E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 384.411728 594.638501 MD| Energy drift per atom [K] 0.203299232206E+03 0.270600078356E+03 MD| Potential energy [hartree] -0.491155912543E+04 -0.491156397967E+04 MD| Kinetic energy [hartree] 0.337494068784E+00 0.374738832303E+00 MD| Temperature [K] 899.342369 998.590910 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.03520140 -4911.5593940049 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.12784199 -4911.4156984625 1.44E-01 3 Broy./Diag. 0.40E+00 6.9 0.11725759 -4911.9280018057 -5.12E-01 4 Broy./Diag. 0.40E+00 7.3 0.04788000 -4911.4382704849 4.90E-01 5 Broy./Diag. 0.40E+00 7.3 0.02090043 -4911.5510375798 -1.13E-01 6 Broy./Diag. 0.40E+00 6.9 0.00738055 -4911.5534992560 -2.46E-03 7 Broy./Diag. 0.40E+00 7.2 0.00462251 -4911.5704841290 -1.70E-02 8 Broy./Diag. 0.40E+00 7.2 0.00345461 -4911.5419364624 2.85E-02 9 Broy./Diag. 0.40E+00 6.9 0.00193340 -4911.5616813617 -1.97E-02 10 Broy./Diag. 0.40E+00 6.9 0.00101928 -4911.5583111327 3.37E-03 11 Broy./Diag. 0.40E+00 7.3 0.00090104 -4911.5567512529 1.56E-03 12 Broy./Diag. 0.40E+00 7.1 0.00066643 -4911.5616993044 -4.95E-03 13 Broy./Diag. 0.40E+00 7.3 0.00030729 -4911.5601040506 1.60E-03 14 Broy./Diag. 0.40E+00 7.1 0.00018307 -4911.5591532177 9.51E-04 15 Broy./Diag. 0.40E+00 7.3 0.00019002 -4911.5607597080 -1.61E-03 16 Broy./Diag. 0.40E+00 6.9 0.00017037 -4911.5610574844 -2.98E-04 17 Broy./Diag. 0.40E+00 7.3 0.00014400 -4911.5612523747 -1.95E-04 18 Broy./Diag. 0.40E+00 7.0 0.00013910 -4911.5614477574 -1.95E-04 19 Broy./Diag. 0.40E+00 6.9 0.00006534 -4911.5618420205 -3.94E-04 20 Broy./Diag. 0.40E+00 7.1 0.00006472 -4911.5616642568 1.78E-04 21 Broy./Diag. 0.40E+00 6.9 0.00004235 -4911.5619453756 -2.81E-04 22 Broy./Diag. 0.40E+00 7.2 0.00002200 -4911.5619505601 -5.18E-06 23 Broy./Diag. 0.40E+00 7.6 0.00001384 -4911.5619541653 -3.61E-06 24 Broy./Diag. 0.40E+00 6.9 0.00001240 -4911.5619518636 2.30E-06 25 Broy./Diag. 0.40E+00 7.0 0.00001452 -4911.5619696409 -1.78E-05 26 Broy./Diag. 0.40E+00 6.9 0.00001492 -4911.5619767926 -7.15E-06 27 Broy./Diag. 0.40E+00 7.1 0.00000983 -4911.5619546628 2.21E-05 28 Broy./Diag. 0.40E+00 7.1 0.00001001 -4911.5619726605 -1.80E-05 29 Broy./Diag. 0.40E+00 7.3 0.00000822 -4911.5619545097 1.82E-05 30 Broy./Diag. 0.40E+00 7.2 0.00000661 -4911.5619673869 -1.29E-05 31 Broy./Diag. 0.40E+00 7.5 0.00000321 -4911.5619416961 2.57E-05 32 Broy./Diag. 0.40E+00 7.1 0.00000244 -4911.5619402246 1.47E-06 33 Broy./Diag. 0.40E+00 6.9 0.00000246 -4911.5619393095 9.15E-07 34 Broy./Diag. 0.40E+00 7.3 0.00000195 -4911.5619219683 1.73E-05 35 Broy./Diag. 0.40E+00 7.3 0.00000327 -4911.5619259052 -3.94E-06 36 Broy./Diag. 0.40E+00 7.7 0.00000328 -4911.5619285643 -2.66E-06 37 Broy./Diag. 0.40E+00 7.7 0.00000138 -4911.5619130609 1.55E-05 38 Broy./Diag. 0.40E+00 8.0 0.00000169 -4911.5619151234 -2.06E-06 39 Broy./Diag. 0.40E+00 7.3 0.00000111 -4911.5619143646 7.59E-07 40 Broy./Diag. 0.40E+00 7.0 0.00000078 -4911.5619107207 3.64E-06 *** SCF run converged in 40 steps *** Electronic density on regular grids: -1631.9999999995 0.0000000005 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000022 Total charge density g-space grids: -0.0000000022 Overlap energy of the core charge distribution: 0.00008213420393 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.57912883995641 Hartree energy: 1781.58737299329414 Exchange-correlation energy: -779.39937087770272 Electronic entropic energy: -0.23870129445595 Fermi energy: 0.08691008482888 Total energy: -4911.56191072074216 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.561912158568703 MD| *************************************************************************** MD| Step number 1165 MD| Time [fs] 2330.000000 MD| Conserved quantity [hartree] -0.491123777719E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 295.479424 594.381712 MD| Energy drift per atom [K] 0.169756849324E+03 0.270513517645E+03 MD| Potential energy [hartree] -0.491156191216E+04 -0.491156397790E+04 MD| Kinetic energy [hartree] 0.324134972904E+00 0.374695395514E+00 MD| Temperature [K] 863.743518 998.475161 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 932 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.03146028 -4911.5606854121 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.11519215 -4911.4379377143 1.23E-01 3 Broy./Diag. 0.40E+00 6.9 0.10694240 -4911.8671075249 -4.29E-01 4 Broy./Diag. 0.40E+00 6.6 0.04453426 -4911.4608280434 4.06E-01 5 Broy./Diag. 0.40E+00 8.1 0.01806815 -4911.5539592626 -9.31E-02 6 Broy./Diag. 0.40E+00 7.0 0.00672308 -4911.5516629318 2.30E-03 7 Broy./Diag. 0.40E+00 6.7 0.00449796 -4911.5751617892 -2.35E-02 8 Broy./Diag. 0.40E+00 7.3 0.00320041 -4911.5398079343 3.54E-02 9 Broy./Diag. 0.40E+00 7.1 0.00175303 -4911.5606127684 -2.08E-02 10 Broy./Diag. 0.40E+00 7.0 0.00097240 -4911.5607923167 -1.80E-04 11 Broy./Diag. 0.40E+00 7.1 0.00074901 -4911.5594882195 1.30E-03 12 Broy./Diag. 0.40E+00 7.3 0.00059934 -4911.5622400648 -2.75E-03 13 Broy./Diag. 0.40E+00 6.7 0.00028891 -4911.5605016810 1.74E-03 14 Broy./Diag. 0.40E+00 7.2 0.00025127 -4911.5607420099 -2.40E-04 15 Broy./Diag. 0.40E+00 7.5 0.00014931 -4911.5621441475 -1.40E-03 16 Broy./Diag. 0.40E+00 7.1 0.00014664 -4911.5614075667 7.37E-04 17 Broy./Diag. 0.40E+00 7.1 0.00014815 -4911.5626729900 -1.27E-03 18 Broy./Diag. 0.40E+00 7.4 0.00013478 -4911.5629135422 -2.41E-04 19 Broy./Diag. 0.40E+00 7.1 0.00004205 -4911.5627903146 1.23E-04 20 Broy./Diag. 0.40E+00 7.3 0.00005260 -4911.5628334193 -4.31E-05 21 Broy./Diag. 0.40E+00 7.1 0.00004243 -4911.5631699883 -3.37E-04 22 Broy./Diag. 0.40E+00 8.1 0.00002136 -4911.5630023388 1.68E-04 23 Broy./Diag. 0.40E+00 7.3 0.00001563 -4911.5630124535 -1.01E-05 24 Broy./Diag. 0.40E+00 7.5 0.00000988 -4911.5630945005 -8.20E-05 25 Broy./Diag. 0.40E+00 6.8 0.00001066 -4911.5630510745 4.34E-05 26 Broy./Diag. 0.40E+00 6.8 0.00001139 -4911.5630462556 4.82E-06 27 Broy./Diag. 0.40E+00 7.2 0.00000860 -4911.5631135595 -6.73E-05 28 Broy./Diag. 0.40E+00 6.9 0.00000701 -4911.5630558239 5.77E-05 29 Broy./Diag. 0.40E+00 7.1 0.00000578 -4911.5630526653 3.16E-06 30 Broy./Diag. 0.40E+00 7.4 0.00000624 -4911.5630672543 -1.46E-05 31 Broy./Diag. 0.40E+00 6.9 0.00000303 -4911.5630450907 2.22E-05 32 Broy./Diag. 0.40E+00 6.9 0.00000357 -4911.5630373138 7.78E-06 33 Broy./Diag. 0.40E+00 6.9 0.00000338 -4911.5630603652 -2.31E-05 34 Broy./Diag. 0.40E+00 7.1 0.00000305 -4911.5630310851 2.93E-05 35 Broy./Diag. 0.40E+00 7.5 0.00000255 -4911.5630292133 1.87E-06 36 Broy./Diag. 0.40E+00 7.1 0.00000105 -4911.5630323367 -3.12E-06 37 Broy./Diag. 0.40E+00 7.0 0.00000102 -4911.5630283062 4.03E-06 38 Broy./Diag. 0.40E+00 6.9 0.00000122 -4911.5630211978 7.11E-06 39 Broy./Diag. 0.40E+00 7.7 0.00000116 -4911.5630301412 -8.94E-06 40 Broy./Diag. 0.40E+00 7.5 0.00000113 -4911.5630201368 1.00E-05 41 Broy./Diag. 0.40E+00 7.3 0.00000083 -4911.5630205316 -3.95E-07 *** SCF run converged in 41 steps *** Electronic density on regular grids: -1631.9999999995 0.0000000005 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000022 Total charge density g-space grids: -0.0000000022 Overlap energy of the core charge distribution: 0.00008206919456 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.53370481173806 Hartree energy: 1781.61633652513319 Exchange-correlation energy: -779.38379092847413 Electronic entropic energy: -0.23893050945935 Fermi energy: 0.08682768184084 Total energy: -4911.56302053159652 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.563023553841958 MD| *************************************************************************** MD| Step number 1166 MD| Time [fs] 2332.000000 MD| Conserved quantity [hartree] -0.491124200712E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 302.030701 594.130982 MD| Energy drift per atom [K] 0.160969311795E+03 0.270419568926E+03 MD| Potential energy [hartree] -0.491156302355E+04 -0.491156397708E+04 MD| Kinetic energy [hartree] 0.321016434858E+00 0.374649358670E+00 MD| Temperature [K] 855.433348 998.352484 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 932 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.02820798 -4911.5608839865 -4.91E+03 2 Broy./Diag. 0.40E+00 6.7 0.10330277 -4911.4604014371 1.00E-01 3 Broy./Diag. 0.40E+00 7.0 0.10369257 -4911.8048440990 -3.44E-01 4 Broy./Diag. 0.40E+00 7.2 0.04188063 -4911.4726087183 3.32E-01 5 Broy./Diag. 0.40E+00 7.1 0.01638400 -4911.5615606595 -8.90E-02 6 Broy./Diag. 0.40E+00 7.3 0.00659274 -4911.5490303489 1.25E-02 7 Broy./Diag. 0.40E+00 7.1 0.00436334 -4911.5734754983 -2.44E-02 8 Broy./Diag. 0.40E+00 7.1 0.00300672 -4911.5427176172 3.08E-02 9 Broy./Diag. 0.40E+00 7.1 0.00167053 -4911.5612432639 -1.85E-02 10 Broy./Diag. 0.40E+00 7.4 0.00100540 -4911.5605537396 6.90E-04 11 Broy./Diag. 0.40E+00 8.1 0.00076979 -4911.5595858758 9.68E-04 12 Broy./Diag. 0.40E+00 7.1 0.00059313 -4911.5626751196 -3.09E-03 13 Broy./Diag. 0.40E+00 10.5 0.00037864 -4911.5608585700 1.82E-03 14 Broy./Diag. 0.40E+00 6.9 0.00029742 -4911.5610753275 -2.17E-04 15 Broy./Diag. 0.40E+00 10.3 0.00015415 -4911.5622474526 -1.17E-03 16 Broy./Diag. 0.40E+00 8.1 0.00013672 -4911.5620550094 1.92E-04 17 Broy./Diag. 0.40E+00 6.9 0.00011620 -4911.5627462360 -6.91E-04 18 Broy./Diag. 0.40E+00 7.3 0.00013352 -4911.5630205803 -2.74E-04 19 Broy./Diag. 0.40E+00 7.3 0.00005121 -4911.5629434075 7.72E-05 20 Broy./Diag. 0.40E+00 7.1 0.00004650 -4911.5630988426 -1.55E-04 21 Broy./Diag. 0.40E+00 7.9 0.00004462 -4911.5632394126 -1.41E-04 22 Broy./Diag. 0.40E+00 7.7 0.00001880 -4911.5631311848 1.08E-04 23 Broy./Diag. 0.40E+00 8.1 0.00002280 -4911.5632301148 -9.89E-05 24 Broy./Diag. 0.40E+00 8.7 0.00001812 -4911.5632015137 2.86E-05 25 Broy./Diag. 0.40E+00 7.2 0.00001313 -4911.5632321157 -3.06E-05 26 Broy./Diag. 0.40E+00 9.9 0.00001474 -4911.5631959982 3.61E-05 27 Broy./Diag. 0.40E+00 8.9 0.00001292 -4911.5632375356 -4.15E-05 28 Broy./Diag. 0.40E+00 7.1 0.00000620 -4911.5631910216 4.65E-05 29 Broy./Diag. 0.40E+00 6.9 0.00000679 -4911.5631847886 6.23E-06 30 Broy./Diag. 0.40E+00 8.0 0.00000373 -4911.5632036097 -1.88E-05 31 Broy./Diag. 0.40E+00 7.1 0.00000288 -4911.5631872621 1.63E-05 32 Broy./Diag. 0.40E+00 8.1 0.00000441 -4911.5631851810 2.08E-06 33 Broy./Diag. 0.40E+00 9.0 0.00000444 -4911.5631787128 6.47E-06 34 Broy./Diag. 0.40E+00 8.0 0.00000191 -4911.5631818731 -3.16E-06 35 Broy./Diag. 0.40E+00 11.2 0.00000226 -4911.5631649828 1.69E-05 36 Broy./Diag. 0.40E+00 7.1 0.00000103 -4911.5631765333 -1.16E-05 37 Broy./Diag. 0.40E+00 6.9 0.00000163 -4911.5631689607 7.57E-06 38 Broy./Diag. 0.40E+00 7.1 0.00000159 -4911.5631661565 2.80E-06 39 Broy./Diag. 0.40E+00 7.0 0.00000145 -4911.5631650488 1.11E-06 40 Broy./Diag. 0.40E+00 7.5 0.00000084 -4911.5631666712 -1.62E-06 *** SCF run converged in 40 steps *** Electronic density on regular grids: -1631.9999999995 0.0000000005 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000022 Total charge density g-space grids: -0.0000000022 Overlap energy of the core charge distribution: 0.00008203743911 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.49407715917187 Hartree energy: 1781.64222413387211 Exchange-correlation energy: -779.36996707364312 Electronic entropic energy: -0.23916038653475 Fermi energy: 0.08675387266295 Total energy: -4911.56316667117517 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.563165766746351 MD| *************************************************************************** MD| Step number 1167 MD| Time [fs] 2334.000000 MD| Conserved quantity [hartree] -0.491122951163E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 317.753405 593.894155 MD| Energy drift per atom [K] 0.186928254687E+03 0.270348025383E+03 MD| Potential energy [hartree] -0.491156316577E+04 -0.491156397638E+04 MD| Kinetic energy [hartree] 0.333654138917E+00 0.374614229947E+00 MD| Temperature [K] 889.109859 998.258874 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 932 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.6 0.02445040 -4911.5602568394 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.09171480 -4911.4743667587 8.59E-02 3 Broy./Diag. 0.40E+00 7.6 0.09855281 -4911.7775017207 -3.03E-01 4 Broy./Diag. 0.40E+00 6.9 0.04062705 -4911.4760251162 3.01E-01 5 Broy./Diag. 0.40E+00 7.1 0.01575911 -4911.5645450473 -8.85E-02 6 Broy./Diag. 0.40E+00 7.1 0.00665990 -4911.5513609153 1.32E-02 7 Broy./Diag. 0.40E+00 7.2 0.00516109 -4911.5692290435 -1.79E-02 8 Broy./Diag. 0.40E+00 7.7 0.00308565 -4911.5493280081 1.99E-02 9 Broy./Diag. 0.40E+00 6.9 0.00175065 -4911.5638961122 -1.46E-02 10 Broy./Diag. 0.40E+00 7.0 0.00134092 -4911.5589019387 4.99E-03 11 Broy./Diag. 0.40E+00 7.1 0.00101618 -4911.5566171590 2.28E-03 12 Broy./Diag. 0.40E+00 7.2 0.00057520 -4911.5622554975 -5.64E-03 13 Broy./Diag. 0.40E+00 7.1 0.00037765 -4911.5612451965 1.01E-03 14 Broy./Diag. 0.40E+00 7.1 0.00024560 -4911.5606329863 6.12E-04 15 Broy./Diag. 0.40E+00 7.3 0.00022247 -4911.5605891596 4.38E-05 16 Broy./Diag. 0.40E+00 6.9 0.00020242 -4911.5624426284 -1.85E-03 17 Broy./Diag. 0.40E+00 7.1 0.00016081 -4911.5619589115 4.84E-04 18 Broy./Diag. 0.40E+00 7.3 0.00016653 -4911.5617253556 2.34E-04 19 Broy./Diag. 0.40E+00 7.7 0.00010448 -4911.5626006832 -8.75E-04 20 Broy./Diag. 0.40E+00 7.0 0.00007407 -4911.5622498165 3.51E-04 21 Broy./Diag. 0.40E+00 6.7 0.00006288 -4911.5622937751 -4.40E-05 22 Broy./Diag. 0.40E+00 6.9 0.00003959 -4911.5623719091 -7.81E-05 23 Broy./Diag. 0.40E+00 7.9 0.00004093 -4911.5626057797 -2.34E-04 24 Broy./Diag. 0.40E+00 7.8 0.00005018 -4911.5624475029 1.58E-04 25 Broy./Diag. 0.40E+00 7.1 0.00004618 -4911.5622644117 1.83E-04 26 Broy./Diag. 0.40E+00 7.1 0.00002652 -4911.5624900195 -2.26E-04 27 Broy./Diag. 0.40E+00 6.9 0.00002129 -4911.5624527710 3.72E-05 28 Broy./Diag. 0.40E+00 7.5 0.00001447 -4911.5624445389 8.23E-06 29 Broy./Diag. 0.40E+00 7.3 0.00001511 -4911.5623867976 5.77E-05 30 Broy./Diag. 0.40E+00 7.1 0.00001343 -4911.5624600481 -7.33E-05 31 Broy./Diag. 0.40E+00 7.1 0.00001613 -4911.5624759516 -1.59E-05 32 Broy./Diag. 0.40E+00 7.3 0.00001025 -4911.5624081778 6.78E-05 33 Broy./Diag. 0.40E+00 7.2 0.00000824 -4911.5624348761 -2.67E-05 34 Broy./Diag. 0.40E+00 7.1 0.00000793 -4911.5624340736 8.03E-07 35 Broy./Diag. 0.40E+00 7.3 0.00000733 -4911.5624471497 -1.31E-05 36 Broy./Diag. 0.40E+00 7.3 0.00000643 -4911.5624177744 2.94E-05 37 Broy./Diag. 0.40E+00 6.9 0.00000750 -4911.5624198804 -2.11E-06 38 Broy./Diag. 0.40E+00 7.5 0.00000458 -4911.5624477519 -2.79E-05 39 Broy./Diag. 0.40E+00 7.1 0.00000336 -4911.5624306127 1.71E-05 40 Broy./Diag. 0.40E+00 6.9 0.00000345 -4911.5624334652 -2.85E-06 41 Broy./Diag. 0.40E+00 6.7 0.00000281 -4911.5624293773 4.09E-06 42 Broy./Diag. 0.40E+00 7.5 0.00000313 -4911.5624386689 -9.29E-06 43 Broy./Diag. 0.40E+00 6.7 0.00000398 -4911.5624353013 3.37E-06 44 Broy./Diag. 0.40E+00 6.6 0.00000298 -4911.5624227603 1.25E-05 45 Broy./Diag. 0.40E+00 7.1 0.00000210 -4911.5624352577 -1.25E-05 46 Broy./Diag. 0.40E+00 7.1 0.00000186 -4911.5624318573 3.40E-06 47 Broy./Diag. 0.40E+00 7.3 0.00000138 -4911.5624331603 -1.30E-06 48 Broy./Diag. 0.40E+00 7.3 0.00000153 -4911.5624305742 2.59E-06 49 Broy./Diag. 0.40E+00 7.3 0.00000178 -4911.5624318560 -1.28E-06 50 Broy./Diag. 0.40E+00 7.1 0.00000152 -4911.5624357674 -3.91E-06 51 Broy./Diag. 0.40E+00 7.0 0.00000122 -4911.5624295987 6.17E-06 52 Broy./Diag. 0.40E+00 7.1 0.00000112 -4911.5624325836 -2.98E-06 53 Broy./Diag. 0.40E+00 6.7 0.00000111 -4911.5624319461 6.37E-07 54 Broy./Diag. 0.40E+00 7.2 0.00000087 -4911.5624326382 -6.92E-07 *** SCF run converged in 54 steps *** Electronic density on regular grids: -1631.9999999995 0.0000000005 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000022 Total charge density g-space grids: -0.0000000022 Overlap energy of the core charge distribution: 0.00008202276690 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.46160195598804 Hartree energy: 1781.66382600441148 Exchange-correlation energy: -779.35812273101692 Electronic entropic energy: -0.23939737571344 Fermi energy: 0.08669243699114 Total energy: -4911.56243263818305 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.562432746300146 MD| *************************************************************************** MD| Step number 1168 MD| Time [fs] 2336.000000 MD| Conserved quantity [hartree] -0.491122730977E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 394.617508 593.723541 MD| Energy drift per atom [K] 0.191502531528E+03 0.270280520680E+03 MD| Potential energy [hartree] -0.491156243275E+04 -0.491156397506E+04 MD| Kinetic energy [hartree] 0.335122973764E+00 0.374580418940E+00 MD| Temperature [K] 893.023958 998.168776 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 932 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.01923116 -4911.5592292001 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.06394494 -4911.4918866604 6.73E-02 3 Broy./Diag. 0.40E+00 7.5 0.07487258 -4911.7141678589 -2.22E-01 4 Broy./Diag. 0.40E+00 7.1 0.03647582 -4911.4841167073 2.30E-01 5 Broy./Diag. 0.40E+00 7.0 0.01405081 -4911.5580780346 -7.40E-02 6 Broy./Diag. 0.40E+00 7.0 0.00662061 -4911.5552621086 2.82E-03 7 Broy./Diag. 0.40E+00 6.5 0.00470894 -4911.5654694327 -1.02E-02 8 Broy./Diag. 0.40E+00 7.0 0.00292964 -4911.5502483074 1.52E-02 9 Broy./Diag. 0.40E+00 7.1 0.00176173 -4911.5623737769 -1.21E-02 10 Broy./Diag. 0.40E+00 7.1 0.00146415 -4911.5581814871 4.19E-03 11 Broy./Diag. 0.40E+00 7.5 0.00112741 -4911.5555346416 2.65E-03 12 Broy./Diag. 0.40E+00 6.9 0.00058147 -4911.5604932386 -4.96E-03 13 Broy./Diag. 0.40E+00 7.1 0.00042014 -4911.5601808918 3.12E-04 14 Broy./Diag. 0.40E+00 7.1 0.00041556 -4911.5599418007 2.39E-04 15 Broy./Diag. 0.40E+00 6.6 0.00041560 -4911.5584415244 1.50E-03 16 Broy./Diag. 0.40E+00 6.7 0.00035841 -4911.5608435633 -2.40E-03 17 Broy./Diag. 0.40E+00 6.9 0.00043696 -4911.5613036161 -4.60E-04 18 Broy./Diag. 0.40E+00 7.3 0.00025267 -4911.5599755803 1.33E-03 19 Broy./Diag. 0.40E+00 7.3 0.00015383 -4911.5609507389 -9.75E-04 20 Broy./Diag. 0.40E+00 6.8 0.00015463 -4911.5610554378 -1.05E-04 21 Broy./Diag. 0.40E+00 7.1 0.00013194 -4911.5612207037 -1.65E-04 22 Broy./Diag. 0.40E+00 7.3 0.00010542 -4911.5605566495 6.64E-04 23 Broy./Diag. 0.40E+00 8.0 0.00010044 -4911.5609607045 -4.04E-04 24 Broy./Diag. 0.40E+00 7.2 0.00008895 -4911.5612241602 -2.63E-04 25 Broy./Diag. 0.40E+00 6.8 0.00004847 -4911.5609450234 2.79E-04 26 Broy./Diag. 0.40E+00 6.8 0.00004943 -4911.5609967919 -5.18E-05 27 Broy./Diag. 0.40E+00 6.9 0.00004369 -4911.5610311199 -3.43E-05 28 Broy./Diag. 0.40E+00 7.3 0.00005155 -4911.5612298951 -1.99E-04 29 Broy./Diag. 0.40E+00 6.9 0.00003810 -4911.5610795481 1.50E-04 30 Broy./Diag. 0.40E+00 6.7 0.00003688 -4911.5610213637 5.82E-05 31 Broy./Diag. 0.40E+00 7.1 0.00002173 -4911.5611561755 -1.35E-04 32 Broy./Diag. 0.40E+00 7.9 0.00002482 -4911.5611310757 2.51E-05 33 Broy./Diag. 0.40E+00 7.5 0.00002143 -4911.5611282155 2.86E-06 34 Broy./Diag. 0.40E+00 7.3 0.00003195 -4911.5610713723 5.68E-05 35 Broy./Diag. 0.40E+00 7.7 0.00002539 -4911.5611687985 -9.74E-05 36 Broy./Diag. 0.40E+00 7.1 0.00002729 -4911.5612100026 -4.12E-05 37 Broy./Diag. 0.40E+00 7.2 0.00001374 -4911.5611194922 9.05E-05 38 Broy./Diag. 0.40E+00 7.3 0.00001358 -4911.5611680067 -4.85E-05 39 Broy./Diag. 0.40E+00 7.0 0.00001384 -4911.5611642923 3.71E-06 40 Broy./Diag. 0.40E+00 7.1 0.00001921 -4911.5611896065 -2.53E-05 41 Broy./Diag. 0.40E+00 6.7 0.00001424 -4911.5611429407 4.67E-05 42 Broy./Diag. 0.40E+00 7.3 0.00001564 -4911.5611628810 -1.99E-05 43 Broy./Diag. 0.40E+00 7.1 0.00000999 -4911.5612114740 -4.86E-05 44 Broy./Diag. 0.40E+00 7.3 0.00000840 -4911.5611756842 3.58E-05 45 Broy./Diag. 0.40E+00 7.1 0.00000942 -4911.5611846283 -8.94E-06 46 Broy./Diag. 0.40E+00 6.9 0.00000707 -4911.5611829864 1.64E-06 47 Broy./Diag. 0.40E+00 7.5 0.00000646 -4911.5612012939 -1.83E-05 48 Broy./Diag. 0.40E+00 7.7 0.00000697 -4911.5611970378 4.26E-06 49 Broy./Diag. 0.40E+00 7.5 0.00000470 -4911.5611795652 1.75E-05 50 Broy./Diag. 0.40E+00 7.5 0.00000461 -4911.5612036864 -2.41E-05 51 Broy./Diag. 0.40E+00 6.9 0.00000690 -4911.5612002907 3.40E-06 52 Broy./Diag. 0.40E+00 7.0 0.00000530 -4911.5612006941 -4.03E-07 53 Broy./Diag. 0.40E+00 6.9 0.00000535 -4911.5611921775 8.52E-06 54 Broy./Diag. 0.40E+00 7.3 0.00000476 -4911.5612005025 -8.33E-06 55 Broy./Diag. 0.40E+00 7.1 0.00000322 -4911.5612139375 -1.34E-05 56 Broy./Diag. 0.40E+00 7.7 0.00000233 -4911.5611982611 1.57E-05 57 Broy./Diag. 0.40E+00 7.1 0.00000356 -4911.5612042005 -5.94E-06 58 Broy./Diag. 0.40E+00 7.1 0.00000241 -4911.5612050457 -8.45E-07 59 Broy./Diag. 0.40E+00 6.9 0.00000338 -4911.5612105530 -5.51E-06 60 Broy./Diag. 0.40E+00 7.3 0.00000364 -4911.5612057349 4.82E-06 61 Broy./Diag. 0.40E+00 7.1 0.00000245 -4911.5611993835 6.35E-06 62 Broy./Diag. 0.40E+00 7.1 0.00000178 -4911.5612129460 -1.36E-05 63 Broy./Diag. 0.40E+00 6.7 0.00000225 -4911.5612096417 3.30E-06 64 Broy./Diag. 0.40E+00 6.9 0.00000154 -4911.5612088331 8.09E-07 65 Broy./Diag. 0.40E+00 7.3 0.00000124 -4911.5612076116 1.22E-06 66 Broy./Diag. 0.40E+00 7.1 0.00000142 -4911.5612105487 -2.94E-06 67 Broy./Diag. 0.40E+00 6.9 0.00000127 -4911.5612132254 -2.68E-06 68 Broy./Diag. 0.40E+00 7.3 0.00000097 -4911.5612067686 6.46E-06 *** SCF run converged in 68 steps *** Electronic density on regular grids: -1631.9999999995 0.0000000005 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000022 Total charge density g-space grids: -0.0000000022 Overlap energy of the core charge distribution: 0.00008201297574 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.43806971524464 Hartree energy: 1781.67952148978657 Exchange-correlation energy: -779.34876561660985 Electronic entropic energy: -0.23969188043423 Fermi energy: 0.08664535939618 Total energy: -4911.56120676856426 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.561213866806611 MD| *************************************************************************** MD| Step number 1169 MD| Time [fs] 2338.000000 MD| Conserved quantity [hartree] -0.491122051049E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 494.004113 593.638238 MD| Energy drift per atom [K] 0.205627801371E+03 0.270225214675E+03 MD| Potential energy [hartree] -0.491156121387E+04 -0.491156397270E+04 MD| Kinetic energy [hartree] 0.340703376702E+00 0.374551439434E+00 MD| Temperature [K] 907.894420 998.091552 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 932 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.01821078 -4911.5587553165 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.05601903 -4911.5104528845 4.83E-02 3 Broy./Diag. 0.40E+00 7.5 0.06183387 -4911.6505190703 -1.40E-01 4 Broy./Diag. 0.40E+00 7.1 0.03303425 -4911.4926218782 1.58E-01 5 Broy./Diag. 0.40E+00 7.1 0.01363495 -4911.5643703046 -7.17E-02 6 Broy./Diag. 0.40E+00 7.3 0.00685837 -4911.5543944788 9.98E-03 7 Broy./Diag. 0.40E+00 7.1 0.00442715 -4911.5598082656 -5.41E-03 8 Broy./Diag. 0.40E+00 7.1 0.00256532 -4911.5539399423 5.87E-03 9 Broy./Diag. 0.40E+00 7.3 0.00174634 -4911.5631263678 -9.19E-03 10 Broy./Diag. 0.40E+00 7.3 0.00140904 -4911.5568362400 6.29E-03 11 Broy./Diag. 0.40E+00 6.9 0.00127681 -4911.5546893737 2.15E-03 12 Broy./Diag. 0.40E+00 7.1 0.00061326 -4911.5600487086 -5.36E-03 13 Broy./Diag. 0.40E+00 6.9 0.00048524 -4911.5598247310 2.24E-04 14 Broy./Diag. 0.40E+00 7.3 0.00040652 -4911.5596612861 1.63E-04 15 Broy./Diag. 0.40E+00 7.6 0.00041047 -4911.5581782683 1.48E-03 16 Broy./Diag. 0.40E+00 7.1 0.00039918 -4911.5603536107 -2.18E-03 17 Broy./Diag. 0.40E+00 7.3 0.00056587 -4911.5606590431 -3.05E-04 18 Broy./Diag. 0.40E+00 6.8 0.00037795 -4911.5586881898 1.97E-03 19 Broy./Diag. 0.40E+00 7.1 0.00024501 -4911.5597808395 -1.09E-03 20 Broy./Diag. 0.40E+00 6.9 0.00018799 -4911.5601774585 -3.97E-04 21 Broy./Diag. 0.40E+00 7.3 0.00017817 -4911.5606277385 -4.50E-04 22 Broy./Diag. 0.40E+00 7.5 0.00009412 -4911.5598820437 7.46E-04 23 Broy./Diag. 0.40E+00 7.3 0.00013122 -4911.5601118347 -2.30E-04 24 Broy./Diag. 0.40E+00 6.7 0.00012427 -4911.5605269387 -4.15E-04 25 Broy./Diag. 0.40E+00 7.3 0.00009698 -4911.5602101366 3.17E-04 26 Broy./Diag. 0.40E+00 7.3 0.00013134 -4911.5601193754 9.08E-05 27 Broy./Diag. 0.40E+00 7.3 0.00012187 -4911.5601939682 -7.46E-05 28 Broy./Diag. 0.40E+00 7.3 0.00010875 -4911.5606395895 -4.46E-04 29 Broy./Diag. 0.40E+00 7.1 0.00008683 -4911.5604657505 1.74E-04 30 Broy./Diag. 0.40E+00 7.1 0.00005992 -4911.5602432121 2.23E-04 31 Broy./Diag. 0.40E+00 7.3 0.00003339 -4911.5604601775 -2.17E-04 32 Broy./Diag. 0.40E+00 6.9 0.00004014 -4911.5604670596 -6.88E-06 33 Broy./Diag. 0.40E+00 6.8 0.00005529 -4911.5604608761 6.18E-06 34 Broy./Diag. 0.40E+00 7.1 0.00006385 -4911.5602865988 1.74E-04 35 Broy./Diag. 0.40E+00 6.6 0.00005236 -4911.5604950101 -2.08E-04 36 Broy./Diag. 0.40E+00 7.7 0.00005562 -4911.5606147077 -1.20E-04 37 Broy./Diag. 0.40E+00 7.1 0.00003025 -4911.5604180694 1.97E-04 38 Broy./Diag. 0.40E+00 8.1 0.00002848 -4911.5604733050 -5.52E-05 39 Broy./Diag. 0.40E+00 7.1 0.00001577 -4911.5604885009 -1.52E-05 40 Broy./Diag. 0.40E+00 7.4 0.00002314 -4911.5605367362 -4.82E-05 41 Broy./Diag. 0.40E+00 7.1 0.00001449 -4911.5604796415 5.71E-05 42 Broy./Diag. 0.40E+00 7.1 0.00002182 -4911.5604871630 -7.52E-06 43 Broy./Diag. 0.40E+00 6.9 0.00001677 -4911.5605631494 -7.60E-05 44 Broy./Diag. 0.40E+00 7.1 0.00002123 -4911.5605287430 3.44E-05 45 Broy./Diag. 0.40E+00 7.1 0.00001896 -4911.5605216320 7.11E-06 46 Broy./Diag. 0.40E+00 8.0 0.00001825 -4911.5605081400 1.35E-05 47 Broy./Diag. 0.40E+00 7.1 0.00000963 -4911.5605548196 -4.67E-05 48 Broy./Diag. 0.40E+00 7.3 0.00001032 -4911.5605567851 -1.97E-06 49 Broy./Diag. 0.40E+00 7.3 0.00000603 -4911.5605230497 3.37E-05 50 Broy./Diag. 0.40E+00 7.1 0.00000672 -4911.5605486363 -2.56E-05 51 Broy./Diag. 0.40E+00 7.1 0.00000894 -4911.5605509254 -2.29E-06 52 Broy./Diag. 0.40E+00 7.3 0.00001223 -4911.5605553906 -4.47E-06 53 Broy./Diag. 0.40E+00 6.6 0.00001000 -4911.5605287098 2.67E-05 54 Broy./Diag. 0.40E+00 7.5 0.00000853 -4911.5605447463 -1.60E-05 55 Broy./Diag. 0.40E+00 6.8 0.00000581 -4911.5605745043 -2.98E-05 56 Broy./Diag. 0.40E+00 7.3 0.00000337 -4911.5605512281 2.33E-05 57 Broy./Diag. 0.40E+00 7.6 0.00000437 -4911.5605528125 -1.58E-06 58 Broy./Diag. 0.40E+00 7.1 0.00000275 -4911.5605542005 -1.39E-06 59 Broy./Diag. 0.40E+00 6.8 0.00000390 -4911.5605630306 -8.83E-06 60 Broy./Diag. 0.40E+00 6.6 0.00000448 -4911.5605572516 5.78E-06 61 Broy./Diag. 0.40E+00 7.1 0.00000375 -4911.5605463352 1.09E-05 62 Broy./Diag. 0.40E+00 7.1 0.00000269 -4911.5605645943 -1.83E-05 63 Broy./Diag. 0.40E+00 8.1 0.00000434 -4911.5605652006 -6.06E-07 64 Broy./Diag. 0.40E+00 7.2 0.00000249 -4911.5605631523 2.05E-06 65 Broy./Diag. 0.40E+00 7.3 0.00000214 -4911.5605574744 5.68E-06 66 Broy./Diag. 0.40E+00 7.4 0.00000167 -4911.5605620718 -4.60E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000147 -4911.5605669217 -4.85E-06 68 Broy./Diag. 0.40E+00 7.7 0.00000111 -4911.5605601905 6.73E-06 69 Broy./Diag. 0.40E+00 7.1 0.00000219 -4911.5605620376 -1.85E-06 70 Broy./Diag. 0.40E+00 7.7 0.00000141 -4911.5605639218 -1.88E-06 71 Broy./Diag. 0.40E+00 7.1 0.00000190 -4911.5605678112 -3.89E-06 72 Broy./Diag. 0.40E+00 7.1 0.00000170 -4911.5605643046 3.51E-06 73 Broy./Diag. 0.40E+00 7.1 0.00000113 -4911.5605606294 3.68E-06 74 Broy./Diag. 0.40E+00 6.7 0.00000069 -4911.5605664997 -5.87E-06 *** SCF run converged in 74 steps *** Electronic density on regular grids: -1631.9999999995 0.0000000005 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000022 Total charge density g-space grids: -0.0000000022 Overlap energy of the core charge distribution: 0.00008200134294 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.41927554908807 Hartree energy: 1781.69178089172692 Exchange-correlation energy: -779.34125974992344 Electronic entropic energy: -0.24002267434061 Fermi energy: 0.08660632717317 Total energy: -4911.56056649970287 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.560567410641852 MD| *************************************************************************** MD| Step number 1170 MD| Time [fs] 2340.000000 MD| Conserved quantity [hartree] -0.491122352201E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 540.941939 593.593198 MD| Energy drift per atom [K] 0.199371479629E+03 0.270164655927E+03 MD| Potential energy [hartree] -0.491156056741E+04 -0.491156396979E+04 MD| Kinetic energy [hartree] 0.337045402954E+00 0.374519382993E+00 MD| Temperature [K] 898.146780 998.006129 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 932 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.6 0.01641444 -4911.5584323643 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.04030469 -4911.5260274798 3.24E-02 3 Broy./Diag. 0.40E+00 6.9 0.05829561 -4911.6076228067 -8.16E-02 4 Broy./Diag. 0.40E+00 7.3 0.03618101 -4911.5101968840 9.74E-02 5 Broy./Diag. 0.40E+00 7.5 0.01451119 -4911.5715497343 -6.14E-02 6 Broy./Diag. 0.40E+00 7.5 0.00653444 -4911.5506791598 2.09E-02 7 Broy./Diag. 0.40E+00 7.1 0.00473239 -4911.5603789973 -9.70E-03 8 Broy./Diag. 0.40E+00 7.1 0.00310456 -4911.5532153151 7.16E-03 9 Broy./Diag. 0.40E+00 7.1 0.00182934 -4911.5637030750 -1.05E-02 10 Broy./Diag. 0.40E+00 7.3 0.00176051 -4911.5563765010 7.33E-03 11 Broy./Diag. 0.40E+00 7.5 0.00147474 -4911.5548082024 1.57E-03 12 Broy./Diag. 0.40E+00 7.1 0.00063163 -4911.5598168758 -5.01E-03 13 Broy./Diag. 0.40E+00 7.3 0.00039412 -4911.5591995297 6.17E-04 14 Broy./Diag. 0.40E+00 6.7 0.00054225 -4911.5596241278 -4.25E-04 15 Broy./Diag. 0.40E+00 7.1 0.00041175 -4911.5580084694 1.62E-03 16 Broy./Diag. 0.40E+00 7.1 0.00047608 -4911.5600644687 -2.06E-03 17 Broy./Diag. 0.40E+00 6.8 0.00063148 -4911.5602640166 -2.00E-04 18 Broy./Diag. 0.40E+00 8.2 0.00036555 -4911.5585293923 1.73E-03 19 Broy./Diag. 0.40E+00 7.0 0.00026720 -4911.5595258989 -9.97E-04 20 Broy./Diag. 0.40E+00 10.7 0.00026874 -4911.5596552958 -1.29E-04 21 Broy./Diag. 0.40E+00 7.8 0.00023309 -4911.5603530657 -6.98E-04 22 Broy./Diag. 0.40E+00 10.0 0.00010919 -4911.5594899724 8.63E-04 23 Broy./Diag. 0.40E+00 8.5 0.00019342 -4911.5598355740 -3.46E-04 24 Broy./Diag. 0.40E+00 7.5 0.00015977 -4911.5602663366 -4.31E-04 25 Broy./Diag. 0.40E+00 7.6 0.00012597 -4911.5598666250 4.00E-04 26 Broy./Diag. 0.40E+00 7.1 0.00013987 -4911.5599761837 -1.10E-04 27 Broy./Diag. 0.40E+00 7.1 0.00017435 -4911.5597543156 2.22E-04 28 Broy./Diag. 0.40E+00 8.5 0.00010151 -4911.5603470659 -5.93E-04 29 Broy./Diag. 0.40E+00 7.0 0.00011089 -4911.5601167707 2.30E-04 30 Broy./Diag. 0.40E+00 8.8 0.00007437 -4911.5599212805 1.95E-04 31 Broy./Diag. 0.40E+00 8.5 0.00004762 -4911.5601860125 -2.65E-04 32 Broy./Diag. 0.40E+00 7.7 0.00003354 -4911.5601107142 7.53E-05 33 Broy./Diag. 0.40E+00 10.0 0.00008223 -4911.5601840859 -7.34E-05 34 Broy./Diag. 0.40E+00 7.8 0.00007300 -4911.5599365176 2.48E-04 35 Broy./Diag. 0.40E+00 6.9 0.00007207 -4911.5602078684 -2.71E-04 36 Broy./Diag. 0.40E+00 7.4 0.00007062 -4911.5603070733 -9.92E-05 37 Broy./Diag. 0.40E+00 8.0 0.00003448 -4911.5600696945 2.37E-04 38 Broy./Diag. 0.40E+00 7.1 0.00002220 -4911.5601907735 -1.21E-04 39 Broy./Diag. 0.40E+00 9.8 0.00002511 -4911.5601659299 2.48E-05 40 Broy./Diag. 0.40E+00 7.7 0.00002763 -4911.5602395179 -7.36E-05 41 Broy./Diag. 0.40E+00 7.9 0.00001873 -4911.5601565666 8.30E-05 42 Broy./Diag. 0.40E+00 10.9 0.00002802 -4911.5601855118 -2.89E-05 43 Broy./Diag. 0.40E+00 7.3 0.00002156 -4911.5602706545 -8.51E-05 44 Broy./Diag. 0.40E+00 7.2 0.00002070 -4911.5601908497 7.98E-05 45 Broy./Diag. 0.40E+00 7.2 0.00002077 -4911.5602275377 -3.67E-05 46 Broy./Diag. 0.40E+00 6.9 0.00002210 -4911.5601884486 3.91E-05 47 Broy./Diag. 0.40E+00 6.9 0.00001203 -4911.5602557426 -6.73E-05 48 Broy./Diag. 0.40E+00 7.3 0.00001214 -4911.5602442868 1.15E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000719 -4911.5602096462 3.46E-05 50 Broy./Diag. 0.40E+00 7.3 0.00000811 -4911.5602485007 -3.89E-05 51 Broy./Diag. 0.40E+00 8.0 0.00000840 -4911.5602309142 1.76E-05 52 Broy./Diag. 0.40E+00 6.6 0.00001491 -4911.5602469581 -1.60E-05 53 Broy./Diag. 0.40E+00 6.7 0.00001141 -4911.5602094691 3.75E-05 54 Broy./Diag. 0.40E+00 7.1 0.00001058 -4911.5602381913 -2.87E-05 55 Broy./Diag. 0.40E+00 7.8 0.00000717 -4911.5602686397 -3.04E-05 56 Broy./Diag. 0.40E+00 7.3 0.00000416 -4911.5602341338 3.45E-05 57 Broy./Diag. 0.40E+00 7.3 0.00000315 -4911.5602461771 -1.20E-05 58 Broy./Diag. 0.40E+00 7.1 0.00000327 -4911.5602430175 3.16E-06 59 Broy./Diag. 0.40E+00 7.0 0.00000468 -4911.5602531134 -1.01E-05 60 Broy./Diag. 0.40E+00 7.1 0.00000587 -4911.5602416217 1.15E-05 61 Broy./Diag. 0.40E+00 6.7 0.00000441 -4911.5602343488 7.27E-06 62 Broy./Diag. 0.40E+00 7.3 0.00000357 -4911.5602592359 -2.49E-05 63 Broy./Diag. 0.40E+00 7.2 0.00000345 -4911.5602498457 9.39E-06 64 Broy./Diag. 0.40E+00 7.1 0.00000278 -4911.5602530750 -3.23E-06 65 Broy./Diag. 0.40E+00 7.9 0.00000195 -4911.5602465916 6.48E-06 66 Broy./Diag. 0.40E+00 7.1 0.00000182 -4911.5602526270 -6.04E-06 67 Broy./Diag. 0.40E+00 8.2 0.00000154 -4911.5602550009 -2.37E-06 68 Broy./Diag. 0.40E+00 7.2 0.00000116 -4911.5602465952 8.41E-06 69 Broy./Diag. 0.40E+00 7.1 0.00000182 -4911.5602525106 -5.92E-06 70 Broy./Diag. 0.40E+00 7.3 0.00000212 -4911.5602513679 1.14E-06 71 Broy./Diag. 0.40E+00 8.3 0.00000196 -4911.5602563060 -4.94E-06 72 Broy./Diag. 0.40E+00 7.1 0.00000201 -4911.5602508862 5.42E-06 73 Broy./Diag. 0.40E+00 7.5 0.00000115 -4911.5602495813 1.30E-06 74 Broy./Diag. 0.40E+00 7.1 0.00000071 -4911.5602562246 -6.64E-06 *** SCF run converged in 74 steps *** Electronic density on regular grids: -1631.9999999995 0.0000000005 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000022 Total charge density g-space grids: -0.0000000022 Overlap energy of the core charge distribution: 0.00008200592201 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.40787923889729 Hartree energy: 1781.69930286353338 Exchange-correlation energy: -779.33671086524600 Electronic entropic energy: -0.24038693790649 Fermi energy: 0.08657940010886 Total energy: -4911.56025622457400 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.560255056033384 MD| *************************************************************************** MD| Step number 1171 MD| Time [fs] 2342.000000 MD| Conserved quantity [hartree] -0.491121064459E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 568.060786 593.571394 MD| Energy drift per atom [K] 0.226123866617E+03 0.270127046372E+03 MD| Potential energy [hartree] -0.491156025506E+04 -0.491156396662E+04 MD| Kinetic energy [hartree] 0.349610468522E+00 0.374498111503E+00 MD| Temperature [K] 931.629727 997.949446 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 932 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.01830470 -4911.5581472826 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.05535357 -4911.5663694463 -8.22E-03 3 Broy./Diag. 0.40E+00 7.7 0.05269477 -4911.4889908813 7.74E-02 4 Broy./Diag. 0.40E+00 7.3 0.03584197 -4911.5705794238 -8.16E-02 5 Broy./Diag. 0.40E+00 7.6 0.01669606 -4911.5839596042 -1.34E-02 6 Broy./Diag. 0.40E+00 6.7 0.00732664 -4911.5423228043 4.16E-02 7 Broy./Diag. 0.40E+00 7.1 0.00583748 -4911.5685919044 -2.63E-02 8 Broy./Diag. 0.40E+00 7.1 0.00313814 -4911.5501952768 1.84E-02 9 Broy./Diag. 0.40E+00 6.9 0.00195050 -4911.5637184915 -1.35E-02 10 Broy./Diag. 0.40E+00 6.7 0.00179271 -4911.5545465082 9.17E-03 11 Broy./Diag. 0.40E+00 7.3 0.00159314 -4911.5566813161 -2.13E-03 12 Broy./Diag. 0.40E+00 7.1 0.00079039 -4911.5605039775 -3.82E-03 13 Broy./Diag. 0.40E+00 7.2 0.00047268 -4911.5583731319 2.13E-03 14 Broy./Diag. 0.40E+00 6.7 0.00057637 -4911.5603396164 -1.97E-03 15 Broy./Diag. 0.40E+00 7.1 0.00033662 -4911.5581771171 2.16E-03 16 Broy./Diag. 0.40E+00 7.3 0.00049286 -4911.5599455631 -1.77E-03 17 Broy./Diag. 0.40E+00 7.6 0.00062229 -4911.5595485733 3.97E-04 18 Broy./Diag. 0.40E+00 7.1 0.00039220 -4911.5587974085 7.51E-04 19 Broy./Diag. 0.40E+00 7.3 0.00028656 -4911.5598634615 -1.07E-03 20 Broy./Diag. 0.40E+00 7.3 0.00035881 -4911.5590166350 8.47E-04 21 Broy./Diag. 0.40E+00 7.5 0.00021597 -4911.5603446556 -1.33E-03 22 Broy./Diag. 0.40E+00 6.9 0.00011340 -4911.5594764835 8.68E-04 23 Broy./Diag. 0.40E+00 6.9 0.00021867 -4911.5597590367 -2.83E-04 24 Broy./Diag. 0.40E+00 7.2 0.00019796 -4911.5600603197 -3.01E-04 25 Broy./Diag. 0.40E+00 7.5 0.00012189 -4911.5597528003 3.08E-04 26 Broy./Diag. 0.40E+00 6.9 0.00020097 -4911.5600252548 -2.72E-04 27 Broy./Diag. 0.40E+00 7.4 0.00019256 -4911.5593436920 6.82E-04 28 Broy./Diag. 0.40E+00 7.5 0.00009039 -4911.5601274340 -7.84E-04 29 Broy./Diag. 0.40E+00 7.3 0.00010748 -4911.5599773016 1.50E-04 30 Broy./Diag. 0.40E+00 7.3 0.00008877 -4911.5598170344 1.60E-04 31 Broy./Diag. 0.40E+00 6.7 0.00004639 -4911.5599880843 -1.71E-04 32 Broy./Diag. 0.40E+00 7.1 0.00004249 -4911.5599125723 7.55E-05 33 Broy./Diag. 0.40E+00 7.3 0.00007740 -4911.5600678454 -1.55E-04 34 Broy./Diag. 0.40E+00 6.8 0.00005932 -4911.5597705015 2.97E-04 35 Broy./Diag. 0.40E+00 7.2 0.00007365 -4911.5599607490 -1.90E-04 36 Broy./Diag. 0.40E+00 6.9 0.00008263 -4911.5600919366 -1.31E-04 37 Broy./Diag. 0.40E+00 7.1 0.00004320 -4911.5599433735 1.49E-04 38 Broy./Diag. 0.40E+00 6.9 0.00002752 -4911.5600135066 -7.01E-05 39 Broy./Diag. 0.40E+00 6.9 0.00002957 -4911.5599361681 7.73E-05 40 Broy./Diag. 0.40E+00 7.3 0.00002223 -4911.5600596762 -1.24E-04 41 Broy./Diag. 0.40E+00 6.6 0.00001707 -4911.5599952880 6.44E-05 42 Broy./Diag. 0.40E+00 7.0 0.00003303 -4911.5599880116 7.28E-06 43 Broy./Diag. 0.40E+00 7.1 0.00002988 -4911.5600553090 -6.73E-05 44 Broy./Diag. 0.40E+00 7.3 0.00001988 -4911.5600216997 3.36E-05 45 Broy./Diag. 0.40E+00 7.1 0.00002578 -4911.5600617407 -4.00E-05 46 Broy./Diag. 0.40E+00 7.0 0.00002208 -4911.5599665768 9.52E-05 47 Broy./Diag. 0.40E+00 7.1 0.00001324 -4911.5600383618 -7.18E-05 48 Broy./Diag. 0.40E+00 6.7 0.00001112 -4911.5600503102 -1.19E-05 49 Broy./Diag. 0.40E+00 7.6 0.00000870 -4911.5600244090 2.59E-05 50 Broy./Diag. 0.40E+00 7.9 0.00000721 -4911.5600377410 -1.33E-05 51 Broy./Diag. 0.40E+00 8.0 0.00000934 -4911.5600279372 9.80E-06 52 Broy./Diag. 0.40E+00 7.3 0.00001298 -4911.5600614997 -3.36E-05 53 Broy./Diag. 0.40E+00 7.3 0.00001169 -4911.5600183889 4.31E-05 54 Broy./Diag. 0.40E+00 7.1 0.00001116 -4911.5600199135 -1.52E-06 55 Broy./Diag. 0.40E+00 7.3 0.00000828 -4911.5600522723 -3.24E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000391 -4911.5600410576 1.12E-05 57 Broy./Diag. 0.40E+00 7.2 0.00000400 -4911.5600448016 -3.74E-06 58 Broy./Diag. 0.40E+00 7.1 0.00000347 -4911.5600332869 1.15E-05 59 Broy./Diag. 0.40E+00 7.8 0.00000413 -4911.5600489045 -1.56E-05 60 Broy./Diag. 0.40E+00 7.1 0.00000450 -4911.5600469028 2.00E-06 61 Broy./Diag. 0.40E+00 7.4 0.00000481 -4911.5600349218 1.20E-05 62 Broy./Diag. 0.40E+00 6.9 0.00000350 -4911.5600439814 -9.06E-06 63 Broy./Diag. 0.40E+00 6.9 0.00000410 -4911.5600437731 2.08E-07 64 Broy./Diag. 0.40E+00 7.5 0.00000308 -4911.5600538277 -1.01E-05 65 Broy./Diag. 0.40E+00 6.7 0.00000204 -4911.5600408612 1.30E-05 66 Broy./Diag. 0.40E+00 6.9 0.00000178 -4911.5600433753 -2.51E-06 67 Broy./Diag. 0.40E+00 7.3 0.00000154 -4911.5600489418 -5.57E-06 68 Broy./Diag. 0.40E+00 7.3 0.00000125 -4911.5600456748 3.27E-06 69 Broy./Diag. 0.40E+00 7.1 0.00000219 -4911.5600456157 5.91E-08 70 Broy./Diag. 0.40E+00 6.9 0.00000242 -4911.5600408148 4.80E-06 71 Broy./Diag. 0.40E+00 7.1 0.00000154 -4911.5600512949 -1.05E-05 72 Broy./Diag. 0.40E+00 7.8 0.00000177 -4911.5600483103 2.98E-06 73 Broy./Diag. 0.40E+00 6.5 0.00000140 -4911.5600429723 5.34E-06 74 Broy./Diag. 0.40E+00 6.9 0.00000085 -4911.5600466678 -3.70E-06 *** SCF run converged in 74 steps *** Electronic density on regular grids: -1631.9999999995 0.0000000005 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000022 Total charge density g-space grids: -0.0000000022 Overlap energy of the core charge distribution: 0.00008203120912 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.40445587972090 Hartree energy: 1781.70178436165861 Exchange-correlation energy: -779.33519476269498 Electronic entropic energy: -0.24075166442914 Fermi energy: 0.08656978148467 Total energy: -4911.56004666782974 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.560047698400012 MD| *************************************************************************** MD| Step number 1172 MD| Time [fs] 2344.000000 MD| Conserved quantity [hartree] -0.491119418334E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 538.103662 593.524067 MD| Energy drift per atom [K] 0.260321533778E+03 0.270118679894E+03 MD| Potential energy [hartree] -0.491156004770E+04 -0.491156396327E+04 MD| Kinetic energy [hartree] 0.365864360843E+00 0.374490744821E+00 MD| Temperature [K] 974.942529 997.929815 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 932 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02217240 -4911.5583787848 -4.91E+03 2 Broy./Diag. 0.40E+00 7.7 0.05961110 -4911.5866716297 -2.83E-02 3 Broy./Diag. 0.40E+00 7.3 0.06197624 -4911.4533456424 1.33E-01 4 Broy./Diag. 0.40E+00 6.9 0.03551918 -4911.5839228488 -1.31E-01 5 Broy./Diag. 0.40E+00 7.5 0.01627101 -4911.5840274581 -1.05E-04 6 Broy./Diag. 0.40E+00 6.7 0.00877861 -4911.5463592666 3.77E-02 7 Broy./Diag. 0.40E+00 7.3 0.00589292 -4911.5683656659 -2.20E-02 8 Broy./Diag. 0.40E+00 6.9 0.00257815 -4911.5537782767 1.46E-02 9 Broy./Diag. 0.40E+00 6.9 0.00216707 -4911.5669540522 -1.32E-02 10 Broy./Diag. 0.40E+00 6.9 0.00217177 -4911.5543559305 1.26E-02 11 Broy./Diag. 0.40E+00 7.4 0.00169031 -4911.5575296262 -3.17E-03 12 Broy./Diag. 0.40E+00 7.5 0.00092499 -4911.5614534890 -3.92E-03 13 Broy./Diag. 0.40E+00 7.1 0.00071497 -4911.5592999624 2.15E-03 14 Broy./Diag. 0.40E+00 7.2 0.00055118 -4911.5609930470 -1.69E-03 15 Broy./Diag. 0.40E+00 7.3 0.00028126 -4911.5590503540 1.94E-03 16 Broy./Diag. 0.40E+00 6.9 0.00052845 -4911.5608237174 -1.77E-03 17 Broy./Diag. 0.40E+00 7.2 0.00049894 -4911.5599056332 9.18E-04 18 Broy./Diag. 0.40E+00 6.6 0.00037004 -4911.5593709590 5.35E-04 19 Broy./Diag. 0.40E+00 7.5 0.00033223 -4911.5603396014 -9.69E-04 20 Broy./Diag. 0.40E+00 6.8 0.00031294 -4911.5597564682 5.83E-04 21 Broy./Diag. 0.40E+00 7.5 0.00020213 -4911.5608363973 -1.08E-03 22 Broy./Diag. 0.40E+00 7.8 0.00014186 -4911.5597612287 1.08E-03 23 Broy./Diag. 0.40E+00 6.9 0.00019698 -4911.5603372920 -5.76E-04 24 Broy./Diag. 0.40E+00 7.3 0.00019429 -4911.5605037028 -1.66E-04 25 Broy./Diag. 0.40E+00 7.3 0.00014392 -4911.5599955215 5.08E-04 26 Broy./Diag. 0.40E+00 7.0 0.00016511 -4911.5603780234 -3.83E-04 27 Broy./Diag. 0.40E+00 6.9 0.00014911 -4911.5598319044 5.46E-04 28 Broy./Diag. 0.40E+00 6.9 0.00009694 -4911.5605530249 -7.21E-04 29 Broy./Diag. 0.40E+00 7.2 0.00009554 -4911.5601823982 3.71E-04 30 Broy./Diag. 0.40E+00 7.5 0.00007685 -4911.5601529586 2.94E-05 31 Broy./Diag. 0.40E+00 7.5 0.00005534 -4911.5603709986 -2.18E-04 32 Broy./Diag. 0.40E+00 7.1 0.00005454 -4911.5602038910 1.67E-04 33 Broy./Diag. 0.40E+00 7.2 0.00006750 -4911.5603801436 -1.76E-04 34 Broy./Diag. 0.40E+00 6.9 0.00005437 -4911.5600922038 2.88E-04 35 Broy./Diag. 0.40E+00 7.1 0.00006742 -4911.5603451030 -2.53E-04 36 Broy./Diag. 0.40E+00 6.8 0.00006962 -4911.5603465847 -1.48E-06 37 Broy./Diag. 0.40E+00 7.3 0.00004398 -4911.5601697309 1.77E-04 38 Broy./Diag. 0.40E+00 7.0 0.00003089 -4911.5603337362 -1.64E-04 39 Broy./Diag. 0.40E+00 7.5 0.00002946 -4911.5602370802 9.67E-05 40 Broy./Diag. 0.40E+00 7.3 0.00002716 -4911.5603533653 -1.16E-04 41 Broy./Diag. 0.40E+00 7.7 0.00002135 -4911.5602404764 1.13E-04 42 Broy./Diag. 0.40E+00 6.9 0.00002952 -4911.5602794582 -3.90E-05 43 Broy./Diag. 0.40E+00 6.9 0.00002900 -4911.5603433207 -6.39E-05 44 Broy./Diag. 0.40E+00 7.1 0.00002324 -4911.5602278185 1.16E-04 45 Broy./Diag. 0.40E+00 7.2 0.00002144 -4911.5603155953 -8.78E-05 46 Broy./Diag. 0.40E+00 7.5 0.00001945 -4911.5602405725 7.50E-05 47 Broy./Diag. 0.40E+00 7.1 0.00001350 -4911.5603203739 -7.98E-05 48 Broy./Diag. 0.40E+00 7.3 0.00001275 -4911.5602957680 2.46E-05 49 Broy./Diag. 0.40E+00 7.0 0.00000918 -4911.5602699768 2.58E-05 50 Broy./Diag. 0.40E+00 6.9 0.00000885 -4911.5603087710 -3.88E-05 51 Broy./Diag. 0.40E+00 7.0 0.00000964 -4911.5602728697 3.59E-05 52 Broy./Diag. 0.40E+00 7.5 0.00001230 -4911.5603019548 -2.91E-05 53 Broy./Diag. 0.40E+00 7.5 0.00001092 -4911.5602580134 4.39E-05 54 Broy./Diag. 0.40E+00 7.2 0.00001087 -4911.5602880796 -3.01E-05 55 Broy./Diag. 0.40E+00 7.2 0.00000815 -4911.5603084809 -2.04E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000543 -4911.5602717638 3.67E-05 57 Broy./Diag. 0.40E+00 7.1 0.00000435 -4911.5602971177 -2.54E-05 58 Broy./Diag. 0.40E+00 7.2 0.00000365 -4911.5602842780 1.28E-05 59 Broy./Diag. 0.40E+00 8.2 0.00000498 -4911.5602956470 -1.14E-05 60 Broy./Diag. 0.40E+00 7.5 0.00000543 -4911.5602834217 1.22E-05 61 Broy./Diag. 0.40E+00 7.3 0.00000452 -4911.5602795075 3.91E-06 62 Broy./Diag. 0.40E+00 7.3 0.00000424 -4911.5602983004 -1.88E-05 63 Broy./Diag. 0.40E+00 6.9 0.00000450 -4911.5602779173 2.04E-05 64 Broy./Diag. 0.40E+00 6.9 0.00000285 -4911.5602915222 -1.36E-05 65 Broy./Diag. 0.40E+00 7.3 0.00000238 -4911.5602830268 8.50E-06 66 Broy./Diag. 0.40E+00 7.7 0.00000228 -4911.5602892042 -6.18E-06 67 Broy./Diag. 0.40E+00 7.6 0.00000175 -4911.5602905884 -1.38E-06 68 Broy./Diag. 0.40E+00 7.1 0.00000140 -4911.5602836023 6.99E-06 69 Broy./Diag. 0.40E+00 7.1 0.00000201 -4911.5602904371 -6.83E-06 70 Broy./Diag. 0.40E+00 7.3 0.00000184 -4911.5602844714 5.97E-06 71 Broy./Diag. 0.40E+00 7.4 0.00000199 -4911.5602892699 -4.80E-06 72 Broy./Diag. 0.40E+00 7.0 0.00000206 -4911.5602844095 4.86E-06 73 Broy./Diag. 0.40E+00 7.3 0.00000146 -4911.5602845273 -1.18E-07 74 Broy./Diag. 0.40E+00 7.1 0.00000092 -4911.5602901152 -5.59E-06 *** SCF run converged in 74 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008205960093 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.40471361561595 Hartree energy: 1781.70166720971201 Exchange-correlation energy: -779.33528249050335 Electronic entropic energy: -0.24104796742586 Fermi energy: 0.08657451396166 Total energy: -4911.56029011524151 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.560286106804597 MD| *************************************************************************** MD| Step number 1173 MD| Time [fs] 2346.000000 MD| Conserved quantity [hartree] -0.491119271040E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 542.157376 593.480276 MD| Energy drift per atom [K] 0.263381506507E+03 0.270112936353E+03 MD| Potential energy [hartree] -0.491156028611E+04 -0.491156396014E+04 MD| Kinetic energy [hartree] 0.367575705273E+00 0.374484849647E+00 MD| Temperature [K] 979.502860 997.914106 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02640745 -4911.5588711985 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.06309813 -4911.5768985324 -1.80E-02 3 Broy./Diag. 0.40E+00 7.1 0.05619659 -4911.5208754090 5.60E-02 4 Broy./Diag. 0.40E+00 7.1 0.03407295 -4911.5519232059 -3.10E-02 5 Broy./Diag. 0.40E+00 7.3 0.01816190 -4911.5936379589 -4.17E-02 6 Broy./Diag. 0.40E+00 7.3 0.00819506 -4911.5511383691 4.25E-02 7 Broy./Diag. 0.40E+00 7.1 0.00531819 -4911.5633265678 -1.22E-02 8 Broy./Diag. 0.40E+00 8.1 0.00285534 -4911.5580032319 5.32E-03 9 Broy./Diag. 0.40E+00 7.0 0.00226615 -4911.5696098343 -1.16E-02 10 Broy./Diag. 0.40E+00 7.5 0.00190295 -4911.5573837216 1.22E-02 11 Broy./Diag. 0.40E+00 7.3 0.00195036 -4911.5577091571 -3.25E-04 12 Broy./Diag. 0.40E+00 7.1 0.00091574 -4911.5626709794 -4.96E-03 13 Broy./Diag. 0.40E+00 7.6 0.00062611 -4911.5607711279 1.90E-03 14 Broy./Diag. 0.40E+00 7.3 0.00051937 -4911.5613784725 -6.07E-04 15 Broy./Diag. 0.40E+00 7.1 0.00031873 -4911.5601329199 1.25E-03 16 Broy./Diag. 0.40E+00 7.1 0.00042946 -4911.5618289350 -1.70E-03 17 Broy./Diag. 0.40E+00 7.1 0.00048383 -4911.5611706107 6.58E-04 18 Broy./Diag. 0.40E+00 6.9 0.00032114 -4911.5602895628 8.81E-04 19 Broy./Diag. 0.40E+00 6.7 0.00024728 -4911.5611806226 -8.91E-04 20 Broy./Diag. 0.40E+00 7.3 0.00025795 -4911.5609120447 2.69E-04 21 Broy./Diag. 0.40E+00 7.3 0.00023470 -4911.5615035208 -5.91E-04 22 Broy./Diag. 0.40E+00 7.5 0.00016834 -4911.5604129659 1.09E-03 23 Broy./Diag. 0.40E+00 7.3 0.00021045 -4911.5610906713 -6.78E-04 24 Broy./Diag. 0.40E+00 7.1 0.00019040 -4911.5613701905 -2.80E-04 25 Broy./Diag. 0.40E+00 7.1 0.00012024 -4911.5607110905 6.59E-04 26 Broy./Diag. 0.40E+00 7.1 0.00012833 -4911.5610166948 -3.06E-04 27 Broy./Diag. 0.40E+00 7.1 0.00013587 -4911.5607424047 2.74E-04 28 Broy./Diag. 0.40E+00 7.3 0.00010135 -4911.5612775431 -5.35E-04 29 Broy./Diag. 0.40E+00 7.1 0.00009689 -4911.5608606953 4.17E-04 30 Broy./Diag. 0.40E+00 7.3 0.00008187 -4911.5608034592 5.72E-05 31 Broy./Diag. 0.40E+00 7.5 0.00005420 -4911.5610898159 -2.86E-04 32 Broy./Diag. 0.40E+00 7.3 0.00005545 -4911.5609053393 1.84E-04 33 Broy./Diag. 0.40E+00 7.1 0.00007384 -4911.5610029902 -9.77E-05 34 Broy./Diag. 0.40E+00 6.7 0.00006366 -4911.5607442695 2.59E-04 35 Broy./Diag. 0.40E+00 7.1 0.00006536 -4911.5610316215 -2.87E-04 36 Broy./Diag. 0.40E+00 6.9 0.00006468 -4911.5610357349 -4.11E-06 37 Broy./Diag. 0.40E+00 7.1 0.00003749 -4911.5608062103 2.30E-04 38 Broy./Diag. 0.40E+00 7.3 0.00002698 -4911.5609636692 -1.57E-04 39 Broy./Diag. 0.40E+00 8.1 0.00003246 -4911.5609050453 5.86E-05 40 Broy./Diag. 0.40E+00 7.5 0.00003776 -4911.5609983014 -9.33E-05 41 Broy./Diag. 0.40E+00 9.4 0.00002766 -4911.5608373761 1.61E-04 42 Broy./Diag. 0.40E+00 7.5 0.00003408 -4911.5608860568 -4.87E-05 43 Broy./Diag. 0.40E+00 8.2 0.00002710 -4911.5609968399 -1.11E-04 44 Broy./Diag. 0.40E+00 10.7 0.00002012 -4911.5608690799 1.28E-04 45 Broy./Diag. 0.40E+00 7.3 0.00002123 -4911.5609174504 -4.84E-05 46 Broy./Diag. 0.40E+00 7.5 0.00002127 -4911.5608597912 5.77E-05 47 Broy./Diag. 0.40E+00 7.1 0.00001472 -4911.5609471520 -8.74E-05 48 Broy./Diag. 0.40E+00 7.5 0.00001585 -4911.5609138333 3.33E-05 49 Broy./Diag. 0.40E+00 7.2 0.00001255 -4911.5608647871 4.90E-05 50 Broy./Diag. 0.40E+00 7.3 0.00001022 -4911.5609225766 -5.78E-05 51 Broy./Diag. 0.40E+00 8.2 0.00001179 -4911.5608940142 2.86E-05 52 Broy./Diag. 0.40E+00 8.8 0.00001565 -4911.5609171801 -2.32E-05 53 Broy./Diag. 0.40E+00 7.2 0.00001211 -4911.5608549031 6.23E-05 54 Broy./Diag. 0.40E+00 10.0 0.00001156 -4911.5608917261 -3.68E-05 55 Broy./Diag. 0.40E+00 8.1 0.00000972 -4911.5609247490 -3.30E-05 56 Broy./Diag. 0.40E+00 6.8 0.00000573 -4911.5608788945 4.59E-05 57 Broy./Diag. 0.40E+00 6.9 0.00000570 -4911.5608966304 -1.77E-05 58 Broy./Diag. 0.40E+00 7.8 0.00000615 -4911.5608849524 1.17E-05 59 Broy./Diag. 0.40E+00 8.1 0.00000698 -4911.5609058439 -2.09E-05 60 Broy./Diag. 0.40E+00 8.0 0.00000755 -4911.5608851669 2.07E-05 61 Broy./Diag. 0.40E+00 9.1 0.00000656 -4911.5608695409 1.56E-05 62 Broy./Diag. 0.40E+00 7.4 0.00000423 -4911.5609006698 -3.11E-05 63 Broy./Diag. 0.40E+00 11.0 0.00000448 -4911.5608855554 1.51E-05 64 Broy./Diag. 0.40E+00 7.8 0.00000397 -4911.5608928917 -7.34E-06 65 Broy./Diag. 0.40E+00 6.9 0.00000331 -4911.5608782514 1.46E-05 66 Broy./Diag. 0.40E+00 6.9 0.00000336 -4911.5608892826 -1.10E-05 67 Broy./Diag. 0.40E+00 7.1 0.00000307 -4911.5608940111 -4.73E-06 68 Broy./Diag. 0.40E+00 7.3 0.00000201 -4911.5608784455 1.56E-05 69 Broy./Diag. 0.40E+00 7.4 0.00000261 -4911.5608862459 -7.80E-06 70 Broy./Diag. 0.40E+00 7.1 0.00000269 -4911.5608820815 4.16E-06 71 Broy./Diag. 0.40E+00 7.3 0.00000275 -4911.5608906180 -8.54E-06 72 Broy./Diag. 0.40E+00 7.3 0.00000265 -4911.5608810011 9.62E-06 73 Broy./Diag. 0.40E+00 7.1 0.00000198 -4911.5608786694 2.33E-06 74 Broy./Diag. 0.40E+00 7.3 0.00000127 -4911.5608888191 -1.01E-05 75 Broy./Diag. 0.40E+00 7.1 0.00000124 -4911.5608831172 5.70E-06 76 Broy./Diag. 0.40E+00 7.3 0.00000139 -4911.5608845091 -1.39E-06 77 Broy./Diag. 0.40E+00 7.7 0.00000125 -4911.5608800018 4.51E-06 78 Broy./Diag. 0.40E+00 7.3 0.00000159 -4911.5608847061 -4.70E-06 79 Broy./Diag. 0.40E+00 6.9 0.00000137 -4911.5608857609 -1.05E-06 80 Broy./Diag. 0.40E+00 6.9 0.00000117 -4911.5608780031 7.76E-06 81 Broy./Diag. 0.40E+00 7.3 0.00000087 -4911.5608826361 -4.63E-06 *** SCF run converged in 81 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008208200030 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.40445865409856 Hartree energy: 1781.70163319273797 Exchange-correlation energy: -779.33535059104588 Electronic entropic energy: -0.24128344732743 Fermi energy: 0.08658135578343 Total energy: -4911.56088263611036 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.560880168238327 MD| *************************************************************************** MD| Step number 1174 MD| Time [fs] 2348.000000 MD| Conserved quantity [hartree] -0.491117447566E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 614.660909 593.498317 MD| Energy drift per atom [K] 0.301263537559E+03 0.270139470085E+03 MD| Potential energy [hartree] -0.491156088017E+04 -0.491156395751E+04 MD| Kinetic energy [hartree] 0.386404507077E+00 0.374495002677E+00 MD| Temperature [K] 1029.677191 997.941161 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.02838083 -4911.5588489367 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.06149962 -4911.5724079644 -1.36E-02 3 Broy./Diag. 0.40E+00 7.2 0.07411161 -4911.5356564893 3.68E-02 4 Broy./Diag. 0.40E+00 6.7 0.03957077 -4911.5472667010 -1.16E-02 5 Broy./Diag. 0.40E+00 7.1 0.01494271 -4911.5939085825 -4.66E-02 6 Broy./Diag. 0.40E+00 6.9 0.00924847 -4911.5490317804 4.49E-02 7 Broy./Diag. 0.40E+00 7.6 0.00629335 -4911.5559802429 -6.95E-03 8 Broy./Diag. 0.40E+00 7.3 0.00349371 -4911.5646851817 -8.70E-03 9 Broy./Diag. 0.40E+00 7.4 0.00189548 -4911.5676526958 -2.97E-03 10 Broy./Diag. 0.40E+00 7.3 0.00199762 -4911.5578000181 9.85E-03 11 Broy./Diag. 0.40E+00 6.8 0.00150594 -4911.5591704134 -1.37E-03 12 Broy./Diag. 0.40E+00 7.0 0.00082791 -4911.5633316604 -4.16E-03 13 Broy./Diag. 0.40E+00 7.6 0.00072418 -4911.5609625150 2.37E-03 14 Broy./Diag. 0.40E+00 7.1 0.00063612 -4911.5604124894 5.50E-04 15 Broy./Diag. 0.40E+00 6.9 0.00024317 -4911.5608758155 -4.63E-04 16 Broy./Diag. 0.40E+00 7.1 0.00035731 -4911.5621562198 -1.28E-03 17 Broy./Diag. 0.40E+00 6.9 0.00032079 -4911.5609807146 1.18E-03 18 Broy./Diag. 0.40E+00 7.4 0.00032939 -4911.5605504401 4.30E-04 19 Broy./Diag. 0.40E+00 7.1 0.00024483 -4911.5615704385 -1.02E-03 20 Broy./Diag. 0.40E+00 7.3 0.00029967 -4911.5613218588 2.49E-04 21 Broy./Diag. 0.40E+00 7.0 0.00021068 -4911.5612065754 1.15E-04 22 Broy./Diag. 0.40E+00 6.9 0.00018668 -4911.5604871393 7.19E-04 23 Broy./Diag. 0.40E+00 7.5 0.00018159 -4911.5613945856 -9.07E-04 24 Broy./Diag. 0.40E+00 6.5 0.00018320 -4911.5614518263 -5.72E-05 25 Broy./Diag. 0.40E+00 7.1 0.00012376 -4911.5607886696 6.63E-04 26 Broy./Diag. 0.40E+00 7.3 0.00010586 -4911.5610904620 -3.02E-04 27 Broy./Diag. 0.40E+00 6.9 0.00008736 -4911.5611335853 -4.31E-05 28 Broy./Diag. 0.40E+00 7.3 0.00008683 -4911.5613190996 -1.86E-04 29 Broy./Diag. 0.40E+00 6.9 0.00008927 -4911.5609078006 4.11E-04 30 Broy./Diag. 0.40E+00 6.9 0.00007861 -4911.5610129562 -1.05E-04 31 Broy./Diag. 0.40E+00 7.3 0.00007437 -4911.5612722356 -2.59E-04 32 Broy./Diag. 0.40E+00 7.1 0.00006984 -4911.5610514326 2.21E-04 33 Broy./Diag. 0.40E+00 7.5 0.00006822 -4911.5610202228 3.12E-05 34 Broy./Diag. 0.40E+00 7.1 0.00005812 -4911.5609231802 9.70E-05 35 Broy./Diag. 0.40E+00 7.1 0.00005778 -4911.5612030428 -2.80E-04 36 Broy./Diag. 0.40E+00 7.7 0.00004081 -4911.5610956700 1.07E-04 37 Broy./Diag. 0.40E+00 7.3 0.00004056 -4911.5609606142 1.35E-04 38 Broy./Diag. 0.40E+00 7.1 0.00002987 -4911.5610976829 -1.37E-04 39 Broy./Diag. 0.40E+00 7.1 0.00003435 -4911.5610763658 2.13E-05 40 Broy./Diag. 0.40E+00 7.1 0.00004199 -4911.5611067637 -3.04E-05 41 Broy./Diag. 0.40E+00 6.9 0.00004096 -4911.5609124248 1.94E-04 42 Broy./Diag. 0.40E+00 7.1 0.00002616 -4911.5610359033 -1.23E-04 43 Broy./Diag. 0.40E+00 7.1 0.00002768 -4911.5611108714 -7.50E-05 44 Broy./Diag. 0.40E+00 6.8 0.00001905 -4911.5610018816 1.09E-04 45 Broy./Diag. 0.40E+00 7.3 0.00001514 -4911.5610250385 -2.32E-05 46 Broy./Diag. 0.40E+00 6.9 0.00001401 -4911.5610134528 1.16E-05 47 Broy./Diag. 0.40E+00 7.5 0.00001819 -4911.5610705708 -5.71E-05 48 Broy./Diag. 0.40E+00 7.1 0.00001257 -4911.5610125598 5.80E-05 49 Broy./Diag. 0.40E+00 7.3 0.00001492 -4911.5609881422 2.44E-05 50 Broy./Diag. 0.40E+00 7.1 0.00001318 -4911.5610498578 -6.17E-05 51 Broy./Diag. 0.40E+00 7.3 0.00001128 -4911.5610259290 2.39E-05 52 Broy./Diag. 0.40E+00 6.8 0.00001006 -4911.5610282046 -2.28E-06 53 Broy./Diag. 0.40E+00 7.3 0.00001148 -4911.5609876376 4.06E-05 54 Broy./Diag. 0.40E+00 7.3 0.00000669 -4911.5610279268 -4.03E-05 55 Broy./Diag. 0.40E+00 7.0 0.00000692 -4911.5610359629 -8.04E-06 56 Broy./Diag. 0.40E+00 6.9 0.00000681 -4911.5610020082 3.40E-05 57 Broy./Diag. 0.40E+00 7.3 0.00000558 -4911.5610180231 -1.60E-05 58 Broy./Diag. 0.40E+00 7.1 0.00000595 -4911.5610158925 2.13E-06 59 Broy./Diag. 0.40E+00 7.1 0.00000876 -4911.5610315028 -1.56E-05 60 Broy./Diag. 0.40E+00 7.4 0.00000573 -4911.5610006891 3.08E-05 61 Broy./Diag. 0.40E+00 7.3 0.00000468 -4911.5610009404 -2.51E-07 62 Broy./Diag. 0.40E+00 6.9 0.00000415 -4911.5610235850 -2.26E-05 63 Broy./Diag. 0.40E+00 7.1 0.00000319 -4911.5610114989 1.21E-05 64 Broy./Diag. 0.40E+00 7.1 0.00000318 -4911.5610114265 7.24E-08 65 Broy./Diag. 0.40E+00 7.9 0.00000360 -4911.5610042642 7.16E-06 66 Broy./Diag. 0.40E+00 7.3 0.00000305 -4911.5610174806 -1.32E-05 67 Broy./Diag. 0.40E+00 7.1 0.00000296 -4911.5610153514 2.13E-06 68 Broy./Diag. 0.40E+00 7.5 0.00000267 -4911.5610008409 1.45E-05 69 Broy./Diag. 0.40E+00 7.3 0.00000230 -4911.5610097319 -8.89E-06 70 Broy./Diag. 0.40E+00 7.3 0.00000237 -4911.5610094135 3.18E-07 71 Broy./Diag. 0.40E+00 7.3 0.00000241 -4911.5610132258 -3.81E-06 72 Broy./Diag. 0.40E+00 6.6 0.00000185 -4911.5610036402 9.59E-06 73 Broy./Diag. 0.40E+00 7.8 0.00000158 -4911.5610061138 -2.47E-06 74 Broy./Diag. 0.40E+00 6.9 0.00000138 -4911.5610133926 -7.28E-06 75 Broy./Diag. 0.40E+00 7.7 0.00000133 -4911.5610071111 6.28E-06 76 Broy./Diag. 0.40E+00 6.9 0.00000158 -4911.5610071273 -1.63E-08 77 Broy./Diag. 0.40E+00 6.7 0.00000141 -4911.5610048216 2.31E-06 78 Broy./Diag. 0.40E+00 7.3 0.00000134 -4911.5610103454 -5.52E-06 79 Broy./Diag. 0.40E+00 7.1 0.00000113 -4911.5610082933 2.05E-06 80 Broy./Diag. 0.40E+00 6.9 0.00000091 -4911.5610032465 5.05E-06 *** SCF run converged in 80 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008212260921 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.40821442283050 Hartree energy: 1781.69930478800075 Exchange-correlation energy: -779.33665836670423 Electronic entropic energy: -0.24152372899395 Fermi energy: 0.08659128529901 Total energy: -4911.56100324651015 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.561004720552774 MD| *************************************************************************** MD| Step number 1175 MD| Time [fs] 2350.000000 MD| Conserved quantity [hartree] -0.491116829153E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 581.004439 593.487684 MD| Energy drift per atom [K] 0.314110855635E+03 0.270176892541E+03 MD| Potential energy [hartree] -0.491156100472E+04 -0.491156395500E+04 MD| Kinetic energy [hartree] 0.392713192160E+00 0.374510507519E+00 MD| Temperature [K] 1046.488354 997.982478 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02537538 -4911.5579166256 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.06707917 -4911.6090780529 -5.12E-02 3 Broy./Diag. 0.40E+00 7.3 0.06604223 -4911.4247402063 1.84E-01 4 Broy./Diag. 0.40E+00 7.3 0.03290766 -4911.6130231790 -1.88E-01 5 Broy./Diag. 0.40E+00 7.1 0.01900706 -4911.5651240781 4.79E-02 6 Broy./Diag. 0.40E+00 7.1 0.00939798 -4911.5593140741 5.81E-03 7 Broy./Diag. 0.40E+00 7.1 0.00403264 -4911.5475448875 1.18E-02 8 Broy./Diag. 0.40E+00 7.3 0.00266712 -4911.5747968051 -2.73E-02 9 Broy./Diag. 0.40E+00 8.1 0.00237955 -4911.5615948254 1.32E-02 10 Broy./Diag. 0.40E+00 7.3 0.00131830 -4911.5565209877 5.07E-03 11 Broy./Diag. 0.40E+00 6.8 0.00155037 -4911.5630487244 -6.53E-03 12 Broy./Diag. 0.40E+00 6.9 0.00083124 -4911.5609484231 2.10E-03 13 Broy./Diag. 0.40E+00 7.3 0.00044701 -4911.5604565218 4.92E-04 14 Broy./Diag. 0.40E+00 6.8 0.00028884 -4911.5587172061 1.74E-03 15 Broy./Diag. 0.40E+00 7.0 0.00044033 -4911.5608756074 -2.16E-03 16 Broy./Diag. 0.40E+00 7.3 0.00038406 -4911.5613838576 -5.08E-04 17 Broy./Diag. 0.40E+00 6.9 0.00037898 -4911.5593586073 2.03E-03 18 Broy./Diag. 0.40E+00 7.3 0.00033668 -4911.5603968674 -1.04E-03 19 Broy./Diag. 0.40E+00 7.3 0.00022840 -4911.5605238739 -1.27E-04 20 Broy./Diag. 0.40E+00 7.5 0.00017296 -4911.5606307097 -1.07E-04 21 Broy./Diag. 0.40E+00 7.1 0.00022184 -4911.5596762297 9.54E-04 22 Broy./Diag. 0.40E+00 7.1 0.00017810 -4911.5598931442 -2.17E-04 23 Broy./Diag. 0.40E+00 7.1 0.00021043 -4911.5607188117 -8.26E-04 24 Broy./Diag. 0.40E+00 7.3 0.00019482 -4911.5600491065 6.70E-04 25 Broy./Diag. 0.40E+00 7.5 0.00011147 -4911.5600293953 1.97E-05 26 Broy./Diag. 0.40E+00 7.0 0.00006868 -4911.5601113637 -8.20E-05 27 Broy./Diag. 0.40E+00 7.3 0.00010286 -4911.5604116983 -3.00E-04 28 Broy./Diag. 0.40E+00 6.9 0.00008078 -4911.5603114902 1.00E-04 29 Broy./Diag. 0.40E+00 7.1 0.00007216 -4911.5599542936 3.57E-04 30 Broy./Diag. 0.40E+00 7.3 0.00007801 -4911.5602791589 -3.25E-04 31 Broy./Diag. 0.40E+00 6.6 0.00006664 -4911.5602322512 4.69E-05 32 Broy./Diag. 0.40E+00 7.5 0.00004831 -4911.5601637164 6.85E-05 33 Broy./Diag. 0.40E+00 6.7 0.00007356 -4911.5600243348 1.39E-04 34 Broy./Diag. 0.40E+00 6.7 0.00006341 -4911.5601111914 -8.69E-05 35 Broy./Diag. 0.40E+00 6.7 0.00005083 -4911.5603481865 -2.37E-04 36 Broy./Diag. 0.40E+00 7.0 0.00004737 -4911.5600833913 2.65E-04 37 Broy./Diag. 0.40E+00 7.1 0.00003468 -4911.5601373445 -5.40E-05 38 Broy./Diag. 0.40E+00 7.1 0.00002348 -4911.5601730767 -3.57E-05 39 Broy./Diag. 0.40E+00 7.3 0.00003887 -4911.5601764158 -3.34E-06 40 Broy./Diag. 0.40E+00 7.5 0.00004305 -4911.5601525453 2.39E-05 41 Broy./Diag. 0.40E+00 7.2 0.00002644 -4911.5600365401 1.16E-04 42 Broy./Diag. 0.40E+00 6.9 0.00003267 -4911.5601969644 -1.60E-04 43 Broy./Diag. 0.40E+00 7.3 0.00002631 -4911.5601402970 5.67E-05 44 Broy./Diag. 0.40E+00 7.1 0.00002209 -4911.5601076161 3.27E-05 45 Broy./Diag. 0.40E+00 7.1 0.00001507 -4911.5601211950 -1.36E-05 46 Broy./Diag. 0.40E+00 7.3 0.00001705 -4911.5601252750 -4.08E-06 47 Broy./Diag. 0.40E+00 7.3 0.00001072 -4911.5601608156 -3.55E-05 48 Broy./Diag. 0.40E+00 7.5 0.00001455 -4911.5600929055 6.79E-05 49 Broy./Diag. 0.40E+00 6.7 0.00001083 -4911.5601299408 -3.70E-05 50 Broy./Diag. 0.40E+00 7.7 0.00001601 -4911.5601392581 -9.32E-06 51 Broy./Diag. 0.40E+00 6.9 0.00001143 -4911.5601235897 1.57E-05 52 Broy./Diag. 0.40E+00 6.9 0.00001363 -4911.5601193211 4.27E-06 53 Broy./Diag. 0.40E+00 6.8 0.00000673 -4911.5600970944 2.22E-05 54 Broy./Diag. 0.40E+00 7.0 0.00000868 -4911.5601427611 -4.57E-05 55 Broy./Diag. 0.40E+00 7.1 0.00000516 -4911.5601164718 2.63E-05 56 Broy./Diag. 0.40E+00 7.2 0.00000825 -4911.5601121276 4.34E-06 57 Broy./Diag. 0.40E+00 7.4 0.00000464 -4911.5601226157 -1.05E-05 58 Broy./Diag. 0.40E+00 7.5 0.00000740 -4911.5601207098 1.91E-06 59 Broy./Diag. 0.40E+00 7.1 0.00000531 -4911.5601294158 -8.71E-06 60 Broy./Diag. 0.40E+00 7.3 0.00000643 -4911.5600959897 3.34E-05 61 Broy./Diag. 0.40E+00 7.3 0.00000385 -4911.5601195267 -2.35E-05 62 Broy./Diag. 0.40E+00 6.9 0.00000552 -4911.5601206295 -1.10E-06 63 Broy./Diag. 0.40E+00 7.1 0.00000261 -4911.5601124227 8.21E-06 64 Broy./Diag. 0.40E+00 7.2 0.00000326 -4911.5601138075 -1.38E-06 65 Broy./Diag. 0.40E+00 6.9 0.00000240 -4911.5601104350 3.37E-06 66 Broy./Diag. 0.40E+00 7.1 0.00000318 -4911.5601221731 -1.17E-05 67 Broy./Diag. 0.40E+00 7.3 0.00000247 -4911.5601095383 1.26E-05 68 Broy./Diag. 0.40E+00 8.1 0.00000333 -4911.5601098923 -3.54E-07 69 Broy./Diag. 0.40E+00 7.1 0.00000201 -4911.5601151075 -5.22E-06 70 Broy./Diag. 0.40E+00 6.9 0.00000246 -4911.5601133564 1.75E-06 71 Broy./Diag. 0.40E+00 7.3 0.00000180 -4911.5601152392 -1.88E-06 72 Broy./Diag. 0.40E+00 7.2 0.00000172 -4911.5601069245 8.31E-06 73 Broy./Diag. 0.40E+00 7.1 0.00000135 -4911.5601143876 -7.46E-06 74 Broy./Diag. 0.40E+00 7.3 0.00000156 -4911.5601135234 8.64E-07 75 Broy./Diag. 0.40E+00 7.2 0.00000123 -4911.5601103500 3.17E-06 76 Broy./Diag. 0.40E+00 7.8 0.00000142 -4911.5601115821 -1.23E-06 77 Broy./Diag. 0.40E+00 7.1 0.00000117 -4911.5601105176 1.06E-06 78 Broy./Diag. 0.40E+00 7.2 0.00000129 -4911.5601147373 -4.22E-06 79 Broy./Diag. 0.40E+00 7.3 0.00000109 -4911.5601089212 5.82E-06 80 Broy./Diag. 0.40E+00 7.3 0.00000093 -4911.5601100748 -1.15E-06 *** SCF run converged in 80 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008218930127 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.41895245329169 Hartree energy: 1781.69310415937593 Exchange-correlation energy: -779.34006099835597 Electronic entropic energy: -0.24176537709154 Fermi energy: 0.08660960416885 Total energy: -4911.56011007475263 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.560109566714345 MD| *************************************************************************** MD| Step number 1176 MD| Time [fs] 2352.000000 MD| Conserved quantity [hartree] -0.491116601944E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 582.220501 593.478103 MD| Energy drift per atom [K] 0.318831039098E+03 0.270218265114E+03 MD| Potential energy [hartree] -0.491156010957E+04 -0.491156395173E+04 MD| Kinetic energy [hartree] 0.394090126632E+00 0.374527156855E+00 MD| Temperature [K] 1050.157561 998.026845 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.02536235 -4911.5563065526 -4.91E+03 2 Broy./Diag. 0.40E+00 6.7 0.05089269 -4911.6268609380 -7.06E-02 3 Broy./Diag. 0.40E+00 7.5 0.05292611 -4911.3955613274 2.31E-01 4 Broy./Diag. 0.40E+00 6.7 0.02763314 -4911.6553486676 -2.60E-01 5 Broy./Diag. 0.40E+00 6.7 0.01666198 -4911.5449099697 1.10E-01 6 Broy./Diag. 0.40E+00 7.5 0.00744013 -4911.5681535479 -2.32E-02 7 Broy./Diag. 0.40E+00 7.4 0.00552757 -4911.5425177591 2.56E-02 8 Broy./Diag. 0.40E+00 7.1 0.00409508 -4911.5754423139 -3.29E-02 9 Broy./Diag. 0.40E+00 6.6 0.00197340 -4911.5594838351 1.60E-02 10 Broy./Diag. 0.40E+00 7.5 0.00158333 -4911.5549570274 4.53E-03 11 Broy./Diag. 0.40E+00 7.3 0.00152872 -4911.5639101905 -8.95E-03 12 Broy./Diag. 0.40E+00 7.6 0.00076443 -4911.5589370855 4.97E-03 13 Broy./Diag. 0.40E+00 7.2 0.00053849 -4911.5597078983 -7.71E-04 14 Broy./Diag. 0.40E+00 7.3 0.00051283 -4911.5570067899 2.70E-03 15 Broy./Diag. 0.40E+00 7.3 0.00030464 -4911.5595557721 -2.55E-03 16 Broy./Diag. 0.40E+00 6.8 0.00037003 -4911.5597721411 -2.16E-04 17 Broy./Diag. 0.40E+00 7.3 0.00032857 -4911.5578272035 1.94E-03 18 Broy./Diag. 0.40E+00 7.1 0.00026567 -4911.5591870265 -1.36E-03 19 Broy./Diag. 0.40E+00 7.1 0.00024192 -4911.5589176344 2.69E-04 20 Broy./Diag. 0.40E+00 7.2 0.00025158 -4911.5595467990 -6.29E-04 21 Broy./Diag. 0.40E+00 7.2 0.00017347 -4911.5583209463 1.23E-03 22 Broy./Diag. 0.40E+00 7.3 0.00016561 -4911.5583558143 -3.49E-05 23 Broy./Diag. 0.40E+00 7.1 0.00016528 -4911.5591475785 -7.92E-04 24 Broy./Diag. 0.40E+00 7.3 0.00015096 -4911.5584860084 6.62E-04 25 Broy./Diag. 0.40E+00 6.8 0.00012125 -4911.5586270262 -1.41E-04 26 Broy./Diag. 0.40E+00 7.1 0.00013610 -4911.5584400856 1.87E-04 27 Broy./Diag. 0.40E+00 6.9 0.00010806 -4911.5590937670 -6.54E-04 28 Broy./Diag. 0.40E+00 7.3 0.00010369 -4911.5588677095 2.26E-04 29 Broy./Diag. 0.40E+00 7.3 0.00009208 -4911.5583720758 4.96E-04 30 Broy./Diag. 0.40E+00 7.3 0.00006789 -4911.5587509206 -3.79E-04 31 Broy./Diag. 0.40E+00 6.9 0.00005804 -4911.5586573525 9.36E-05 32 Broy./Diag. 0.40E+00 7.3 0.00006419 -4911.5587317878 -7.44E-05 33 Broy./Diag. 0.40E+00 7.1 0.00005975 -4911.5584174057 3.14E-04 34 Broy./Diag. 0.40E+00 6.7 0.00006127 -4911.5585688787 -1.51E-04 35 Broy./Diag. 0.40E+00 6.9 0.00006294 -4911.5588182339 -2.49E-04 36 Broy./Diag. 0.40E+00 7.2 0.00004670 -4911.5585357790 2.82E-04 37 Broy./Diag. 0.40E+00 7.4 0.00003902 -4911.5586007299 -6.50E-05 38 Broy./Diag. 0.40E+00 7.1 0.00003339 -4911.5585541221 4.66E-05 39 Broy./Diag. 0.40E+00 7.3 0.00003220 -4911.5586875982 -1.33E-04 40 Broy./Diag. 0.40E+00 7.1 0.00003589 -4911.5585909424 9.67E-05 41 Broy./Diag. 0.40E+00 7.1 0.00003290 -4911.5584578620 1.33E-04 42 Broy./Diag. 0.40E+00 6.8 0.00002530 -4911.5586131592 -1.55E-04 43 Broy./Diag. 0.40E+00 8.1 0.00002797 -4911.5585645074 4.87E-05 44 Broy./Diag. 0.40E+00 7.1 0.00002279 -4911.5585903708 -2.59E-05 45 Broy./Diag. 0.40E+00 10.5 0.00002090 -4911.5585021616 8.82E-05 46 Broy./Diag. 0.40E+00 6.9 0.00002088 -4911.5585642679 -6.21E-05 47 Broy./Diag. 0.40E+00 7.8 0.00001900 -4911.5586176126 -5.33E-05 48 Broy./Diag. 0.40E+00 11.0 0.00001269 -4911.5585220108 9.56E-05 49 Broy./Diag. 0.40E+00 7.2 0.00001297 -4911.5585544834 -3.25E-05 50 Broy./Diag. 0.40E+00 7.1 0.00001201 -4911.5585436400 1.08E-05 51 Broy./Diag. 0.40E+00 7.1 0.00001185 -4911.5585790494 -3.54E-05 52 Broy./Diag. 0.40E+00 7.0 0.00001347 -4911.5585356969 4.34E-05 53 Broy./Diag. 0.40E+00 8.2 0.00001302 -4911.5585081086 2.76E-05 54 Broy./Diag. 0.40E+00 7.1 0.00000853 -4911.5585722192 -6.41E-05 55 Broy./Diag. 0.40E+00 8.7 0.00000876 -4911.5585425827 2.96E-05 56 Broy./Diag. 0.40E+00 9.7 0.00000707 -4911.5585454427 -2.86E-06 57 Broy./Diag. 0.40E+00 8.9 0.00000602 -4911.5585272042 1.82E-05 58 Broy./Diag. 0.40E+00 9.3 0.00000643 -4911.5585480446 -2.08E-05 59 Broy./Diag. 0.40E+00 7.4 0.00000785 -4911.5585525074 -4.46E-06 60 Broy./Diag. 0.40E+00 7.4 0.00000532 -4911.5585138978 3.86E-05 61 Broy./Diag. 0.40E+00 7.3 0.00000546 -4911.5585365109 -2.26E-05 62 Broy./Diag. 0.40E+00 8.2 0.00000515 -4911.5585339799 2.53E-06 63 Broy./Diag. 0.40E+00 7.7 0.00000429 -4911.5585448548 -1.09E-05 64 Broy./Diag. 0.40E+00 10.1 0.00000395 -4911.5585272956 1.76E-05 65 Broy./Diag. 0.40E+00 7.0 0.00000423 -4911.5585252478 2.05E-06 66 Broy./Diag. 0.40E+00 8.6 0.00000295 -4911.5585448589 -1.96E-05 67 Broy./Diag. 0.40E+00 9.7 0.00000303 -4911.5585300556 1.48E-05 68 Broy./Diag. 0.40E+00 7.3 0.00000274 -4911.5585308832 -8.28E-07 69 Broy./Diag. 0.40E+00 6.9 0.00000256 -4911.5585261452 4.74E-06 70 Broy./Diag. 0.40E+00 7.1 0.00000252 -4911.5585358993 -9.75E-06 71 Broy./Diag. 0.40E+00 6.7 0.00000301 -4911.5585348512 1.05E-06 72 Broy./Diag. 0.40E+00 7.1 0.00000215 -4911.5585204528 1.44E-05 73 Broy./Diag. 0.40E+00 6.9 0.00000190 -4911.5585312781 -1.08E-05 74 Broy./Diag. 0.40E+00 7.3 0.00000166 -4911.5585301039 1.17E-06 75 Broy./Diag. 0.40E+00 8.3 0.00000142 -4911.5585317358 -1.63E-06 76 Broy./Diag. 0.40E+00 6.9 0.00000147 -4911.5585257460 5.99E-06 77 Broy./Diag. 0.40E+00 7.1 0.00000159 -4911.5585265705 -8.25E-07 78 Broy./Diag. 0.40E+00 7.4 0.00000136 -4911.5585331042 -6.53E-06 79 Broy./Diag. 0.40E+00 7.1 0.00000134 -4911.5585257903 7.31E-06 80 Broy./Diag. 0.40E+00 6.9 0.00000110 -4911.5585267498 -9.60E-07 81 Broy./Diag. 0.40E+00 6.9 0.00000095 -4911.5585258845 8.65E-07 *** SCF run converged in 81 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008226716042 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.43563245099085 Hartree energy: 1781.68390525433233 Exchange-correlation energy: -779.34572345856793 Electronic entropic energy: -0.24199990609046 Fermi energy: 0.08663525148731 Total energy: -4911.55852588453581 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.558525308868411 MD| *************************************************************************** MD| Step number 1177 MD| Time [fs] 2354.000000 MD| Conserved quantity [hartree] -0.491117415420E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 612.332310 593.494122 MD| Energy drift per atom [K] 0.301931372027E+03 0.270245209130E+03 MD| Potential energy [hartree] -0.491155852531E+04 -0.491156394712E+04 MD| Kinetic energy [hartree] 0.384371113789E+00 0.374535520455E+00 MD| Temperature [K] 1024.258676 998.049132 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.6 0.02706747 -4911.5541229174 -4.91E+03 2 Broy./Diag. 0.40E+00 7.5 0.05425835 -4911.6150972000 -6.10E-02 3 Broy./Diag. 0.40E+00 7.5 0.06685317 -4911.4712042646 1.44E-01 4 Broy./Diag. 0.40E+00 7.1 0.04013046 -4911.5896257591 -1.18E-01 5 Broy./Diag. 0.40E+00 7.1 0.01801159 -4911.5808053687 8.82E-03 6 Broy./Diag. 0.40E+00 6.7 0.00820411 -4911.5419033200 3.89E-02 7 Broy./Diag. 0.40E+00 6.9 0.00716960 -4911.5438561873 -1.95E-03 8 Broy./Diag. 0.40E+00 6.8 0.00478446 -4911.5798912014 -3.60E-02 9 Broy./Diag. 0.40E+00 7.5 0.00224772 -4911.5568826287 2.30E-02 10 Broy./Diag. 0.40E+00 7.7 0.00194716 -4911.5549905938 1.89E-03 11 Broy./Diag. 0.40E+00 8.1 0.00141907 -4911.5587434606 -3.75E-03 12 Broy./Diag. 0.40E+00 7.7 0.00069772 -4911.5584233681 3.20E-04 13 Broy./Diag. 0.40E+00 6.9 0.00062300 -4911.5568218101 1.60E-03 14 Broy./Diag. 0.40E+00 7.1 0.00055202 -4911.5549737517 1.85E-03 15 Broy./Diag. 0.40E+00 6.9 0.00038445 -4911.5579885384 -3.01E-03 16 Broy./Diag. 0.40E+00 6.9 0.00034356 -4911.5577594719 2.29E-04 17 Broy./Diag. 0.40E+00 7.1 0.00033204 -4911.5562358110 1.52E-03 18 Broy./Diag. 0.40E+00 7.3 0.00029699 -4911.5566937865 -4.58E-04 19 Broy./Diag. 0.40E+00 7.5 0.00026893 -4911.5572370411 -5.43E-04 20 Broy./Diag. 0.40E+00 6.8 0.00030071 -4911.5574289929 -1.92E-04 21 Broy./Diag. 0.40E+00 6.7 0.00021956 -4911.5558832560 1.55E-03 22 Broy./Diag. 0.40E+00 7.1 0.00012034 -4911.5562825366 -3.99E-04 23 Broy./Diag. 0.40E+00 7.1 0.00013215 -4911.5569393998 -6.57E-04 24 Broy./Diag. 0.40E+00 7.1 0.00013735 -4911.5565890061 3.50E-04 25 Broy./Diag. 0.40E+00 7.0 0.00012108 -4911.5562827076 3.06E-04 26 Broy./Diag. 0.40E+00 6.9 0.00015577 -4911.5563238565 -4.11E-05 27 Broy./Diag. 0.40E+00 7.1 0.00013585 -4911.5570534079 -7.30E-04 28 Broy./Diag. 0.40E+00 7.3 0.00007322 -4911.5566187485 4.35E-04 29 Broy./Diag. 0.40E+00 7.1 0.00008359 -4911.5562166249 4.02E-04 30 Broy./Diag. 0.40E+00 7.3 0.00005476 -4911.5564779708 -2.61E-04 31 Broy./Diag. 0.40E+00 7.1 0.00006414 -4911.5565416575 -6.37E-05 32 Broy./Diag. 0.40E+00 6.9 0.00007599 -4911.5564965860 4.51E-05 33 Broy./Diag. 0.40E+00 7.3 0.00006888 -4911.5561738543 3.23E-04 34 Broy./Diag. 0.40E+00 7.4 0.00004557 -4911.5564196684 -2.46E-04 35 Broy./Diag. 0.40E+00 7.5 0.00005990 -4911.5566093829 -1.90E-04 36 Broy./Diag. 0.40E+00 6.9 0.00003656 -4911.5563586190 2.51E-04 37 Broy./Diag. 0.40E+00 7.1 0.00003778 -4911.5563428445 1.58E-05 38 Broy./Diag. 0.40E+00 6.9 0.00003872 -4911.5563723028 -2.95E-05 39 Broy./Diag. 0.40E+00 7.1 0.00003591 -4911.5564735208 -1.01E-04 40 Broy./Diag. 0.40E+00 6.4 0.00003150 -4911.5563399211 1.34E-04 41 Broy./Diag. 0.40E+00 6.8 0.00002939 -4911.5562696074 7.03E-05 42 Broy./Diag. 0.40E+00 7.0 0.00002205 -4911.5563920376 -1.22E-04 43 Broy./Diag. 0.40E+00 7.1 0.00002625 -4911.5563698501 2.22E-05 44 Broy./Diag. 0.40E+00 7.5 0.00002502 -4911.5563369176 3.29E-05 45 Broy./Diag. 0.40E+00 6.9 0.00002010 -4911.5562900410 4.69E-05 46 Broy./Diag. 0.40E+00 7.1 0.00002229 -4911.5563651410 -7.51E-05 47 Broy./Diag. 0.40E+00 7.1 0.00001603 -4911.5563719915 -6.85E-06 48 Broy./Diag. 0.40E+00 7.5 0.00001278 -4911.5563001878 7.18E-05 49 Broy./Diag. 0.40E+00 7.1 0.00001224 -4911.5563279774 -2.78E-05 50 Broy./Diag. 0.40E+00 6.9 0.00001367 -4911.5563309157 -2.94E-06 51 Broy./Diag. 0.40E+00 6.8 0.00001227 -4911.5563435594 -1.26E-05 52 Broy./Diag. 0.40E+00 7.1 0.00001621 -4911.5562954126 4.81E-05 53 Broy./Diag. 0.40E+00 7.1 0.00001042 -4911.5563033951 -7.98E-06 54 Broy./Diag. 0.40E+00 7.1 0.00000942 -4911.5563439455 -4.06E-05 55 Broy./Diag. 0.40E+00 7.5 0.00000786 -4911.5563116476 3.23E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000771 -4911.5563095751 2.07E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000625 -4911.5563068980 2.68E-06 58 Broy./Diag. 0.40E+00 6.8 0.00000882 -4911.5563233593 -1.65E-05 59 Broy./Diag. 0.40E+00 7.1 0.00000598 -4911.5563112016 1.22E-05 60 Broy./Diag. 0.40E+00 7.1 0.00000612 -4911.5562893969 2.18E-05 61 Broy./Diag. 0.40E+00 7.1 0.00000498 -4911.5563120001 -2.26E-05 62 Broy./Diag. 0.40E+00 7.2 0.00000554 -4911.5563077323 4.27E-06 63 Broy./Diag. 0.40E+00 7.1 0.00000451 -4911.5563066737 1.06E-06 64 Broy./Diag. 0.40E+00 6.9 0.00000543 -4911.5562948567 1.18E-05 65 Broy./Diag. 0.40E+00 7.9 0.00000319 -4911.5563033744 -8.52E-06 66 Broy./Diag. 0.40E+00 7.5 0.00000339 -4911.5563111675 -7.79E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000275 -4911.5562962587 1.49E-05 68 Broy./Diag. 0.40E+00 7.8 0.00000294 -4911.5562993803 -3.12E-06 69 Broy./Diag. 0.40E+00 7.4 0.00000271 -4911.5563001454 -7.65E-07 70 Broy./Diag. 0.40E+00 7.5 0.00000362 -4911.5563045787 -4.43E-06 71 Broy./Diag. 0.40E+00 7.4 0.00000260 -4911.5562970747 7.50E-06 72 Broy./Diag. 0.40E+00 7.3 0.00000230 -4911.5562925530 4.52E-06 73 Broy./Diag. 0.40E+00 7.2 0.00000171 -4911.5563023013 -9.75E-06 74 Broy./Diag. 0.40E+00 6.8 0.00000171 -4911.5562984974 3.80E-06 75 Broy./Diag. 0.40E+00 7.1 0.00000156 -4911.5562970191 1.48E-06 76 Broy./Diag. 0.40E+00 7.3 0.00000190 -4911.5562947755 2.24E-06 77 Broy./Diag. 0.40E+00 7.7 0.00000165 -4911.5562985765 -3.80E-06 78 Broy./Diag. 0.40E+00 6.9 0.00000148 -4911.5562989939 -4.17E-07 79 Broy./Diag. 0.40E+00 7.5 0.00000120 -4911.5562925090 6.48E-06 80 Broy./Diag. 0.40E+00 7.1 0.00000110 -4911.5562955563 -3.05E-06 81 Broy./Diag. 0.40E+00 7.5 0.00000102 -4911.5562959781 -4.22E-07 82 Broy./Diag. 0.40E+00 6.6 0.00000115 -4911.5562968105 -8.32E-07 83 Broy./Diag. 0.40E+00 7.5 0.00000107 -4911.5562939679 2.84E-06 84 Broy./Diag. 0.40E+00 6.7 0.00000079 -4911.5562938444 1.24E-07 *** SCF run converged in 84 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008234225949 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.45471387687894 Hartree energy: 1781.67362206074404 Exchange-correlation energy: -779.35206677070039 Electronic entropic energy: -0.24222286920141 Fermi energy: 0.08666102438765 Total energy: -4911.55629384438726 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.556292825659511 MD| *************************************************************************** MD| Step number 1178 MD| Time [fs] 2356.000000 MD| Conserved quantity [hartree] -0.491117557836E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 610.494297 593.508554 MD| Energy drift per atom [K] 0.298972717306E+03 0.270269595809E+03 MD| Potential energy [hartree] -0.491155629283E+04 -0.491156394062E+04 MD| Kinetic energy [hartree] 0.380714464580E+00 0.374540765739E+00 MD| Temperature [K] 1014.514565 998.063109 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.02365997 -4911.5522090799 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.06427566 -4911.6031980336 -5.10E-02 3 Broy./Diag. 0.40E+00 6.9 0.06425840 -4911.5481896866 5.50E-02 4 Broy./Diag. 0.40E+00 7.1 0.03503255 -4911.4865000631 6.17E-02 5 Broy./Diag. 0.40E+00 7.0 0.02049466 -4911.6537782030 -1.67E-01 6 Broy./Diag. 0.40E+00 7.3 0.00982679 -4911.5258954614 1.28E-01 7 Broy./Diag. 0.40E+00 6.9 0.00613586 -4911.5383557191 -1.25E-02 8 Broy./Diag. 0.40E+00 7.1 0.00436512 -4911.5684148289 -3.01E-02 9 Broy./Diag. 0.40E+00 7.9 0.00275492 -4911.5611455001 7.27E-03 10 Broy./Diag. 0.40E+00 6.9 0.00200509 -4911.5544896680 6.66E-03 11 Broy./Diag. 0.40E+00 6.9 0.00215426 -4911.5478013250 6.69E-03 12 Broy./Diag. 0.40E+00 7.1 0.00101091 -4911.5595072645 -1.17E-02 13 Broy./Diag. 0.40E+00 6.7 0.00061183 -4911.5549385444 4.57E-03 14 Broy./Diag. 0.40E+00 7.1 0.00060194 -4911.5526542972 2.28E-03 15 Broy./Diag. 0.40E+00 7.2 0.00042101 -4911.5551272188 -2.47E-03 16 Broy./Diag. 0.40E+00 7.6 0.00035992 -4911.5556771921 -5.50E-04 17 Broy./Diag. 0.40E+00 7.3 0.00042860 -4911.5556286406 4.86E-05 18 Broy./Diag. 0.40E+00 7.0 0.00037003 -4911.5533780903 2.25E-03 19 Broy./Diag. 0.40E+00 6.6 0.00025428 -4911.5551358366 -1.76E-03 20 Broy./Diag. 0.40E+00 7.0 0.00030987 -4911.5554183666 -2.83E-04 21 Broy./Diag. 0.40E+00 6.6 0.00024809 -4911.5542235703 1.19E-03 22 Broy./Diag. 0.40E+00 7.1 0.00016943 -4911.5541399112 8.37E-05 23 Broy./Diag. 0.40E+00 6.9 0.00020108 -4911.5542585058 -1.19E-04 24 Broy./Diag. 0.40E+00 7.4 0.00018372 -4911.5552780913 -1.02E-03 25 Broy./Diag. 0.40E+00 7.4 0.00010846 -4911.5542854668 9.93E-04 26 Broy./Diag. 0.40E+00 7.1 0.00015251 -4911.5542138516 7.16E-05 27 Broy./Diag. 0.40E+00 6.9 0.00014542 -4911.5548040377 -5.90E-04 28 Broy./Diag. 0.40E+00 7.1 0.00009676 -4911.5546228765 1.81E-04 29 Broy./Diag. 0.40E+00 7.1 0.00011311 -4911.5545072934 1.16E-04 30 Broy./Diag. 0.40E+00 7.3 0.00010457 -4911.5539561066 5.51E-04 31 Broy./Diag. 0.40E+00 7.3 0.00006103 -4911.5545219035 -5.66E-04 32 Broy./Diag. 0.40E+00 7.3 0.00007739 -4911.5545069532 1.50E-05 33 Broy./Diag. 0.40E+00 7.1 0.00007526 -4911.5541872542 3.20E-04 34 Broy./Diag. 0.40E+00 7.5 0.00005355 -4911.5542900425 -1.03E-04 35 Broy./Diag. 0.40E+00 7.1 0.00006191 -4911.5543329236 -4.29E-05 36 Broy./Diag. 0.40E+00 7.1 0.00006480 -4911.5545462334 -2.13E-04 37 Broy./Diag. 0.40E+00 7.1 0.00004161 -4911.5541719574 3.74E-04 38 Broy./Diag. 0.40E+00 7.5 0.00004221 -4911.5542095998 -3.76E-05 39 Broy./Diag. 0.40E+00 7.1 0.00004683 -4911.5543617100 -1.52E-04 40 Broy./Diag. 0.40E+00 6.9 0.00003276 -4911.5542807937 8.09E-05 41 Broy./Diag. 0.40E+00 7.1 0.00003230 -4911.5542568317 2.40E-05 42 Broy./Diag. 0.40E+00 7.3 0.00003530 -4911.5541517107 1.05E-04 43 Broy./Diag. 0.40E+00 6.9 0.00002912 -4911.5543464065 -1.95E-04 44 Broy./Diag. 0.40E+00 6.7 0.00002437 -4911.5542971066 4.93E-05 45 Broy./Diag. 0.40E+00 7.5 0.00002822 -4911.5541929910 1.04E-04 46 Broy./Diag. 0.40E+00 7.9 0.00002137 -4911.5542480074 -5.50E-05 47 Broy./Diag. 0.40E+00 7.3 0.00001953 -4911.5542449481 3.06E-06 48 Broy./Diag. 0.40E+00 7.1 0.00002041 -4911.5542897143 -4.48E-05 49 Broy./Diag. 0.40E+00 7.5 0.00001788 -4911.5541773518 1.12E-04 50 Broy./Diag. 0.40E+00 7.4 0.00001274 -4911.5542162477 -3.89E-05 51 Broy./Diag. 0.40E+00 7.3 0.00001697 -4911.5542576702 -4.14E-05 52 Broy./Diag. 0.40E+00 7.5 0.00001333 -4911.5542168372 4.08E-05 53 Broy./Diag. 0.40E+00 7.1 0.00001206 -4911.5542166804 1.57E-07 54 Broy./Diag. 0.40E+00 6.9 0.00001348 -4911.5541890959 2.76E-05 55 Broy./Diag. 0.40E+00 7.1 0.00001251 -4911.5542531981 -6.41E-05 56 Broy./Diag. 0.40E+00 6.6 0.00000781 -4911.5542161233 3.71E-05 57 Broy./Diag. 0.40E+00 7.7 0.00000937 -4911.5541925171 2.36E-05 58 Broy./Diag. 0.40E+00 6.9 0.00000773 -4911.5542160565 -2.35E-05 59 Broy./Diag. 0.40E+00 7.1 0.00000697 -4911.5542089620 7.09E-06 60 Broy./Diag. 0.40E+00 7.1 0.00000812 -4911.5542221505 -1.32E-05 61 Broy./Diag. 0.40E+00 7.3 0.00000753 -4911.5541842114 3.79E-05 62 Broy./Diag. 0.40E+00 7.3 0.00000505 -4911.5542082682 -2.41E-05 63 Broy./Diag. 0.40E+00 7.1 0.00000659 -4911.5542193900 -1.11E-05 64 Broy./Diag. 0.40E+00 7.0 0.00000503 -4911.5541978000 2.16E-05 65 Broy./Diag. 0.40E+00 7.1 0.00000410 -4911.5542025027 -4.70E-06 66 Broy./Diag. 0.40E+00 7.1 0.00000498 -4911.5541943968 8.11E-06 67 Broy./Diag. 0.40E+00 7.8 0.00000440 -4911.5542136414 -1.92E-05 68 Broy./Diag. 0.40E+00 7.1 0.00000262 -4911.5541967711 1.69E-05 69 Broy./Diag. 0.40E+00 7.3 0.00000367 -4911.5541924190 4.35E-06 70 Broy./Diag. 0.40E+00 7.7 0.00000327 -4911.5542037236 -1.13E-05 71 Broy./Diag. 0.40E+00 7.1 0.00000245 -4911.5541987522 4.97E-06 72 Broy./Diag. 0.40E+00 7.3 0.00000325 -4911.5542017731 -3.02E-06 73 Broy./Diag. 0.40E+00 6.9 0.00000276 -4911.5541892903 1.25E-05 74 Broy./Diag. 0.40E+00 7.3 0.00000174 -4911.5542003825 -1.11E-05 75 Broy./Diag. 0.40E+00 8.1 0.00000229 -4911.5542008766 -4.94E-07 76 Broy./Diag. 0.40E+00 6.9 0.00000190 -4911.5541928026 8.07E-06 77 Broy./Diag. 0.40E+00 7.2 0.00000130 -4911.5541958223 -3.02E-06 78 Broy./Diag. 0.40E+00 7.3 0.00000199 -4911.5541937435 2.08E-06 79 Broy./Diag. 0.40E+00 6.7 0.00000172 -4911.5542004014 -6.66E-06 80 Broy./Diag. 0.40E+00 6.8 0.00000134 -4911.5541922900 8.11E-06 81 Broy./Diag. 0.40E+00 7.1 0.00000146 -4911.5541925286 -2.39E-07 82 Broy./Diag. 0.40E+00 7.1 0.00000136 -4911.5541974224 -4.89E-06 83 Broy./Diag. 0.40E+00 7.5 0.00000079 -4911.5541944781 2.94E-06 *** SCF run converged in 83 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008240596738 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.47357686514169 Hartree energy: 1781.66316829661082 Exchange-correlation energy: -779.35820370383715 Electronic entropic energy: -0.24239584709746 Fermi energy: 0.08668581007227 Total energy: -4911.55419447810800 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.554191893641473 MD| *************************************************************************** MD| Step number 1179 MD| Time [fs] 2358.000000 MD| Conserved quantity [hartree] -0.491118630537E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 603.281689 593.516843 MD| Energy drift per atom [K] 0.276687738204E+03 0.270275039527E+03 MD| Potential energy [hartree] -0.491155419189E+04 -0.491156393235E+04 MD| Kinetic energy [hartree] 0.367886525673E+00 0.374535121769E+00 MD| Temperature [K] 980.331123 998.048069 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.01985077 -4911.5500366850 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.05380951 -4911.6061987367 -5.62E-02 3 Broy./Diag. 0.40E+00 7.7 0.06138989 -4911.5221786527 8.40E-02 4 Broy./Diag. 0.40E+00 7.4 0.03568242 -4911.4929631195 2.92E-02 5 Broy./Diag. 0.40E+00 6.9 0.01989204 -4911.6499352629 -1.57E-01 6 Broy./Diag. 0.40E+00 7.0 0.00973195 -4911.5232965221 1.27E-01 7 Broy./Diag. 0.40E+00 7.1 0.00713517 -4911.5371035503 -1.38E-02 8 Broy./Diag. 0.40E+00 7.6 0.00426055 -4911.5635802430 -2.65E-02 9 Broy./Diag. 0.40E+00 6.9 0.00245346 -4911.5601334923 3.45E-03 10 Broy./Diag. 0.40E+00 7.1 0.00216188 -4911.5515004676 8.63E-03 11 Broy./Diag. 0.40E+00 7.1 0.00223701 -4911.5455137785 5.99E-03 12 Broy./Diag. 0.40E+00 7.3 0.00100540 -4911.5572291321 -1.17E-02 13 Broy./Diag. 0.40E+00 7.1 0.00072074 -4911.5523103338 4.92E-03 14 Broy./Diag. 0.40E+00 7.1 0.00064537 -4911.5504831342 1.83E-03 15 Broy./Diag. 0.40E+00 7.2 0.00036233 -4911.5526445543 -2.16E-03 16 Broy./Diag. 0.40E+00 7.1 0.00031860 -4911.5534846863 -8.40E-04 17 Broy./Diag. 0.40E+00 7.2 0.00044215 -4911.5530760020 4.09E-04 18 Broy./Diag. 0.40E+00 6.9 0.00036769 -4911.5510514882 2.02E-03 19 Broy./Diag. 0.40E+00 7.1 0.00026133 -4911.5530199269 -1.97E-03 20 Broy./Diag. 0.40E+00 6.9 0.00033985 -4911.5530809083 -6.10E-05 21 Broy./Diag. 0.40E+00 7.3 0.00022201 -4911.5519769763 1.10E-03 22 Broy./Diag. 0.40E+00 7.5 0.00014534 -4911.5517753151 2.02E-04 23 Broy./Diag. 0.40E+00 7.5 0.00020472 -4911.5521038434 -3.29E-04 24 Broy./Diag. 0.40E+00 6.7 0.00017696 -4911.5529507729 -8.47E-04 25 Broy./Diag. 0.40E+00 7.1 0.00010458 -4911.5519038175 1.05E-03 26 Broy./Diag. 0.40E+00 7.3 0.00016435 -4911.5520139382 -1.10E-04 27 Broy./Diag. 0.40E+00 7.1 0.00013757 -4911.5525442007 -5.30E-04 28 Broy./Diag. 0.40E+00 7.3 0.00008463 -4911.5523919595 1.52E-04 29 Broy./Diag. 0.40E+00 7.1 0.00012315 -4911.5521484092 2.44E-04 30 Broy./Diag. 0.40E+00 7.7 0.00010996 -4911.5517017203 4.47E-04 31 Broy./Diag. 0.40E+00 6.8 0.00005942 -4911.5523348700 -6.33E-04 32 Broy./Diag. 0.40E+00 7.1 0.00008132 -4911.5521967210 1.38E-04 33 Broy./Diag. 0.40E+00 7.4 0.00006950 -4911.5519312530 2.65E-04 34 Broy./Diag. 0.40E+00 7.3 0.00004528 -4911.5520450788 -1.14E-04 35 Broy./Diag. 0.40E+00 7.7 0.00006190 -4911.5521381221 -9.30E-05 36 Broy./Diag. 0.40E+00 7.4 0.00006619 -4911.5522562394 -1.18E-04 37 Broy./Diag. 0.40E+00 7.2 0.00004469 -4911.5518787412 3.77E-04 38 Broy./Diag. 0.40E+00 7.6 0.00004669 -4911.5520136705 -1.35E-04 39 Broy./Diag. 0.40E+00 8.2 0.00004654 -4911.5521335188 -1.20E-04 40 Broy./Diag. 0.40E+00 8.7 0.00002875 -4911.5520369133 9.66E-05 41 Broy./Diag. 0.40E+00 8.6 0.00003127 -4911.5519960108 4.09E-05 42 Broy./Diag. 0.40E+00 7.5 0.00003467 -4911.5519409058 5.51E-05 43 Broy./Diag. 0.40E+00 11.1 0.00002681 -4911.5521188257 -1.78E-04 44 Broy./Diag. 0.40E+00 7.3 0.00002446 -4911.5520202600 9.86E-05 45 Broy./Diag. 0.40E+00 7.1 0.00002792 -4911.5519598858 6.04E-05 46 Broy./Diag. 0.40E+00 7.3 0.00002082 -4911.5520239921 -6.41E-05 47 Broy./Diag. 0.40E+00 7.3 0.00001933 -4911.5520227862 1.21E-06 48 Broy./Diag. 0.40E+00 6.9 0.00002145 -4911.5520453964 -2.26E-05 49 Broy./Diag. 0.40E+00 8.4 0.00001409 -4911.5519430046 1.02E-04 50 Broy./Diag. 0.40E+00 7.0 0.00001252 -4911.5520038259 -6.08E-05 51 Broy./Diag. 0.40E+00 10.4 0.00001576 -4911.5520193502 -1.55E-05 52 Broy./Diag. 0.40E+00 7.3 0.00001247 -4911.5519797359 3.96E-05 53 Broy./Diag. 0.40E+00 8.8 0.00001128 -4911.5519891262 -9.39E-06 54 Broy./Diag. 0.40E+00 9.5 0.00001423 -4911.5519678564 2.13E-05 55 Broy./Diag. 0.40E+00 7.8 0.00000969 -4911.5520207281 -5.29E-05 56 Broy./Diag. 0.40E+00 7.0 0.00000984 -4911.5519775394 4.32E-05 57 Broy./Diag. 0.40E+00 7.3 0.00000907 -4911.5519731318 4.41E-06 58 Broy./Diag. 0.40E+00 7.6 0.00000762 -4911.5519932802 -2.01E-05 59 Broy./Diag. 0.40E+00 7.9 0.00000580 -4911.5519792412 1.40E-05 60 Broy./Diag. 0.40E+00 10.3 0.00000808 -4911.5519928609 -1.36E-05 61 Broy./Diag. 0.40E+00 7.8 0.00000574 -4911.5519647589 2.81E-05 62 Broy./Diag. 0.40E+00 10.6 0.00000655 -4911.5519862325 -2.15E-05 63 Broy./Diag. 0.40E+00 8.1 0.00000607 -4911.5519856588 5.74E-07 64 Broy./Diag. 0.40E+00 6.9 0.00000508 -4911.5519712231 1.44E-05 65 Broy./Diag. 0.40E+00 7.1 0.00000355 -4911.5519824535 -1.12E-05 66 Broy./Diag. 0.40E+00 6.9 0.00000517 -4911.5519700192 1.24E-05 67 Broy./Diag. 0.40E+00 7.3 0.00000351 -4911.5519851930 -1.52E-05 68 Broy./Diag. 0.40E+00 6.9 0.00000371 -4911.5519726658 1.25E-05 69 Broy./Diag. 0.40E+00 7.8 0.00000324 -4911.5519743703 -1.70E-06 70 Broy./Diag. 0.40E+00 7.5 0.00000313 -4911.5519793673 -5.00E-06 71 Broy./Diag. 0.40E+00 7.5 0.00000226 -4911.5519711249 8.24E-06 72 Broy./Diag. 0.40E+00 6.9 0.00000337 -4911.5519790284 -7.90E-06 73 Broy./Diag. 0.40E+00 7.3 0.00000253 -4911.5519688370 1.02E-05 74 Broy./Diag. 0.40E+00 7.1 0.00000228 -4911.5519761194 -7.28E-06 75 Broy./Diag. 0.40E+00 7.3 0.00000206 -4911.5519740494 2.07E-06 76 Broy./Diag. 0.40E+00 7.1 0.00000181 -4911.5519710980 2.95E-06 77 Broy./Diag. 0.40E+00 7.1 0.00000135 -4911.5519758299 -4.73E-06 78 Broy./Diag. 0.40E+00 7.3 0.00000191 -4911.5519700787 5.75E-06 79 Broy./Diag. 0.40E+00 7.3 0.00000164 -4911.5519756766 -5.60E-06 80 Broy./Diag. 0.40E+00 7.3 0.00000125 -4911.5519712164 4.46E-06 81 Broy./Diag. 0.40E+00 7.3 0.00000130 -4911.5519723911 -1.17E-06 82 Broy./Diag. 0.40E+00 7.7 0.00000127 -4911.5519735464 -1.16E-06 83 Broy./Diag. 0.40E+00 7.1 0.00000093 -4911.5519699606 3.59E-06 *** SCF run converged in 83 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008247970523 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.50039245571088 Hartree energy: 1781.64810853248900 Exchange-correlation energy: -779.36752968581982 Electronic entropic energy: -0.24260126141585 Fermi energy: 0.08672046068930 Total energy: -4911.55196996059385 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.551970353257275 MD| *************************************************************************** MD| Step number 1180 MD| Time [fs] 2360.000000 MD| Conserved quantity [hartree] -0.491119938158E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 632.977286 593.550284 MD| Energy drift per atom [K] 0.249522357841E+03 0.270257452508E+03 MD| Potential energy [hartree] -0.491155197035E+04 -0.491156392222E+04 MD| Kinetic energy [hartree] 0.352588768301E+00 0.374516523165E+00 MD| Temperature [K] 939.566195 997.998508 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.02023150 -4911.5471840756 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.06832534 -4911.6544846071 -1.07E-01 3 Broy./Diag. 0.40E+00 8.0 0.07045405 -4911.3563073581 2.98E-01 4 Broy./Diag. 0.40E+00 6.9 0.03488100 -4911.5995453655 -2.43E-01 5 Broy./Diag. 0.40E+00 7.3 0.01962599 -4911.6065604560 -7.02E-03 6 Broy./Diag. 0.40E+00 6.7 0.00869433 -4911.5154563505 9.11E-02 7 Broy./Diag. 0.40E+00 7.5 0.00520025 -4911.5398219811 -2.44E-02 8 Broy./Diag. 0.40E+00 7.0 0.00552679 -4911.5650060140 -2.52E-02 9 Broy./Diag. 0.40E+00 7.0 0.00315705 -4911.5475260356 1.75E-02 10 Broy./Diag. 0.40E+00 7.6 0.00211342 -4911.5479507478 -4.25E-04 11 Broy./Diag. 0.40E+00 6.8 0.00196840 -4911.5499525910 -2.00E-03 12 Broy./Diag. 0.40E+00 7.3 0.00093224 -4911.5536064424 -3.65E-03 13 Broy./Diag. 0.40E+00 7.3 0.00041068 -4911.5489878886 4.62E-03 14 Broy./Diag. 0.40E+00 7.1 0.00061555 -4911.5478561660 1.13E-03 15 Broy./Diag. 0.40E+00 7.5 0.00054326 -4911.5505915787 -2.74E-03 16 Broy./Diag. 0.40E+00 7.0 0.00043365 -4911.5498806689 7.11E-04 17 Broy./Diag. 0.40E+00 7.3 0.00049779 -4911.5496243040 2.56E-04 18 Broy./Diag. 0.40E+00 7.0 0.00036950 -4911.5488975908 7.27E-04 19 Broy./Diag. 0.40E+00 7.3 0.00022499 -4911.5504438097 -1.55E-03 20 Broy./Diag. 0.40E+00 6.8 0.00033689 -4911.5500601320 3.84E-04 21 Broy./Diag. 0.40E+00 7.5 0.00030585 -4911.5487026551 1.36E-03 22 Broy./Diag. 0.40E+00 7.2 0.00016138 -4911.5494144601 -7.12E-04 23 Broy./Diag. 0.40E+00 7.3 0.00024933 -4911.5493746329 3.98E-05 24 Broy./Diag. 0.40E+00 7.1 0.00020759 -4911.5497987761 -4.24E-04 25 Broy./Diag. 0.40E+00 7.2 0.00011520 -4911.5490084131 7.90E-04 26 Broy./Diag. 0.40E+00 7.3 0.00016852 -4911.5492332528 -2.25E-04 27 Broy./Diag. 0.40E+00 7.5 0.00018594 -4911.5499267358 -6.93E-04 28 Broy./Diag. 0.40E+00 7.3 0.00007971 -4911.5493537683 5.73E-04 29 Broy./Diag. 0.40E+00 7.7 0.00011630 -4911.5493884637 -3.47E-05 30 Broy./Diag. 0.40E+00 7.3 0.00009540 -4911.5491693383 2.19E-04 31 Broy./Diag. 0.40E+00 7.1 0.00006967 -4911.5494914011 -3.22E-04 32 Broy./Diag. 0.40E+00 7.3 0.00008061 -4911.5493738318 1.18E-04 33 Broy./Diag. 0.40E+00 7.3 0.00010868 -4911.5490053071 3.69E-04 34 Broy./Diag. 0.40E+00 7.1 0.00004903 -4911.5493801011 -3.75E-04 35 Broy./Diag. 0.40E+00 7.2 0.00007536 -4911.5493274002 5.27E-05 36 Broy./Diag. 0.40E+00 7.1 0.00006454 -4911.5494416765 -1.14E-04 37 Broy./Diag. 0.40E+00 6.8 0.00004886 -4911.5491963527 2.45E-04 38 Broy./Diag. 0.40E+00 7.1 0.00003226 -4911.5492621140 -6.58E-05 39 Broy./Diag. 0.40E+00 6.9 0.00005718 -4911.5494011542 -1.39E-04 40 Broy./Diag. 0.40E+00 7.2 0.00003298 -4911.5491921630 2.09E-04 41 Broy./Diag. 0.40E+00 7.1 0.00003878 -4911.5492338352 -4.17E-05 42 Broy./Diag. 0.40E+00 6.9 0.00004007 -4911.5491883211 4.55E-05 43 Broy./Diag. 0.40E+00 6.9 0.00003395 -4911.5493412729 -1.53E-04 44 Broy./Diag. 0.40E+00 7.1 0.00002943 -4911.5492797071 6.16E-05 45 Broy./Diag. 0.40E+00 7.1 0.00003249 -4911.5491755315 1.04E-04 46 Broy./Diag. 0.40E+00 7.3 0.00002089 -4911.5493068863 -1.31E-04 47 Broy./Diag. 0.40E+00 6.8 0.00001869 -4911.5492700238 3.69E-05 48 Broy./Diag. 0.40E+00 6.6 0.00002034 -4911.5492774188 -7.39E-06 49 Broy./Diag. 0.40E+00 6.9 0.00001580 -4911.5492008724 7.65E-05 50 Broy./Diag. 0.40E+00 7.3 0.00001976 -4911.5492418747 -4.10E-05 51 Broy./Diag. 0.40E+00 6.9 0.00002085 -4911.5492918766 -5.00E-05 52 Broy./Diag. 0.40E+00 7.1 0.00001684 -4911.5492010163 9.09E-05 53 Broy./Diag. 0.40E+00 7.1 0.00001265 -4911.5492334715 -3.25E-05 54 Broy./Diag. 0.40E+00 7.3 0.00001344 -4911.5492275890 5.88E-06 55 Broy./Diag. 0.40E+00 7.1 0.00000824 -4911.5492725194 -4.49E-05 56 Broy./Diag. 0.40E+00 7.5 0.00001197 -4911.5492392355 3.33E-05 57 Broy./Diag. 0.40E+00 7.3 0.00000939 -4911.5492120956 2.71E-05 58 Broy./Diag. 0.40E+00 7.3 0.00000962 -4911.5492574886 -4.54E-05 59 Broy./Diag. 0.40E+00 7.3 0.00000759 -4911.5492361660 2.13E-05 60 Broy./Diag. 0.40E+00 7.3 0.00000884 -4911.5492392008 -3.03E-06 61 Broy./Diag. 0.40E+00 7.1 0.00000596 -4911.5492126872 2.65E-05 62 Broy./Diag. 0.40E+00 7.9 0.00000849 -4911.5492360299 -2.33E-05 63 Broy./Diag. 0.40E+00 7.5 0.00000556 -4911.5492514260 -1.54E-05 64 Broy./Diag. 0.40E+00 6.9 0.00000572 -4911.5492205238 3.09E-05 65 Broy./Diag. 0.40E+00 6.8 0.00000413 -4911.5492345034 -1.40E-05 66 Broy./Diag. 0.40E+00 7.3 0.00000502 -4911.5492310085 3.49E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000362 -4911.5492429693 -1.20E-05 68 Broy./Diag. 0.40E+00 6.9 0.00000534 -4911.5492286174 1.44E-05 69 Broy./Diag. 0.40E+00 7.1 0.00000347 -4911.5492212281 7.39E-06 70 Broy./Diag. 0.40E+00 8.0 0.00000407 -4911.5492404828 -1.93E-05 71 Broy./Diag. 0.40E+00 7.1 0.00000252 -4911.5492295650 1.09E-05 72 Broy./Diag. 0.40E+00 7.3 0.00000308 -4911.5492322225 -2.66E-06 73 Broy./Diag. 0.40E+00 7.1 0.00000228 -4911.5492252483 6.97E-06 74 Broy./Diag. 0.40E+00 7.2 0.00000290 -4911.5492333309 -8.08E-06 75 Broy./Diag. 0.40E+00 7.5 0.00000226 -4911.5492350959 -1.77E-06 76 Broy./Diag. 0.40E+00 6.9 0.00000247 -4911.5492240769 1.10E-05 77 Broy./Diag. 0.40E+00 6.9 0.00000156 -4911.5492316288 -7.55E-06 78 Broy./Diag. 0.40E+00 7.2 0.00000210 -4911.5492291158 2.51E-06 79 Broy./Diag. 0.40E+00 6.8 0.00000160 -4911.5492332265 -4.11E-06 80 Broy./Diag. 0.40E+00 7.1 0.00000177 -4911.5492278452 5.38E-06 81 Broy./Diag. 0.40E+00 6.9 0.00000150 -4911.5492273633 4.82E-07 82 Broy./Diag. 0.40E+00 6.9 0.00000157 -4911.5492335241 -6.16E-06 83 Broy./Diag. 0.40E+00 7.1 0.00000084 -4911.5492282746 5.25E-06 *** SCF run converged in 83 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008257280919 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.53427058744592 Hartree energy: 1781.62933627010648 Exchange-correlation energy: -779.37963199600495 Electronic entropic energy: -0.24286321586127 Fermi energy: 0.08676307902728 Total energy: -4911.54922827456994 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.549228758948630 MD| *************************************************************************** MD| Step number 1181 MD| Time [fs] 2362.000000 MD| Conserved quantity [hartree] -0.491120136995E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 603.563034 593.558762 MD| Energy drift per atom [K] 0.245391607479E+03 0.270236397601E+03 MD| Potential energy [hartree] -0.491154922876E+04 -0.491156390978E+04 MD| Kinetic energy [hartree] 0.347858812801E+00 0.374493951014E+00 MD| Temperature [K] 926.961976 997.938359 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.01873833 -4911.5444219260 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.06964921 -4911.6682535316 -1.24E-01 3 Broy./Diag. 0.40E+00 7.3 0.06924827 -4911.2980787602 3.70E-01 4 Broy./Diag. 0.40E+00 6.9 0.02793003 -4911.6432004576 -3.45E-01 5 Broy./Diag. 0.40E+00 6.9 0.01954372 -4911.5669528222 7.62E-02 6 Broy./Diag. 0.40E+00 8.2 0.01193410 -4911.5435043561 2.34E-02 7 Broy./Diag. 0.40E+00 7.2 0.00714053 -4911.5192167025 2.43E-02 8 Broy./Diag. 0.40E+00 7.5 0.00352820 -4911.5619613390 -4.27E-02 9 Broy./Diag. 0.40E+00 7.3 0.00296566 -4911.5491549039 1.28E-02 10 Broy./Diag. 0.40E+00 6.9 0.00197646 -4911.5433787427 5.78E-03 11 Broy./Diag. 0.40E+00 7.2 0.00204374 -4911.5497084429 -6.33E-03 12 Broy./Diag. 0.40E+00 7.1 0.00122897 -4911.5485124374 1.20E-03 13 Broy./Diag. 0.40E+00 7.5 0.00080789 -4911.5478015123 7.11E-04 14 Broy./Diag. 0.40E+00 7.1 0.00057039 -4911.5438575935 3.94E-03 15 Broy./Diag. 0.40E+00 7.7 0.00041622 -4911.5474771189 -3.62E-03 16 Broy./Diag. 0.40E+00 7.1 0.00046853 -4911.5474269834 5.01E-05 17 Broy./Diag. 0.40E+00 6.7 0.00036912 -4911.5464773947 9.50E-04 18 Broy./Diag. 0.40E+00 6.9 0.00038851 -4911.5467981857 -3.21E-04 19 Broy./Diag. 0.40E+00 6.8 0.00031030 -4911.5467894999 8.69E-06 20 Broy./Diag. 0.40E+00 7.7 0.00026885 -4911.5475010950 -7.12E-04 21 Broy./Diag. 0.40E+00 7.5 0.00026791 -4911.5459514410 1.55E-03 22 Broy./Diag. 0.40E+00 6.9 0.00021482 -4911.5464545989 -5.03E-04 23 Broy./Diag. 0.40E+00 7.1 0.00018827 -4911.5466570207 -2.02E-04 24 Broy./Diag. 0.40E+00 6.9 0.00019618 -4911.5466235226 3.35E-05 25 Broy./Diag. 0.40E+00 7.1 0.00013642 -4911.5466987870 -7.53E-05 26 Broy./Diag. 0.40E+00 7.3 0.00012609 -4911.5462823718 4.16E-04 27 Broy./Diag. 0.40E+00 7.1 0.00013056 -4911.5469931497 -7.11E-04 28 Broy./Diag. 0.40E+00 7.0 0.00010643 -4911.5466098026 3.83E-04 29 Broy./Diag. 0.40E+00 6.8 0.00009284 -4911.5465485536 6.12E-05 30 Broy./Diag. 0.40E+00 7.5 0.00009763 -4911.5465203559 2.82E-05 31 Broy./Diag. 0.40E+00 7.1 0.00007426 -4911.5464794766 4.09E-05 32 Broy./Diag. 0.40E+00 7.1 0.00006953 -4911.5467299690 -2.50E-04 33 Broy./Diag. 0.40E+00 7.5 0.00007569 -4911.5463174934 4.12E-04 34 Broy./Diag. 0.40E+00 7.2 0.00006534 -4911.5465624234 -2.45E-04 35 Broy./Diag. 0.40E+00 7.3 0.00005914 -4911.5465651898 -2.77E-06 36 Broy./Diag. 0.40E+00 6.6 0.00005676 -4911.5465912258 -2.60E-05 37 Broy./Diag. 0.40E+00 7.1 0.00004707 -4911.5465642588 2.70E-05 38 Broy./Diag. 0.40E+00 7.1 0.00003737 -4911.5463845951 1.80E-04 39 Broy./Diag. 0.40E+00 6.9 0.00004287 -4911.5466055091 -2.21E-04 40 Broy./Diag. 0.40E+00 7.5 0.00004373 -4911.5464661859 1.39E-04 41 Broy./Diag. 0.40E+00 7.3 0.00003386 -4911.5464753492 -9.16E-06 42 Broy./Diag. 0.40E+00 7.3 0.00003422 -4911.5464499243 2.54E-05 43 Broy./Diag. 0.40E+00 7.1 0.00003334 -4911.5464754922 -2.56E-05 44 Broy./Diag. 0.40E+00 7.1 0.00002181 -4911.5465855197 -1.10E-04 45 Broy./Diag. 0.40E+00 7.3 0.00002282 -4911.5464288151 1.57E-04 46 Broy./Diag. 0.40E+00 7.1 0.00002427 -4911.5465079199 -7.91E-05 47 Broy./Diag. 0.40E+00 7.1 0.00001894 -4911.5464986304 9.29E-06 48 Broy./Diag. 0.40E+00 7.1 0.00001876 -4911.5465083721 -9.74E-06 49 Broy./Diag. 0.40E+00 6.9 0.00002034 -4911.5464858792 2.25E-05 50 Broy./Diag. 0.40E+00 7.3 0.00001357 -4911.5464244053 6.15E-05 51 Broy./Diag. 0.40E+00 6.9 0.00001399 -4911.5465281244 -1.04E-04 52 Broy./Diag. 0.40E+00 7.1 0.00001527 -4911.5464738050 5.43E-05 53 Broy./Diag. 0.40E+00 7.5 0.00001190 -4911.5464779894 -4.18E-06 54 Broy./Diag. 0.40E+00 7.5 0.00001209 -4911.5464708323 7.16E-06 55 Broy./Diag. 0.40E+00 7.1 0.00001197 -4911.5464849596 -1.41E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000824 -4911.5465094663 -2.45E-05 57 Broy./Diag. 0.40E+00 6.8 0.00000814 -4911.5464429803 6.65E-05 58 Broy./Diag. 0.40E+00 7.1 0.00000915 -4911.5464799530 -3.70E-05 59 Broy./Diag. 0.40E+00 7.1 0.00000817 -4911.5464776049 2.35E-06 60 Broy./Diag. 0.40E+00 7.5 0.00000751 -4911.5464825489 -4.94E-06 61 Broy./Diag. 0.40E+00 7.7 0.00000738 -4911.5464715383 1.10E-05 62 Broy./Diag. 0.40E+00 7.7 0.00000506 -4911.5464568990 1.46E-05 63 Broy./Diag. 0.40E+00 7.1 0.00000496 -4911.5464979363 -4.10E-05 64 Broy./Diag. 0.40E+00 7.1 0.00000504 -4911.5464718112 2.61E-05 65 Broy./Diag. 0.40E+00 7.1 0.00000480 -4911.5464733690 -1.56E-06 66 Broy./Diag. 0.40E+00 7.3 0.00000484 -4911.5464705760 2.79E-06 67 Broy./Diag. 0.40E+00 7.3 0.00000438 -4911.5464771863 -6.61E-06 68 Broy./Diag. 0.40E+00 7.5 0.00000310 -4911.5464840184 -6.83E-06 69 Broy./Diag. 0.40E+00 7.8 0.00000316 -4911.5464590176 2.50E-05 70 Broy./Diag. 0.40E+00 7.5 0.00000324 -4911.5464772881 -1.83E-05 71 Broy./Diag. 0.40E+00 6.9 0.00000301 -4911.5464752675 2.02E-06 72 Broy./Diag. 0.40E+00 6.9 0.00000274 -4911.5464766203 -1.35E-06 73 Broy./Diag. 0.40E+00 7.3 0.00000274 -4911.5464721369 4.48E-06 74 Broy./Diag. 0.40E+00 7.3 0.00000238 -4911.5464675046 4.63E-06 75 Broy./Diag. 0.40E+00 7.2 0.00000205 -4911.5464816156 -1.41E-05 76 Broy./Diag. 0.40E+00 6.9 0.00000208 -4911.5464694828 1.21E-05 77 Broy./Diag. 0.40E+00 6.7 0.00000188 -4911.5464718949 -2.41E-06 78 Broy./Diag. 0.40E+00 7.2 0.00000187 -4911.5464710881 8.07E-07 79 Broy./Diag. 0.40E+00 7.1 0.00000159 -4911.5464738674 -2.78E-06 80 Broy./Diag. 0.40E+00 6.7 0.00000155 -4911.5464761598 -2.29E-06 81 Broy./Diag. 0.40E+00 6.9 0.00000119 -4911.5464682371 7.92E-06 82 Broy./Diag. 0.40E+00 6.9 0.00000137 -4911.5464755859 -7.35E-06 83 Broy./Diag. 0.40E+00 7.3 0.00000118 -4911.5464734525 2.13E-06 84 Broy./Diag. 0.40E+00 6.9 0.00000111 -4911.5464737302 -2.78E-07 85 Broy./Diag. 0.40E+00 7.4 0.00000109 -4911.5464720785 1.65E-06 86 Broy./Diag. 0.40E+00 7.9 0.00000118 -4911.5464705529 1.53E-06 87 Broy./Diag. 0.40E+00 7.3 0.00000073 -4911.5464756551 -5.10E-06 *** SCF run converged in 87 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008266815468 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.56819991476732 Hartree energy: 1781.61078388609099 Exchange-correlation energy: -779.39201892426445 Electronic entropic energy: -0.24310065918612 Fermi energy: 0.08680526294442 Total energy: -4911.54647565514097 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.546472678188366 MD| *************************************************************************** MD| Step number 1182 MD| Time [fs] 2364.000000 MD| Conserved quantity [hartree] -0.491120586138E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 633.634820 593.592668 MD| Energy drift per atom [K] 0.236060805309E+03 0.270207484241E+03 MD| Potential energy [hartree] -0.491154647268E+04 -0.491156389502E+04 MD| Kinetic energy [hartree] 0.340611295064E+00 0.374465285484E+00 MD| Temperature [K] 907.649044 997.861972 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.01865204 -4911.5424598610 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.05252025 -4911.6366055136 -9.41E-02 3 Broy./Diag. 0.40E+00 7.5 0.05482779 -4911.3786836755 2.58E-01 4 Broy./Diag. 0.40E+00 7.5 0.02497083 -4911.5859981310 -2.07E-01 5 Broy./Diag. 0.40E+00 7.3 0.01988024 -4911.6067767821 -2.08E-02 6 Broy./Diag. 0.40E+00 7.1 0.01156214 -4911.5064011609 1.00E-01 7 Broy./Diag. 0.40E+00 7.1 0.00695948 -4911.5437304038 -3.73E-02 8 Broy./Diag. 0.40E+00 7.5 0.00372073 -4911.5488924891 -5.16E-03 9 Broy./Diag. 0.40E+00 7.7 0.00279526 -4911.5477026595 1.19E-03 10 Broy./Diag. 0.40E+00 7.3 0.00180929 -4911.5427315850 4.97E-03 11 Broy./Diag. 0.40E+00 7.5 0.00190965 -4911.5423327377 3.99E-04 12 Broy./Diag. 0.40E+00 6.6 0.00117027 -4911.5478126143 -5.48E-03 13 Broy./Diag. 0.40E+00 7.1 0.00070704 -4911.5432193162 4.59E-03 14 Broy./Diag. 0.40E+00 7.4 0.00053085 -4911.5440455461 -8.26E-04 15 Broy./Diag. 0.40E+00 7.0 0.00044331 -4911.5447647263 -7.19E-04 16 Broy./Diag. 0.40E+00 7.1 0.00037787 -4911.5447434210 2.13E-05 17 Broy./Diag. 0.40E+00 7.7 0.00040279 -4911.5449702770 -2.27E-04 18 Broy./Diag. 0.40E+00 7.5 0.00042750 -4911.5436024961 1.37E-03 19 Broy./Diag. 0.40E+00 6.9 0.00029222 -4911.5449631514 -1.36E-03 20 Broy./Diag. 0.40E+00 7.2 0.00030085 -4911.5445550950 4.08E-04 21 Broy./Diag. 0.40E+00 7.2 0.00025674 -4911.5443173891 2.38E-04 22 Broy./Diag. 0.40E+00 7.2 0.00021215 -4911.5445070149 -1.90E-04 23 Broy./Diag. 0.40E+00 7.3 0.00016104 -4911.5441893088 3.18E-04 24 Broy./Diag. 0.40E+00 7.1 0.00020480 -4911.5448753877 -6.86E-04 25 Broy./Diag. 0.40E+00 7.4 0.00013537 -4911.5442512255 6.24E-04 26 Broy./Diag. 0.40E+00 7.3 0.00015881 -4911.5444281185 -1.77E-04 27 Broy./Diag. 0.40E+00 7.1 0.00014284 -4911.5445079205 -7.98E-05 28 Broy./Diag. 0.40E+00 7.1 0.00013663 -4911.5443857617 1.22E-04 29 Broy./Diag. 0.40E+00 8.1 0.00010489 -4911.5446331082 -2.47E-04 30 Broy./Diag. 0.40E+00 7.3 0.00013375 -4911.5441113922 5.22E-04 31 Broy./Diag. 0.40E+00 9.8 0.00008488 -4911.5445151771 -4.04E-04 32 Broy./Diag. 0.40E+00 7.0 0.00008310 -4911.5444361362 7.90E-05 33 Broy./Diag. 0.40E+00 10.0 0.00006657 -4911.5444158344 2.03E-05 34 Broy./Diag. 0.40E+00 8.3 0.00007225 -4911.5444370567 -2.12E-05 35 Broy./Diag. 0.40E+00 7.2 0.00004899 -4911.5442914075 1.46E-04 36 Broy./Diag. 0.40E+00 7.3 0.00008289 -4911.5445616471 -2.70E-04 37 Broy./Diag. 0.40E+00 7.2 0.00006703 -4911.5443056700 2.56E-04 38 Broy./Diag. 0.40E+00 6.9 0.00005210 -4911.5443645426 -5.89E-05 39 Broy./Diag. 0.40E+00 8.4 0.00004596 -4911.5443842504 -1.97E-05 40 Broy./Diag. 0.40E+00 6.9 0.00004600 -4911.5443844852 -2.35E-07 41 Broy./Diag. 0.40E+00 8.1 0.00002977 -4911.5444763093 -9.18E-05 42 Broy./Diag. 0.40E+00 8.5 0.00003923 -4911.5443073120 1.69E-04 43 Broy./Diag. 0.40E+00 7.3 0.00003691 -4911.5444426246 -1.35E-04 44 Broy./Diag. 0.40E+00 9.7 0.00002464 -4911.5444146850 2.79E-05 45 Broy./Diag. 0.40E+00 8.6 0.00002907 -4911.5443995882 1.51E-05 46 Broy./Diag. 0.40E+00 7.0 0.00003196 -4911.5443913744 8.21E-06 47 Broy./Diag. 0.40E+00 6.5 0.00002214 -4911.5443345217 5.69E-05 48 Broy./Diag. 0.40E+00 8.0 0.00002701 -4911.5444578674 -1.23E-04 49 Broy./Diag. 0.40E+00 6.9 0.00002464 -4911.5443616134 9.63E-05 50 Broy./Diag. 0.40E+00 8.3 0.00001276 -4911.5443822913 -2.07E-05 51 Broy./Diag. 0.40E+00 8.4 0.00001651 -4911.5443936113 -1.13E-05 52 Broy./Diag. 0.40E+00 7.2 0.00001624 -4911.5444001477 -6.54E-06 53 Broy./Diag. 0.40E+00 8.9 0.00001337 -4911.5444198950 -1.97E-05 54 Broy./Diag. 0.40E+00 9.8 0.00001551 -4911.5443448551 7.50E-05 55 Broy./Diag. 0.40E+00 7.3 0.00001674 -4911.5444107134 -6.59E-05 56 Broy./Diag. 0.40E+00 6.9 0.00000826 -4911.5443975228 1.32E-05 57 Broy./Diag. 0.40E+00 7.1 0.00001135 -4911.5443902659 7.26E-06 58 Broy./Diag. 0.40E+00 7.7 0.00001015 -4911.5443857725 4.49E-06 59 Broy./Diag. 0.40E+00 7.1 0.00000792 -4911.5443754631 1.03E-05 60 Broy./Diag. 0.40E+00 7.3 0.00000863 -4911.5444184930 -4.30E-05 61 Broy./Diag. 0.40E+00 7.1 0.00000916 -4911.5443794943 3.90E-05 62 Broy./Diag. 0.40E+00 7.9 0.00000511 -4911.5443891056 -9.61E-06 63 Broy./Diag. 0.40E+00 7.4 0.00000778 -4911.5443937059 -4.60E-06 64 Broy./Diag. 0.40E+00 7.3 0.00000659 -4911.5443968660 -3.16E-06 65 Broy./Diag. 0.40E+00 7.4 0.00000574 -4911.5444016657 -4.80E-06 66 Broy./Diag. 0.40E+00 7.3 0.00000553 -4911.5443713027 3.04E-05 67 Broy./Diag. 0.40E+00 7.5 0.00000587 -4911.5444002201 -2.89E-05 68 Broy./Diag. 0.40E+00 7.1 0.00000333 -4911.5443940403 6.18E-06 69 Broy./Diag. 0.40E+00 6.7 0.00000431 -4911.5443922312 1.81E-06 70 Broy./Diag. 0.40E+00 7.1 0.00000389 -4911.5443905279 1.70E-06 71 Broy./Diag. 0.40E+00 7.3 0.00000349 -4911.5443877506 2.78E-06 72 Broy./Diag. 0.40E+00 6.9 0.00000356 -4911.5444042399 -1.65E-05 73 Broy./Diag. 0.40E+00 6.9 0.00000405 -4911.5443852237 1.90E-05 74 Broy./Diag. 0.40E+00 7.3 0.00000243 -4911.5443911741 -5.95E-06 75 Broy./Diag. 0.40E+00 7.0 0.00000308 -4911.5443924087 -1.23E-06 76 Broy./Diag. 0.40E+00 7.1 0.00000231 -4911.5443938281 -1.42E-06 77 Broy./Diag. 0.40E+00 7.5 0.00000209 -4911.5443954426 -1.61E-06 78 Broy./Diag. 0.40E+00 8.1 0.00000189 -4911.5443861160 9.33E-06 79 Broy./Diag. 0.40E+00 6.7 0.00000251 -4911.5443972846 -1.12E-05 80 Broy./Diag. 0.40E+00 7.0 0.00000161 -4911.5443934847 3.80E-06 81 Broy./Diag. 0.40E+00 7.1 0.00000192 -4911.5443932336 2.51E-07 82 Broy./Diag. 0.40E+00 7.3 0.00000167 -4911.5443923404 8.93E-07 83 Broy./Diag. 0.40E+00 7.2 0.00000147 -4911.5443911897 1.15E-06 84 Broy./Diag. 0.40E+00 7.0 0.00000120 -4911.5443973340 -6.14E-06 85 Broy./Diag. 0.40E+00 7.3 0.00000159 -4911.5443901335 7.20E-06 86 Broy./Diag. 0.40E+00 7.1 0.00000104 -4911.5443932027 -3.07E-06 87 Broy./Diag. 0.40E+00 7.4 0.00000112 -4911.5443933320 -1.29E-07 88 Broy./Diag. 0.40E+00 7.1 0.00000090 -4911.5443938775 -5.46E-07 *** SCF run converged in 88 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008273897016 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.59322948196314 Hartree energy: 1781.59747386777963 Exchange-correlation energy: -779.40147996040389 Electronic entropic energy: -0.24327750828697 Fermi energy: 0.08683552672610 Total energy: -4911.54439387754246 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.544394038278369 MD| *************************************************************************** MD| Step number 1183 MD| Time [fs] 2366.000000 MD| Conserved quantity [hartree] -0.491120762821E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 664.958421 593.652994 MD| Energy drift per atom [K] 0.232390281298E+03 0.270175517036E+03 MD| Potential energy [hartree] -0.491154439404E+04 -0.491156387854E+04 MD| Kinetic energy [hartree] 0.336765826647E+00 0.374433417810E+00 MD| Temperature [K] 897.401775 997.777052 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.01649590 -4911.5415368764 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.04156696 -4911.6051498395 -6.36E-02 3 Broy./Diag. 0.40E+00 7.1 0.06368451 -4911.4489677245 1.56E-01 4 Broy./Diag. 0.40E+00 6.9 0.04832529 -4911.5330812041 -8.41E-02 5 Broy./Diag. 0.40E+00 6.9 0.02027409 -4911.6216463306 -8.86E-02 6 Broy./Diag. 0.40E+00 6.9 0.01050248 -4911.5150400445 1.07E-01 7 Broy./Diag. 0.40E+00 7.1 0.00757006 -4911.5375251964 -2.25E-02 8 Broy./Diag. 0.40E+00 6.9 0.00252905 -4911.5498314158 -1.23E-02 9 Broy./Diag. 0.40E+00 7.1 0.00188600 -4911.5436884965 6.14E-03 10 Broy./Diag. 0.40E+00 7.7 0.00262858 -4911.5439953396 -3.07E-04 11 Broy./Diag. 0.40E+00 7.5 0.00207378 -4911.5401680267 3.83E-03 12 Broy./Diag. 0.40E+00 7.1 0.00054185 -4911.5443581303 -4.19E-03 13 Broy./Diag. 0.40E+00 7.5 0.00063765 -4911.5426320411 1.73E-03 14 Broy./Diag. 0.40E+00 7.5 0.00045660 -4911.5430453133 -4.13E-04 15 Broy./Diag. 0.40E+00 7.1 0.00029174 -4911.5435142814 -4.69E-04 16 Broy./Diag. 0.40E+00 7.3 0.00029317 -4911.5430434939 4.71E-04 17 Broy./Diag. 0.40E+00 7.0 0.00045932 -4911.5438486280 -8.05E-04 18 Broy./Diag. 0.40E+00 7.0 0.00032598 -4911.5426825533 1.17E-03 19 Broy./Diag. 0.40E+00 7.1 0.00020005 -4911.5432417086 -5.59E-04 20 Broy./Diag. 0.40E+00 7.3 0.00028923 -4911.5434126148 -1.71E-04 21 Broy./Diag. 0.40E+00 6.9 0.00015151 -4911.5432285334 1.84E-04 22 Broy./Diag. 0.40E+00 6.8 0.00013669 -4911.5435052977 -2.77E-04 23 Broy./Diag. 0.40E+00 7.1 0.00016910 -4911.5429996918 5.06E-04 24 Broy./Diag. 0.40E+00 7.1 0.00011903 -4911.5435423250 -5.43E-04 25 Broy./Diag. 0.40E+00 7.1 0.00008892 -4911.5433633818 1.79E-04 26 Broy./Diag. 0.40E+00 7.1 0.00010858 -4911.5432639768 9.94E-05 27 Broy./Diag. 0.40E+00 6.9 0.00009400 -4911.5433351715 -7.12E-05 28 Broy./Diag. 0.40E+00 7.4 0.00008727 -4911.5432862687 4.89E-05 29 Broy./Diag. 0.40E+00 7.5 0.00012188 -4911.5436066851 -3.20E-04 30 Broy./Diag. 0.40E+00 7.1 0.00009986 -4911.5431730841 4.34E-04 31 Broy./Diag. 0.40E+00 7.1 0.00006704 -4911.5433390192 -1.66E-04 32 Broy./Diag. 0.40E+00 7.3 0.00005781 -4911.5434402167 -1.01E-04 33 Broy./Diag. 0.40E+00 7.1 0.00005573 -4911.5434012921 3.89E-05 34 Broy./Diag. 0.40E+00 7.1 0.00004308 -4911.5434024217 -1.13E-06 35 Broy./Diag. 0.40E+00 7.0 0.00005039 -4911.5432547296 1.48E-04 36 Broy./Diag. 0.40E+00 7.1 0.00005692 -4911.5434874260 -2.33E-04 37 Broy./Diag. 0.40E+00 6.9 0.00005245 -4911.5433889029 9.85E-05 38 Broy./Diag. 0.40E+00 7.5 0.00003683 -4911.5433228154 6.61E-05 39 Broy./Diag. 0.40E+00 7.2 0.00004532 -4911.5433831349 -6.03E-05 40 Broy./Diag. 0.40E+00 7.2 0.00002620 -4911.5433898838 -6.75E-06 41 Broy./Diag. 0.40E+00 7.5 0.00002776 -4911.5434750999 -8.52E-05 42 Broy./Diag. 0.40E+00 7.0 0.00002766 -4911.5433424213 1.33E-04 43 Broy./Diag. 0.40E+00 7.1 0.00002383 -4911.5433997017 -5.73E-05 44 Broy./Diag. 0.40E+00 7.4 0.00001684 -4911.5434331262 -3.34E-05 45 Broy./Diag. 0.40E+00 7.1 0.00002605 -4911.5434022822 3.08E-05 46 Broy./Diag. 0.40E+00 6.9 0.00001742 -4911.5433976163 4.67E-06 47 Broy./Diag. 0.40E+00 7.2 0.00002032 -4911.5433539539 4.37E-05 48 Broy./Diag. 0.40E+00 7.8 0.00002064 -4911.5434595449 -1.06E-04 49 Broy./Diag. 0.40E+00 6.9 0.00001785 -4911.5434144566 4.51E-05 50 Broy./Diag. 0.40E+00 6.7 0.00000926 -4911.5433944046 2.01E-05 51 Broy./Diag. 0.40E+00 6.9 0.00001370 -4911.5434176875 -2.33E-05 52 Broy./Diag. 0.40E+00 7.5 0.00000775 -4911.5434224118 -4.72E-06 53 Broy./Diag. 0.40E+00 7.1 0.00001190 -4911.5434360944 -1.37E-05 54 Broy./Diag. 0.40E+00 7.2 0.00001292 -4911.5433753399 6.08E-05 55 Broy./Diag. 0.40E+00 7.1 0.00001212 -4911.5434176012 -4.23E-05 56 Broy./Diag. 0.40E+00 7.9 0.00000685 -4911.5434323809 -1.48E-05 57 Broy./Diag. 0.40E+00 7.1 0.00000998 -4911.5434154024 1.70E-05 58 Broy./Diag. 0.40E+00 7.1 0.00000519 -4911.5434145669 8.36E-07 59 Broy./Diag. 0.40E+00 7.0 0.00000635 -4911.5434071519 7.42E-06 60 Broy./Diag. 0.40E+00 7.1 0.00000640 -4911.5434409374 -3.38E-05 61 Broy./Diag. 0.40E+00 6.7 0.00000620 -4911.5434190441 2.19E-05 62 Broy./Diag. 0.40E+00 7.3 0.00000434 -4911.5434132988 5.75E-06 63 Broy./Diag. 0.40E+00 6.9 0.00000634 -4911.5434248444 -1.15E-05 64 Broy./Diag. 0.40E+00 7.1 0.00000350 -4911.5434266838 -1.84E-06 65 Broy./Diag. 0.40E+00 7.3 0.00000477 -4911.5434306886 -4.00E-06 66 Broy./Diag. 0.40E+00 7.3 0.00000484 -4911.5434062239 2.45E-05 67 Broy./Diag. 0.40E+00 7.1 0.00000396 -4911.5434261480 -1.99E-05 68 Broy./Diag. 0.40E+00 7.3 0.00000284 -4911.5434300222 -3.87E-06 69 Broy./Diag. 0.40E+00 6.9 0.00000327 -4911.5434242033 5.82E-06 70 Broy./Diag. 0.40E+00 7.1 0.00000212 -4911.5434238201 3.83E-07 71 Broy./Diag. 0.40E+00 7.3 0.00000254 -4911.5434218450 1.98E-06 72 Broy./Diag. 0.40E+00 7.1 0.00000311 -4911.5434351488 -1.33E-05 73 Broy./Diag. 0.40E+00 7.6 0.00000279 -4911.5434224635 1.27E-05 74 Broy./Diag. 0.40E+00 6.7 0.00000233 -4911.5434215678 8.96E-07 75 Broy./Diag. 0.40E+00 7.1 0.00000233 -4911.5434269323 -5.36E-06 76 Broy./Diag. 0.40E+00 7.1 0.00000136 -4911.5434275991 -6.67E-07 77 Broy./Diag. 0.40E+00 7.1 0.00000145 -4911.5434288843 -1.29E-06 78 Broy./Diag. 0.40E+00 7.6 0.00000172 -4911.5434217875 7.10E-06 79 Broy./Diag. 0.40E+00 7.1 0.00000146 -4911.5434294002 -7.61E-06 80 Broy./Diag. 0.40E+00 7.9 0.00000146 -4911.5434296939 -2.94E-07 81 Broy./Diag. 0.40E+00 7.1 0.00000142 -4911.5434269845 2.71E-06 82 Broy./Diag. 0.40E+00 7.1 0.00000110 -4911.5434269841 4.53E-10 83 Broy./Diag. 0.40E+00 7.0 0.00000100 -4911.5434262845 7.00E-07 84 Broy./Diag. 0.40E+00 6.9 0.00000114 -4911.5434313111 -5.03E-06 85 Broy./Diag. 0.40E+00 7.3 0.00000093 -4911.5434264055 4.91E-06 *** SCF run converged in 85 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008276809067 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.60532747109755 Hartree energy: 1781.59140659245418 Exchange-correlation energy: -779.40642201175069 Electronic entropic energy: -0.24339871158112 Fermi energy: 0.08685235303095 Total energy: -4911.54342640546565 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.543429738063423 MD| *************************************************************************** MD| Step number 1184 MD| Time [fs] 2368.000000 MD| Conserved quantity [hartree] -0.491121937094E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 617.198008 593.672880 MD| Energy drift per atom [K] 0.207995173031E+03 0.270122999854E+03 MD| Potential energy [hartree] -0.491154342974E+04 -0.491156386127E+04 MD| Kinetic energy [hartree] 0.324058796352E+00 0.374390871677E+00 MD| Temperature [K] 863.540526 997.663677 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.01758885 -4911.5418073239 -4.91E+03 2 Broy./Diag. 0.40E+00 7.7 0.02206990 -4911.5905021010 -4.87E-02 3 Broy./Diag. 0.40E+00 7.3 0.03700104 -4911.4483926392 1.42E-01 4 Broy./Diag. 0.40E+00 7.7 0.03359557 -4911.6189509971 -1.71E-01 5 Broy./Diag. 0.40E+00 6.9 0.01820824 -4911.5732087935 4.57E-02 6 Broy./Diag. 0.40E+00 7.5 0.01077572 -4911.4951083514 7.81E-02 7 Broy./Diag. 0.40E+00 7.1 0.00603413 -4911.5522322150 -5.71E-02 8 Broy./Diag. 0.40E+00 7.1 0.00306251 -4911.5411277824 1.11E-02 9 Broy./Diag. 0.40E+00 6.9 0.00219962 -4911.5452596137 -4.13E-03 10 Broy./Diag. 0.40E+00 7.1 0.00145048 -4911.5395651059 5.69E-03 11 Broy./Diag. 0.40E+00 7.5 0.00146057 -4911.5446680381 -5.10E-03 12 Broy./Diag. 0.40E+00 7.1 0.00070297 -4911.5450487411 -3.81E-04 13 Broy./Diag. 0.40E+00 7.1 0.00066662 -4911.5411996128 3.85E-03 14 Broy./Diag. 0.40E+00 7.3 0.00034659 -4911.5440095213 -2.81E-03 15 Broy./Diag. 0.40E+00 6.8 0.00034298 -4911.5435715485 4.38E-04 16 Broy./Diag. 0.40E+00 6.9 0.00032285 -4911.5440319712 -4.60E-04 17 Broy./Diag. 0.40E+00 7.3 0.00041466 -4911.5432188278 8.13E-04 18 Broy./Diag. 0.40E+00 7.3 0.00037134 -4911.5431448963 7.39E-05 19 Broy./Diag. 0.40E+00 6.9 0.00026514 -4911.5443681569 -1.22E-03 20 Broy./Diag. 0.40E+00 6.8 0.00022947 -4911.5431209327 1.25E-03 21 Broy./Diag. 0.40E+00 7.2 0.00019026 -4911.5435195076 -3.99E-04 22 Broy./Diag. 0.40E+00 7.1 0.00014872 -4911.5434590482 6.05E-05 23 Broy./Diag. 0.40E+00 7.3 0.00011959 -4911.5437585728 -3.00E-04 24 Broy./Diag. 0.40E+00 7.1 0.00012082 -4911.5436929320 6.56E-05 25 Broy./Diag. 0.40E+00 7.5 0.00009928 -4911.5433901956 3.03E-04 26 Broy./Diag. 0.40E+00 6.9 0.00010663 -4911.5439152603 -5.25E-04 27 Broy./Diag. 0.40E+00 7.1 0.00009926 -4911.5436698481 2.45E-04 28 Broy./Diag. 0.40E+00 7.4 0.00011163 -4911.5436813479 -1.15E-05 29 Broy./Diag. 0.40E+00 7.2 0.00009824 -4911.5435105577 1.71E-04 30 Broy./Diag. 0.40E+00 6.9 0.00010580 -4911.5436341276 -1.24E-04 31 Broy./Diag. 0.40E+00 7.3 0.00005988 -4911.5438656314 -2.32E-04 32 Broy./Diag. 0.40E+00 6.9 0.00005952 -4911.5435112154 3.54E-04 33 Broy./Diag. 0.40E+00 7.1 0.00004418 -4911.5436893551 -1.78E-04 34 Broy./Diag. 0.40E+00 7.3 0.00005096 -4911.5436965603 -7.21E-06 35 Broy./Diag. 0.40E+00 7.3 0.00003347 -4911.5437600275 -6.35E-05 36 Broy./Diag. 0.40E+00 7.1 0.00006403 -4911.5436740225 8.60E-05 37 Broy./Diag. 0.40E+00 7.3 0.00004132 -4911.5435372664 1.37E-04 38 Broy./Diag. 0.40E+00 7.3 0.00004911 -4911.5438394869 -3.02E-04 39 Broy./Diag. 0.40E+00 7.3 0.00003082 -4911.5436818901 1.58E-04 40 Broy./Diag. 0.40E+00 7.9 0.00003315 -4911.5436805786 1.31E-06 41 Broy./Diag. 0.40E+00 7.4 0.00001582 -4911.5436585475 2.20E-05 42 Broy./Diag. 0.40E+00 7.3 0.00002420 -4911.5437134202 -5.49E-05 43 Broy./Diag. 0.40E+00 7.1 0.00001716 -4911.5437561787 -4.28E-05 44 Broy./Diag. 0.40E+00 6.9 0.00002317 -4911.5436497110 1.06E-04 45 Broy./Diag. 0.40E+00 7.6 0.00001597 -4911.5437322415 -8.25E-05 46 Broy./Diag. 0.40E+00 7.4 0.00002329 -4911.5437337413 -1.50E-06 47 Broy./Diag. 0.40E+00 7.4 0.00001295 -4911.5437450632 -1.13E-05 48 Broy./Diag. 0.40E+00 7.3 0.00002004 -4911.5436996120 4.55E-05 49 Broy./Diag. 0.40E+00 7.1 0.00001412 -4911.5436700885 2.95E-05 50 Broy./Diag. 0.40E+00 7.3 0.00001255 -4911.5437539060 -8.38E-05 51 Broy./Diag. 0.40E+00 6.9 0.00000754 -4911.5437084223 4.55E-05 52 Broy./Diag. 0.40E+00 7.4 0.00001049 -4911.5437155348 -7.11E-06 53 Broy./Diag. 0.40E+00 8.1 0.00000806 -4911.5437140165 1.52E-06 54 Broy./Diag. 0.40E+00 7.5 0.00001042 -4911.5437390166 -2.50E-05 55 Broy./Diag. 0.40E+00 7.3 0.00000967 -4911.5437455760 -6.56E-06 56 Broy./Diag. 0.40E+00 6.9 0.00000970 -4911.5436912215 5.44E-05 57 Broy./Diag. 0.40E+00 7.1 0.00000708 -4911.5437336550 -4.24E-05 58 Broy./Diag. 0.40E+00 7.1 0.00000655 -4911.5437281885 5.47E-06 59 Broy./Diag. 0.40E+00 7.1 0.00000473 -4911.5437312084 -3.02E-06 60 Broy./Diag. 0.40E+00 6.7 0.00000515 -4911.5437202787 1.09E-05 61 Broy./Diag. 0.40E+00 6.9 0.00000477 -4911.5437192488 1.03E-06 62 Broy./Diag. 0.40E+00 7.9 0.00000428 -4911.5437431328 -2.39E-05 63 Broy./Diag. 0.40E+00 7.1 0.00000458 -4911.5437230102 2.01E-05 64 Broy./Diag. 0.40E+00 7.2 0.00000460 -4911.5437286095 -5.60E-06 65 Broy./Diag. 0.40E+00 6.6 0.00000401 -4911.5437273437 1.27E-06 66 Broy./Diag. 0.40E+00 7.3 0.00000375 -4911.5437358563 -8.51E-06 67 Broy./Diag. 0.40E+00 6.7 0.00000343 -4911.5437362351 -3.79E-07 68 Broy./Diag. 0.40E+00 6.9 0.00000227 -4911.5437205821 1.57E-05 69 Broy./Diag. 0.40E+00 6.8 0.00000257 -4911.5437346696 -1.41E-05 70 Broy./Diag. 0.40E+00 8.5 0.00000224 -4911.5437314447 3.22E-06 71 Broy./Diag. 0.40E+00 6.8 0.00000223 -4911.5437331158 -1.67E-06 72 Broy./Diag. 0.40E+00 6.9 0.00000252 -4911.5437297479 3.37E-06 73 Broy./Diag. 0.40E+00 7.1 0.00000251 -4911.5437292814 4.67E-07 74 Broy./Diag. 0.40E+00 7.3 0.00000150 -4911.5437389413 -9.66E-06 75 Broy./Diag. 0.40E+00 7.0 0.00000197 -4911.5437294690 9.47E-06 76 Broy./Diag. 0.40E+00 6.9 0.00000146 -4911.5437330813 -3.61E-06 77 Broy./Diag. 0.40E+00 7.3 0.00000136 -4911.5437322055 8.76E-07 78 Broy./Diag. 0.40E+00 7.3 0.00000120 -4911.5437343890 -2.18E-06 79 Broy./Diag. 0.40E+00 7.0 0.00000138 -4911.5437347064 -3.17E-07 80 Broy./Diag. 0.40E+00 7.1 0.00000075 -4911.5437302207 4.49E-06 *** SCF run converged in 80 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008276172499 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.61340497270749 Hartree energy: 1781.58673707490038 Exchange-correlation energy: -779.41003374153627 Electronic entropic energy: -0.24349881113130 Fermi energy: 0.08686884639937 Total energy: -4911.54373022071741 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.543735709536122 MD| *************************************************************************** MD| Step number 1185 MD| Time [fs] 2370.000000 MD| Conserved quantity [hartree] -0.491120431637E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 584.389432 593.665046 MD| Energy drift per atom [K] 0.239270525604E+03 0.270096964010E+03 MD| Potential energy [hartree] -0.491154373571E+04 -0.491156384428E+04 MD| Kinetic energy [hartree] 0.339419344316E+00 0.374361359839E+00 MD| Temperature [K] 904.472776 997.585035 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.01918640 -4911.5430170053 -4.91E+03 2 Broy./Diag. 0.40E+00 7.0 0.04231450 -4911.6231859473 -8.02E-02 3 Broy./Diag. 0.40E+00 7.5 0.05927778 -4911.3360365923 2.87E-01 4 Broy./Diag. 0.40E+00 7.1 0.03409768 -4911.7217848005 -3.86E-01 5 Broy./Diag. 0.40E+00 7.3 0.01921159 -4911.5247913692 1.97E-01 6 Broy./Diag. 0.40E+00 7.3 0.01403828 -4911.5444338968 -1.96E-02 7 Broy./Diag. 0.40E+00 7.1 0.00505061 -4911.5368574998 7.58E-03 8 Broy./Diag. 0.40E+00 7.1 0.00324029 -4911.5512980181 -1.44E-02 9 Broy./Diag. 0.40E+00 7.3 0.00259702 -4911.5472310292 4.07E-03 10 Broy./Diag. 0.40E+00 7.3 0.00181266 -4911.5367742692 1.05E-02 11 Broy./Diag. 0.40E+00 7.1 0.00152500 -4911.5512331847 -1.45E-02 12 Broy./Diag. 0.40E+00 6.6 0.00110702 -4911.5449860554 6.25E-03 13 Broy./Diag. 0.40E+00 7.0 0.00055601 -4911.5448906155 9.54E-05 14 Broy./Diag. 0.40E+00 6.7 0.00032970 -4911.5440708218 8.20E-04 15 Broy./Diag. 0.40E+00 7.1 0.00033391 -4911.5451733006 -1.10E-03 16 Broy./Diag. 0.40E+00 6.7 0.00032918 -4911.5459240794 -7.51E-04 17 Broy./Diag. 0.40E+00 7.3 0.00026244 -4911.5436385995 2.29E-03 18 Broy./Diag. 0.40E+00 7.1 0.00035580 -4911.5452690724 -1.63E-03 19 Broy./Diag. 0.40E+00 6.7 0.00025823 -4911.5451796657 8.94E-05 20 Broy./Diag. 0.40E+00 7.9 0.00014466 -4911.5451224014 5.73E-05 21 Broy./Diag. 0.40E+00 7.4 0.00018882 -4911.5447618717 3.61E-04 22 Broy./Diag. 0.40E+00 9.9 0.00016382 -4911.5446449637 1.17E-04 23 Broy./Diag. 0.40E+00 7.3 0.00011536 -4911.5454474297 -8.02E-04 24 Broy./Diag. 0.40E+00 7.9 0.00011618 -4911.5447166308 7.31E-04 25 Broy./Diag. 0.40E+00 11.7 0.00010101 -4911.5449630464 -2.46E-04 26 Broy./Diag. 0.40E+00 7.4 0.00007627 -4911.5449383498 2.47E-05 27 Broy./Diag. 0.40E+00 7.1 0.00007654 -4911.5450035483 -6.52E-05 28 Broy./Diag. 0.40E+00 7.3 0.00008846 -4911.5450874331 -8.39E-05 29 Broy./Diag. 0.40E+00 7.5 0.00006588 -4911.5447643981 3.23E-04 30 Broy./Diag. 0.40E+00 8.3 0.00007292 -4911.5451856788 -4.21E-04 31 Broy./Diag. 0.40E+00 7.5 0.00006283 -4911.5449838054 2.02E-04 32 Broy./Diag. 0.40E+00 9.2 0.00004229 -4911.5450022895 -1.85E-05 33 Broy./Diag. 0.40E+00 7.3 0.00004026 -4911.5450058240 -3.53E-06 34 Broy./Diag. 0.40E+00 8.3 0.00004984 -4911.5449596750 4.61E-05 35 Broy./Diag. 0.40E+00 9.8 0.00003332 -4911.5451145987 -1.55E-04 36 Broy./Diag. 0.40E+00 7.2 0.00003958 -4911.5449096054 2.05E-04 37 Broy./Diag. 0.40E+00 7.3 0.00004355 -4911.5450503363 -1.41E-04 38 Broy./Diag. 0.40E+00 7.3 0.00003131 -4911.5450398206 1.05E-05 39 Broy./Diag. 0.40E+00 8.1 0.00002483 -4911.5450256524 1.42E-05 40 Broy./Diag. 0.40E+00 7.1 0.00003421 -4911.5450599730 -3.43E-05 41 Broy./Diag. 0.40E+00 9.8 0.00001781 -4911.5449677347 9.22E-05 42 Broy./Diag. 0.40E+00 7.7 0.00002239 -4911.5450874882 -1.20E-04 43 Broy./Diag. 0.40E+00 8.3 0.00001783 -4911.5450059172 8.16E-05 44 Broy./Diag. 0.40E+00 10.7 0.00001483 -4911.5450225181 -1.66E-05 45 Broy./Diag. 0.40E+00 7.1 0.00001204 -4911.5450357168 -1.32E-05 46 Broy./Diag. 0.40E+00 7.3 0.00002120 -4911.5450251346 1.06E-05 47 Broy./Diag. 0.40E+00 7.1 0.00001379 -4911.5450782160 -5.31E-05 48 Broy./Diag. 0.40E+00 7.3 0.00001547 -4911.5449978714 8.03E-05 49 Broy./Diag. 0.40E+00 7.1 0.00001305 -4911.5450609269 -6.31E-05 50 Broy./Diag. 0.40E+00 7.1 0.00000987 -4911.5450495197 1.14E-05 51 Broy./Diag. 0.40E+00 7.7 0.00000607 -4911.5450408056 8.71E-06 52 Broy./Diag. 0.40E+00 8.0 0.00000976 -4911.5450480837 -7.28E-06 53 Broy./Diag. 0.40E+00 7.1 0.00000804 -4911.5450276291 2.05E-05 54 Broy./Diag. 0.40E+00 7.3 0.00000975 -4911.5450698885 -4.23E-05 55 Broy./Diag. 0.40E+00 6.9 0.00000820 -4911.5450298658 4.00E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000750 -4911.5450454867 -1.56E-05 57 Broy./Diag. 0.40E+00 6.9 0.00000584 -4911.5450525325 -7.05E-06 58 Broy./Diag. 0.40E+00 7.1 0.00000630 -4911.5450479950 4.54E-06 59 Broy./Diag. 0.40E+00 7.1 0.00000508 -4911.5450615923 -1.36E-05 60 Broy./Diag. 0.40E+00 6.7 0.00000407 -4911.5450372210 2.44E-05 61 Broy./Diag. 0.40E+00 7.1 0.00000404 -4911.5450584988 -2.13E-05 62 Broy./Diag. 0.40E+00 7.1 0.00000375 -4911.5450512023 7.30E-06 63 Broy./Diag. 0.40E+00 6.9 0.00000343 -4911.5450491816 2.02E-06 64 Broy./Diag. 0.40E+00 7.5 0.00000401 -4911.5450528549 -3.67E-06 65 Broy./Diag. 0.40E+00 7.1 0.00000390 -4911.5450459227 6.93E-06 66 Broy./Diag. 0.40E+00 7.3 0.00000300 -4911.5450636583 -1.77E-05 67 Broy./Diag. 0.40E+00 7.1 0.00000273 -4911.5450475081 1.62E-05 68 Broy./Diag. 0.40E+00 6.9 0.00000229 -4911.5450538521 -6.34E-06 69 Broy./Diag. 0.40E+00 7.9 0.00000199 -4911.5450557793 -1.93E-06 70 Broy./Diag. 0.40E+00 7.3 0.00000196 -4911.5450540717 1.71E-06 71 Broy./Diag. 0.40E+00 7.3 0.00000218 -4911.5450576417 -3.57E-06 72 Broy./Diag. 0.40E+00 7.5 0.00000161 -4911.5450490197 8.62E-06 73 Broy./Diag. 0.40E+00 7.1 0.00000196 -4911.5450595277 -1.05E-05 74 Broy./Diag. 0.40E+00 7.3 0.00000174 -4911.5450551009 4.43E-06 75 Broy./Diag. 0.40E+00 7.0 0.00000145 -4911.5450547033 3.98E-07 76 Broy./Diag. 0.40E+00 7.1 0.00000135 -4911.5450562838 -1.58E-06 77 Broy./Diag. 0.40E+00 7.3 0.00000132 -4911.5450542230 2.06E-06 78 Broy./Diag. 0.40E+00 7.3 0.00000087 -4911.5450593325 -5.11E-06 *** SCF run converged in 78 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008273546900 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.62304691236977 Hartree energy: 1781.58018631864388 Exchange-correlation energy: -779.41439896650604 Electronic entropic energy: -0.24355379078499 Fermi energy: 0.08689476878200 Total energy: -4911.54505933245855 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.545058416545544 MD| *************************************************************************** MD| Step number 1186 MD| Time [fs] 2372.000000 MD| Conserved quantity [hartree] -0.491120853536E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 592.882549 593.664386 MD| Energy drift per atom [K] 0.230505705464E+03 0.270063581836E+03 MD| Potential energy [hartree] -0.491154505842E+04 -0.491156382844E+04 MD| Kinetic energy [hartree] 0.336523053157E+00 0.374329455702E+00 MD| Temperature [K] 896.754841 997.500018 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.01909523 -4911.5448376690 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.06625747 -4911.6405413303 -9.57E-02 3 Broy./Diag. 0.40E+00 6.7 0.07572063 -4911.2582714806 3.82E-01 4 Broy./Diag. 0.40E+00 7.7 0.04703725 -4911.6873280452 -4.29E-01 5 Broy./Diag. 0.40E+00 7.3 0.02433083 -4911.5433874287 1.44E-01 6 Broy./Diag. 0.40E+00 7.1 0.00749536 -4911.5382565343 5.13E-03 7 Broy./Diag. 0.40E+00 7.2 0.00588691 -4911.5407251557 -2.47E-03 8 Broy./Diag. 0.40E+00 7.1 0.00313044 -4911.5510703039 -1.03E-02 9 Broy./Diag. 0.40E+00 7.3 0.00275807 -4911.5489751355 2.10E-03 10 Broy./Diag. 0.40E+00 7.3 0.00242189 -4911.5387889870 1.02E-02 11 Broy./Diag. 0.40E+00 6.9 0.00225146 -4911.5506463405 -1.19E-02 12 Broy./Diag. 0.40E+00 7.0 0.00091712 -4911.5480254888 2.62E-03 13 Broy./Diag. 0.40E+00 7.1 0.00053663 -4911.5465270683 1.50E-03 14 Broy./Diag. 0.40E+00 7.1 0.00042299 -4911.5461627772 3.64E-04 15 Broy./Diag. 0.40E+00 7.2 0.00027222 -4911.5468727253 -7.10E-04 16 Broy./Diag. 0.40E+00 7.1 0.00037826 -4911.5473953565 -5.23E-04 17 Broy./Diag. 0.40E+00 7.1 0.00042979 -4911.5456017649 1.79E-03 18 Broy./Diag. 0.40E+00 7.1 0.00027302 -4911.5468145494 -1.21E-03 19 Broy./Diag. 0.40E+00 7.5 0.00016662 -4911.5471122544 -2.98E-04 20 Broy./Diag. 0.40E+00 6.9 0.00019230 -4911.5469453855 1.67E-04 21 Broy./Diag. 0.40E+00 7.3 0.00018451 -4911.5467554339 1.90E-04 22 Broy./Diag. 0.40E+00 7.1 0.00013640 -4911.5466581254 9.73E-05 23 Broy./Diag. 0.40E+00 6.9 0.00017521 -4911.5472437020 -5.86E-04 24 Broy./Diag. 0.40E+00 6.9 0.00011688 -4911.5467661555 4.78E-04 25 Broy./Diag. 0.40E+00 7.3 0.00006935 -4911.5468258759 -5.97E-05 26 Broy./Diag. 0.40E+00 7.3 0.00007668 -4911.5468938656 -6.80E-05 27 Broy./Diag. 0.40E+00 7.1 0.00007801 -4911.5469407822 -4.69E-05 28 Broy./Diag. 0.40E+00 7.5 0.00007096 -4911.5469840600 -4.33E-05 29 Broy./Diag. 0.40E+00 7.3 0.00009574 -4911.5467443278 2.40E-04 30 Broy./Diag. 0.40E+00 7.4 0.00007209 -4911.5470318899 -2.88E-04 31 Broy./Diag. 0.40E+00 7.2 0.00003790 -4911.5469728264 5.91E-05 32 Broy./Diag. 0.40E+00 7.5 0.00003891 -4911.5469439611 2.89E-05 33 Broy./Diag. 0.40E+00 7.3 0.00004290 -4911.5469562926 -1.23E-05 34 Broy./Diag. 0.40E+00 6.9 0.00003505 -4911.5469299506 2.63E-05 35 Broy./Diag. 0.40E+00 7.1 0.00004431 -4911.5470263037 -9.64E-05 36 Broy./Diag. 0.40E+00 6.9 0.00003913 -4911.5469027180 1.24E-04 37 Broy./Diag. 0.40E+00 7.3 0.00002198 -4911.5469735673 -7.08E-05 38 Broy./Diag. 0.40E+00 7.3 0.00002335 -4911.5469855280 -1.20E-05 39 Broy./Diag. 0.40E+00 7.0 0.00002431 -4911.5469773988 8.13E-06 40 Broy./Diag. 0.40E+00 7.3 0.00002373 -4911.5469971281 -1.97E-05 41 Broy./Diag. 0.40E+00 7.1 0.00002135 -4911.5469509772 4.62E-05 42 Broy./Diag. 0.40E+00 7.1 0.00002038 -4911.5470192505 -6.83E-05 43 Broy./Diag. 0.40E+00 7.1 0.00000998 -4911.5469783493 4.09E-05 44 Broy./Diag. 0.40E+00 6.7 0.00001074 -4911.5469849067 -6.56E-06 45 Broy./Diag. 0.40E+00 6.8 0.00001207 -4911.5469951643 -1.03E-05 46 Broy./Diag. 0.40E+00 6.9 0.00001254 -4911.5469911220 4.04E-06 47 Broy./Diag. 0.40E+00 7.3 0.00001253 -4911.5470087937 -1.77E-05 48 Broy./Diag. 0.40E+00 7.1 0.00001400 -4911.5469738024 3.50E-05 49 Broy./Diag. 0.40E+00 7.7 0.00000736 -4911.5470088516 -3.50E-05 50 Broy./Diag. 0.40E+00 7.0 0.00000650 -4911.5470060282 2.82E-06 51 Broy./Diag. 0.40E+00 7.1 0.00000563 -4911.5469983804 7.65E-06 52 Broy./Diag. 0.40E+00 7.5 0.00000591 -4911.5470017765 -3.40E-06 53 Broy./Diag. 0.40E+00 7.0 0.00000535 -4911.5470004948 1.28E-06 54 Broy./Diag. 0.40E+00 7.5 0.00000729 -4911.5470158683 -1.54E-05 55 Broy./Diag. 0.40E+00 6.7 0.00000447 -4911.5469965718 1.93E-05 56 Broy./Diag. 0.40E+00 7.5 0.00000392 -4911.5470035615 -6.99E-06 57 Broy./Diag. 0.40E+00 7.9 0.00000378 -4911.5470111225 -7.56E-06 58 Broy./Diag. 0.40E+00 7.1 0.00000338 -4911.5470109737 1.49E-07 59 Broy./Diag. 0.40E+00 7.1 0.00000316 -4911.5470077552 3.22E-06 60 Broy./Diag. 0.40E+00 7.3 0.00000372 -4911.5470012583 6.50E-06 61 Broy./Diag. 0.40E+00 7.3 0.00000234 -4911.5470147336 -1.35E-05 62 Broy./Diag. 0.40E+00 7.0 0.00000177 -4911.5470106905 4.04E-06 63 Broy./Diag. 0.40E+00 6.8 0.00000174 -4911.5470068375 3.85E-06 64 Broy./Diag. 0.40E+00 7.5 0.00000171 -4911.5470090060 -2.17E-06 65 Broy./Diag. 0.40E+00 7.1 0.00000186 -4911.5470140041 -5.00E-06 66 Broy./Diag. 0.40E+00 7.5 0.00000257 -4911.5470157946 -1.79E-06 67 Broy./Diag. 0.40E+00 6.9 0.00000174 -4911.5470065547 9.24E-06 68 Broy./Diag. 0.40E+00 6.9 0.00000110 -4911.5470109854 -4.43E-06 69 Broy./Diag. 0.40E+00 7.1 0.00000108 -4911.5470147611 -3.78E-06 70 Broy./Diag. 0.40E+00 7.3 0.00000099 -4911.5470134674 1.29E-06 *** SCF run converged in 70 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008269933429 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.62869707864957 Hartree energy: 1781.57570832799888 Exchange-correlation energy: -779.41751712719326 Electronic entropic energy: -0.24356191010272 Fermi energy: 0.08691786200981 Total energy: -4911.54701346738602 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.547015325171742 MD| *************************************************************************** MD| Step number 1187 MD| Time [fs] 2374.000000 MD| Conserved quantity [hartree] -0.491120118314E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 510.077404 593.593967 MD| Energy drift per atom [K] 0.245779683693E+03 0.270043123624E+03 MD| Potential energy [hartree] -0.491154701533E+04 -0.491156381428E+04 MD| Kinetic energy [hartree] 0.345832181812E+00 0.374305447889E+00 MD| Temperature [K] 921.561481 997.436042 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.01727637 -4911.5469091482 -4.91E+03 2 Broy./Diag. 0.40E+00 7.8 0.06601665 -4911.6120461580 -6.51E-02 3 Broy./Diag. 0.40E+00 6.9 0.07619260 -4911.3239581017 2.88E-01 4 Broy./Diag. 0.40E+00 6.9 0.04561669 -4911.6727729854 -3.49E-01 5 Broy./Diag. 0.40E+00 7.1 0.02559697 -4911.5215723099 1.51E-01 6 Broy./Diag. 0.40E+00 7.4 0.00761892 -4911.5464857802 -2.49E-02 7 Broy./Diag. 0.40E+00 7.3 0.00536064 -4911.5496463065 -3.16E-03 8 Broy./Diag. 0.40E+00 7.3 0.00268933 -4911.5466805422 2.97E-03 9 Broy./Diag. 0.40E+00 7.3 0.00248815 -4911.5535727008 -6.89E-03 10 Broy./Diag. 0.40E+00 7.5 0.00234927 -4911.5411522027 1.24E-02 11 Broy./Diag. 0.40E+00 7.1 0.00231486 -4911.5520329583 -1.09E-02 12 Broy./Diag. 0.40E+00 7.0 0.00099581 -4911.5483007670 3.73E-03 13 Broy./Diag. 0.40E+00 7.1 0.00051852 -4911.5485985705 -2.98E-04 14 Broy./Diag. 0.40E+00 7.3 0.00038325 -4911.5491656153 -5.67E-04 15 Broy./Diag. 0.40E+00 7.1 0.00026450 -4911.5484985576 6.67E-04 16 Broy./Diag. 0.40E+00 8.1 0.00039336 -4911.5495652728 -1.07E-03 17 Broy./Diag. 0.40E+00 6.9 0.00045585 -4911.5478043828 1.76E-03 18 Broy./Diag. 0.40E+00 7.1 0.00032063 -4911.5490342727 -1.23E-03 19 Broy./Diag. 0.40E+00 7.3 0.00018028 -4911.5488766547 1.58E-04 20 Broy./Diag. 0.40E+00 7.1 0.00019558 -4911.5488218757 5.48E-05 21 Broy./Diag. 0.40E+00 7.2 0.00017279 -4911.5493052741 -4.83E-04 22 Broy./Diag. 0.40E+00 7.3 0.00014236 -4911.5487916917 5.14E-04 23 Broy./Diag. 0.40E+00 7.3 0.00020178 -4911.5493896223 -5.98E-04 24 Broy./Diag. 0.40E+00 7.5 0.00013931 -4911.5488203053 5.69E-04 25 Broy./Diag. 0.40E+00 6.8 0.00006725 -4911.5490511777 -2.31E-04 26 Broy./Diag. 0.40E+00 7.3 0.00008133 -4911.5491286902 -7.75E-05 27 Broy./Diag. 0.40E+00 6.9 0.00007981 -4911.5489060193 2.23E-04 28 Broy./Diag. 0.40E+00 6.9 0.00006627 -4911.5491660283 -2.60E-04 29 Broy./Diag. 0.40E+00 7.2 0.00010122 -4911.5489665652 1.99E-04 30 Broy./Diag. 0.40E+00 7.1 0.00008237 -4911.5492797238 -3.13E-04 31 Broy./Diag. 0.40E+00 7.0 0.00003893 -4911.5491182028 1.62E-04 32 Broy./Diag. 0.40E+00 7.5 0.00004196 -4911.5490545222 6.37E-05 33 Broy./Diag. 0.40E+00 7.3 0.00004714 -4911.5492394450 -1.85E-04 34 Broy./Diag. 0.40E+00 7.3 0.00003828 -4911.5490889445 1.51E-04 35 Broy./Diag. 0.40E+00 7.1 0.00005309 -4911.5491852872 -9.63E-05 36 Broy./Diag. 0.40E+00 6.9 0.00004467 -4911.5490355605 1.50E-04 37 Broy./Diag. 0.40E+00 7.3 0.00002727 -4911.5491864556 -1.51E-04 38 Broy./Diag. 0.40E+00 6.9 0.00002443 -4911.5492373805 -5.09E-05 39 Broy./Diag. 0.40E+00 7.3 0.00002847 -4911.5491137143 1.24E-04 40 Broy./Diag. 0.40E+00 7.1 0.00002523 -4911.5492117937 -9.81E-05 41 Broy./Diag. 0.40E+00 6.9 0.00002608 -4911.5491747373 3.71E-05 42 Broy./Diag. 0.40E+00 6.9 0.00002499 -4911.5492519867 -7.72E-05 43 Broy./Diag. 0.40E+00 7.3 0.00001581 -4911.5491630562 8.89E-05 44 Broy./Diag. 0.40E+00 7.3 0.00000957 -4911.5491523960 1.07E-05 45 Broy./Diag. 0.40E+00 6.8 0.00001423 -4911.5492322288 -7.98E-05 46 Broy./Diag. 0.40E+00 7.1 0.00001596 -4911.5491854335 4.68E-05 47 Broy./Diag. 0.40E+00 7.6 0.00001551 -4911.5492047479 -1.93E-05 48 Broy./Diag. 0.40E+00 6.9 0.00001623 -4911.5491655729 3.92E-05 49 Broy./Diag. 0.40E+00 7.5 0.00001071 -4911.5492298023 -6.42E-05 50 Broy./Diag. 0.40E+00 6.9 0.00000829 -4911.5492371823 -7.38E-06 51 Broy./Diag. 0.40E+00 7.3 0.00000705 -4911.5491816162 5.56E-05 52 Broy./Diag. 0.40E+00 7.3 0.00000844 -4911.5492142421 -3.26E-05 53 Broy./Diag. 0.40E+00 7.3 0.00000756 -4911.5492094975 4.74E-06 54 Broy./Diag. 0.40E+00 6.8 0.00000996 -4911.5492304801 -2.10E-05 55 Broy./Diag. 0.40E+00 7.0 0.00000570 -4911.5491937882 3.67E-05 56 Broy./Diag. 0.40E+00 6.9 0.00000610 -4911.5492028313 -9.04E-06 57 Broy./Diag. 0.40E+00 7.3 0.00000458 -4911.5492372059 -3.44E-05 58 Broy./Diag. 0.40E+00 7.1 0.00000560 -4911.5492153332 2.19E-05 59 Broy./Diag. 0.40E+00 7.3 0.00000423 -4911.5492198103 -4.48E-06 60 Broy./Diag. 0.40E+00 7.5 0.00000504 -4911.5492083975 1.14E-05 61 Broy./Diag. 0.40E+00 8.4 0.00000284 -4911.5492281166 -1.97E-05 62 Broy./Diag. 0.40E+00 7.3 0.00000364 -4911.5492248191 3.30E-06 63 Broy./Diag. 0.40E+00 7.0 0.00000213 -4911.5492097300 1.51E-05 64 Broy./Diag. 0.40E+00 7.3 0.00000328 -4911.5492233765 -1.36E-05 65 Broy./Diag. 0.40E+00 7.3 0.00000270 -4911.5492219756 1.40E-06 66 Broy./Diag. 0.40E+00 7.5 0.00000364 -4911.5492297938 -7.82E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000210 -4911.5492168119 1.30E-05 68 Broy./Diag. 0.40E+00 7.5 0.00000220 -4911.5492204929 -3.68E-06 69 Broy./Diag. 0.40E+00 8.5 0.00000115 -4911.5492291161 -8.62E-06 70 Broy./Diag. 0.40E+00 7.3 0.00000173 -4911.5492223651 6.75E-06 71 Broy./Diag. 0.40E+00 7.7 0.00000161 -4911.5492238665 -1.50E-06 72 Broy./Diag. 0.40E+00 7.1 0.00000195 -4911.5492203246 3.54E-06 73 Broy./Diag. 0.40E+00 7.5 0.00000142 -4911.5492281469 -7.82E-06 74 Broy./Diag. 0.40E+00 7.1 0.00000155 -4911.5492263826 1.76E-06 75 Broy./Diag. 0.40E+00 7.6 0.00000083 -4911.5492219861 4.40E-06 *** SCF run converged in 75 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008265365462 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.62724082452678 Hartree energy: 1781.57544692582292 Exchange-correlation energy: -779.41800565419817 Electronic entropic energy: -0.24356424732571 Fermi energy: 0.08692974986980 Total energy: -4911.54922198608710 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.549228049419980 MD| *************************************************************************** MD| Step number 1188 MD| Time [fs] 2376.000000 MD| Conserved quantity [hartree] -0.491120420179E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 551.479720 593.558517 MD| Energy drift per atom [K] 0.239508551733E+03 0.270017421122E+03 MD| Potential energy [hartree] -0.491154922805E+04 -0.491156380200E+04 MD| Kinetic energy [hartree] 0.345026259490E+00 0.374280802108E+00 MD| Temperature [K] 919.413887 997.370367 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.01947383 -4911.5483840037 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.07290398 -4911.6027358114 -5.44E-02 3 Broy./Diag. 0.40E+00 7.4 0.07790014 -4911.3252676625 2.77E-01 4 Broy./Diag. 0.40E+00 7.6 0.05301648 -4911.6569793649 -3.32E-01 5 Broy./Diag. 0.40E+00 7.3 0.02808745 -4911.5043765398 1.53E-01 6 Broy./Diag. 0.40E+00 7.1 0.00693472 -4911.5503638578 -4.60E-02 7 Broy./Diag. 0.40E+00 7.3 0.00483209 -4911.5573270729 -6.96E-03 8 Broy./Diag. 0.40E+00 7.5 0.00272067 -4911.5433742241 1.40E-02 9 Broy./Diag. 0.40E+00 7.6 0.00233797 -4911.5616567771 -1.83E-02 10 Broy./Diag. 0.40E+00 7.4 0.00302953 -4911.5425209907 1.91E-02 11 Broy./Diag. 0.40E+00 6.9 0.00274121 -4911.5527811103 -1.03E-02 12 Broy./Diag. 0.40E+00 7.3 0.00106610 -4911.5482012936 4.58E-03 13 Broy./Diag. 0.40E+00 7.3 0.00057108 -4911.5500850609 -1.88E-03 14 Broy./Diag. 0.40E+00 7.1 0.00036966 -4911.5516873014 -1.60E-03 15 Broy./Diag. 0.40E+00 7.3 0.00030301 -4911.5494998447 2.19E-03 16 Broy./Diag. 0.40E+00 7.1 0.00049996 -4911.5513887317 -1.89E-03 17 Broy./Diag. 0.40E+00 6.9 0.00054195 -4911.5495345007 1.85E-03 18 Broy./Diag. 0.40E+00 7.1 0.00030591 -4911.5507216659 -1.19E-03 19 Broy./Diag. 0.40E+00 7.3 0.00019868 -4911.5501405899 5.81E-04 20 Broy./Diag. 0.40E+00 7.1 0.00020967 -4911.5501581736 -1.76E-05 21 Broy./Diag. 0.40E+00 7.1 0.00018363 -4911.5513618778 -1.20E-03 22 Broy./Diag. 0.40E+00 7.1 0.00018754 -4911.5502626990 1.10E-03 23 Broy./Diag. 0.40E+00 7.5 0.00025408 -4911.5509818705 -7.19E-04 24 Broy./Diag. 0.40E+00 7.1 0.00015183 -4911.5503803826 6.01E-04 25 Broy./Diag. 0.40E+00 7.3 0.00007583 -4911.5507751909 -3.95E-04 26 Broy./Diag. 0.40E+00 7.3 0.00010399 -4911.5508192691 -4.41E-05 27 Broy./Diag. 0.40E+00 7.3 0.00006912 -4911.5503068442 5.12E-04 28 Broy./Diag. 0.40E+00 7.3 0.00007950 -4911.5508413699 -5.35E-04 29 Broy./Diag. 0.40E+00 7.3 0.00012325 -4911.5505743315 2.67E-04 30 Broy./Diag. 0.40E+00 6.7 0.00008701 -4911.5509015189 -3.27E-04 31 Broy./Diag. 0.40E+00 6.7 0.00005672 -4911.5506862607 2.15E-04 32 Broy./Diag. 0.40E+00 7.1 0.00006148 -4911.5506511743 3.51E-05 33 Broy./Diag. 0.40E+00 7.3 0.00004874 -4911.5509710802 -3.20E-04 34 Broy./Diag. 0.40E+00 6.9 0.00004668 -4911.5506634952 3.08E-04 35 Broy./Diag. 0.40E+00 7.1 0.00007048 -4911.5508317176 -1.68E-04 36 Broy./Diag. 0.40E+00 7.1 0.00004762 -4911.5506473359 1.84E-04 37 Broy./Diag. 0.40E+00 7.0 0.00003732 -4911.5508088133 -1.61E-04 38 Broy./Diag. 0.40E+00 7.3 0.00003435 -4911.5508672233 -5.84E-05 39 Broy./Diag. 0.40E+00 6.7 0.00003430 -4911.5507091301 1.58E-04 40 Broy./Diag. 0.40E+00 8.5 0.00003025 -4911.5508810982 -1.72E-04 41 Broy./Diag. 0.40E+00 7.3 0.00004076 -4911.5507767489 1.04E-04 42 Broy./Diag. 0.40E+00 10.3 0.00002892 -4911.5508985705 -1.22E-04 43 Broy./Diag. 0.40E+00 7.6 0.00002294 -4911.5508057339 9.28E-05 44 Broy./Diag. 0.40E+00 9.3 0.00001471 -4911.5507769565 2.88E-05 45 Broy./Diag. 0.40E+00 9.0 0.00001867 -4911.5508757891 -9.88E-05 46 Broy./Diag. 0.40E+00 7.5 0.00001563 -4911.5508024661 7.33E-05 47 Broy./Diag. 0.40E+00 6.7 0.00002444 -4911.5508618931 -5.94E-05 48 Broy./Diag. 0.40E+00 7.1 0.00001854 -4911.5507927122 6.92E-05 49 Broy./Diag. 0.40E+00 7.3 0.00001599 -4911.5508576876 -6.50E-05 50 Broy./Diag. 0.40E+00 8.1 0.00000893 -4911.5508813785 -2.37E-05 51 Broy./Diag. 0.40E+00 7.5 0.00001219 -4911.5508141399 6.72E-05 52 Broy./Diag. 0.40E+00 10.0 0.00000772 -4911.5508617991 -4.77E-05 53 Broy./Diag. 0.40E+00 7.8 0.00001259 -4911.5508354596 2.63E-05 54 Broy./Diag. 0.40E+00 8.7 0.00001120 -4911.5508757710 -4.03E-05 55 Broy./Diag. 0.40E+00 10.0 0.00000979 -4911.5508395606 3.62E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000573 -4911.5508375094 2.05E-06 57 Broy./Diag. 0.40E+00 7.3 0.00000849 -4911.5508813934 -4.39E-05 58 Broy./Diag. 0.40E+00 6.7 0.00000487 -4911.5508518842 2.95E-05 59 Broy./Diag. 0.40E+00 8.0 0.00000831 -4911.5508703853 -1.85E-05 60 Broy./Diag. 0.40E+00 7.1 0.00000678 -4911.5508440322 2.64E-05 61 Broy./Diag. 0.40E+00 9.8 0.00000545 -4911.5508681055 -2.41E-05 62 Broy./Diag. 0.40E+00 7.5 0.00000326 -4911.5508706365 -2.53E-06 63 Broy./Diag. 0.40E+00 8.7 0.00000502 -4911.5508491346 2.15E-05 64 Broy./Diag. 0.40E+00 9.9 0.00000322 -4911.5508687370 -1.96E-05 65 Broy./Diag. 0.40E+00 6.9 0.00000486 -4911.5508602599 8.48E-06 66 Broy./Diag. 0.40E+00 7.0 0.00000478 -4911.5508766127 -1.64E-05 67 Broy./Diag. 0.40E+00 7.1 0.00000380 -4911.5508610461 1.56E-05 68 Broy./Diag. 0.40E+00 7.1 0.00000213 -4911.5508616078 -5.62E-07 69 Broy./Diag. 0.40E+00 6.7 0.00000289 -4911.5508749363 -1.33E-05 70 Broy./Diag. 0.40E+00 7.3 0.00000201 -4911.5508643692 1.06E-05 71 Broy./Diag. 0.40E+00 7.4 0.00000279 -4911.5508703424 -5.97E-06 72 Broy./Diag. 0.40E+00 7.5 0.00000277 -4911.5508615244 8.82E-06 73 Broy./Diag. 0.40E+00 7.3 0.00000234 -4911.5508719493 -1.04E-05 74 Broy./Diag. 0.40E+00 7.1 0.00000159 -4911.5508719084 4.10E-08 75 Broy./Diag. 0.40E+00 7.6 0.00000194 -4911.5508648626 7.05E-06 76 Broy./Diag. 0.40E+00 6.5 0.00000144 -4911.5508724838 -7.62E-06 77 Broy./Diag. 0.40E+00 7.1 0.00000152 -4911.5508689824 3.50E-06 78 Broy./Diag. 0.40E+00 7.5 0.00000168 -4911.5508743464 -5.36E-06 79 Broy./Diag. 0.40E+00 7.1 0.00000129 -4911.5508685678 5.78E-06 80 Broy./Diag. 0.40E+00 7.1 0.00000096 -4911.5508694048 -8.37E-07 *** SCF run converged in 80 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008261806673 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.62408417685447 Hartree energy: 1781.57619056790054 Exchange-correlation energy: -779.41724698212442 Electronic entropic energy: -0.24355730065587 Fermi energy: 0.08693983704500 Total energy: -4911.55086940478577 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.550873746084108 MD| *************************************************************************** MD| Step number 1189 MD| Time [fs] 2378.000000 MD| Conserved quantity [hartree] -0.491121344818E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 607.080747 593.569890 MD| Energy drift per atom [K] 0.220299495333E+03 0.269975606214E+03 MD| Potential energy [hartree] -0.491155087375E+04 -0.491156379113E+04 MD| Kinetic energy [hartree] 0.337425562904E+00 0.374249805271E+00 MD| Temperature [K] 899.159817 997.287768 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.1 0.02278335 -4911.5487660977 -4.91E+03 2 Broy./Diag. 0.40E+00 7.7 0.09024172 -4911.6064906557 -5.77E-02 3 Broy./Diag. 0.40E+00 7.3 0.08683590 -4911.2890446199 3.17E-01 4 Broy./Diag. 0.40E+00 7.7 0.05973652 -4911.6363633843 -3.47E-01 5 Broy./Diag. 0.40E+00 7.1 0.02907508 -4911.5068282999 1.30E-01 6 Broy./Diag. 0.40E+00 7.3 0.00761689 -4911.5522866910 -4.55E-02 7 Broy./Diag. 0.40E+00 7.1 0.00512200 -4911.5483628747 3.92E-03 8 Broy./Diag. 0.40E+00 7.7 0.00320350 -4911.5483709583 -8.08E-06 9 Broy./Diag. 0.40E+00 7.5 0.00332535 -4911.5582233575 -9.85E-03 10 Broy./Diag. 0.40E+00 6.9 0.00334793 -4911.5453457521 1.29E-02 11 Broy./Diag. 0.40E+00 7.3 0.00288066 -4911.5536658904 -8.32E-03 12 Broy./Diag. 0.40E+00 6.9 0.00098633 -4911.5484738438 5.19E-03 13 Broy./Diag. 0.40E+00 6.9 0.00060296 -4911.5508459954 -2.37E-03 14 Broy./Diag. 0.40E+00 6.9 0.00047565 -4911.5514486794 -6.03E-04 15 Broy./Diag. 0.40E+00 7.1 0.00035695 -4911.5503160045 1.13E-03 16 Broy./Diag. 0.40E+00 7.1 0.00053506 -4911.5513226839 -1.01E-03 17 Broy./Diag. 0.40E+00 7.1 0.00060616 -4911.5501684868 1.15E-03 18 Broy./Diag. 0.40E+00 7.3 0.00030732 -4911.5515430428 -1.37E-03 19 Broy./Diag. 0.40E+00 6.9 0.00021892 -4911.5504954250 1.05E-03 20 Broy./Diag. 0.40E+00 7.0 0.00024115 -4911.5506242280 -1.29E-04 21 Broy./Diag. 0.40E+00 6.7 0.00023563 -4911.5515812847 -9.57E-04 22 Broy./Diag. 0.40E+00 6.8 0.00019933 -4911.5510474175 5.34E-04 23 Broy./Diag. 0.40E+00 6.9 0.00027773 -4911.5512630626 -2.16E-04 24 Broy./Diag. 0.40E+00 6.9 0.00016230 -4911.5506395003 6.24E-04 25 Broy./Diag. 0.40E+00 7.2 0.00008901 -4911.5514148722 -7.75E-04 26 Broy./Diag. 0.40E+00 7.3 0.00011224 -4911.5512909958 1.24E-04 27 Broy./Diag. 0.40E+00 7.1 0.00010362 -4911.5507692912 5.22E-04 28 Broy./Diag. 0.40E+00 7.1 0.00009093 -4911.5511388172 -3.70E-04 29 Broy./Diag. 0.40E+00 7.3 0.00015590 -4911.5511557907 -1.70E-05 30 Broy./Diag. 0.40E+00 6.9 0.00010841 -4911.5515039335 -3.48E-04 31 Broy./Diag. 0.40E+00 8.1 0.00004778 -4911.5509770042 5.27E-04 32 Broy./Diag. 0.40E+00 7.0 0.00006459 -4911.5511224377 -1.45E-04 33 Broy./Diag. 0.40E+00 7.0 0.00006577 -4911.5514786029 -3.56E-04 34 Broy./Diag. 0.40E+00 7.1 0.00004493 -4911.5512356854 2.43E-04 35 Broy./Diag. 0.40E+00 6.7 0.00007676 -4911.5512122087 2.35E-05 36 Broy./Diag. 0.40E+00 7.5 0.00005723 -4911.5510679179 1.44E-04 37 Broy./Diag. 0.40E+00 6.9 0.00002860 -4911.5513806589 -3.13E-04 38 Broy./Diag. 0.40E+00 6.5 0.00003618 -4911.5512984063 8.23E-05 39 Broy./Diag. 0.40E+00 7.0 0.00004263 -4911.5511285853 1.70E-04 40 Broy./Diag. 0.40E+00 7.3 0.00003360 -4911.5513051105 -1.77E-04 41 Broy./Diag. 0.40E+00 7.5 0.00004773 -4911.5513294973 -2.44E-05 42 Broy./Diag. 0.40E+00 6.7 0.00003569 -4911.5514016494 -7.22E-05 43 Broy./Diag. 0.40E+00 6.9 0.00001630 -4911.5512195448 1.82E-04 44 Broy./Diag. 0.40E+00 7.5 0.00001497 -4911.5512795059 -6.00E-05 45 Broy./Diag. 0.40E+00 7.1 0.00002177 -4911.5513655187 -8.60E-05 46 Broy./Diag. 0.40E+00 7.2 0.00001905 -4911.5512821116 8.34E-05 47 Broy./Diag. 0.40E+00 7.1 0.00002694 -4911.5512860147 -3.90E-06 48 Broy./Diag. 0.40E+00 7.3 0.00002454 -4911.5512586560 2.74E-05 49 Broy./Diag. 0.40E+00 7.3 0.00001339 -4911.5513788814 -1.20E-04 50 Broy./Diag. 0.40E+00 7.2 0.00001124 -4911.5513317386 4.71E-05 51 Broy./Diag. 0.40E+00 7.0 0.00001321 -4911.5512810981 5.06E-05 52 Broy./Diag. 0.40E+00 6.9 0.00001139 -4911.5513380013 -5.69E-05 53 Broy./Diag. 0.40E+00 7.1 0.00001239 -4911.5513364402 1.56E-06 54 Broy./Diag. 0.40E+00 7.6 0.00001323 -4911.5513461144 -9.67E-06 55 Broy./Diag. 0.40E+00 6.7 0.00000881 -4911.5512871284 5.90E-05 56 Broy./Diag. 0.40E+00 6.8 0.00000720 -4911.5513283826 -4.13E-05 57 Broy./Diag. 0.40E+00 7.6 0.00000882 -4911.5513570396 -2.87E-05 58 Broy./Diag. 0.40E+00 7.1 0.00000811 -4911.5513204517 3.66E-05 59 Broy./Diag. 0.40E+00 7.2 0.00000826 -4911.5513272740 -6.82E-06 60 Broy./Diag. 0.40E+00 6.9 0.00000842 -4911.5513229504 4.32E-06 61 Broy./Diag. 0.40E+00 7.5 0.00000516 -4911.5513582947 -3.53E-05 62 Broy./Diag. 0.40E+00 6.9 0.00000389 -4911.5513349682 2.33E-05 63 Broy./Diag. 0.40E+00 6.9 0.00000480 -4911.5513231699 1.18E-05 64 Broy./Diag. 0.40E+00 7.3 0.00000499 -4911.5513467369 -2.36E-05 65 Broy./Diag. 0.40E+00 7.3 0.00000450 -4911.5513428335 3.90E-06 66 Broy./Diag. 0.40E+00 6.6 0.00000556 -4911.5513446147 -1.78E-06 67 Broy./Diag. 0.40E+00 7.8 0.00000380 -4911.5513239935 2.06E-05 68 Broy./Diag. 0.40E+00 7.3 0.00000236 -4911.5513434013 -1.94E-05 69 Broy./Diag. 0.40E+00 7.4 0.00000268 -4911.5513495611 -6.16E-06 70 Broy./Diag. 0.40E+00 7.7 0.00000285 -4911.5513369512 1.26E-05 71 Broy./Diag. 0.40E+00 7.3 0.00000258 -4911.5513409606 -4.01E-06 72 Broy./Diag. 0.40E+00 7.9 0.00000314 -4911.5513406568 3.04E-07 73 Broy./Diag. 0.40E+00 6.9 0.00000224 -4911.5513513909 -1.07E-05 74 Broy./Diag. 0.40E+00 7.1 0.00000152 -4911.5513400199 1.14E-05 75 Broy./Diag. 0.40E+00 8.1 0.00000177 -4911.5513386532 1.37E-06 76 Broy./Diag. 0.40E+00 7.3 0.00000193 -4911.5513479388 -9.29E-06 77 Broy./Diag. 0.40E+00 7.1 0.00000137 -4911.5513453567 2.58E-06 78 Broy./Diag. 0.40E+00 7.3 0.00000186 -4911.5513457104 -3.54E-07 79 Broy./Diag. 0.40E+00 7.3 0.00000130 -4911.5513403229 5.39E-06 80 Broy./Diag. 0.40E+00 7.0 0.00000082 -4911.5513475819 -7.26E-06 *** SCF run converged in 80 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008261121257 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.62166904823198 Hartree energy: 1781.57654543565786 Exchange-correlation energy: -779.41567262209480 Electronic entropic energy: -0.24354953953364 Fermi energy: 0.08694857706510 Total energy: -4911.55134758192889 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.551348199176573 MD| *************************************************************************** MD| Step number 1190 MD| Time [fs] 2380.000000 MD| Conserved quantity [hartree] -0.491120282317E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 581.361569 593.559631 MD| Energy drift per atom [K] 0.242372589917E+03 0.269952410402E+03 MD| Potential energy [hartree] -0.491155134820E+04 -0.491156378067E+04 MD| Kinetic energy [hartree] 0.348525031016E+00 0.374228187813E+00 MD| Temperature [K] 928.737291 997.230162 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.01999785 -4911.5483107648 -4.91E+03 2 Broy./Diag. 0.40E+00 6.7 0.07114837 -4911.5998695596 -5.16E-02 3 Broy./Diag. 0.40E+00 7.1 0.07498641 -4911.3264570130 2.73E-01 4 Broy./Diag. 0.40E+00 7.5 0.05050818 -4911.6369512044 -3.10E-01 5 Broy./Diag. 0.40E+00 7.1 0.03019288 -4911.4946113873 1.42E-01 6 Broy./Diag. 0.40E+00 7.5 0.00802491 -4911.5538072839 -5.92E-02 7 Broy./Diag. 0.40E+00 6.9 0.00512998 -4911.5484048626 5.40E-03 8 Broy./Diag. 0.40E+00 6.9 0.00321253 -4911.5471850381 1.22E-03 9 Broy./Diag. 0.40E+00 7.1 0.00311502 -4911.5581084355 -1.09E-02 10 Broy./Diag. 0.40E+00 7.1 0.00283792 -4911.5458286397 1.23E-02 11 Broy./Diag. 0.40E+00 8.1 0.00307628 -4911.5544657760 -8.64E-03 12 Broy./Diag. 0.40E+00 6.9 0.00121767 -4911.5477872901 6.68E-03 13 Broy./Diag. 0.40E+00 7.1 0.00057480 -4911.5505504536 -2.76E-03 14 Broy./Diag. 0.40E+00 7.3 0.00049424 -4911.5510262513 -4.76E-04 15 Broy./Diag. 0.40E+00 6.7 0.00038016 -4911.5498266253 1.20E-03 16 Broy./Diag. 0.40E+00 6.9 0.00044589 -4911.5509588233 -1.13E-03 17 Broy./Diag. 0.40E+00 7.1 0.00060818 -4911.5497194194 1.24E-03 18 Broy./Diag. 0.40E+00 7.3 0.00040800 -4911.5511735458 -1.45E-03 19 Broy./Diag. 0.40E+00 6.7 0.00019545 -4911.5500618756 1.11E-03 20 Broy./Diag. 0.40E+00 7.5 0.00025038 -4911.5503281749 -2.66E-04 21 Broy./Diag. 0.40E+00 6.7 0.00026554 -4911.5511935660 -8.65E-04 22 Broy./Diag. 0.40E+00 6.9 0.00021857 -4911.5505363725 6.57E-04 23 Broy./Diag. 0.40E+00 7.1 0.00028986 -4911.5508866560 -3.50E-04 24 Broy./Diag. 0.40E+00 7.1 0.00021229 -4911.5502116738 6.75E-04 25 Broy./Diag. 0.40E+00 7.5 0.00008654 -4911.5510127702 -8.01E-04 26 Broy./Diag. 0.40E+00 7.5 0.00010186 -4911.5508125933 2.00E-04 27 Broy./Diag. 0.40E+00 7.3 0.00009969 -4911.5504086804 4.04E-04 28 Broy./Diag. 0.40E+00 7.2 0.00009891 -4911.5507721787 -3.63E-04 29 Broy./Diag. 0.40E+00 6.9 0.00014631 -4911.5507315275 4.07E-05 30 Broy./Diag. 0.40E+00 7.3 0.00013312 -4911.5510461603 -3.15E-04 31 Broy./Diag. 0.40E+00 6.9 0.00006117 -4911.5505199539 5.26E-04 32 Broy./Diag. 0.40E+00 7.1 0.00006354 -4911.5507511669 -2.31E-04 33 Broy./Diag. 0.40E+00 7.3 0.00006516 -4911.5510435870 -2.92E-04 34 Broy./Diag. 0.40E+00 7.3 0.00005349 -4911.5507836196 2.60E-04 35 Broy./Diag. 0.40E+00 6.9 0.00006670 -4911.5507892892 -5.67E-06 36 Broy./Diag. 0.40E+00 7.1 0.00006170 -4911.5506904498 9.88E-05 37 Broy./Diag. 0.40E+00 7.1 0.00003462 -4911.5509732717 -2.83E-04 38 Broy./Diag. 0.40E+00 7.3 0.00003027 -4911.5508293422 1.44E-04 39 Broy./Diag. 0.40E+00 7.0 0.00004110 -4911.5507200379 1.09E-04 40 Broy./Diag. 0.40E+00 7.3 0.00004042 -4911.5509096898 -1.90E-04 41 Broy./Diag. 0.40E+00 7.1 0.00004229 -4911.5509127409 -3.05E-06 42 Broy./Diag. 0.40E+00 7.1 0.00003968 -4911.5509536387 -4.09E-05 43 Broy./Diag. 0.40E+00 7.7 0.00001964 -4911.5507790617 1.75E-04 44 Broy./Diag. 0.40E+00 6.9 0.00001361 -4911.5508809552 -1.02E-04 45 Broy./Diag. 0.40E+00 6.7 0.00001912 -4911.5509288936 -4.79E-05 46 Broy./Diag. 0.40E+00 7.1 0.00001970 -4911.5508468460 8.20E-05 47 Broy./Diag. 0.40E+00 7.5 0.00002167 -4911.5508644119 -1.76E-05 48 Broy./Diag. 0.40E+00 7.1 0.00002475 -4911.5508567749 7.64E-06 49 Broy./Diag. 0.40E+00 7.1 0.00001413 -4911.5509573253 -1.01E-04 50 Broy./Diag. 0.40E+00 6.9 0.00001123 -4911.5508818559 7.55E-05 51 Broy./Diag. 0.40E+00 7.5 0.00001231 -4911.5508623310 1.95E-05 52 Broy./Diag. 0.40E+00 6.7 0.00001153 -4911.5509195587 -5.72E-05 53 Broy./Diag. 0.40E+00 7.1 0.00001005 -4911.5509070452 1.25E-05 54 Broy./Diag. 0.40E+00 7.3 0.00001304 -4911.5509099824 -2.94E-06 55 Broy./Diag. 0.40E+00 7.2 0.00000770 -4911.5508643119 4.57E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000633 -4911.5509157506 -5.14E-05 57 Broy./Diag. 0.40E+00 7.5 0.00000818 -4911.5509195504 -3.80E-06 58 Broy./Diag. 0.40E+00 7.1 0.00000812 -4911.5508865219 3.30E-05 59 Broy./Diag. 0.40E+00 7.7 0.00000679 -4911.5509032629 -1.67E-05 60 Broy./Diag. 0.40E+00 6.7 0.00000838 -4911.5509028588 4.04E-07 61 Broy./Diag. 0.40E+00 6.8 0.00000470 -4911.5509283788 -2.55E-05 62 Broy./Diag. 0.40E+00 7.0 0.00000368 -4911.5508994837 2.89E-05 63 Broy./Diag. 0.40E+00 7.0 0.00000425 -4911.5509023716 -2.89E-06 64 Broy./Diag. 0.40E+00 6.9 0.00000434 -4911.5509206124 -1.82E-05 65 Broy./Diag. 0.40E+00 7.0 0.00000341 -4911.5509108896 9.72E-06 66 Broy./Diag. 0.40E+00 7.1 0.00000544 -4911.5509117864 -8.97E-07 67 Broy./Diag. 0.40E+00 7.1 0.00000353 -4911.5508983278 1.35E-05 68 Broy./Diag. 0.40E+00 7.1 0.00000267 -4911.5509209148 -2.26E-05 69 Broy./Diag. 0.40E+00 7.3 0.00000270 -4911.5509168535 4.06E-06 70 Broy./Diag. 0.40E+00 8.3 0.00000257 -4911.5509070935 9.76E-06 71 Broy./Diag. 0.40E+00 7.1 0.00000201 -4911.5509147902 -7.70E-06 72 Broy./Diag. 0.40E+00 6.9 0.00000270 -4911.5509147106 7.96E-08 73 Broy./Diag. 0.40E+00 7.7 0.00000208 -4911.5509202049 -5.49E-06 74 Broy./Diag. 0.40E+00 7.1 0.00000187 -4911.5509079696 1.22E-05 75 Broy./Diag. 0.40E+00 7.1 0.00000175 -4911.5509134598 -5.49E-06 76 Broy./Diag. 0.40E+00 7.1 0.00000171 -4911.5509197502 -6.29E-06 77 Broy./Diag. 0.40E+00 7.1 0.00000139 -4911.5509145749 5.18E-06 78 Broy./Diag. 0.40E+00 8.0 0.00000171 -4911.5509154589 -8.84E-07 79 Broy./Diag. 0.40E+00 7.1 0.00000128 -4911.5509126688 2.79E-06 80 Broy./Diag. 0.40E+00 7.1 0.00000103 -4911.5509200196 -7.35E-06 81 Broy./Diag. 0.40E+00 7.1 0.00000094 -4911.5509166761 3.34E-06 *** SCF run converged in 81 steps *** Electronic density on regular grids: -1631.9999999995 0.0000000005 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008261888628 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.61739333804462 Hartree energy: 1781.57802023062231 Exchange-correlation energy: -779.41243990735802 Electronic entropic energy: -0.24355043635274 Fermi energy: 0.08695299991255 Total energy: -4911.55091667611669 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.550918711716804 MD| *************************************************************************** MD| Step number 1191 MD| Time [fs] 2382.000000 MD| Conserved quantity [hartree] -0.491119999043E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 588.217223 593.555145 MD| Energy drift per atom [K] 0.248257505011E+03 0.269934194696E+03 MD| Potential energy [hartree] -0.491155091871E+04 -0.491156376987E+04 MD| Kinetic energy [hartree] 0.350928282347E+00 0.374208624501E+00 MD| Temperature [K] 935.141391 997.178031 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.02067734 -4911.5472909141 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.04219045 -4911.5651710612 -1.79E-02 3 Broy./Diag. 0.40E+00 6.9 0.04952195 -4911.4269402525 1.38E-01 4 Broy./Diag. 0.40E+00 6.9 0.04216081 -4911.6063841937 -1.79E-01 5 Broy./Diag. 0.40E+00 7.1 0.02795526 -4911.4892199968 1.17E-01 6 Broy./Diag. 0.40E+00 7.3 0.00905079 -4911.5610122603 -7.18E-02 7 Broy./Diag. 0.40E+00 7.1 0.00439064 -4911.5414171571 1.96E-02 8 Broy./Diag. 0.40E+00 7.5 0.00313742 -4911.5468953172 -5.48E-03 9 Broy./Diag. 0.40E+00 7.1 0.00258737 -4911.5564518371 -9.56E-03 10 Broy./Diag. 0.40E+00 6.7 0.00229503 -4911.5466868793 9.76E-03 11 Broy./Diag. 0.40E+00 6.9 0.00276256 -4911.5520997638 -5.41E-03 12 Broy./Diag. 0.40E+00 6.6 0.00116669 -4911.5458604042 6.24E-03 13 Broy./Diag. 0.40E+00 7.7 0.00048061 -4911.5501196995 -4.26E-03 14 Broy./Diag. 0.40E+00 6.9 0.00047353 -4911.5495263295 5.93E-04 15 Broy./Diag. 0.40E+00 7.3 0.00036353 -4911.5486275524 8.99E-04 16 Broy./Diag. 0.40E+00 7.1 0.00038338 -4911.5496650216 -1.04E-03 17 Broy./Diag. 0.40E+00 7.3 0.00059198 -4911.5490772591 5.88E-04 18 Broy./Diag. 0.40E+00 7.1 0.00046605 -4911.5501939727 -1.12E-03 19 Broy./Diag. 0.40E+00 7.5 0.00021480 -4911.5484473623 1.75E-03 20 Broy./Diag. 0.40E+00 7.1 0.00025702 -4911.5494143046 -9.67E-04 21 Broy./Diag. 0.40E+00 7.1 0.00027195 -4911.5500497894 -6.35E-04 22 Broy./Diag. 0.40E+00 7.3 0.00019901 -4911.5494471415 6.03E-04 23 Broy./Diag. 0.40E+00 6.9 0.00028149 -4911.5495770509 -1.30E-04 24 Broy./Diag. 0.40E+00 7.3 0.00023536 -4911.5491063401 4.71E-04 25 Broy./Diag. 0.40E+00 7.3 0.00009822 -4911.5501163893 -1.01E-03 26 Broy./Diag. 0.40E+00 7.5 0.00009557 -4911.5496067543 5.10E-04 27 Broy./Diag. 0.40E+00 7.1 0.00010387 -4911.5493734014 2.33E-04 28 Broy./Diag. 0.40E+00 6.9 0.00008996 -4911.5497011974 -3.28E-04 29 Broy./Diag. 0.40E+00 7.5 0.00014035 -4911.5497512810 -5.01E-05 30 Broy./Diag. 0.40E+00 7.9 0.00014769 -4911.5499287224 -1.77E-04 31 Broy./Diag. 0.40E+00 7.1 0.00006998 -4911.5493356200 5.93E-04 32 Broy./Diag. 0.40E+00 7.1 0.00005391 -4911.5497793937 -4.44E-04 33 Broy./Diag. 0.40E+00 6.9 0.00007143 -4911.5499283771 -1.49E-04 34 Broy./Diag. 0.40E+00 7.1 0.00005094 -4911.5497171137 2.11E-04 35 Broy./Diag. 0.40E+00 7.3 0.00005946 -4911.5496903158 2.68E-05 36 Broy./Diag. 0.40E+00 7.1 0.00006560 -4911.5496753529 1.50E-05 37 Broy./Diag. 0.40E+00 7.1 0.00003987 -4911.5499377306 -2.62E-04 38 Broy./Diag. 0.40E+00 7.3 0.00002924 -4911.5496846183 2.53E-04 39 Broy./Diag. 0.40E+00 7.1 0.00004484 -4911.5496907144 -6.10E-06 40 Broy./Diag. 0.40E+00 6.8 0.00003863 -4911.5498360190 -1.45E-04 41 Broy./Diag. 0.40E+00 7.4 0.00003727 -4911.5498577686 -2.17E-05 42 Broy./Diag. 0.40E+00 7.1 0.00004106 -4911.5498534981 4.27E-06 43 Broy./Diag. 0.40E+00 8.4 0.00002142 -4911.5497041435 1.49E-04 44 Broy./Diag. 0.40E+00 7.3 0.00001502 -4911.5498537949 -1.50E-04 45 Broy./Diag. 0.40E+00 9.5 0.00002014 -4911.5498405911 1.32E-05 46 Broy./Diag. 0.40E+00 7.6 0.00001914 -4911.5497866621 5.39E-05 47 Broy./Diag. 0.40E+00 7.8 0.00001901 -4911.5497980236 -1.14E-05 48 Broy./Diag. 0.40E+00 10.6 0.00002556 -4911.5498143226 -1.63E-05 49 Broy./Diag. 0.40E+00 6.7 0.00001589 -4911.5498942401 -7.99E-05 50 Broy./Diag. 0.40E+00 7.1 0.00001191 -4911.5497900840 1.04E-04 51 Broy./Diag. 0.40E+00 7.1 0.00001210 -4911.5498196791 -2.96E-05 52 Broy./Diag. 0.40E+00 6.7 0.00001032 -4911.5498538500 -3.42E-05 53 Broy./Diag. 0.40E+00 7.5 0.00000894 -4911.5498464326 7.42E-06 54 Broy./Diag. 0.40E+00 7.9 0.00001354 -4911.5498398270 6.61E-06 55 Broy./Diag. 0.40E+00 7.5 0.00000853 -4911.5498058075 3.40E-05 56 Broy./Diag. 0.40E+00 9.9 0.00000678 -4911.5498658675 -6.01E-05 57 Broy./Diag. 0.40E+00 7.4 0.00000807 -4911.5498425759 2.33E-05 58 Broy./Diag. 0.40E+00 9.7 0.00000734 -4911.5498269671 1.56E-05 59 Broy./Diag. 0.40E+00 8.7 0.00000574 -4911.5498408206 -1.39E-05 60 Broy./Diag. 0.40E+00 7.3 0.00000836 -4911.5498469291 -6.11E-06 61 Broy./Diag. 0.40E+00 7.1 0.00000509 -4911.5498646436 -1.77E-05 62 Broy./Diag. 0.40E+00 7.4 0.00000371 -4911.5498330851 3.16E-05 63 Broy./Diag. 0.40E+00 7.8 0.00000359 -4911.5498501235 -1.70E-05 64 Broy./Diag. 0.40E+00 7.1 0.00000370 -4911.5498570395 -6.92E-06 65 Broy./Diag. 0.40E+00 9.8 0.00000342 -4911.5498500560 6.98E-06 66 Broy./Diag. 0.40E+00 7.2 0.00000560 -4911.5498481732 1.88E-06 67 Broy./Diag. 0.40E+00 9.7 0.00000386 -4911.5498398744 8.30E-06 68 Broy./Diag. 0.40E+00 8.8 0.00000260 -4911.5498633516 -2.35E-05 69 Broy./Diag. 0.40E+00 6.7 0.00000222 -4911.5498508944 1.25E-05 70 Broy./Diag. 0.40E+00 6.9 0.00000210 -4911.5498488801 2.01E-06 71 Broy./Diag. 0.40E+00 7.1 0.00000188 -4911.5498544941 -5.61E-06 72 Broy./Diag. 0.40E+00 7.3 0.00000264 -4911.5498557585 -1.26E-06 73 Broy./Diag. 0.40E+00 7.5 0.00000227 -4911.5498586685 -2.91E-06 74 Broy./Diag. 0.40E+00 7.4 0.00000167 -4911.5498463800 1.23E-05 75 Broy./Diag. 0.40E+00 7.1 0.00000149 -4911.5498569484 -1.06E-05 76 Broy./Diag. 0.40E+00 7.9 0.00000142 -4911.5498576395 -6.91E-07 77 Broy./Diag. 0.40E+00 6.9 0.00000139 -4911.5498541353 3.50E-06 78 Broy./Diag. 0.40E+00 6.9 0.00000166 -4911.5498545543 -4.19E-07 79 Broy./Diag. 0.40E+00 7.3 0.00000134 -4911.5498533669 1.19E-06 80 Broy./Diag. 0.40E+00 7.3 0.00000084 -4911.5498600681 -6.70E-06 *** SCF run converged in 80 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008262286355 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.60912615298093 Hartree energy: 1781.58225135686871 Exchange-correlation energy: -779.40733964030539 Electronic entropic energy: -0.24355801948269 Fermi energy: 0.08694950588926 Total energy: -4911.54986006813033 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.549858701851008 MD| *************************************************************************** MD| Step number 1192 MD| Time [fs] 2384.000000 MD| Conserved quantity [hartree] -0.491120145630E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 605.777916 593.565399 MD| Energy drift per atom [K] 0.245212209157E+03 0.269913454776E+03 MD| Potential energy [hartree] -0.491154985870E+04 -0.491156375820E+04 MD| Kinetic energy [hartree] 0.348402401257E+00 0.374186974984E+00 MD| Temperature [K] 928.410511 997.120340 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.6 0.02038739 -4911.5458585219 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.04354166 -4911.5241330467 2.17E-02 3 Broy./Diag. 0.40E+00 7.1 0.04787120 -4911.5208438791 3.29E-03 4 Broy./Diag. 0.40E+00 7.3 0.03801420 -4911.5546299751 -3.38E-02 5 Broy./Diag. 0.40E+00 6.9 0.02603692 -4911.4922785530 6.24E-02 6 Broy./Diag. 0.40E+00 6.9 0.00833218 -4911.5677714410 -7.55E-02 7 Broy./Diag. 0.40E+00 6.9 0.00378706 -4911.5344396545 3.33E-02 8 Broy./Diag. 0.40E+00 7.2 0.00277625 -4911.5490987526 -1.47E-02 9 Broy./Diag. 0.40E+00 7.5 0.00221009 -4911.5479974906 1.10E-03 10 Broy./Diag. 0.40E+00 7.1 0.00162481 -4911.5476482207 3.49E-04 11 Broy./Diag. 0.40E+00 7.5 0.00214099 -4911.5486600084 -1.01E-03 12 Broy./Diag. 0.40E+00 8.1 0.00108504 -4911.5442820917 4.38E-03 13 Broy./Diag. 0.40E+00 7.8 0.00034068 -4911.5486205181 -4.34E-03 14 Broy./Diag. 0.40E+00 7.3 0.00040501 -4911.5472236182 1.40E-03 15 Broy./Diag. 0.40E+00 7.1 0.00040132 -4911.5474460246 -2.22E-04 16 Broy./Diag. 0.40E+00 7.3 0.00024296 -4911.5473675385 7.85E-05 17 Broy./Diag. 0.40E+00 7.5 0.00052651 -4911.5477029757 -3.35E-04 18 Broy./Diag. 0.40E+00 7.7 0.00051413 -4911.5485209943 -8.18E-04 19 Broy./Diag. 0.40E+00 7.1 0.00022269 -4911.5465764149 1.94E-03 20 Broy./Diag. 0.40E+00 7.3 0.00020020 -4911.5478088554 -1.23E-03 21 Broy./Diag. 0.40E+00 7.1 0.00028895 -4911.5478584282 -4.96E-05 22 Broy./Diag. 0.40E+00 7.1 0.00015102 -4911.5480278386 -1.69E-04 23 Broy./Diag. 0.40E+00 7.6 0.00022463 -4911.5477633042 2.65E-04 24 Broy./Diag. 0.40E+00 7.2 0.00021238 -4911.5474378731 3.25E-04 25 Broy./Diag. 0.40E+00 7.1 0.00009568 -4911.5482955980 -8.58E-04 26 Broy./Diag. 0.40E+00 7.5 0.00008243 -4911.5478233049 4.72E-04 27 Broy./Diag. 0.40E+00 7.1 0.00012803 -4911.5477977948 2.55E-05 28 Broy./Diag. 0.40E+00 7.5 0.00010324 -4911.5478542609 -5.65E-05 29 Broy./Diag. 0.40E+00 7.1 0.00013604 -4911.5481008187 -2.47E-04 30 Broy./Diag. 0.40E+00 7.1 0.00015262 -4911.5482745548 -1.74E-04 31 Broy./Diag. 0.40E+00 7.3 0.00006806 -4911.5477152197 5.59E-04 32 Broy./Diag. 0.40E+00 6.9 0.00004422 -4911.5480558194 -3.41E-04 33 Broy./Diag. 0.40E+00 6.9 0.00005934 -4911.5481161437 -6.03E-05 34 Broy./Diag. 0.40E+00 7.5 0.00006071 -4911.5480851142 3.10E-05 35 Broy./Diag. 0.40E+00 7.2 0.00005687 -4911.5479758085 1.09E-04 36 Broy./Diag. 0.40E+00 7.1 0.00007506 -4911.5479645379 1.13E-05 37 Broy./Diag. 0.40E+00 7.3 0.00004617 -4911.5482438742 -2.79E-04 38 Broy./Diag. 0.40E+00 7.1 0.00003237 -4911.5480399983 2.04E-04 39 Broy./Diag. 0.40E+00 7.3 0.00003412 -4911.5480412385 -1.24E-06 40 Broy./Diag. 0.40E+00 7.3 0.00004288 -4911.5480908637 -4.96E-05 41 Broy./Diag. 0.40E+00 7.0 0.00002877 -4911.5481673131 -7.64E-05 42 Broy./Diag. 0.40E+00 7.1 0.00003905 -4911.5481726134 -5.30E-06 43 Broy./Diag. 0.40E+00 7.1 0.00002249 -4911.5480341129 1.39E-04 44 Broy./Diag. 0.40E+00 7.1 0.00001493 -4911.5481426468 -1.09E-04 45 Broy./Diag. 0.40E+00 7.1 0.00001955 -4911.5481532220 -1.06E-05 46 Broy./Diag. 0.40E+00 6.9 0.00002777 -4911.5481282795 2.49E-05 47 Broy./Diag. 0.40E+00 7.6 0.00001732 -4911.5480995697 2.87E-05 48 Broy./Diag. 0.40E+00 7.3 0.00002675 -4911.5481177702 -1.82E-05 49 Broy./Diag. 0.40E+00 6.9 0.00001777 -4911.5482110898 -9.33E-05 50 Broy./Diag. 0.40E+00 7.3 0.00000997 -4911.5481373293 7.38E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000989 -4911.5481366989 6.30E-07 52 Broy./Diag. 0.40E+00 6.9 0.00001246 -4911.5481602523 -2.36E-05 53 Broy./Diag. 0.40E+00 6.9 0.00000879 -4911.5481730324 -1.28E-05 54 Broy./Diag. 0.40E+00 7.3 0.00001535 -4911.5481643652 8.67E-06 55 Broy./Diag. 0.40E+00 7.3 0.00001151 -4911.5481177455 4.66E-05 56 Broy./Diag. 0.40E+00 6.9 0.00000673 -4911.5481748283 -5.71E-05 57 Broy./Diag. 0.40E+00 7.3 0.00000829 -4911.5481773994 -2.57E-06 58 Broy./Diag. 0.40E+00 7.3 0.00000841 -4911.5481599008 1.75E-05 59 Broy./Diag. 0.40E+00 7.3 0.00000509 -4911.5481584811 1.42E-06 60 Broy./Diag. 0.40E+00 7.7 0.00000727 -4911.5481667965 -8.32E-06 61 Broy./Diag. 0.40E+00 6.9 0.00000595 -4911.5481888747 -2.21E-05 62 Broy./Diag. 0.40E+00 7.4 0.00000302 -4911.5481621344 2.67E-05 63 Broy./Diag. 0.40E+00 7.3 0.00000434 -4911.5481653423 -3.21E-06 64 Broy./Diag. 0.40E+00 7.3 0.00000493 -4911.5481787868 -1.34E-05 65 Broy./Diag. 0.40E+00 7.3 0.00000354 -4911.5481793294 -5.43E-07 66 Broy./Diag. 0.40E+00 7.3 0.00000526 -4911.5481740582 5.27E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000432 -4911.5481613402 1.27E-05 68 Broy./Diag. 0.40E+00 6.9 0.00000182 -4911.5481824360 -2.11E-05 69 Broy./Diag. 0.40E+00 7.1 0.00000258 -4911.5481811808 1.26E-06 70 Broy./Diag. 0.40E+00 7.9 0.00000235 -4911.5481737682 7.41E-06 71 Broy./Diag. 0.40E+00 7.1 0.00000180 -4911.5481759472 -2.18E-06 72 Broy./Diag. 0.40E+00 7.6 0.00000263 -4911.5481800965 -4.15E-06 73 Broy./Diag. 0.40E+00 6.9 0.00000283 -4911.5481858856 -5.79E-06 74 Broy./Diag. 0.40E+00 7.1 0.00000143 -4911.5481728783 1.30E-05 75 Broy./Diag. 0.40E+00 6.7 0.00000175 -4911.5481771431 -4.26E-06 76 Broy./Diag. 0.40E+00 7.2 0.00000157 -4911.5481832909 -6.15E-06 77 Broy./Diag. 0.40E+00 7.3 0.00000129 -4911.5481816934 1.60E-06 78 Broy./Diag. 0.40E+00 7.8 0.00000141 -4911.5481797427 1.95E-06 79 Broy./Diag. 0.40E+00 7.1 0.00000138 -4911.5481774816 2.26E-06 80 Broy./Diag. 0.40E+00 7.1 0.00000078 -4911.5481842747 -6.79E-06 *** SCF run converged in 80 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008262411096 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.59652677155009 Hartree energy: 1781.58970968959989 Exchange-correlation energy: -779.40047624063686 Electronic entropic energy: -0.24360460474239 Fermi energy: 0.08693582098121 Total energy: -4911.54818427472674 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.548184193687121 MD| *************************************************************************** MD| Step number 1193 MD| Time [fs] 2386.000000 MD| Conserved quantity [hartree] -0.491121233503E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 586.686632 593.559633 MD| Energy drift per atom [K] 0.222612021555E+03 0.269873805628E+03 MD| Potential energy [hartree] -0.491154818419E+04 -0.491156374515E+04 MD| Kinetic energy [hartree] 0.335849158723E+00 0.374154839346E+00 MD| Temperature [K] 894.959070 997.034706 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.01928350 -4911.5446940832 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.03488509 -4911.5213577080 2.33E-02 3 Broy./Diag. 0.40E+00 7.1 0.04157313 -4911.5215305261 -1.73E-04 4 Broy./Diag. 0.40E+00 6.8 0.03472590 -4911.5411396816 -1.96E-02 5 Broy./Diag. 0.40E+00 7.5 0.02419789 -4911.5074124919 3.37E-02 6 Broy./Diag. 0.40E+00 7.3 0.00877273 -4911.5689917589 -6.16E-02 7 Broy./Diag. 0.40E+00 7.2 0.00371676 -4911.5257982194 4.32E-02 8 Broy./Diag. 0.40E+00 6.7 0.00238766 -4911.5499951677 -2.42E-02 9 Broy./Diag. 0.40E+00 7.3 0.00170238 -4911.5460788133 3.92E-03 10 Broy./Diag. 0.40E+00 7.1 0.00160257 -4911.5463896660 -3.11E-04 11 Broy./Diag. 0.40E+00 7.5 0.00182883 -4911.5463742794 1.54E-05 12 Broy./Diag. 0.40E+00 7.5 0.00105132 -4911.5433257101 3.05E-03 13 Broy./Diag. 0.40E+00 7.8 0.00033070 -4911.5474593274 -4.13E-03 14 Broy./Diag. 0.40E+00 7.2 0.00039858 -4911.5452901365 2.17E-03 15 Broy./Diag. 0.40E+00 7.2 0.00031903 -4911.5461920354 -9.02E-04 16 Broy./Diag. 0.40E+00 6.7 0.00029285 -4911.5459895064 2.03E-04 17 Broy./Diag. 0.40E+00 7.1 0.00049590 -4911.5464828810 -4.93E-04 18 Broy./Diag. 0.40E+00 7.3 0.00051921 -4911.5470356637 -5.53E-04 19 Broy./Diag. 0.40E+00 7.1 0.00023892 -4911.5450690151 1.97E-03 20 Broy./Diag. 0.40E+00 6.8 0.00021971 -4911.5466625154 -1.59E-03 21 Broy./Diag. 0.40E+00 7.1 0.00023897 -4911.5463180962 3.44E-04 22 Broy./Diag. 0.40E+00 7.5 0.00015284 -4911.5466463629 -3.28E-04 23 Broy./Diag. 0.40E+00 7.1 0.00019682 -4911.5463534691 2.93E-04 24 Broy./Diag. 0.40E+00 6.7 0.00018777 -4911.5462002746 1.53E-04 25 Broy./Diag. 0.40E+00 6.9 0.00009431 -4911.5469883805 -7.88E-04 26 Broy./Diag. 0.40E+00 7.1 0.00008527 -4911.5463990012 5.89E-04 27 Broy./Diag. 0.40E+00 7.1 0.00011336 -4911.5465599646 -1.61E-04 28 Broy./Diag. 0.40E+00 7.5 0.00009910 -4911.5465384159 2.15E-05 29 Broy./Diag. 0.40E+00 7.3 0.00013369 -4911.5468075710 -2.69E-04 30 Broy./Diag. 0.40E+00 7.5 0.00013941 -4911.5468912245 -8.37E-05 31 Broy./Diag. 0.40E+00 7.4 0.00006759 -4911.5463536391 5.38E-04 32 Broy./Diag. 0.40E+00 7.7 0.00004122 -4911.5467917742 -4.38E-04 33 Broy./Diag. 0.40E+00 7.2 0.00005622 -4911.5467622181 2.96E-05 34 Broy./Diag. 0.40E+00 7.1 0.00004698 -4911.5467771589 -1.49E-05 35 Broy./Diag. 0.40E+00 6.9 0.00005539 -4911.5466607891 1.16E-04 36 Broy./Diag. 0.40E+00 6.7 0.00006674 -4911.5467014154 -4.06E-05 37 Broy./Diag. 0.40E+00 6.9 0.00004530 -4911.5469583087 -2.57E-04 38 Broy./Diag. 0.40E+00 7.1 0.00003255 -4911.5466851960 2.73E-04 39 Broy./Diag. 0.40E+00 6.9 0.00003582 -4911.5467621935 -7.70E-05 40 Broy./Diag. 0.40E+00 7.3 0.00002962 -4911.5467778968 -1.57E-05 41 Broy./Diag. 0.40E+00 7.7 0.00003114 -4911.5468660914 -8.82E-05 42 Broy./Diag. 0.40E+00 7.1 0.00003273 -4911.5468495267 1.66E-05 43 Broy./Diag. 0.40E+00 7.8 0.00001944 -4911.5467292768 1.20E-04 44 Broy./Diag. 0.40E+00 7.1 0.00001440 -4911.5468550997 -1.26E-04 45 Broy./Diag. 0.40E+00 7.0 0.00001938 -4911.5468336685 2.14E-05 46 Broy./Diag. 0.40E+00 7.2 0.00001686 -4911.5468314751 2.19E-06 47 Broy./Diag. 0.40E+00 6.9 0.00002114 -4911.5467958828 3.56E-05 48 Broy./Diag. 0.40E+00 7.3 0.00002389 -4911.5468254755 -2.96E-05 49 Broy./Diag. 0.40E+00 6.9 0.00001557 -4911.5469123156 -8.68E-05 50 Broy./Diag. 0.40E+00 7.3 0.00000924 -4911.5468230681 8.92E-05 51 Broy./Diag. 0.40E+00 7.1 0.00000845 -4911.5468440760 -2.10E-05 52 Broy./Diag. 0.40E+00 7.1 0.00000783 -4911.5468552564 -1.12E-05 53 Broy./Diag. 0.40E+00 6.9 0.00001092 -4911.5468717350 -1.65E-05 54 Broy./Diag. 0.40E+00 6.9 0.00001343 -4911.5468590771 1.27E-05 55 Broy./Diag. 0.40E+00 7.1 0.00000963 -4911.5468196795 3.94E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000646 -4911.5468807442 -6.11E-05 57 Broy./Diag. 0.40E+00 7.1 0.00000709 -4911.5468683180 1.24E-05 58 Broy./Diag. 0.40E+00 7.3 0.00000581 -4911.5468624723 5.85E-06 59 Broy./Diag. 0.40E+00 6.9 0.00000618 -4911.5468578839 4.59E-06 60 Broy./Diag. 0.40E+00 7.1 0.00000641 -4911.5468675906 -9.71E-06 61 Broy./Diag. 0.40E+00 7.3 0.00000477 -4911.5468864993 -1.89E-05 62 Broy./Diag. 0.40E+00 6.9 0.00000339 -4911.5468591373 2.74E-05 63 Broy./Diag. 0.40E+00 7.7 0.00000343 -4911.5468689514 -9.81E-06 64 Broy./Diag. 0.40E+00 7.3 0.00000374 -4911.5468760782 -7.13E-06 65 Broy./Diag. 0.40E+00 7.1 0.00000450 -4911.5468788786 -2.80E-06 66 Broy./Diag. 0.40E+00 7.2 0.00000481 -4911.5468730180 5.86E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000348 -4911.5468623565 1.07E-05 68 Broy./Diag. 0.40E+00 7.1 0.00000227 -4911.5468833351 -2.10E-05 69 Broy./Diag. 0.40E+00 7.1 0.00000194 -4911.5468782319 5.10E-06 70 Broy./Diag. 0.40E+00 7.1 0.00000189 -4911.5468747695 3.46E-06 71 Broy./Diag. 0.40E+00 6.7 0.00000198 -4911.5468757765 -1.01E-06 72 Broy./Diag. 0.40E+00 7.5 0.00000250 -4911.5468798990 -4.12E-06 73 Broy./Diag. 0.40E+00 7.3 0.00000231 -4911.5468849167 -5.02E-06 74 Broy./Diag. 0.40E+00 7.1 0.00000155 -4911.5468720010 1.29E-05 75 Broy./Diag. 0.40E+00 6.9 0.00000132 -4911.5468784323 -6.43E-06 76 Broy./Diag. 0.40E+00 7.7 0.00000139 -4911.5468819053 -3.47E-06 77 Broy./Diag. 0.40E+00 7.3 0.00000121 -4911.5468812526 6.53E-07 78 Broy./Diag. 0.40E+00 6.9 0.00000130 -4911.5468794410 1.81E-06 79 Broy./Diag. 0.40E+00 7.7 0.00000110 -4911.5468777129 1.73E-06 80 Broy./Diag. 0.40E+00 8.5 0.00000076 -4911.5468840543 -6.34E-06 *** SCF run converged in 80 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008260187120 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.57718891942113 Hartree energy: 1781.60118337200083 Exchange-correlation energy: -779.39124172191464 Electronic entropic energy: -0.24367470976771 Fermi energy: 0.08690939378294 Total energy: -4911.54688405425804 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.546883813368368 MD| *************************************************************************** MD| Step number 1194 MD| Time [fs] 2388.000000 MD| Conserved quantity [hartree] -0.491120668953E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 582.940735 593.550740 MD| Energy drift per atom [K] 0.234340363810E+03 0.269844045626E+03 MD| Potential energy [hartree] -0.491154688381E+04 -0.491156373103E+04 MD| Kinetic energy [hartree] 0.340194285523E+00 0.374126396671E+00 MD| Temperature [K] 906.537812 996.958913 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.02022361 -4911.5437554823 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.03793546 -4911.4992107851 4.45E-02 3 Broy./Diag. 0.40E+00 7.1 0.04762779 -4911.5831476226 -8.39E-02 4 Broy./Diag. 0.40E+00 7.2 0.02259862 -4911.4730494305 1.10E-01 5 Broy./Diag. 0.40E+00 7.3 0.01746821 -4911.5497310639 -7.67E-02 6 Broy./Diag. 0.40E+00 7.5 0.01472740 -4911.5626917854 -1.30E-02 7 Broy./Diag. 0.40E+00 7.5 0.00545791 -4911.5152137438 4.75E-02 8 Broy./Diag. 0.40E+00 7.5 0.00226227 -4911.5537930418 -3.86E-02 9 Broy./Diag. 0.40E+00 7.5 0.00145194 -4911.5455106722 8.28E-03 10 Broy./Diag. 0.40E+00 7.1 0.00128589 -4911.5461062875 -5.96E-04 11 Broy./Diag. 0.40E+00 7.1 0.00111479 -4911.5414944204 4.61E-03 12 Broy./Diag. 0.40E+00 7.1 0.00105230 -4911.5445264693 -3.03E-03 13 Broy./Diag. 0.40E+00 7.1 0.00073535 -4911.5473641821 -2.84E-03 14 Broy./Diag. 0.40E+00 7.3 0.00037601 -4911.5438480538 3.52E-03 15 Broy./Diag. 0.40E+00 6.7 0.00027868 -4911.5454739249 -1.63E-03 16 Broy./Diag. 0.40E+00 7.8 0.00020999 -4911.5452038874 2.70E-04 17 Broy./Diag. 0.40E+00 7.1 0.00034842 -4911.5460874197 -8.84E-04 18 Broy./Diag. 0.40E+00 7.1 0.00053147 -4911.5449934260 1.09E-03 19 Broy./Diag. 0.40E+00 7.1 0.00039865 -4911.5440243188 9.69E-04 20 Broy./Diag. 0.40E+00 7.3 0.00019829 -4911.5460355862 -2.01E-03 21 Broy./Diag. 0.40E+00 7.7 0.00019442 -4911.5453239321 7.12E-04 22 Broy./Diag. 0.40E+00 7.1 0.00013041 -4911.5456694155 -3.45E-04 23 Broy./Diag. 0.40E+00 6.9 0.00011900 -4911.5452582906 4.11E-04 24 Broy./Diag. 0.40E+00 6.7 0.00016981 -4911.5457525767 -4.94E-04 25 Broy./Diag. 0.40E+00 7.1 0.00015360 -4911.5460563641 -3.04E-04 26 Broy./Diag. 0.40E+00 7.1 0.00008355 -4911.5452863672 7.70E-04 27 Broy./Diag. 0.40E+00 7.1 0.00008942 -4911.5456472705 -3.61E-04 28 Broy./Diag. 0.40E+00 7.3 0.00009250 -4911.5456269599 2.03E-05 29 Broy./Diag. 0.40E+00 6.9 0.00008452 -4911.5459623293 -3.35E-04 30 Broy./Diag. 0.40E+00 7.1 0.00012640 -4911.5455975194 3.65E-04 31 Broy./Diag. 0.40E+00 7.1 0.00010476 -4911.5454454546 1.52E-04 32 Broy./Diag. 0.40E+00 7.3 0.00004302 -4911.5459832933 -5.38E-04 33 Broy./Diag. 0.40E+00 6.7 0.00004466 -4911.5458240482 1.59E-04 34 Broy./Diag. 0.40E+00 7.1 0.00004581 -4911.5458285273 -4.48E-06 35 Broy./Diag. 0.40E+00 7.1 0.00004226 -4911.5456756316 1.53E-04 36 Broy./Diag. 0.40E+00 6.9 0.00006307 -4911.5458946477 -2.19E-04 37 Broy./Diag. 0.40E+00 7.3 0.00007228 -4911.5459677503 -7.31E-05 38 Broy./Diag. 0.40E+00 6.7 0.00003491 -4911.5456257632 3.42E-04 39 Broy./Diag. 0.40E+00 7.5 0.00003276 -4911.5458186526 -1.93E-04 40 Broy./Diag. 0.40E+00 6.7 0.00002945 -4911.5458405873 -2.19E-05 41 Broy./Diag. 0.40E+00 7.2 0.00002761 -4911.5459486377 -1.08E-04 42 Broy./Diag. 0.40E+00 7.3 0.00002610 -4911.5458311909 1.17E-04 43 Broy./Diag. 0.40E+00 7.3 0.00002501 -4911.5458067656 2.44E-05 44 Broy./Diag. 0.40E+00 7.2 0.00001479 -4911.5459299725 -1.23E-04 45 Broy./Diag. 0.40E+00 6.9 0.00001808 -4911.5458593250 7.06E-05 46 Broy./Diag. 0.40E+00 7.5 0.00001511 -4911.5458594142 -8.92E-08 47 Broy./Diag. 0.40E+00 8.4 0.00002086 -4911.5458204369 3.90E-05 48 Broy./Diag. 0.40E+00 7.1 0.00002063 -4911.5459159237 -9.55E-05 49 Broy./Diag. 0.40E+00 9.4 0.00002030 -4911.5459349338 -1.90E-05 50 Broy./Diag. 0.40E+00 7.6 0.00001002 -4911.5458434151 9.15E-05 51 Broy./Diag. 0.40E+00 10.3 0.00000792 -4911.5458935784 -5.02E-05 52 Broy./Diag. 0.40E+00 8.8 0.00000588 -4911.5458976979 -4.12E-06 53 Broy./Diag. 0.40E+00 6.8 0.00001049 -4911.5459115781 -1.39E-05 54 Broy./Diag. 0.40E+00 7.5 0.00001079 -4911.5458681446 4.34E-05 55 Broy./Diag. 0.40E+00 7.1 0.00001210 -4911.5458752161 -7.07E-06 56 Broy./Diag. 0.40E+00 7.3 0.00000763 -4911.5459315076 -5.63E-05 57 Broy./Diag. 0.40E+00 8.0 0.00000717 -4911.5458954539 3.61E-05 58 Broy./Diag. 0.40E+00 7.5 0.00000414 -4911.5458966719 -1.22E-06 59 Broy./Diag. 0.40E+00 9.9 0.00000506 -4911.5458920885 4.58E-06 60 Broy./Diag. 0.40E+00 7.4 0.00000461 -4911.5459148063 -2.27E-05 61 Broy./Diag. 0.40E+00 8.7 0.00000548 -4911.5459118236 2.98E-06 62 Broy./Diag. 0.40E+00 9.4 0.00000356 -4911.5458879421 2.39E-05 63 Broy./Diag. 0.40E+00 7.1 0.00000347 -4911.5459083900 -2.04E-05 64 Broy./Diag. 0.40E+00 7.3 0.00000276 -4911.5459100623 -1.67E-06 65 Broy./Diag. 0.40E+00 7.7 0.00000393 -4911.5459129716 -2.91E-06 66 Broy./Diag. 0.40E+00 8.0 0.00000359 -4911.5458975153 1.55E-05 67 Broy./Diag. 0.40E+00 7.3 0.00000376 -4911.5459031577 -5.64E-06 68 Broy./Diag. 0.40E+00 10.2 0.00000211 -4911.5459200697 -1.69E-05 69 Broy./Diag. 0.40E+00 7.2 0.00000173 -4911.5459085602 1.15E-05 70 Broy./Diag. 0.40E+00 10.0 0.00000144 -4911.5459084455 1.15E-07 71 Broy./Diag. 0.40E+00 9.0 0.00000163 -4911.5459087137 -2.68E-07 72 Broy./Diag. 0.40E+00 7.1 0.00000205 -4911.5459160245 -7.31E-06 73 Broy./Diag. 0.40E+00 6.9 0.00000268 -4911.5459127596 3.26E-06 74 Broy./Diag. 0.40E+00 6.8 0.00000166 -4911.5459023114 1.04E-05 75 Broy./Diag. 0.40E+00 6.7 0.00000127 -4911.5459131213 -1.08E-05 76 Broy./Diag. 0.40E+00 7.3 0.00000107 -4911.5459136738 -5.52E-07 77 Broy./Diag. 0.40E+00 7.3 0.00000093 -4911.5459136418 3.20E-08 *** SCF run converged in 77 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008256237804 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.55883873072025 Hartree energy: 1781.61177511957135 Exchange-correlation energy: -779.38245124765513 Electronic entropic energy: -0.24373627315626 Fermi energy: 0.08687879252932 Total energy: -4911.54591364180669 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.545915043046989 MD| *************************************************************************** MD| Step number 1195 MD| Time [fs] 2390.000000 MD| Conserved quantity [hartree] -0.491121023280E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 585.077405 593.543649 MD| Energy drift per atom [K] 0.226979335854E+03 0.269808175576E+03 MD| Potential energy [hartree] -0.491154591504E+04 -0.491156371612E+04 MD| Kinetic energy [hartree] 0.335682240727E+00 0.374094225830E+00 MD| Temperature [K] 894.514273 996.873185 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 7.4 0.01818490 -4911.5429121901 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.02486917 -4911.5155918146 2.73E-02 3 Broy./Diag. 0.40E+00 7.3 0.03928474 -4911.5257089037 -1.01E-02 4 Broy./Diag. 0.40E+00 6.9 0.03577081 -4911.5493500367 -2.36E-02 5 Broy./Diag. 0.40E+00 7.2 0.01879854 -4911.5126272338 3.67E-02 6 Broy./Diag. 0.40E+00 7.3 0.00770676 -4911.5732462582 -6.06E-02 7 Broy./Diag. 0.40E+00 7.4 0.00410665 -4911.5297745231 4.35E-02 8 Broy./Diag. 0.40E+00 6.5 0.00192178 -4911.5566977649 -2.69E-02 9 Broy./Diag. 0.40E+00 7.1 0.00126152 -4911.5441788907 1.25E-02 10 Broy./Diag. 0.40E+00 7.1 0.00100481 -4911.5437018689 4.77E-04 11 Broy./Diag. 0.40E+00 7.2 0.00103140 -4911.5445431840 -8.41E-04 12 Broy./Diag. 0.40E+00 7.1 0.00060713 -4911.5432791219 1.26E-03 13 Broy./Diag. 0.40E+00 7.1 0.00032911 -4911.5457672996 -2.49E-03 14 Broy./Diag. 0.40E+00 7.3 0.00028718 -4911.5433204742 2.45E-03 15 Broy./Diag. 0.40E+00 7.1 0.00023078 -4911.5450077693 -1.69E-03 16 Broy./Diag. 0.40E+00 7.1 0.00024204 -4911.5445910784 4.17E-04 17 Broy./Diag. 0.40E+00 7.1 0.00044067 -4911.5443799001 2.11E-04 18 Broy./Diag. 0.40E+00 7.5 0.00037965 -4911.5449127482 -5.33E-04 19 Broy./Diag. 0.40E+00 7.5 0.00018173 -4911.5438258826 1.09E-03 20 Broy./Diag. 0.40E+00 7.3 0.00013845 -4911.5450727671 -1.25E-03 21 Broy./Diag. 0.40E+00 7.1 0.00011388 -4911.5443032588 7.70E-04 22 Broy./Diag. 0.40E+00 7.2 0.00008348 -4911.5446404461 -3.37E-04 23 Broy./Diag. 0.40E+00 6.5 0.00010386 -4911.5447148920 -7.44E-05 24 Broy./Diag. 0.40E+00 7.1 0.00010648 -4911.5446371801 7.77E-05 25 Broy./Diag. 0.40E+00 6.9 0.00007615 -4911.5449166089 -2.79E-04 26 Broy./Diag. 0.40E+00 7.1 0.00004640 -4911.5443986286 5.18E-04 27 Broy./Diag. 0.40E+00 7.3 0.00006051 -4911.5448104749 -4.12E-04 28 Broy./Diag. 0.40E+00 7.3 0.00008402 -4911.5446860064 1.24E-04 29 Broy./Diag. 0.40E+00 6.9 0.00009136 -4911.5447017300 -1.57E-05 30 Broy./Diag. 0.40E+00 6.7 0.00007807 -4911.5447793169 -7.76E-05 31 Broy./Diag. 0.40E+00 7.2 0.00003537 -4911.5445929358 1.86E-04 32 Broy./Diag. 0.40E+00 7.1 0.00002481 -4911.5448855933 -2.93E-04 33 Broy./Diag. 0.40E+00 7.5 0.00002334 -4911.5447406335 1.45E-04 34 Broy./Diag. 0.40E+00 7.3 0.00002622 -4911.5447593540 -1.87E-05 35 Broy./Diag. 0.40E+00 7.4 0.00003199 -4911.5447762060 -1.69E-05 36 Broy./Diag. 0.40E+00 6.7 0.00004250 -4911.5447814999 -5.29E-06 37 Broy./Diag. 0.40E+00 7.5 0.00002765 -4911.5448813687 -9.99E-05 38 Broy./Diag. 0.40E+00 7.3 0.00002505 -4911.5446819174 1.99E-04 39 Broy./Diag. 0.40E+00 7.3 0.00001654 -4911.5448129142 -1.31E-04 40 Broy./Diag. 0.40E+00 6.9 0.00001692 -4911.5448210657 -8.15E-06 41 Broy./Diag. 0.40E+00 6.9 0.00001450 -4911.5448081819 1.29E-05 42 Broy./Diag. 0.40E+00 7.5 0.00001530 -4911.5448058282 2.35E-06 43 Broy./Diag. 0.40E+00 6.9 0.00000956 -4911.5447782763 2.76E-05 44 Broy./Diag. 0.40E+00 7.5 0.00001319 -4911.5448452382 -6.70E-05 45 Broy./Diag. 0.40E+00 7.3 0.00000974 -4911.5447842065 6.10E-05 46 Broy./Diag. 0.40E+00 7.3 0.00001128 -4911.5447921264 -7.92E-06 47 Broy./Diag. 0.40E+00 7.1 0.00001193 -4911.5448136876 -2.16E-05 48 Broy./Diag. 0.40E+00 7.1 0.00001392 -4911.5448218927 -8.21E-06 49 Broy./Diag. 0.40E+00 7.1 0.00000748 -4911.5448471502 -2.53E-05 50 Broy./Diag. 0.40E+00 7.3 0.00000557 -4911.5447979834 4.92E-05 51 Broy./Diag. 0.40E+00 7.7 0.00000283 -4911.5448257415 -2.78E-05 52 Broy./Diag. 0.40E+00 7.3 0.00000408 -4911.5448259462 -2.05E-07 53 Broy./Diag. 0.40E+00 6.6 0.00000549 -4911.5448164342 9.51E-06 54 Broy./Diag. 0.40E+00 7.3 0.00000734 -4911.5448160878 3.46E-07 55 Broy./Diag. 0.40E+00 6.7 0.00000518 -4911.5448114806 4.61E-06 56 Broy./Diag. 0.40E+00 7.3 0.00000498 -4911.5448444655 -3.30E-05 57 Broy./Diag. 0.40E+00 7.3 0.00000312 -4911.5448196829 2.48E-05 58 Broy./Diag. 0.40E+00 7.4 0.00000228 -4911.5448207524 -1.07E-06 59 Broy./Diag. 0.40E+00 7.1 0.00000245 -4911.5448280465 -7.29E-06 60 Broy./Diag. 0.40E+00 7.1 0.00000295 -4911.5448284966 -4.50E-07 61 Broy./Diag. 0.40E+00 7.1 0.00000240 -4911.5448301631 -1.67E-06 62 Broy./Diag. 0.40E+00 6.9 0.00000185 -4911.5448170579 1.31E-05 63 Broy./Diag. 0.40E+00 7.1 0.00000189 -4911.5448309696 -1.39E-05 64 Broy./Diag. 0.40E+00 7.0 0.00000202 -4911.5448305839 3.86E-07 65 Broy./Diag. 0.40E+00 7.1 0.00000231 -4911.5448249005 5.68E-06 66 Broy./Diag. 0.40E+00 7.9 0.00000227 -4911.5448260712 -1.17E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000161 -4911.5448258084 2.63E-07 68 Broy./Diag. 0.40E+00 6.7 0.00000090 -4911.5448343486 -8.54E-06 *** SCF run converged in 68 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008254412478 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.54830123830834 Hartree energy: 1781.61762398928454 Exchange-correlation energy: -779.37664580615092 Electronic entropic energy: -0.24377377163707 Fermi energy: 0.08685477741222 Total energy: -4911.54483434857048 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.544830865273980 MD| *************************************************************************** MD| Step number 1196 MD| Time [fs] 2392.000000 MD| Conserved quantity [hartree] -0.491120770445E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 495.840284 593.461957 MD| Energy drift per atom [K] 0.232231890828E+03 0.269776757278E+03 MD| Potential energy [hartree] -0.491154483087E+04 -0.491156370033E+04 MD| Kinetic energy [hartree] 0.337126411450E+00 0.374063316286E+00 MD| Temperature [K] 898.362649 996.790819 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.01508017 -4911.5423237777 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.05024667 -4911.5473523641 -5.03E-03 3 Broy./Diag. 0.40E+00 6.9 0.07678167 -4911.3980103597 1.49E-01 4 Broy./Diag. 0.40E+00 7.3 0.04714075 -4911.6506646773 -2.53E-01 5 Broy./Diag. 0.40E+00 7.1 0.01301634 -4911.5254116428 1.25E-01 6 Broy./Diag. 0.40E+00 7.2 0.00521525 -4911.5464801431 -2.11E-02 7 Broy./Diag. 0.40E+00 7.8 0.00302581 -4911.5360807055 1.04E-02 8 Broy./Diag. 0.40E+00 6.9 0.00195486 -4911.5521708603 -1.61E-02 9 Broy./Diag. 0.40E+00 7.5 0.00132750 -4911.5450544554 7.12E-03 10 Broy./Diag. 0.40E+00 7.7 0.00142933 -4911.5373955498 7.66E-03 11 Broy./Diag. 0.40E+00 6.9 0.00104793 -4911.5449106424 -7.52E-03 12 Broy./Diag. 0.40E+00 6.5 0.00048958 -4911.5437765731 1.13E-03 13 Broy./Diag. 0.40E+00 6.7 0.00022738 -4911.5438631424 -8.66E-05 14 Broy./Diag. 0.40E+00 7.1 0.00021209 -4911.5429482409 9.15E-04 15 Broy./Diag. 0.40E+00 7.5 0.00018348 -4911.5440837603 -1.14E-03 16 Broy./Diag. 0.40E+00 7.8 0.00028283 -4911.5442572231 -1.73E-04 17 Broy./Diag. 0.40E+00 7.1 0.00039953 -4911.5426192274 1.64E-03 18 Broy./Diag. 0.40E+00 7.5 0.00021058 -4911.5434398288 -8.21E-04 19 Broy./Diag. 0.40E+00 7.0 0.00014693 -4911.5438240832 -3.84E-04 20 Broy./Diag. 0.40E+00 6.8 0.00010127 -4911.5440970836 -2.73E-04 21 Broy./Diag. 0.40E+00 7.5 0.00011419 -4911.5434673828 6.30E-04 22 Broy./Diag. 0.40E+00 6.9 0.00007715 -4911.5436458869 -1.79E-04 23 Broy./Diag. 0.40E+00 7.3 0.00010405 -4911.5441674922 -5.22E-04 24 Broy./Diag. 0.40E+00 6.9 0.00006424 -4911.5438900447 2.77E-04 25 Broy./Diag. 0.40E+00 7.3 0.00006197 -4911.5437857442 1.04E-04 26 Broy./Diag. 0.40E+00 7.1 0.00003770 -4911.5437132290 7.25E-05 27 Broy./Diag. 0.40E+00 7.3 0.00006246 -4911.5440404871 -3.27E-04 28 Broy./Diag. 0.40E+00 7.1 0.00006550 -4911.5438992672 1.41E-04 29 Broy./Diag. 0.40E+00 7.3 0.00008895 -4911.5435517146 3.48E-04 30 Broy./Diag. 0.40E+00 7.5 0.00005331 -4911.5438862915 -3.35E-04 31 Broy./Diag. 0.40E+00 7.1 0.00003480 -4911.5439710311 -8.47E-05 32 Broy./Diag. 0.40E+00 7.4 0.00001989 -4911.5439959655 -2.49E-05 33 Broy./Diag. 0.40E+00 7.5 0.00001735 -4911.5438724163 1.24E-04 34 Broy./Diag. 0.40E+00 6.9 0.00001731 -4911.5439209109 -4.85E-05 35 Broy./Diag. 0.40E+00 7.3 0.00002938 -4911.5440028874 -8.20E-05 36 Broy./Diag. 0.40E+00 6.9 0.00002931 -4911.5438845037 1.18E-04 37 Broy./Diag. 0.40E+00 6.9 0.00002269 -4911.5438718181 1.27E-05 38 Broy./Diag. 0.40E+00 7.1 0.00001652 -4911.5438913299 -1.95E-05 39 Broy./Diag. 0.40E+00 7.1 0.00001107 -4911.5439825860 -9.13E-05 40 Broy./Diag. 0.40E+00 7.5 0.00001216 -4911.5439482794 3.43E-05 41 Broy./Diag. 0.40E+00 6.7 0.00001380 -4911.5438978249 5.05E-05 42 Broy./Diag. 0.40E+00 6.9 0.00001117 -4911.5439587742 -6.09E-05 43 Broy./Diag. 0.40E+00 6.8 0.00000689 -4911.5439558413 2.93E-06 44 Broy./Diag. 0.40E+00 7.1 0.00000794 -4911.5439482241 7.62E-06 45 Broy./Diag. 0.40E+00 7.1 0.00000783 -4911.5439118627 3.64E-05 46 Broy./Diag. 0.40E+00 7.3 0.00000765 -4911.5439494452 -3.76E-05 47 Broy./Diag. 0.40E+00 6.9 0.00001125 -4911.5439777780 -2.83E-05 48 Broy./Diag. 0.40E+00 6.7 0.00001063 -4911.5439269356 5.08E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000487 -4911.5439402239 -1.33E-05 50 Broy./Diag. 0.40E+00 7.3 0.00000295 -4911.5439493424 -9.12E-06 51 Broy./Diag. 0.40E+00 6.8 0.00000297 -4911.5439614279 -1.21E-05 52 Broy./Diag. 0.40E+00 7.1 0.00000255 -4911.5439499306 1.15E-05 53 Broy./Diag. 0.40E+00 7.3 0.00000430 -4911.5439435195 6.41E-06 54 Broy./Diag. 0.40E+00 7.2 0.00000519 -4911.5439660284 -2.25E-05 55 Broy./Diag. 0.40E+00 7.5 0.00000308 -4911.5439569047 9.12E-06 56 Broy./Diag. 0.40E+00 7.3 0.00000250 -4911.5439514566 5.45E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000275 -4911.5439466970 4.76E-06 58 Broy./Diag. 0.40E+00 6.5 0.00000139 -4911.5439582692 -1.16E-05 59 Broy./Diag. 0.40E+00 7.1 0.00000199 -4911.5439611771 -2.91E-06 60 Broy./Diag. 0.40E+00 7.1 0.00000227 -4911.5439510163 1.02E-05 61 Broy./Diag. 0.40E+00 7.1 0.00000125 -4911.5439566152 -5.60E-06 62 Broy./Diag. 0.40E+00 6.8 0.00000122 -4911.5439591924 -2.58E-06 63 Broy./Diag. 0.40E+00 7.1 0.00000163 -4911.5439599396 -7.47E-07 64 Broy./Diag. 0.40E+00 7.1 0.00000108 -4911.5439533875 6.55E-06 65 Broy./Diag. 0.40E+00 7.4 0.00000151 -4911.5439545844 -1.20E-06 66 Broy./Diag. 0.40E+00 7.1 0.00000179 -4911.5439630196 -8.44E-06 67 Broy./Diag. 0.40E+00 7.0 0.00000094 -4911.5439582705 4.75E-06 *** SCF run converged in 67 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008252932004 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.53662714972916 Hartree energy: 1781.62428040659324 Exchange-correlation energy: -779.37075163533370 Electronic entropic energy: -0.24377420865614 Fermi energy: 0.08682890686761 Total energy: -4911.54395827054032 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.543960083933598 MD| *************************************************************************** MD| Step number 1197 MD| Time [fs] 2394.000000 MD| Conserved quantity [hartree] -0.491120954992E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 486.249914 593.372390 MD| Energy drift per atom [K] 0.228398005170E+03 0.269742188563E+03 MD| Potential energy [hartree] -0.491154396008E+04 -0.491156368384E+04 MD| Kinetic energy [hartree] 0.334410166506E+00 0.374030189177E+00 MD| Temperature [K] 891.124494 996.702543 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.01438341 -4911.5420373443 -4.91E+03 2 Broy./Diag. 0.40E+00 7.7 0.06354431 -4911.5181624356 2.39E-02 3 Broy./Diag. 0.40E+00 6.9 0.08636939 -4911.4488719302 6.93E-02 4 Broy./Diag. 0.40E+00 7.1 0.04620662 -4911.6265850162 -1.78E-01 5 Broy./Diag. 0.40E+00 7.1 0.01527680 -4911.4908155168 1.36E-01 6 Broy./Diag. 0.40E+00 7.5 0.00696485 -4911.5621560861 -7.13E-02 7 Broy./Diag. 0.40E+00 7.1 0.00268148 -4911.5439218606 1.82E-02 8 Broy./Diag. 0.40E+00 7.0 0.00213825 -4911.5373006303 6.62E-03 9 Broy./Diag. 0.40E+00 7.3 0.00144334 -4911.5439474935 -6.65E-03 10 Broy./Diag. 0.40E+00 7.1 0.00108667 -4911.5400636307 3.88E-03 11 Broy./Diag. 0.40E+00 7.3 0.00086578 -4911.5443343996 -4.27E-03 12 Broy./Diag. 0.40E+00 7.1 0.00048610 -4911.5418646143 2.47E-03 13 Broy./Diag. 0.40E+00 7.2 0.00034967 -4911.5433957215 -1.53E-03 14 Broy./Diag. 0.40E+00 7.3 0.00018566 -4911.5428984109 4.97E-04 15 Broy./Diag. 0.40E+00 7.3 0.00025530 -4911.5428815641 1.68E-05 16 Broy./Diag. 0.40E+00 7.6 0.00022046 -4911.5434641522 -5.83E-04 17 Broy./Diag. 0.40E+00 7.3 0.00030284 -4911.5423712691 1.09E-03 18 Broy./Diag. 0.40E+00 7.1 0.00015933 -4911.5433944529 -1.02E-03 19 Broy./Diag. 0.40E+00 7.2 0.00016745 -4911.5431171648 2.77E-04 20 Broy./Diag. 0.40E+00 7.3 0.00008052 -4911.5433682185 -2.51E-04 21 Broy./Diag. 0.40E+00 7.1 0.00009035 -4911.5432697455 9.85E-05 22 Broy./Diag. 0.40E+00 7.6 0.00008858 -4911.5432275934 4.22E-05 23 Broy./Diag. 0.40E+00 7.9 0.00011526 -4911.5436842635 -4.57E-04 24 Broy./Diag. 0.40E+00 7.3 0.00006945 -4911.5432933850 3.91E-04 25 Broy./Diag. 0.40E+00 7.1 0.00006771 -4911.5434065110 -1.13E-04 26 Broy./Diag. 0.40E+00 7.7 0.00005443 -4911.5433026165 1.04E-04 27 Broy./Diag. 0.40E+00 7.3 0.00004599 -4911.5434853827 -1.83E-04 28 Broy./Diag. 0.40E+00 7.1 0.00005370 -4911.5434904839 -5.10E-06 29 Broy./Diag. 0.40E+00 7.1 0.00006388 -4911.5432725846 2.18E-04 30 Broy./Diag. 0.40E+00 7.1 0.00004504 -4911.5435269656 -2.54E-04 31 Broy./Diag. 0.40E+00 8.4 0.00003519 -4911.5434924833 3.45E-05 32 Broy./Diag. 0.40E+00 7.5 0.00003514 -4911.5435740822 -8.16E-05 33 Broy./Diag. 0.40E+00 7.6 0.00002129 -4911.5434646001 1.09E-04 34 Broy./Diag. 0.40E+00 7.3 0.00002620 -4911.5434767426 -1.21E-05 35 Broy./Diag. 0.40E+00 7.0 0.00003585 -4911.5436052534 -1.29E-04 36 Broy./Diag. 0.40E+00 7.3 0.00003284 -4911.5434618352 1.43E-04 37 Broy./Diag. 0.40E+00 7.1 0.00001687 -4911.5435062269 -4.44E-05 38 Broy./Diag. 0.40E+00 7.1 0.00002354 -4911.5434919182 1.43E-05 39 Broy./Diag. 0.40E+00 6.7 0.00001165 -4911.5435755824 -8.37E-05 40 Broy./Diag. 0.40E+00 7.1 0.00001523 -4911.5435770371 -1.45E-06 41 Broy./Diag. 0.40E+00 7.3 0.00001649 -4911.5435047244 7.23E-05 42 Broy./Diag. 0.40E+00 6.8 0.00001713 -4911.5435823423 -7.76E-05 43 Broy./Diag. 0.40E+00 7.1 0.00000876 -4911.5435628842 1.95E-05 44 Broy./Diag. 0.40E+00 7.1 0.00001270 -4911.5435813365 -1.85E-05 45 Broy./Diag. 0.40E+00 7.3 0.00000620 -4911.5435365448 4.48E-05 46 Broy./Diag. 0.40E+00 6.6 0.00000862 -4911.5435509207 -1.44E-05 47 Broy./Diag. 0.40E+00 7.0 0.00000987 -4911.5436016020 -5.07E-05 48 Broy./Diag. 0.40E+00 8.2 0.00001133 -4911.5435564859 4.51E-05 49 Broy./Diag. 0.40E+00 7.3 0.00000566 -4911.5435739142 -1.74E-05 50 Broy./Diag. 0.40E+00 7.1 0.00000671 -4911.5435667327 7.18E-06 51 Broy./Diag. 0.40E+00 7.5 0.00000396 -4911.5435934734 -2.67E-05 52 Broy./Diag. 0.40E+00 7.5 0.00000465 -4911.5435869572 6.52E-06 53 Broy./Diag. 0.40E+00 6.9 0.00000474 -4911.5435583592 2.86E-05 54 Broy./Diag. 0.40E+00 6.9 0.00000643 -4911.5435906648 -3.23E-05 55 Broy./Diag. 0.40E+00 7.1 0.00000372 -4911.5435829521 7.71E-06 56 Broy./Diag. 0.40E+00 7.1 0.00000423 -4911.5435905624 -7.61E-06 57 Broy./Diag. 0.40E+00 7.7 0.00000287 -4911.5435768275 1.37E-05 58 Broy./Diag. 0.40E+00 7.1 0.00000227 -4911.5435831412 -6.31E-06 59 Broy./Diag. 0.40E+00 7.1 0.00000255 -4911.5435998765 -1.67E-05 60 Broy./Diag. 0.40E+00 6.9 0.00000338 -4911.5435829212 1.70E-05 61 Broy./Diag. 0.40E+00 7.1 0.00000198 -4911.5435893321 -6.41E-06 62 Broy./Diag. 0.40E+00 7.2 0.00000226 -4911.5435861622 3.17E-06 63 Broy./Diag. 0.40E+00 6.9 0.00000185 -4911.5435957235 -9.56E-06 64 Broy./Diag. 0.40E+00 7.3 0.00000158 -4911.5435920661 3.66E-06 65 Broy./Diag. 0.40E+00 6.9 0.00000159 -4911.5435827433 9.32E-06 66 Broy./Diag. 0.40E+00 7.1 0.00000212 -4911.5435961599 -1.34E-05 67 Broy./Diag. 0.40E+00 7.3 0.00000129 -4911.5435926639 3.50E-06 68 Broy./Diag. 0.40E+00 7.5 0.00000125 -4911.5435951537 -2.49E-06 69 Broy./Diag. 0.40E+00 7.3 0.00000111 -4911.5435907505 4.40E-06 70 Broy./Diag. 0.40E+00 7.2 0.00000089 -4911.5435933833 -2.63E-06 *** SCF run converged in 70 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008250539822 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.51801907927802 Hartree energy: 1781.63557620027268 Exchange-correlation energy: -779.36311736703465 Electronic entropic energy: -0.24373130751141 Fermi energy: 0.08678974682129 Total energy: -4911.54359338330778 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.543597638864412 MD| *************************************************************************** MD| Step number 1198 MD| Time [fs] 2396.000000 MD| Conserved quantity [hartree] -0.491120071030E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 514.888544 593.306878 MD| Energy drift per atom [K] 0.246761990312E+03 0.269723006428E+03 MD| Potential energy [hartree] -0.491154359764E+04 -0.491156366707E+04 MD| Kinetic energy [hartree] 0.342887334622E+00 0.374004193472E+00 MD| Temperature [K] 913.714155 996.633270 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.01998939 -4911.5425410719 -4.91E+03 2 Broy./Diag. 0.40E+00 7.5 0.08741176 -4911.5173432514 2.52E-02 3 Broy./Diag. 0.40E+00 7.3 0.09946412 -4911.4100522574 1.07E-01 4 Broy./Diag. 0.40E+00 7.0 0.04181708 -4911.6192216785 -2.09E-01 5 Broy./Diag. 0.40E+00 7.7 0.01690362 -4911.4816158563 1.38E-01 6 Broy./Diag. 0.40E+00 7.5 0.00645450 -4911.5621194744 -8.05E-02 7 Broy./Diag. 0.40E+00 8.0 0.00337509 -4911.5442088980 1.79E-02 8 Broy./Diag. 0.40E+00 7.3 0.00252658 -4911.5367751186 7.43E-03 9 Broy./Diag. 0.40E+00 9.5 0.00122282 -4911.5456103650 -8.84E-03 10 Broy./Diag. 0.40E+00 7.7 0.00150263 -4911.5380247767 7.59E-03 11 Broy./Diag. 0.40E+00 7.5 0.00099238 -4911.5441191734 -6.09E-03 12 Broy./Diag. 0.40E+00 10.7 0.00060132 -4911.5419101980 2.21E-03 13 Broy./Diag. 0.40E+00 7.7 0.00031644 -4911.5440969678 -2.19E-03 14 Broy./Diag. 0.40E+00 7.1 0.00025640 -4911.5433290597 7.68E-04 15 Broy./Diag. 0.40E+00 7.3 0.00022560 -4911.5426744709 6.55E-04 16 Broy./Diag. 0.40E+00 7.1 0.00028114 -4911.5439715541 -1.30E-03 17 Broy./Diag. 0.40E+00 7.7 0.00034983 -4911.5426585034 1.31E-03 18 Broy./Diag. 0.40E+00 7.9 0.00015630 -4911.5437327723 -1.07E-03 19 Broy./Diag. 0.40E+00 7.5 0.00017198 -4911.5433731170 3.60E-04 20 Broy./Diag. 0.40E+00 10.0 0.00008640 -4911.5439130836 -5.40E-04 21 Broy./Diag. 0.40E+00 7.6 0.00008916 -4911.5440169125 -1.04E-04 22 Broy./Diag. 0.40E+00 10.3 0.00006440 -4911.5435841814 4.33E-04 23 Broy./Diag. 0.40E+00 8.1 0.00010394 -4911.5440809540 -4.97E-04 24 Broy./Diag. 0.40E+00 7.3 0.00005891 -4911.5437979955 2.83E-04 25 Broy./Diag. 0.40E+00 7.5 0.00007242 -4911.5439643733 -1.66E-04 26 Broy./Diag. 0.40E+00 8.8 0.00005206 -4911.5437341384 2.30E-04 27 Broy./Diag. 0.40E+00 7.1 0.00004827 -4911.5439152509 -1.81E-04 28 Broy./Diag. 0.40E+00 9.8 0.00004323 -4911.5441369659 -2.22E-04 29 Broy./Diag. 0.40E+00 7.8 0.00006721 -4911.5438345569 3.02E-04 30 Broy./Diag. 0.40E+00 7.7 0.00003739 -4911.5440457217 -2.11E-04 31 Broy./Diag. 0.40E+00 11.1 0.00002759 -4911.5439968156 4.89E-05 32 Broy./Diag. 0.40E+00 7.5 0.00002588 -4911.5441153583 -1.19E-04 33 Broy./Diag. 0.40E+00 7.2 0.00002259 -4911.5440411524 7.42E-05 34 Broy./Diag. 0.40E+00 7.3 0.00002158 -4911.5439543736 8.68E-05 35 Broy./Diag. 0.40E+00 7.2 0.00003915 -4911.5441517875 -1.97E-04 36 Broy./Diag. 0.40E+00 7.1 0.00003333 -4911.5440282269 1.24E-04 37 Broy./Diag. 0.40E+00 7.3 0.00001653 -4911.5440880563 -5.98E-05 38 Broy./Diag. 0.40E+00 7.3 0.00002077 -4911.5440366829 5.14E-05 39 Broy./Diag. 0.40E+00 7.7 0.00001018 -4911.5441038434 -6.72E-05 40 Broy./Diag. 0.40E+00 7.6 0.00000877 -4911.5441429574 -3.91E-05 41 Broy./Diag. 0.40E+00 6.9 0.00001486 -4911.5440653384 7.76E-05 42 Broy./Diag. 0.40E+00 6.9 0.00001507 -4911.5441290564 -6.37E-05 43 Broy./Diag. 0.40E+00 7.3 0.00000609 -4911.5441110978 1.80E-05 44 Broy./Diag. 0.40E+00 7.1 0.00001331 -4911.5441449059 -3.38E-05 45 Broy./Diag. 0.40E+00 7.5 0.00000871 -4911.5441017538 4.32E-05 46 Broy./Diag. 0.40E+00 6.9 0.00000637 -4911.5440966207 5.13E-06 47 Broy./Diag. 0.40E+00 7.1 0.00000951 -4911.5441591118 -6.25E-05 48 Broy./Diag. 0.40E+00 7.5 0.00000946 -4911.5441220504 3.71E-05 49 Broy./Diag. 0.40E+00 7.0 0.00000340 -4911.5441378637 -1.58E-05 50 Broy./Diag. 0.40E+00 7.1 0.00000545 -4911.5441296587 8.21E-06 51 Broy./Diag. 0.40E+00 6.9 0.00000460 -4911.5441506681 -2.10E-05 52 Broy./Diag. 0.40E+00 7.3 0.00000428 -4911.5441500478 6.20E-07 53 Broy./Diag. 0.40E+00 6.9 0.00000577 -4911.5441161461 3.39E-05 54 Broy./Diag. 0.40E+00 7.6 0.00000686 -4911.5441548056 -3.87E-05 55 Broy./Diag. 0.40E+00 7.3 0.00000336 -4911.5441457119 9.09E-06 56 Broy./Diag. 0.40E+00 7.5 0.00000377 -4911.5441548647 -9.15E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000320 -4911.5441434318 1.14E-05 58 Broy./Diag. 0.40E+00 7.3 0.00000147 -4911.5441468316 -3.40E-06 59 Broy./Diag. 0.40E+00 7.3 0.00000234 -4911.5441601592 -1.33E-05 60 Broy./Diag. 0.40E+00 7.1 0.00000321 -4911.5441459733 1.42E-05 61 Broy./Diag. 0.40E+00 7.1 0.00000205 -4911.5441529197 -6.95E-06 62 Broy./Diag. 0.40E+00 7.7 0.00000218 -4911.5441501492 2.77E-06 63 Broy./Diag. 0.40E+00 7.3 0.00000254 -4911.5441605532 -1.04E-05 64 Broy./Diag. 0.40E+00 7.1 0.00000132 -4911.5441571952 3.36E-06 65 Broy./Diag. 0.40E+00 6.9 0.00000148 -4911.5441480723 9.12E-06 66 Broy./Diag. 0.40E+00 7.1 0.00000175 -4911.5441603041 -1.22E-05 67 Broy./Diag. 0.40E+00 7.1 0.00000106 -4911.5441574701 2.83E-06 68 Broy./Diag. 0.40E+00 7.1 0.00000091 -4911.5441593512 -1.88E-06 *** SCF run converged in 68 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008247095288 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.49305543131959 Hartree energy: 1781.65112677955563 Exchange-correlation energy: -779.35432585442072 Electronic entropic energy: -0.24367564462680 Fermi energy: 0.08673654506076 Total energy: -4911.54415935118141 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.544163579296765 MD| *************************************************************************** MD| Step number 1199 MD| Time [fs] 2398.000000 MD| Conserved quantity [hartree] -0.491120568374E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 524.996692 593.249905 MD| Energy drift per atom [K] 0.236429858108E+03 0.269695238998E+03 MD| Potential energy [hartree] -0.491154416358E+04 -0.491156365080E+04 MD| Kinetic energy [hartree] 0.338479841927E+00 0.373974565155E+00 MD| Temperature [K] 901.969223 996.554318 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.02923859 -4911.5434177344 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.13571820 -4911.5390604301 4.36E-03 3 Broy./Diag. 0.40E+00 7.1 0.12658850 -4911.3102866231 2.29E-01 4 Broy./Diag. 0.40E+00 6.7 0.02865787 -4911.6103239638 -3.00E-01 5 Broy./Diag. 0.40E+00 7.1 0.01523505 -4911.4889575773 1.21E-01 6 Broy./Diag. 0.40E+00 7.5 0.00806468 -4911.5701666722 -8.12E-02 7 Broy./Diag. 0.40E+00 7.4 0.00330149 -4911.5422216497 2.79E-02 8 Broy./Diag. 0.40E+00 7.3 0.00203140 -4911.5432544695 -1.03E-03 9 Broy./Diag. 0.40E+00 7.1 0.00104653 -4911.5471107296 -3.86E-03 10 Broy./Diag. 0.40E+00 6.9 0.00149930 -4911.5380001860 9.11E-03 11 Broy./Diag. 0.40E+00 7.3 0.00099928 -4911.5459224868 -7.92E-03 12 Broy./Diag. 0.40E+00 7.3 0.00063219 -4911.5427500072 3.17E-03 13 Broy./Diag. 0.40E+00 7.1 0.00033681 -4911.5452274075 -2.48E-03 14 Broy./Diag. 0.40E+00 7.1 0.00019818 -4911.5443808438 8.47E-04 15 Broy./Diag. 0.40E+00 7.5 0.00015055 -4911.5441108480 2.70E-04 16 Broy./Diag. 0.40E+00 7.3 0.00025262 -4911.5451329411 -1.02E-03 17 Broy./Diag. 0.40E+00 7.1 0.00031185 -4911.5436116000 1.52E-03 18 Broy./Diag. 0.40E+00 7.1 0.00019397 -4911.5447815002 -1.17E-03 19 Broy./Diag. 0.40E+00 7.7 0.00017780 -4911.5442671833 5.14E-04 20 Broy./Diag. 0.40E+00 7.5 0.00007567 -4911.5449094385 -6.42E-04 21 Broy./Diag. 0.40E+00 6.9 0.00006990 -4911.5449393652 -2.99E-05 22 Broy./Diag. 0.40E+00 7.3 0.00006129 -4911.5445996683 3.40E-04 23 Broy./Diag. 0.40E+00 7.0 0.00009244 -4911.5451075569 -5.08E-04 24 Broy./Diag. 0.40E+00 6.9 0.00004354 -4911.5447769828 3.31E-04 25 Broy./Diag. 0.40E+00 7.0 0.00007743 -4911.5449663859 -1.89E-04 26 Broy./Diag. 0.40E+00 6.9 0.00005323 -4911.5447147731 2.52E-04 27 Broy./Diag. 0.40E+00 7.0 0.00004252 -4911.5449206414 -2.06E-04 28 Broy./Diag. 0.40E+00 6.9 0.00004455 -4911.5451058985 -1.85E-04 29 Broy./Diag. 0.40E+00 7.4 0.00007368 -4911.5447360549 3.70E-04 30 Broy./Diag. 0.40E+00 7.1 0.00002954 -4911.5450401117 -3.04E-04 31 Broy./Diag. 0.40E+00 7.1 0.00003001 -4911.5449775583 6.26E-05 32 Broy./Diag. 0.40E+00 7.3 0.00002188 -4911.5450830811 -1.06E-04 33 Broy./Diag. 0.40E+00 6.9 0.00001891 -4911.5450211158 6.20E-05 34 Broy./Diag. 0.40E+00 7.3 0.00001680 -4911.5449494811 7.16E-05 35 Broy./Diag. 0.40E+00 7.1 0.00003945 -4911.5451437323 -1.94E-04 36 Broy./Diag. 0.40E+00 7.1 0.00002855 -4911.5449807488 1.63E-04 37 Broy./Diag. 0.40E+00 7.0 0.00002197 -4911.5450557263 -7.50E-05 38 Broy./Diag. 0.40E+00 6.9 0.00001891 -4911.5450107002 4.50E-05 39 Broy./Diag. 0.40E+00 7.2 0.00000902 -4911.5450798079 -6.91E-05 40 Broy./Diag. 0.40E+00 6.9 0.00000647 -4911.5451091097 -2.93E-05 41 Broy./Diag. 0.40E+00 6.9 0.00001234 -4911.5450448222 6.43E-05 42 Broy./Diag. 0.40E+00 7.3 0.00001080 -4911.5451089754 -6.42E-05 43 Broy./Diag. 0.40E+00 6.9 0.00000700 -4911.5450881772 2.08E-05 44 Broy./Diag. 0.40E+00 7.3 0.00001125 -4911.5451108260 -2.26E-05 45 Broy./Diag. 0.40E+00 7.3 0.00000735 -4911.5450731894 3.76E-05 46 Broy./Diag. 0.40E+00 8.1 0.00000680 -4911.5450769307 -3.74E-06 47 Broy./Diag. 0.40E+00 6.8 0.00000984 -4911.5451326529 -5.57E-05 48 Broy./Diag. 0.40E+00 6.9 0.00000838 -4911.5450865429 4.61E-05 49 Broy./Diag. 0.40E+00 6.9 0.00000361 -4911.5451071775 -2.06E-05 50 Broy./Diag. 0.40E+00 7.3 0.00000377 -4911.5451059134 1.26E-06 51 Broy./Diag. 0.40E+00 6.7 0.00000300 -4911.5451192278 -1.33E-05 52 Broy./Diag. 0.40E+00 7.1 0.00000368 -4911.5451166330 2.59E-06 53 Broy./Diag. 0.40E+00 6.7 0.00000516 -4911.5450917519 2.49E-05 54 Broy./Diag. 0.40E+00 7.7 0.00000570 -4911.5451305105 -3.88E-05 55 Broy./Diag. 0.40E+00 7.5 0.00000321 -4911.5451181885 1.23E-05 56 Broy./Diag. 0.40E+00 6.9 0.00000313 -4911.5451206489 -2.46E-06 57 Broy./Diag. 0.40E+00 7.5 0.00000236 -4911.5451132621 7.39E-06 58 Broy./Diag. 0.40E+00 7.3 0.00000131 -4911.5451191614 -5.90E-06 59 Broy./Diag. 0.40E+00 7.3 0.00000193 -4911.5451273258 -8.16E-06 60 Broy./Diag. 0.40E+00 7.1 0.00000230 -4911.5451153547 1.20E-05 61 Broy./Diag. 0.40E+00 7.1 0.00000126 -4911.5451225315 -7.18E-06 62 Broy./Diag. 0.40E+00 7.3 0.00000143 -4911.5451236823 -1.15E-06 63 Broy./Diag. 0.40E+00 7.0 0.00000186 -4911.5451285465 -4.86E-06 64 Broy./Diag. 0.40E+00 6.7 0.00000135 -4911.5451238347 4.71E-06 65 Broy./Diag. 0.40E+00 7.1 0.00000145 -4911.5451189240 4.91E-06 66 Broy./Diag. 0.40E+00 7.3 0.00000151 -4911.5451304543 -1.15E-05 67 Broy./Diag. 0.40E+00 7.4 0.00000066 -4911.5451265976 3.86E-06 *** SCF run converged in 67 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008243496096 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.46625263398164 Hartree energy: 1781.66822108269616 Exchange-correlation energy: -779.34566394136118 Electronic entropic energy: -0.24359630445423 Fermi energy: 0.08667857891995 Total energy: -4911.54512659756710 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.545131325096918 MD| *************************************************************************** MD| Step number 1200 MD| Time [fs] 2400.000000 MD| Conserved quantity [hartree] -0.491120756867E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 486.906732 593.161286 MD| Energy drift per atom [K] 0.232513967948E+03 0.269664254605E+03 MD| Potential energy [hartree] -0.491154513133E+04 -0.491156363537E+04 MD| Kinetic energy [hartree] 0.337562650768E+00 0.373944221893E+00 MD| Temperature [K] 899.525124 996.473460 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.03394588 -4911.5438110296 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.15098730 -4911.5243301111 1.95E-02 3 Broy./Diag. 0.40E+00 7.7 0.13225070 -4911.3856639338 1.39E-01 4 Broy./Diag. 0.40E+00 7.5 0.03041628 -4911.6134152075 -2.28E-01 5 Broy./Diag. 0.40E+00 7.1 0.01854435 -4911.4605780433 1.53E-01 6 Broy./Diag. 0.40E+00 7.1 0.00561972 -4911.5655924253 -1.05E-01 7 Broy./Diag. 0.40E+00 7.1 0.00312733 -4911.5476570166 1.79E-02 8 Broy./Diag. 0.40E+00 7.1 0.00240069 -4911.5408071700 6.85E-03 9 Broy./Diag. 0.40E+00 7.1 0.00136740 -4911.5484553065 -7.65E-03 10 Broy./Diag. 0.40E+00 7.3 0.00237351 -4911.5412665540 7.19E-03 11 Broy./Diag. 0.40E+00 7.5 0.00117212 -4911.5484843578 -7.22E-03 12 Broy./Diag. 0.40E+00 6.9 0.00069217 -4911.5418442523 6.64E-03 13 Broy./Diag. 0.40E+00 7.3 0.00024548 -4911.5456605784 -3.82E-03 14 Broy./Diag. 0.40E+00 6.8 0.00021612 -4911.5455923231 6.83E-05 15 Broy./Diag. 0.40E+00 7.1 0.00016912 -4911.5448834918 7.09E-04 16 Broy./Diag. 0.40E+00 7.0 0.00028803 -4911.5457576856 -8.74E-04 17 Broy./Diag. 0.40E+00 7.3 0.00021439 -4911.5446948803 1.06E-03 18 Broy./Diag. 0.40E+00 7.7 0.00017408 -4911.5455813031 -8.86E-04 19 Broy./Diag. 0.40E+00 7.3 0.00011026 -4911.5447744251 8.07E-04 20 Broy./Diag. 0.40E+00 7.1 0.00008041 -4911.5452046993 -4.30E-04 21 Broy./Diag. 0.40E+00 7.5 0.00007346 -4911.5454329300 -2.28E-04 22 Broy./Diag. 0.40E+00 7.5 0.00009008 -4911.5451467744 2.86E-04 23 Broy./Diag. 0.40E+00 7.1 0.00008561 -4911.5455445101 -3.98E-04 24 Broy./Diag. 0.40E+00 7.5 0.00005099 -4911.5452240416 3.20E-04 25 Broy./Diag. 0.40E+00 7.1 0.00004124 -4911.5454678691 -2.44E-04 26 Broy./Diag. 0.40E+00 7.3 0.00005426 -4911.5453020441 1.66E-04 27 Broy./Diag. 0.40E+00 7.1 0.00004528 -4911.5452560498 4.60E-05 28 Broy./Diag. 0.40E+00 6.8 0.00005298 -4911.5454653481 -2.09E-04 29 Broy./Diag. 0.40E+00 7.3 0.00005758 -4911.5452084735 2.57E-04 30 Broy./Diag. 0.40E+00 7.1 0.00002329 -4911.5454237675 -2.15E-04 31 Broy./Diag. 0.40E+00 7.1 0.00001747 -4911.5453427879 8.10E-05 32 Broy./Diag. 0.40E+00 6.9 0.00002329 -4911.5454246316 -8.18E-05 33 Broy./Diag. 0.40E+00 6.9 0.00001891 -4911.5454226021 2.03E-06 34 Broy./Diag. 0.40E+00 7.1 0.00001807 -4911.5453437000 7.89E-05 35 Broy./Diag. 0.40E+00 6.9 0.00003109 -4911.5454821879 -1.38E-04 36 Broy./Diag. 0.40E+00 7.0 0.00001442 -4911.5453700292 1.12E-04 37 Broy./Diag. 0.40E+00 7.0 0.00001256 -4911.5454336911 -6.37E-05 38 Broy./Diag. 0.40E+00 7.2 0.00001670 -4911.5453796230 5.41E-05 39 Broy./Diag. 0.40E+00 7.2 0.00000957 -4911.5454112737 -3.17E-05 40 Broy./Diag. 0.40E+00 6.9 0.00000774 -4911.5454571519 -4.59E-05 41 Broy./Diag. 0.40E+00 7.1 0.00001278 -4911.5453957206 6.14E-05 42 Broy./Diag. 0.40E+00 7.2 0.00000683 -4911.5454459964 -5.03E-05 43 Broy./Diag. 0.40E+00 7.3 0.00000594 -4911.5454240379 2.20E-05 44 Broy./Diag. 0.40E+00 7.4 0.00000985 -4911.5454552843 -3.12E-05 45 Broy./Diag. 0.40E+00 7.1 0.00000736 -4911.5454364268 1.89E-05 46 Broy./Diag. 0.40E+00 6.9 0.00000558 -4911.5454069939 2.94E-05 47 Broy./Diag. 0.40E+00 7.0 0.00000846 -4911.5454593416 -5.23E-05 48 Broy./Diag. 0.40E+00 7.2 0.00000539 -4911.5454285770 3.08E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000316 -4911.5454468965 -1.83E-05 50 Broy./Diag. 0.40E+00 7.0 0.00000441 -4911.5454341795 1.27E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000313 -4911.5454456459 -1.15E-05 52 Broy./Diag. 0.40E+00 6.8 0.00000314 -4911.5454573767 -1.17E-05 53 Broy./Diag. 0.40E+00 7.4 0.00000469 -4911.5454292161 2.82E-05 54 Broy./Diag. 0.40E+00 6.9 0.00000367 -4911.5454518898 -2.27E-05 55 Broy./Diag. 0.40E+00 7.0 0.00000234 -4911.5454425022 9.39E-06 56 Broy./Diag. 0.40E+00 7.1 0.00000319 -4911.5454539987 -1.15E-05 57 Broy./Diag. 0.40E+00 7.1 0.00000202 -4911.5454470709 6.93E-06 58 Broy./Diag. 0.40E+00 7.3 0.00000157 -4911.5454423776 4.69E-06 59 Broy./Diag. 0.40E+00 7.3 0.00000237 -4911.5454569973 -1.46E-05 60 Broy./Diag. 0.40E+00 7.1 0.00000208 -4911.5454463261 1.07E-05 61 Broy./Diag. 0.40E+00 7.9 0.00000128 -4911.5454524507 -6.12E-06 62 Broy./Diag. 0.40E+00 7.5 0.00000164 -4911.5454476677 4.78E-06 63 Broy./Diag. 0.40E+00 7.1 0.00000117 -4911.5454527660 -5.10E-06 64 Broy./Diag. 0.40E+00 6.9 0.00000122 -4911.5454557923 -3.03E-06 65 Broy./Diag. 0.40E+00 7.1 0.00000149 -4911.5454454799 1.03E-05 66 Broy./Diag. 0.40E+00 7.3 0.00000133 -4911.5454546210 -9.14E-06 67 Broy./Diag. 0.40E+00 7.3 0.00000078 -4911.5454515832 3.04E-06 *** SCF run converged in 67 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008242666784 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.44601507367952 Hartree energy: 1781.68167735241559 Exchange-correlation energy: -779.33933999173007 Electronic entropic energy: -0.24346395832491 Fermi energy: 0.08663054754998 Total energy: -4911.54545158324618 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.545456057842785 MD| *************************************************************************** MD| Step number 1201 MD| Time [fs] 2402.000000 MD| Conserved quantity [hartree] -0.491120734036E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 488.994914 593.074553 MD| Energy drift per atom [K] 0.232988278490E+03 0.269633716740E+03 MD| Potential energy [hartree] -0.491154545606E+04 -0.491156362023E+04 MD| Kinetic energy [hartree] 0.338115695707E+00 0.373914389648E+00 MD| Temperature [K] 900.998859 996.393964 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.03523019 -4911.5435426815 -4.91E+03 2 Broy./Diag. 0.40E+00 7.7 0.15457078 -4911.5493494792 -5.81E-03 3 Broy./Diag. 0.40E+00 7.2 0.13071849 -4911.3628744695 1.86E-01 4 Broy./Diag. 0.40E+00 7.5 0.03230177 -4911.6003394519 -2.37E-01 5 Broy./Diag. 0.40E+00 7.1 0.01992889 -4911.4748068135 1.26E-01 6 Broy./Diag. 0.40E+00 7.3 0.00577176 -4911.5634038237 -8.86E-02 7 Broy./Diag. 0.40E+00 6.5 0.00354971 -4911.5415387365 2.19E-02 8 Broy./Diag. 0.40E+00 7.2 0.00192861 -4911.5461996468 -4.66E-03 9 Broy./Diag. 0.40E+00 7.7 0.00167560 -4911.5499464300 -3.75E-03 10 Broy./Diag. 0.40E+00 7.3 0.00224456 -4911.5403799930 9.57E-03 11 Broy./Diag. 0.40E+00 7.1 0.00117506 -4911.5462443795 -5.86E-03 12 Broy./Diag. 0.40E+00 7.0 0.00065313 -4911.5423831628 3.86E-03 13 Broy./Diag. 0.40E+00 7.2 0.00029274 -4911.5460943212 -3.71E-03 14 Broy./Diag. 0.40E+00 7.1 0.00018810 -4911.5452011409 8.93E-04 15 Broy./Diag. 0.40E+00 7.1 0.00014743 -4911.5448496754 3.51E-04 16 Broy./Diag. 0.40E+00 7.1 0.00025809 -4911.5457428383 -8.93E-04 17 Broy./Diag. 0.40E+00 6.4 0.00017707 -4911.5448254426 9.17E-04 18 Broy./Diag. 0.40E+00 8.5 0.00016059 -4911.5453391167 -5.14E-04 19 Broy./Diag. 0.40E+00 7.3 0.00012806 -4911.5445401142 7.99E-04 20 Broy./Diag. 0.40E+00 7.6 0.00007465 -4911.5450899941 -5.50E-04 21 Broy./Diag. 0.40E+00 7.3 0.00005492 -4911.5452471275 -1.57E-04 22 Broy./Diag. 0.40E+00 7.5 0.00008279 -4911.5449361814 3.11E-04 23 Broy./Diag. 0.40E+00 7.1 0.00007068 -4911.5452405680 -3.04E-04 24 Broy./Diag. 0.40E+00 7.1 0.00004605 -4911.5450252609 2.15E-04 25 Broy./Diag. 0.40E+00 7.1 0.00005017 -4911.5452482821 -2.23E-04 26 Broy./Diag. 0.40E+00 6.9 0.00004122 -4911.5450346597 2.14E-04 27 Broy./Diag. 0.40E+00 6.9 0.00003649 -4911.5449661784 6.85E-05 28 Broy./Diag. 0.40E+00 7.7 0.00005003 -4911.5451652350 -1.99E-04 29 Broy./Diag. 0.40E+00 6.9 0.00005177 -4911.5449811902 1.84E-04 30 Broy./Diag. 0.40E+00 6.9 0.00002216 -4911.5451444082 -1.63E-04 31 Broy./Diag. 0.40E+00 7.3 0.00002033 -4911.5450324646 1.12E-04 32 Broy./Diag. 0.40E+00 6.9 0.00001370 -4911.5451216183 -8.92E-05 33 Broy./Diag. 0.40E+00 6.9 0.00001612 -4911.5451324352 -1.08E-05 34 Broy./Diag. 0.40E+00 7.3 0.00001683 -4911.5450447189 8.77E-05 35 Broy./Diag. 0.40E+00 7.1 0.00002702 -4911.5451306104 -8.59E-05 36 Broy./Diag. 0.40E+00 6.9 0.00001317 -4911.5450529202 7.77E-05 37 Broy./Diag. 0.40E+00 7.1 0.00001363 -4911.5451326963 -7.98E-05 38 Broy./Diag. 0.40E+00 6.7 0.00001082 -4911.5450716806 6.10E-05 39 Broy./Diag. 0.40E+00 7.2 0.00000888 -4911.5450715878 9.28E-08 40 Broy./Diag. 0.40E+00 7.7 0.00000661 -4911.5451221490 -5.06E-05 41 Broy./Diag. 0.40E+00 7.1 0.00001159 -4911.5450818957 4.03E-05 42 Broy./Diag. 0.40E+00 7.1 0.00000581 -4911.5451147115 -3.28E-05 43 Broy./Diag. 0.40E+00 6.9 0.00000534 -4911.5450792092 3.55E-05 44 Broy./Diag. 0.40E+00 7.5 0.00000631 -4911.5451103541 -3.11E-05 45 Broy./Diag. 0.40E+00 7.1 0.00000667 -4911.5451092933 1.06E-06 46 Broy./Diag. 0.40E+00 7.2 0.00000475 -4911.5450731241 3.62E-05 47 Broy./Diag. 0.40E+00 7.7 0.00000768 -4911.5451067497 -3.36E-05 48 Broy./Diag. 0.40E+00 7.5 0.00000473 -4911.5450854946 2.13E-05 49 Broy./Diag. 0.40E+00 7.8 0.00000271 -4911.5451099224 -2.44E-05 50 Broy./Diag. 0.40E+00 7.3 0.00000290 -4911.5450936236 1.63E-05 51 Broy./Diag. 0.40E+00 9.3 0.00000270 -4911.5450946891 -1.07E-06 52 Broy./Diag. 0.40E+00 7.2 0.00000256 -4911.5451081802 -1.35E-05 53 Broy./Diag. 0.40E+00 10.1 0.00000426 -4911.5450907701 1.74E-05 54 Broy./Diag. 0.40E+00 9.0 0.00000338 -4911.5451040627 -1.33E-05 55 Broy./Diag. 0.40E+00 7.5 0.00000187 -4911.5450899135 1.41E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000202 -4911.5451028282 -1.29E-05 57 Broy./Diag. 0.40E+00 6.9 0.00000182 -4911.5451024574 3.71E-07 58 Broy./Diag. 0.40E+00 6.9 0.00000124 -4911.5450940294 8.43E-06 59 Broy./Diag. 0.40E+00 8.5 0.00000199 -4911.5451030030 -8.97E-06 60 Broy./Diag. 0.40E+00 7.1 0.00000181 -4911.5450966877 6.32E-06 61 Broy./Diag. 0.40E+00 8.3 0.00000099 -4911.5451031252 -6.44E-06 *** SCF run converged in 61 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008248405583 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.43013320414775 Hartree energy: 1781.69265259900044 Exchange-correlation energy: -779.33426432913336 Electronic entropic energy: -0.24328453179119 Fermi energy: 0.08659152420292 Total energy: -4911.54510312520051 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.545100069635737 MD| *************************************************************************** MD| Step number 1202 MD| Time [fs] 2404.000000 MD| Conserved quantity [hartree] -0.491121890576E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 457.668465 592.961902 MD| Energy drift per atom [K] 0.208961570207E+03 0.269583240745E+03 MD| Potential energy [hartree] -0.491154510007E+04 -0.491156360483E+04 MD| Kinetic energy [hartree] 0.326194308938E+00 0.373874689082E+00 MD| Temperature [K] 869.231165 996.288171 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 9.2 0.04121452 -4911.5422845809 -4.91E+03 2 Broy./Diag. 0.40E+00 8.8 0.16973891 -4911.5545657318 -1.23E-02 3 Broy./Diag. 0.40E+00 7.3 0.13853931 -4911.3401057831 2.14E-01 4 Broy./Diag. 0.40E+00 7.3 0.03904321 -4911.5972955481 -2.57E-01 5 Broy./Diag. 0.40E+00 7.1 0.02445609 -4911.4762853113 1.21E-01 6 Broy./Diag. 0.40E+00 8.0 0.00590775 -4911.5595725015 -8.33E-02 7 Broy./Diag. 0.40E+00 7.3 0.00459926 -4911.5365280267 2.30E-02 8 Broy./Diag. 0.40E+00 9.6 0.00230967 -4911.5467790651 -1.03E-02 9 Broy./Diag. 0.40E+00 7.1 0.00179563 -4911.5495354862 -2.76E-03 10 Broy./Diag. 0.40E+00 9.1 0.00232631 -4911.5391321122 1.04E-02 11 Broy./Diag. 0.40E+00 10.5 0.00152370 -4911.5452569572 -6.12E-03 12 Broy./Diag. 0.40E+00 7.1 0.00075781 -4911.5413313771 3.93E-03 13 Broy./Diag. 0.40E+00 7.1 0.00034445 -4911.5449030461 -3.57E-03 14 Broy./Diag. 0.40E+00 6.9 0.00020894 -4911.5439388696 9.64E-04 15 Broy./Diag. 0.40E+00 7.1 0.00017171 -4911.5437473580 1.92E-04 16 Broy./Diag. 0.40E+00 7.5 0.00025871 -4911.5445852593 -8.38E-04 17 Broy./Diag. 0.40E+00 6.9 0.00018144 -4911.5436646001 9.21E-04 18 Broy./Diag. 0.40E+00 7.2 0.00018578 -4911.5442257852 -5.61E-04 19 Broy./Diag. 0.40E+00 7.2 0.00014249 -4911.5434829322 7.43E-04 20 Broy./Diag. 0.40E+00 7.6 0.00007690 -4911.5439271253 -4.44E-04 21 Broy./Diag. 0.40E+00 7.3 0.00005225 -4911.5440332762 -1.06E-04 22 Broy./Diag. 0.40E+00 7.7 0.00008145 -4911.5437972414 2.36E-04 23 Broy./Diag. 0.40E+00 7.3 0.00006088 -4911.5440771771 -2.80E-04 24 Broy./Diag. 0.40E+00 7.3 0.00005526 -4911.5438411478 2.36E-04 25 Broy./Diag. 0.40E+00 7.7 0.00005151 -4911.5440529095 -2.12E-04 26 Broy./Diag. 0.40E+00 7.1 0.00003960 -4911.5438979615 1.55E-04 27 Broy./Diag. 0.40E+00 7.1 0.00003355 -4911.5438392790 5.87E-05 28 Broy./Diag. 0.40E+00 7.3 0.00004529 -4911.5439700660 -1.31E-04 29 Broy./Diag. 0.40E+00 6.9 0.00004205 -4911.5438156309 1.54E-04 30 Broy./Diag. 0.40E+00 6.9 0.00002546 -4911.5439749243 -1.59E-04 31 Broy./Diag. 0.40E+00 7.3 0.00002070 -4911.5438722136 1.03E-04 32 Broy./Diag. 0.40E+00 7.5 0.00001280 -4911.5439307331 -5.85E-05 33 Broy./Diag. 0.40E+00 7.5 0.00001448 -4911.5439462574 -1.55E-05 34 Broy./Diag. 0.40E+00 7.3 0.00001631 -4911.5438876418 5.86E-05 35 Broy./Diag. 0.40E+00 7.5 0.00002336 -4911.5439555164 -6.79E-05 36 Broy./Diag. 0.40E+00 7.7 0.00001555 -4911.5438746766 8.08E-05 37 Broy./Diag. 0.40E+00 6.9 0.00001355 -4911.5439467255 -7.20E-05 38 Broy./Diag. 0.40E+00 7.5 0.00000797 -4911.5439096652 3.71E-05 39 Broy./Diag. 0.40E+00 7.0 0.00000744 -4911.5439007027 8.96E-06 40 Broy./Diag. 0.40E+00 7.1 0.00000574 -4911.5439337000 -3.30E-05 41 Broy./Diag. 0.40E+00 6.9 0.00001015 -4911.5439046581 2.90E-05 42 Broy./Diag. 0.40E+00 7.3 0.00000643 -4911.5439382264 -3.36E-05 43 Broy./Diag. 0.40E+00 7.5 0.00000589 -4911.5439034808 3.47E-05 44 Broy./Diag. 0.40E+00 7.3 0.00000478 -4911.5439238348 -2.04E-05 45 Broy./Diag. 0.40E+00 7.3 0.00000531 -4911.5439297393 -5.90E-06 46 Broy./Diag. 0.40E+00 6.9 0.00000388 -4911.5439062003 2.35E-05 47 Broy./Diag. 0.40E+00 7.1 0.00000644 -4911.5439261038 -1.99E-05 48 Broy./Diag. 0.40E+00 6.9 0.00000336 -4911.5439051322 2.10E-05 49 Broy./Diag. 0.40E+00 7.3 0.00000287 -4911.5439281829 -2.31E-05 50 Broy./Diag. 0.40E+00 6.9 0.00000244 -4911.5439175212 1.07E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000229 -4911.5439142694 3.25E-06 52 Broy./Diag. 0.40E+00 7.5 0.00000212 -4911.5439246381 -1.04E-05 53 Broy./Diag. 0.40E+00 6.9 0.00000365 -4911.5439142747 1.04E-05 54 Broy./Diag. 0.40E+00 7.3 0.00000253 -4911.5439263748 -1.21E-05 55 Broy./Diag. 0.40E+00 7.7 0.00000175 -4911.5439119230 1.45E-05 56 Broy./Diag. 0.40E+00 7.5 0.00000168 -4911.5439201773 -8.25E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000144 -4911.5439230167 -2.84E-06 58 Broy./Diag. 0.40E+00 6.5 0.00000104 -4911.5439166038 6.41E-06 59 Broy./Diag. 0.40E+00 7.3 0.00000181 -4911.5439216783 -5.07E-06 60 Broy./Diag. 0.40E+00 7.1 0.00000153 -4911.5439157383 5.94E-06 61 Broy./Diag. 0.40E+00 7.5 0.00000093 -4911.5439230870 -7.35E-06 *** SCF run converged in 61 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008264081652 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.41182637664497 Hartree energy: 1781.70551098631677 Exchange-correlation energy: -779.32782348017258 Electronic entropic energy: -0.24309707433975 Fermi energy: 0.08654572615042 Total energy: -4911.54392308695333 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.543919988199377 MD| *************************************************************************** MD| Step number 1203 MD| Time [fs] 2406.000000 MD| Conserved quantity [hartree] -0.491121620815E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 462.110793 592.853131 MD| Energy drift per atom [K] 0.214565757250E+03 0.269537507176E+03 MD| Potential energy [hartree] -0.491154391999E+04 -0.491156358846E+04 MD| Kinetic energy [hartree] 0.327711836179E+00 0.373836315970E+00 MD| Temperature [K] 873.275018 996.185916 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.03519488 -4911.5408578790 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.14048392 -4911.5079533938 3.29E-02 3 Broy./Diag. 0.40E+00 7.5 0.12017461 -4911.5139569457 -6.00E-03 4 Broy./Diag. 0.40E+00 7.1 0.03939838 -4911.6032307027 -8.93E-02 5 Broy./Diag. 0.40E+00 7.3 0.02518239 -4911.4432751210 1.60E-01 6 Broy./Diag. 0.40E+00 6.9 0.00713755 -4911.5588396859 -1.16E-01 7 Broy./Diag. 0.40E+00 7.1 0.00523043 -4911.5401572919 1.87E-02 8 Broy./Diag. 0.40E+00 6.9 0.00252555 -4911.5436336196 -3.48E-03 9 Broy./Diag. 0.40E+00 7.1 0.00203740 -4911.5451722774 -1.54E-03 10 Broy./Diag. 0.40E+00 7.1 0.00243330 -4911.5411403695 4.03E-03 11 Broy./Diag. 0.40E+00 7.1 0.00186381 -4911.5471226731 -5.98E-03 12 Broy./Diag. 0.40E+00 7.1 0.00089953 -4911.5393058666 7.82E-03 13 Broy./Diag. 0.40E+00 7.6 0.00046352 -4911.5433809376 -4.08E-03 14 Broy./Diag. 0.40E+00 7.4 0.00028719 -4911.5426955959 6.85E-04 15 Broy./Diag. 0.40E+00 7.3 0.00020817 -4911.5425262796 1.69E-04 16 Broy./Diag. 0.40E+00 6.8 0.00028589 -4911.5431164860 -5.90E-04 17 Broy./Diag. 0.40E+00 6.9 0.00022361 -4911.5423272886 7.89E-04 18 Broy./Diag. 0.40E+00 6.9 0.00021263 -4911.5431613969 -8.34E-04 19 Broy./Diag. 0.40E+00 7.1 0.00012256 -4911.5422997693 8.62E-04 20 Broy./Diag. 0.40E+00 7.1 0.00008841 -4911.5425977178 -2.98E-04 21 Broy./Diag. 0.40E+00 7.1 0.00006251 -4911.5426495737 -5.19E-05 22 Broy./Diag. 0.40E+00 7.5 0.00008915 -4911.5424313837 2.18E-04 23 Broy./Diag. 0.40E+00 7.5 0.00006429 -4911.5427039383 -2.73E-04 24 Broy./Diag. 0.40E+00 7.1 0.00006728 -4911.5424536812 2.50E-04 25 Broy./Diag. 0.40E+00 7.5 0.00004987 -4911.5426844367 -2.31E-04 26 Broy./Diag. 0.40E+00 7.1 0.00003745 -4911.5425108536 1.74E-04 27 Broy./Diag. 0.40E+00 7.1 0.00003392 -4911.5424769294 3.39E-05 28 Broy./Diag. 0.40E+00 7.9 0.00004404 -4911.5425716908 -9.48E-05 29 Broy./Diag. 0.40E+00 7.3 0.00003855 -4911.5424290718 1.43E-04 30 Broy./Diag. 0.40E+00 7.3 0.00002707 -4911.5425523295 -1.23E-04 31 Broy./Diag. 0.40E+00 7.1 0.00002068 -4911.5424471661 1.05E-04 32 Broy./Diag. 0.40E+00 7.6 0.00001218 -4911.5425123585 -6.52E-05 33 Broy./Diag. 0.40E+00 7.1 0.00001415 -4911.5425101786 2.18E-06 34 Broy./Diag. 0.40E+00 7.3 0.00002093 -4911.5424568869 5.33E-05 35 Broy./Diag. 0.40E+00 7.1 0.00002497 -4911.5425234694 -6.66E-05 36 Broy./Diag. 0.40E+00 7.1 0.00001664 -4911.5424437030 7.98E-05 37 Broy./Diag. 0.40E+00 7.5 0.00001298 -4911.5425058998 -6.22E-05 38 Broy./Diag. 0.40E+00 7.1 0.00000707 -4911.5424610343 4.49E-05 39 Broy./Diag. 0.40E+00 7.1 0.00000664 -4911.5424529958 8.04E-06 40 Broy./Diag. 0.40E+00 8.0 0.00000643 -4911.5424806676 -2.77E-05 41 Broy./Diag. 0.40E+00 6.9 0.00001140 -4911.5424485976 3.21E-05 42 Broy./Diag. 0.40E+00 7.3 0.00000723 -4911.5424824904 -3.39E-05 43 Broy./Diag. 0.40E+00 6.7 0.00000702 -4911.5424441061 3.84E-05 44 Broy./Diag. 0.40E+00 7.3 0.00000492 -4911.5424666048 -2.25E-05 45 Broy./Diag. 0.40E+00 7.1 0.00000413 -4911.5424668936 -2.89E-07 46 Broy./Diag. 0.40E+00 7.1 0.00000326 -4911.5424460929 2.08E-05 47 Broy./Diag. 0.40E+00 7.1 0.00000602 -4911.5424598850 -1.38E-05 48 Broy./Diag. 0.40E+00 6.7 0.00000331 -4911.5424419170 1.80E-05 49 Broy./Diag. 0.40E+00 6.8 0.00000293 -4911.5424605685 -1.87E-05 50 Broy./Diag. 0.40E+00 7.1 0.00000244 -4911.5424475516 1.30E-05 51 Broy./Diag. 0.40E+00 7.1 0.00000216 -4911.5424451662 2.39E-06 52 Broy./Diag. 0.40E+00 7.5 0.00000209 -4911.5424539833 -8.82E-06 53 Broy./Diag. 0.40E+00 7.5 0.00000388 -4911.5424441894 9.79E-06 54 Broy./Diag. 0.40E+00 6.7 0.00000269 -4911.5424551403 -1.10E-05 55 Broy./Diag. 0.40E+00 7.3 0.00000168 -4911.5424405425 1.46E-05 56 Broy./Diag. 0.40E+00 7.7 0.00000151 -4911.5424469414 -6.40E-06 57 Broy./Diag. 0.40E+00 7.9 0.00000113 -4911.5424484966 -1.56E-06 58 Broy./Diag. 0.40E+00 6.9 0.00000106 -4911.5424423261 6.17E-06 59 Broy./Diag. 0.40E+00 6.7 0.00000182 -4911.5424462416 -3.92E-06 60 Broy./Diag. 0.40E+00 7.3 0.00000166 -4911.5424402181 6.02E-06 61 Broy./Diag. 0.40E+00 7.5 0.00000093 -4911.5424480136 -7.80E-06 *** SCF run converged in 61 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008284128458 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.39193651865025 Hartree energy: 1781.71928831813557 Exchange-correlation energy: -779.32042195896997 Electronic entropic energy: -0.24291119658306 Fermi energy: 0.08649583363213 Total energy: -4911.54244801359437 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.542438931155630 MD| *************************************************************************** MD| Step number 1204 MD| Time [fs] 2408.000000 MD| Conserved quantity [hartree] -0.491123281233E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 447.764661 592.732626 MD| Energy drift per atom [K] 0.180071152465E+03 0.269463199572E+03 MD| Potential energy [hartree] -0.491154243893E+04 -0.491156357090E+04 MD| Kinetic energy [hartree] 0.309626596494E+00 0.373782985639E+00 MD| Temperature [K] 825.082105 996.043803 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02763770 -4911.5400431808 -4.91E+03 2 Broy./Diag. 0.40E+00 6.8 0.10388245 -4911.4815745314 5.85E-02 3 Broy./Diag. 0.40E+00 7.3 0.09123081 -4911.7287858050 -2.47E-01 4 Broy./Diag. 0.40E+00 7.1 0.02057184 -4911.5302878870 1.98E-01 5 Broy./Diag. 0.40E+00 7.1 0.01563556 -4911.4903575566 3.99E-02 6 Broy./Diag. 0.40E+00 7.7 0.00710661 -4911.5691607770 -7.88E-02 7 Broy./Diag. 0.40E+00 7.5 0.00371128 -4911.5431403797 2.60E-02 8 Broy./Diag. 0.40E+00 7.1 0.00198519 -4911.5404769124 2.66E-03 9 Broy./Diag. 0.40E+00 6.9 0.00120470 -4911.5445139820 -4.04E-03 10 Broy./Diag. 0.40E+00 7.1 0.00084675 -4911.5419432702 2.57E-03 11 Broy./Diag. 0.40E+00 7.1 0.00074452 -4911.5421028392 -1.60E-04 12 Broy./Diag. 0.40E+00 7.1 0.00056228 -4911.5413524146 7.50E-04 13 Broy./Diag. 0.40E+00 7.5 0.00026972 -4911.5435709196 -2.22E-03 14 Broy./Diag. 0.40E+00 6.7 0.00016234 -4911.5417708351 1.80E-03 15 Broy./Diag. 0.40E+00 7.1 0.00015969 -4911.5416768038 9.40E-05 16 Broy./Diag. 0.40E+00 7.3 0.00012603 -4911.5421593482 -4.83E-04 17 Broy./Diag. 0.40E+00 7.3 0.00018171 -4911.5417877993 3.72E-04 18 Broy./Diag. 0.40E+00 7.5 0.00016618 -4911.5418306489 -4.28E-05 19 Broy./Diag. 0.40E+00 7.5 0.00008898 -4911.5414363956 3.94E-04 20 Broy./Diag. 0.40E+00 7.3 0.00008714 -4911.5420817022 -6.45E-04 21 Broy./Diag. 0.40E+00 7.1 0.00006602 -4911.5418882567 1.93E-04 22 Broy./Diag. 0.40E+00 6.9 0.00004445 -4911.5415788699 3.09E-04 23 Broy./Diag. 0.40E+00 7.5 0.00006052 -4911.5417493798 -1.71E-04 24 Broy./Diag. 0.40E+00 7.0 0.00007124 -4911.5417026521 4.67E-05 25 Broy./Diag. 0.40E+00 7.1 0.00004428 -4911.5418268852 -1.24E-04 26 Broy./Diag. 0.40E+00 7.1 0.00004432 -4911.5414926366 3.34E-04 27 Broy./Diag. 0.40E+00 7.3 0.00004113 -4911.5415960350 -1.03E-04 28 Broy./Diag. 0.40E+00 7.3 0.00002963 -4911.5417817485 -1.86E-04 29 Broy./Diag. 0.40E+00 7.7 0.00003289 -4911.5415976065 1.84E-04 30 Broy./Diag. 0.40E+00 7.0 0.00003815 -4911.5415851168 1.25E-05 31 Broy./Diag. 0.40E+00 6.7 0.00002547 -4911.5415253872 5.97E-05 32 Broy./Diag. 0.40E+00 7.1 0.00002347 -4911.5416878544 -1.62E-04 33 Broy./Diag. 0.40E+00 7.1 0.00001769 -4911.5415880353 9.98E-05 34 Broy./Diag. 0.40E+00 7.5 0.00001527 -4911.5415000838 8.80E-05 35 Broy./Diag. 0.40E+00 6.7 0.00001619 -4911.5415744710 -7.44E-05 36 Broy./Diag. 0.40E+00 7.2 0.00002395 -4911.5415679331 6.54E-06 37 Broy./Diag. 0.40E+00 7.1 0.00001660 -4911.5415962622 -2.83E-05 38 Broy./Diag. 0.40E+00 7.1 0.00001507 -4911.5414895482 1.07E-04 39 Broy./Diag. 0.40E+00 7.0 0.00001124 -4911.5415409359 -5.14E-05 40 Broy./Diag. 0.40E+00 6.9 0.00000945 -4911.5415842919 -4.34E-05 41 Broy./Diag. 0.40E+00 6.9 0.00000776 -4911.5415200843 6.42E-05 42 Broy./Diag. 0.40E+00 7.3 0.00001060 -4911.5415190755 1.01E-06 43 Broy./Diag. 0.40E+00 7.3 0.00000881 -4911.5415042783 1.48E-05 44 Broy./Diag. 0.40E+00 7.5 0.00000815 -4911.5415538770 -4.96E-05 45 Broy./Diag. 0.40E+00 6.8 0.00000532 -4911.5415163664 3.75E-05 46 Broy./Diag. 0.40E+00 7.1 0.00000589 -4911.5414907483 2.56E-05 47 Broy./Diag. 0.40E+00 7.5 0.00000507 -4911.5415254858 -3.47E-05 48 Broy./Diag. 0.40E+00 7.3 0.00000701 -4911.5415180697 7.42E-06 49 Broy./Diag. 0.40E+00 7.5 0.00000550 -4911.5415193121 -1.24E-06 50 Broy./Diag. 0.40E+00 7.3 0.00000467 -4911.5414896055 2.97E-05 51 Broy./Diag. 0.40E+00 6.8 0.00000294 -4911.5415071601 -1.76E-05 52 Broy./Diag. 0.40E+00 7.3 0.00000303 -4911.5415143750 -7.21E-06 53 Broy./Diag. 0.40E+00 8.0 0.00000268 -4911.5414936739 2.07E-05 54 Broy./Diag. 0.40E+00 7.5 0.00000359 -4911.5414959079 -2.23E-06 55 Broy./Diag. 0.40E+00 7.5 0.00000363 -4911.5414935676 2.34E-06 56 Broy./Diag. 0.40E+00 6.7 0.00000274 -4911.5415106685 -1.71E-05 57 Broy./Diag. 0.40E+00 7.1 0.00000178 -4911.5414940717 1.66E-05 58 Broy./Diag. 0.40E+00 6.9 0.00000198 -4911.5414881185 5.95E-06 59 Broy./Diag. 0.40E+00 7.1 0.00000171 -4911.5414993705 -1.13E-05 60 Broy./Diag. 0.40E+00 7.3 0.00000205 -4911.5414941523 5.22E-06 61 Broy./Diag. 0.40E+00 6.5 0.00000195 -4911.5414945035 -3.51E-07 62 Broy./Diag. 0.40E+00 7.8 0.00000141 -4911.5414859220 8.58E-06 63 Broy./Diag. 0.40E+00 7.3 0.00000110 -4911.5414928550 -6.93E-06 64 Broy./Diag. 0.40E+00 6.9 0.00000116 -4911.5414947704 -1.92E-06 65 Broy./Diag. 0.40E+00 7.3 0.00000111 -4911.5414863911 8.38E-06 66 Broy./Diag. 0.40E+00 7.3 0.00000129 -4911.5414888643 -2.47E-06 67 Broy./Diag. 0.40E+00 6.9 0.00000141 -4911.5414878336 1.03E-06 68 Broy./Diag. 0.40E+00 7.2 0.00000073 -4911.5414925080 -4.67E-06 *** SCF run converged in 68 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008297074032 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.37349616063057 Hartree energy: 1781.73163782178176 Exchange-correlation energy: -779.31359837804689 Electronic entropic energy: -0.24268854922618 Fermi energy: 0.08644879249941 Total energy: -4911.54149250803403 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.541482666055344 MD| *************************************************************************** MD| Step number 1205 MD| Time [fs] 2410.000000 MD| Conserved quantity [hartree] -0.491122447318E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 496.277067 592.652580 MD| Energy drift per atom [K] 0.197395458273E+03 0.269403392318E+03 MD| Potential energy [hartree] -0.491154148267E+04 -0.491156355257E+04 MD| Kinetic energy [hartree] 0.317009488766E+00 0.373735870704E+00 MD| Temperature [K] 844.755778 995.918253 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02388976 -4911.5391499806 -4.91E+03 2 Broy./Diag. 0.40E+00 6.8 0.08739545 -4911.4632714562 7.59E-02 3 Broy./Diag. 0.40E+00 6.9 0.08067067 -4911.8688177706 -4.06E-01 4 Broy./Diag. 0.40E+00 7.1 0.03477778 -4911.4576306007 4.11E-01 5 Broy./Diag. 0.40E+00 7.3 0.02266433 -4911.5757018527 -1.18E-01 6 Broy./Diag. 0.40E+00 7.3 0.00431340 -4911.5388987757 3.68E-02 7 Broy./Diag. 0.40E+00 6.8 0.00337246 -4911.5486592781 -9.76E-03 8 Broy./Diag. 0.40E+00 7.1 0.00192486 -4911.5376040661 1.11E-02 9 Broy./Diag. 0.40E+00 8.1 0.00132910 -4911.5436477848 -6.04E-03 10 Broy./Diag. 0.40E+00 7.1 0.00108781 -4911.5428913339 7.56E-04 11 Broy./Diag. 0.40E+00 7.1 0.00099257 -4911.5374918809 5.40E-03 12 Broy./Diag. 0.40E+00 6.9 0.00051596 -4911.5422267806 -4.73E-03 13 Broy./Diag. 0.40E+00 7.1 0.00020880 -4911.5416828898 5.44E-04 14 Broy./Diag. 0.40E+00 7.1 0.00018586 -4911.5412873257 3.96E-04 15 Broy./Diag. 0.40E+00 6.7 0.00015303 -4911.5407919452 4.95E-04 16 Broy./Diag. 0.40E+00 6.9 0.00022273 -4911.5412448085 -4.53E-04 17 Broy./Diag. 0.40E+00 7.1 0.00021955 -4911.5417884620 -5.44E-04 18 Broy./Diag. 0.40E+00 7.3 0.00019098 -4911.5404738037 1.31E-03 19 Broy./Diag. 0.40E+00 7.7 0.00011213 -4911.5408756450 -4.02E-04 20 Broy./Diag. 0.40E+00 7.2 0.00009247 -4911.5410598366 -1.84E-04 21 Broy./Diag. 0.40E+00 7.5 0.00006914 -4911.5410977635 -3.79E-05 22 Broy./Diag. 0.40E+00 7.3 0.00006475 -4911.5407929902 3.05E-04 23 Broy./Diag. 0.40E+00 7.3 0.00008192 -4911.5407091287 8.39E-05 24 Broy./Diag. 0.40E+00 6.8 0.00008023 -4911.5411749147 -4.66E-04 25 Broy./Diag. 0.40E+00 7.1 0.00005303 -4911.5408162190 3.59E-04 26 Broy./Diag. 0.40E+00 6.9 0.00005565 -4911.5407183836 9.78E-05 27 Broy./Diag. 0.40E+00 7.5 0.00004564 -4911.5406945345 2.38E-05 28 Broy./Diag. 0.40E+00 7.3 0.00004550 -4911.5408884596 -1.94E-04 29 Broy./Diag. 0.40E+00 7.1 0.00004057 -4911.5408471230 4.13E-05 30 Broy./Diag. 0.40E+00 6.9 0.00003943 -4911.5405853237 2.62E-04 31 Broy./Diag. 0.40E+00 7.1 0.00002377 -4911.5407448586 -1.60E-04 32 Broy./Diag. 0.40E+00 7.1 0.00002310 -4911.5407681722 -2.33E-05 33 Broy./Diag. 0.40E+00 7.0 0.00002011 -4911.5407152014 5.30E-05 34 Broy./Diag. 0.40E+00 7.3 0.00002171 -4911.5406244027 9.08E-05 35 Broy./Diag. 0.40E+00 6.9 0.00002428 -4911.5406538277 -2.94E-05 36 Broy./Diag. 0.40E+00 7.1 0.00002903 -4911.5407960481 -1.42E-04 37 Broy./Diag. 0.40E+00 7.1 0.00001516 -4911.5406491527 1.47E-04 38 Broy./Diag. 0.40E+00 7.1 0.00001474 -4911.5406273377 2.18E-05 39 Broy./Diag. 0.40E+00 7.0 0.00000992 -4911.5406477896 -2.05E-05 40 Broy./Diag. 0.40E+00 7.8 0.00000986 -4911.5406798204 -3.20E-05 41 Broy./Diag. 0.40E+00 7.4 0.00000932 -4911.5406514518 2.84E-05 42 Broy./Diag. 0.40E+00 8.4 0.00001400 -4911.5405955799 5.59E-05 43 Broy./Diag. 0.40E+00 8.9 0.00001021 -4911.5406645621 -6.90E-05 44 Broy./Diag. 0.40E+00 7.1 0.00000961 -4911.5406523754 1.22E-05 45 Broy./Diag. 0.40E+00 10.9 0.00000644 -4911.5406328835 1.95E-05 46 Broy./Diag. 0.40E+00 7.4 0.00000628 -4911.5406039921 2.89E-05 47 Broy./Diag. 0.40E+00 6.9 0.00000637 -4911.5406212862 -1.73E-05 48 Broy./Diag. 0.40E+00 7.3 0.00000681 -4911.5406474224 -2.61E-05 49 Broy./Diag. 0.40E+00 7.2 0.00000470 -4911.5406086604 3.88E-05 50 Broy./Diag. 0.40E+00 6.9 0.00000440 -4911.5406107089 -2.05E-06 51 Broy./Diag. 0.40E+00 8.0 0.00000344 -4911.5406162781 -5.57E-06 52 Broy./Diag. 0.40E+00 6.9 0.00000338 -4911.5406231293 -6.85E-06 53 Broy./Diag. 0.40E+00 10.0 0.00000430 -4911.5406096761 1.35E-05 54 Broy./Diag. 0.40E+00 7.7 0.00000465 -4911.5405937481 1.59E-05 55 Broy./Diag. 0.40E+00 10.7 0.00000384 -4911.5406177922 -2.40E-05 56 Broy./Diag. 0.40E+00 7.6 0.00000229 -4911.5406108927 6.90E-06 57 Broy./Diag. 0.40E+00 7.3 0.00000175 -4911.5406053303 5.56E-06 58 Broy./Diag. 0.40E+00 7.5 0.00000160 -4911.5405999372 5.39E-06 59 Broy./Diag. 0.40E+00 7.2 0.00000240 -4911.5406045796 -4.64E-06 60 Broy./Diag. 0.40E+00 7.2 0.00000216 -4911.5406114168 -6.84E-06 61 Broy./Diag. 0.40E+00 7.1 0.00000226 -4911.5405961417 1.53E-05 62 Broy./Diag. 0.40E+00 9.6 0.00000146 -4911.5406001780 -4.04E-06 63 Broy./Diag. 0.40E+00 7.2 0.00000139 -4911.5406010905 -9.12E-07 64 Broy./Diag. 0.40E+00 9.6 0.00000113 -4911.5406039370 -2.85E-06 65 Broy./Diag. 0.40E+00 9.6 0.00000135 -4911.5405986554 5.28E-06 66 Broy./Diag. 0.40E+00 7.7 0.00000113 -4911.5405949897 3.67E-06 67 Broy./Diag. 0.40E+00 6.7 0.00000123 -4911.5406015955 -6.61E-06 68 Broy./Diag. 0.40E+00 6.9 0.00000060 -4911.5405985359 3.06E-06 *** SCF run converged in 68 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008301201255 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.35722248737102 Hartree energy: 1781.74235863133254 Exchange-correlation energy: -779.30739705078850 Electronic entropic energy: -0.24244309943450 Fermi energy: 0.08640296350863 Total energy: -4911.54059853588569 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.540592710191049 MD| *************************************************************************** MD| Step number 1206 MD| Time [fs] 2412.000000 MD| Conserved quantity [hartree] -0.491122960477E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 516.246104 592.589225 MD| Energy drift per atom [K] 0.186734764696E+03 0.269334844534E+03 MD| Potential energy [hartree] -0.491154059271E+04 -0.491156353353E+04 MD| Kinetic energy [hartree] 0.310987944807E+00 0.373683840914E+00 MD| Temperature [K] 828.709779 995.779606 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02545278 -4911.5381930114 -4.91E+03 2 Broy./Diag. 0.40E+00 7.2 0.10838307 -4911.4480266159 9.02E-02 3 Broy./Diag. 0.40E+00 6.9 0.09824537 -4911.9606820455 -5.13E-01 4 Broy./Diag. 0.40E+00 8.1 0.03981161 -4911.4539617399 5.07E-01 5 Broy./Diag. 0.40E+00 7.3 0.02190920 -4911.5588710729 -1.05E-01 6 Broy./Diag. 0.40E+00 7.3 0.00396891 -4911.5408136671 1.81E-02 7 Broy./Diag. 0.40E+00 6.9 0.00366949 -4911.5481734370 -7.36E-03 8 Broy./Diag. 0.40E+00 7.3 0.00209074 -4911.5361930050 1.20E-02 9 Broy./Diag. 0.40E+00 7.3 0.00167625 -4911.5409585769 -4.77E-03 10 Broy./Diag. 0.40E+00 6.7 0.00099525 -4911.5434797129 -2.52E-03 11 Broy./Diag. 0.40E+00 7.1 0.00077507 -4911.5379596760 5.52E-03 12 Broy./Diag. 0.40E+00 7.1 0.00040036 -4911.5413424523 -3.38E-03 13 Broy./Diag. 0.40E+00 6.8 0.00029955 -4911.5411742108 1.68E-04 14 Broy./Diag. 0.40E+00 7.1 0.00014606 -4911.5401238841 1.05E-03 15 Broy./Diag. 0.40E+00 7.5 0.00016952 -4911.5396364060 4.87E-04 16 Broy./Diag. 0.40E+00 7.0 0.00023743 -4911.5403068323 -6.70E-04 17 Broy./Diag. 0.40E+00 7.0 0.00021811 -4911.5411761454 -8.69E-04 18 Broy./Diag. 0.40E+00 7.3 0.00014815 -4911.5396773243 1.50E-03 19 Broy./Diag. 0.40E+00 6.9 0.00011914 -4911.5398532993 -1.76E-04 20 Broy./Diag. 0.40E+00 6.9 0.00010976 -4911.5401573093 -3.04E-04 21 Broy./Diag. 0.40E+00 7.9 0.00005815 -4911.5401149825 4.23E-05 22 Broy./Diag. 0.40E+00 6.7 0.00005954 -4911.5398638261 2.51E-04 23 Broy./Diag. 0.40E+00 7.1 0.00006110 -4911.5397401888 1.24E-04 24 Broy./Diag. 0.40E+00 7.5 0.00005730 -4911.5401336711 -3.93E-04 25 Broy./Diag. 0.40E+00 7.8 0.00004050 -4911.5399641956 1.69E-04 26 Broy./Diag. 0.40E+00 7.2 0.00004872 -4911.5398228210 1.41E-04 27 Broy./Diag. 0.40E+00 7.0 0.00003662 -4911.5398150158 7.81E-06 28 Broy./Diag. 0.40E+00 7.1 0.00005040 -4911.5399531900 -1.38E-04 29 Broy./Diag. 0.40E+00 7.5 0.00003768 -4911.5399657670 -1.26E-05 30 Broy./Diag. 0.40E+00 7.1 0.00003322 -4911.5397133944 2.52E-04 31 Broy./Diag. 0.40E+00 7.0 0.00001854 -4911.5397989535 -8.56E-05 32 Broy./Diag. 0.40E+00 7.3 0.00001665 -4911.5398379864 -3.90E-05 33 Broy./Diag. 0.40E+00 7.1 0.00001235 -4911.5398232297 1.48E-05 34 Broy./Diag. 0.40E+00 7.1 0.00001895 -4911.5397623789 6.09E-05 35 Broy./Diag. 0.40E+00 7.1 0.00002271 -4911.5397633343 -9.55E-07 36 Broy./Diag. 0.40E+00 7.3 0.00002700 -4911.5398994310 -1.36E-04 37 Broy./Diag. 0.40E+00 7.3 0.00001366 -4911.5397827194 1.17E-04 38 Broy./Diag. 0.40E+00 7.3 0.00001273 -4911.5397506486 3.21E-05 39 Broy./Diag. 0.40E+00 7.1 0.00000824 -4911.5397535170 -2.87E-06 40 Broy./Diag. 0.40E+00 7.1 0.00000862 -4911.5397782397 -2.47E-05 41 Broy./Diag. 0.40E+00 6.9 0.00000686 -4911.5397746554 3.58E-06 42 Broy./Diag. 0.40E+00 7.1 0.00000909 -4911.5397333536 4.13E-05 43 Broy./Diag. 0.40E+00 6.7 0.00000761 -4911.5397708053 -3.75E-05 44 Broy./Diag. 0.40E+00 7.1 0.00000744 -4911.5397733398 -2.53E-06 45 Broy./Diag. 0.40E+00 7.1 0.00000603 -4911.5397552833 1.81E-05 46 Broy./Diag. 0.40E+00 7.3 0.00000664 -4911.5397341615 2.11E-05 47 Broy./Diag. 0.40E+00 7.3 0.00000620 -4911.5397375323 -3.37E-06 48 Broy./Diag. 0.40E+00 7.3 0.00000499 -4911.5397628381 -2.53E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000307 -4911.5397380046 2.48E-05 50 Broy./Diag. 0.40E+00 6.7 0.00000252 -4911.5397363301 1.67E-06 51 Broy./Diag. 0.40E+00 7.5 0.00000261 -4911.5397394512 -3.12E-06 52 Broy./Diag. 0.40E+00 7.1 0.00000302 -4911.5397445961 -5.14E-06 53 Broy./Diag. 0.40E+00 6.9 0.00000397 -4911.5397370390 7.56E-06 54 Broy./Diag. 0.40E+00 7.7 0.00000383 -4911.5397230161 1.40E-05 55 Broy./Diag. 0.40E+00 7.3 0.00000324 -4911.5397410736 -1.81E-05 56 Broy./Diag. 0.40E+00 7.7 0.00000193 -4911.5397371553 3.92E-06 57 Broy./Diag. 0.40E+00 6.9 0.00000133 -4911.5397318148 5.34E-06 58 Broy./Diag. 0.40E+00 7.1 0.00000098 -4911.5397286351 3.18E-06 *** SCF run converged in 58 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008294322354 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.34169055703069 Hartree energy: 1781.75259181102638 Exchange-correlation energy: -779.30152147220679 Electronic entropic energy: -0.24214997229747 Fermi energy: 0.08635458252026 Total energy: -4911.53972863512718 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.539722644053654 MD| *************************************************************************** MD| Step number 1207 MD| Time [fs] 2414.000000 MD| Conserved quantity [hartree] -0.491123080679E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 424.672673 592.450106 MD| Energy drift per atom [K] 0.184237594130E+03 0.269264341426E+03 MD| Potential energy [hartree] -0.491153972264E+04 -0.491156351380E+04 MD| Kinetic energy [hartree] 0.308915850804E+00 0.373630180608E+00 MD| Temperature [K] 823.188135 995.636614 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.03380114 -4911.5372995506 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.14338255 -4911.4166164321 1.21E-01 3 Broy./Diag. 0.40E+00 7.3 0.12968032 -4912.1511035798 -7.34E-01 4 Broy./Diag. 0.40E+00 7.1 0.03987554 -4911.4631655870 6.88E-01 5 Broy./Diag. 0.40E+00 6.9 0.02403622 -4911.5209073010 -5.77E-02 6 Broy./Diag. 0.40E+00 7.1 0.00315990 -4911.5457389421 -2.48E-02 7 Broy./Diag. 0.40E+00 7.4 0.00422331 -4911.5438567490 1.88E-03 8 Broy./Diag. 0.40E+00 7.3 0.00262331 -4911.5381418448 5.71E-03 9 Broy./Diag. 0.40E+00 7.2 0.00185512 -4911.5403912598 -2.25E-03 10 Broy./Diag. 0.40E+00 7.1 0.00117790 -4911.5423149409 -1.92E-03 11 Broy./Diag. 0.40E+00 6.8 0.00073606 -4911.5370961574 5.22E-03 12 Broy./Diag. 0.40E+00 7.2 0.00041073 -4911.5404471909 -3.35E-03 13 Broy./Diag. 0.40E+00 6.8 0.00028066 -4911.5408234630 -3.76E-04 14 Broy./Diag. 0.40E+00 7.3 0.00019304 -4911.5389942596 1.83E-03 15 Broy./Diag. 0.40E+00 6.9 0.00019280 -4911.5388925272 1.02E-04 16 Broy./Diag. 0.40E+00 7.1 0.00025416 -4911.5394872261 -5.95E-04 17 Broy./Diag. 0.40E+00 6.9 0.00027234 -4911.5404265950 -9.39E-04 18 Broy./Diag. 0.40E+00 7.5 0.00012324 -4911.5388226840 1.60E-03 19 Broy./Diag. 0.40E+00 7.5 0.00014935 -4911.5389198390 -9.72E-05 20 Broy./Diag. 0.40E+00 8.0 0.00012449 -4911.5395497826 -6.30E-04 21 Broy./Diag. 0.40E+00 6.7 0.00006580 -4911.5392001126 3.50E-04 22 Broy./Diag. 0.40E+00 7.5 0.00006154 -4911.5389913312 2.09E-04 23 Broy./Diag. 0.40E+00 6.7 0.00007360 -4911.5388900745 1.01E-04 24 Broy./Diag. 0.40E+00 7.3 0.00005170 -4911.5392984183 -4.08E-04 25 Broy./Diag. 0.40E+00 7.1 0.00004194 -4911.5391480500 1.50E-04 26 Broy./Diag. 0.40E+00 7.5 0.00005230 -4911.5389295433 2.19E-04 27 Broy./Diag. 0.40E+00 7.3 0.00004054 -4911.5390448217 -1.15E-04 28 Broy./Diag. 0.40E+00 7.3 0.00004865 -4911.5391232433 -7.84E-05 29 Broy./Diag. 0.40E+00 7.5 0.00004633 -4911.5391197598 3.48E-06 30 Broy./Diag. 0.40E+00 6.9 0.00003296 -4911.5388626580 2.57E-04 31 Broy./Diag. 0.40E+00 7.5 0.00002039 -4911.5389404699 -7.78E-05 32 Broy./Diag. 0.40E+00 6.9 0.00001583 -4911.5390194418 -7.90E-05 33 Broy./Diag. 0.40E+00 7.3 0.00001204 -4911.5389625506 5.69E-05 34 Broy./Diag. 0.40E+00 7.1 0.00001762 -4911.5389235084 3.90E-05 35 Broy./Diag. 0.40E+00 6.9 0.00002787 -4911.5389290692 -5.56E-06 36 Broy./Diag. 0.40E+00 7.5 0.00002712 -4911.5390621748 -1.33E-04 37 Broy./Diag. 0.40E+00 6.7 0.00001431 -4911.5389445549 1.18E-04 38 Broy./Diag. 0.40E+00 7.7 0.00001295 -4911.5388868863 5.77E-05 39 Broy./Diag. 0.40E+00 6.6 0.00000831 -4911.5389235574 -3.67E-05 40 Broy./Diag. 0.40E+00 6.8 0.00000817 -4911.5389319881 -8.43E-06 41 Broy./Diag. 0.40E+00 7.3 0.00000669 -4911.5389282588 3.73E-06 42 Broy./Diag. 0.40E+00 7.7 0.00000890 -4911.5388896571 3.86E-05 43 Broy./Diag. 0.40E+00 6.9 0.00000742 -4911.5389247635 -3.51E-05 44 Broy./Diag. 0.40E+00 7.3 0.00000628 -4911.5389388824 -1.41E-05 45 Broy./Diag. 0.40E+00 8.3 0.00000582 -4911.5388986391 4.02E-05 46 Broy./Diag. 0.40E+00 6.9 0.00000638 -4911.5388916029 7.04E-06 47 Broy./Diag. 0.40E+00 7.3 0.00000595 -4911.5388944479 -2.85E-06 48 Broy./Diag. 0.40E+00 7.3 0.00000538 -4911.5389195046 -2.51E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000267 -4911.5388931865 2.63E-05 50 Broy./Diag. 0.40E+00 7.2 0.00000219 -4911.5388883632 4.82E-06 51 Broy./Diag. 0.40E+00 7.1 0.00000225 -4911.5388979855 -9.62E-06 52 Broy./Diag. 0.40E+00 7.1 0.00000270 -4911.5388957511 2.23E-06 53 Broy./Diag. 0.40E+00 7.1 0.00000358 -4911.5388896782 6.07E-06 54 Broy./Diag. 0.40E+00 7.1 0.00000416 -4911.5388773502 1.23E-05 55 Broy./Diag. 0.40E+00 7.3 0.00000299 -4911.5388959466 -1.86E-05 56 Broy./Diag. 0.40E+00 6.9 0.00000200 -4911.5388934022 2.54E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000131 -4911.5388826244 1.08E-05 58 Broy./Diag. 0.40E+00 6.9 0.00000119 -4911.5388831878 -5.63E-07 59 Broy./Diag. 0.40E+00 7.1 0.00000162 -4911.5388839733 -7.85E-07 60 Broy./Diag. 0.40E+00 7.0 0.00000154 -4911.5388886175 -4.64E-06 61 Broy./Diag. 0.40E+00 6.9 0.00000133 -4911.5388792033 9.41E-06 62 Broy./Diag. 0.40E+00 6.8 0.00000132 -4911.5388804931 -1.29E-06 63 Broy./Diag. 0.40E+00 7.5 0.00000121 -4911.5388861430 -5.65E-06 64 Broy./Diag. 0.40E+00 6.9 0.00000108 -4911.5388820664 4.08E-06 65 Broy./Diag. 0.40E+00 7.7 0.00000120 -4911.5388799566 2.11E-06 66 Broy./Diag. 0.40E+00 7.3 0.00000102 -4911.5388770282 2.93E-06 67 Broy./Diag. 0.40E+00 6.9 0.00000069 -4911.5388819029 -4.87E-06 *** SCF run converged in 67 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008278205764 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.32226634179278 Hartree energy: 1781.76512286061961 Exchange-correlation energy: -779.29408290234710 Electronic entropic energy: -0.24184846960275 Fermi energy: 0.08629830638185 Total energy: -4911.53888190289945 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.538875406651641 MD| *************************************************************************** MD| Step number 1208 MD| Time [fs] 2416.000000 MD| Conserved quantity [hartree] -0.491121915907E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 489.445215 592.364837 MD| Energy drift per atom [K] 0.208435338084E+03 0.269213986291E+03 MD| Potential energy [hartree] -0.491153887541E+04 -0.491156349340E+04 MD| Kinetic energy [hartree] 0.319716341000E+00 0.373585549946E+00 MD| Temperature [K] 851.968903 995.517684 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.03655478 -4911.5368513633 -4.91E+03 2 Broy./Diag. 0.40E+00 7.5 0.17207306 -4911.4023525421 1.34E-01 3 Broy./Diag. 0.40E+00 7.2 0.16659680 -4912.2401267208 -8.38E-01 4 Broy./Diag. 0.40E+00 7.1 0.03894857 -4911.4618348679 7.78E-01 5 Broy./Diag. 0.40E+00 7.3 0.02589082 -4911.4999184329 -3.81E-02 6 Broy./Diag. 0.40E+00 7.1 0.00305078 -4911.5464039312 -4.65E-02 7 Broy./Diag. 0.40E+00 6.9 0.00376486 -4911.5445858548 1.82E-03 8 Broy./Diag. 0.40E+00 7.1 0.00283123 -4911.5343816288 1.02E-02 9 Broy./Diag. 0.40E+00 7.1 0.00156511 -4911.5388685153 -4.49E-03 10 Broy./Diag. 0.40E+00 6.9 0.00088413 -4911.5421097582 -3.24E-03 11 Broy./Diag. 0.40E+00 7.2 0.00046427 -4911.5386374647 3.47E-03 12 Broy./Diag. 0.40E+00 6.9 0.00040485 -4911.5397403518 -1.10E-03 13 Broy./Diag. 0.40E+00 6.5 0.00018875 -4911.5396596950 8.07E-05 14 Broy./Diag. 0.40E+00 7.1 0.00020984 -4911.5384476457 1.21E-03 15 Broy./Diag. 0.40E+00 7.3 0.00016116 -4911.5387357323 -2.88E-04 16 Broy./Diag. 0.40E+00 6.9 0.00022345 -4911.5393068970 -5.71E-04 17 Broy./Diag. 0.40E+00 7.1 0.00023327 -4911.5396245435 -3.18E-04 18 Broy./Diag. 0.40E+00 7.4 0.00013861 -4911.5383251901 1.30E-03 19 Broy./Diag. 0.40E+00 7.5 0.00011979 -4911.5385139120 -1.89E-04 20 Broy./Diag. 0.40E+00 7.1 0.00008469 -4911.5389507694 -4.37E-04 21 Broy./Diag. 0.40E+00 7.3 0.00006750 -4911.5386295706 3.21E-04 22 Broy./Diag. 0.40E+00 6.9 0.00003917 -4911.5384528418 1.77E-04 23 Broy./Diag. 0.40E+00 7.5 0.00007906 -4911.5385262244 -7.34E-05 24 Broy./Diag. 0.40E+00 7.1 0.00005153 -4911.5389305563 -4.04E-04 25 Broy./Diag. 0.40E+00 7.1 0.00004666 -4911.5386075139 3.23E-04 26 Broy./Diag. 0.40E+00 7.1 0.00004383 -4911.5384757882 1.32E-04 27 Broy./Diag. 0.40E+00 7.3 0.00004437 -4911.5386382489 -1.62E-04 28 Broy./Diag. 0.40E+00 6.7 0.00002404 -4911.5386474055 -9.16E-06 29 Broy./Diag. 0.40E+00 6.9 0.00003034 -4911.5385686565 7.87E-05 30 Broy./Diag. 0.40E+00 6.9 0.00002190 -4911.5384292715 1.39E-04 31 Broy./Diag. 0.40E+00 7.2 0.00002275 -4911.5385525203 -1.23E-04 32 Broy./Diag. 0.40E+00 6.9 0.00001764 -4911.5385892974 -3.68E-05 33 Broy./Diag. 0.40E+00 7.1 0.00002044 -4911.5384815850 1.08E-04 34 Broy./Diag. 0.40E+00 7.3 0.00001504 -4911.5384797380 1.85E-06 35 Broy./Diag. 0.40E+00 7.3 0.00002306 -4911.5385298745 -5.01E-05 36 Broy./Diag. 0.40E+00 7.9 0.00001720 -4911.5385859622 -5.61E-05 37 Broy./Diag. 0.40E+00 7.1 0.00001469 -4911.5384657223 1.20E-04 38 Broy./Diag. 0.40E+00 6.9 0.00001113 -4911.5384467686 1.90E-05 39 Broy./Diag. 0.40E+00 6.9 0.00001105 -4911.5385023407 -5.56E-05 40 Broy./Diag. 0.40E+00 7.1 0.00000702 -4911.5384855977 1.67E-05 41 Broy./Diag. 0.40E+00 6.9 0.00000799 -4911.5384621378 2.35E-05 42 Broy./Diag. 0.40E+00 7.1 0.00000856 -4911.5384464111 1.57E-05 43 Broy./Diag. 0.40E+00 7.7 0.00000943 -4911.5385012406 -5.48E-05 44 Broy./Diag. 0.40E+00 7.8 0.00000698 -4911.5384941695 7.07E-06 45 Broy./Diag. 0.40E+00 7.3 0.00000842 -4911.5384420096 5.22E-05 46 Broy./Diag. 0.40E+00 7.3 0.00000533 -4911.5384528867 -1.09E-05 47 Broy./Diag. 0.40E+00 6.7 0.00000544 -4911.5384647600 -1.19E-05 48 Broy./Diag. 0.40E+00 7.5 0.00000364 -4911.5384712569 -6.50E-06 49 Broy./Diag. 0.40E+00 7.1 0.00000232 -4911.5384466046 2.47E-05 50 Broy./Diag. 0.40E+00 7.3 0.00000294 -4911.5384498817 -3.28E-06 51 Broy./Diag. 0.40E+00 7.0 0.00000471 -4911.5384678888 -1.80E-05 52 Broy./Diag. 0.40E+00 7.5 0.00000355 -4911.5384546314 1.33E-05 53 Broy./Diag. 0.40E+00 6.6 0.00000388 -4911.5384429607 1.17E-05 54 Broy./Diag. 0.40E+00 6.7 0.00000376 -4911.5384407630 2.20E-06 55 Broy./Diag. 0.40E+00 7.3 0.00000221 -4911.5384604611 -1.97E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000180 -4911.5384517165 8.74E-06 57 Broy./Diag. 0.40E+00 7.2 0.00000214 -4911.5384412271 1.05E-05 58 Broy./Diag. 0.40E+00 6.9 0.00000150 -4911.5384455835 -4.36E-06 59 Broy./Diag. 0.40E+00 7.1 0.00000202 -4911.5384467643 -1.18E-06 60 Broy./Diag. 0.40E+00 7.3 0.00000212 -4911.5384492122 -2.45E-06 61 Broy./Diag. 0.40E+00 7.7 0.00000132 -4911.5384385688 1.06E-05 62 Broy./Diag. 0.40E+00 6.8 0.00000174 -4911.5384429618 -4.39E-06 63 Broy./Diag. 0.40E+00 6.5 0.00000196 -4911.5384490841 -6.12E-06 64 Broy./Diag. 0.40E+00 6.9 0.00000121 -4911.5384426021 6.48E-06 65 Broy./Diag. 0.40E+00 7.1 0.00000086 -4911.5384412107 1.39E-06 *** SCF run converged in 65 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008256473685 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.30021364155164 Hartree energy: 1781.77887307943547 Exchange-correlation energy: -779.28562423606661 Electronic entropic energy: -0.24156374370336 Fermi energy: 0.08624021753987 Total energy: -4911.53844121073962 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.538437116872956 MD| *************************************************************************** MD| Step number 1209 MD| Time [fs] 2418.000000 MD| Conserved quantity [hartree] -0.491122003307E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 471.471730 592.264843 MD| Energy drift per atom [K] 0.206619616483E+03 0.269162212619E+03 MD| Potential energy [hartree] -0.491153843712E+04 -0.491156347268E+04 MD| Kinetic energy [hartree] 0.318404042857E+00 0.373539907673E+00 MD| Temperature [K] 848.471937 995.396058 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.04042407 -4911.5364547633 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.20826667 -4911.4124786829 1.24E-01 3 Broy./Diag. 0.40E+00 7.3 0.19808386 -4912.2646127225 -8.52E-01 4 Broy./Diag. 0.40E+00 7.2 0.03898913 -4911.4480061936 8.17E-01 5 Broy./Diag. 0.40E+00 7.3 0.02704165 -4911.5017240252 -5.37E-02 6 Broy./Diag. 0.40E+00 7.3 0.00424448 -4911.5475584299 -4.58E-02 7 Broy./Diag. 0.40E+00 7.1 0.00287489 -4911.5420951920 5.46E-03 8 Broy./Diag. 0.40E+00 6.9 0.00263368 -4911.5403136377 1.78E-03 9 Broy./Diag. 0.40E+00 6.8 0.00158149 -4911.5399375522 3.76E-04 10 Broy./Diag. 0.40E+00 7.1 0.00094871 -4911.5390935262 8.44E-04 11 Broy./Diag. 0.40E+00 7.1 0.00090083 -4911.5422808594 -3.19E-03 12 Broy./Diag. 0.40E+00 6.6 0.00051992 -4911.5383597779 3.92E-03 13 Broy./Diag. 0.40E+00 6.7 0.00039855 -4911.5389386865 -5.79E-04 14 Broy./Diag. 0.40E+00 7.4 0.00019349 -4911.5394035254 -4.65E-04 15 Broy./Diag. 0.40E+00 7.3 0.00027250 -4911.5387814051 6.22E-04 16 Broy./Diag. 0.40E+00 7.0 0.00020432 -4911.5387350394 4.64E-05 17 Broy./Diag. 0.40E+00 7.2 0.00031452 -4911.5386116026 1.23E-04 18 Broy./Diag. 0.40E+00 7.1 0.00030520 -4911.5395505455 -9.39E-04 19 Broy./Diag. 0.40E+00 7.7 0.00018234 -4911.5386268477 9.24E-04 20 Broy./Diag. 0.40E+00 7.0 0.00007673 -4911.5384016538 2.25E-04 21 Broy./Diag. 0.40E+00 7.4 0.00010792 -4911.5386648070 -2.63E-04 22 Broy./Diag. 0.40E+00 7.5 0.00010176 -4911.5385959426 6.89E-05 23 Broy./Diag. 0.40E+00 6.7 0.00007586 -4911.5384440412 1.52E-04 24 Broy./Diag. 0.40E+00 7.3 0.00011745 -4911.5383086690 1.35E-04 25 Broy./Diag. 0.40E+00 6.9 0.00012184 -4911.5385430455 -2.34E-04 26 Broy./Diag. 0.40E+00 8.4 0.00008838 -4911.5386703917 -1.27E-04 27 Broy./Diag. 0.40E+00 7.5 0.00005944 -4911.5381928842 4.78E-04 28 Broy./Diag. 0.40E+00 8.1 0.00008293 -4911.5383200879 -1.27E-04 29 Broy./Diag. 0.40E+00 8.8 0.00003859 -4911.5384137059 -9.36E-05 30 Broy./Diag. 0.40E+00 7.5 0.00003812 -4911.5383493161 6.44E-05 31 Broy./Diag. 0.40E+00 11.3 0.00002761 -4911.5382465509 1.03E-04 32 Broy./Diag. 0.40E+00 8.3 0.00003167 -4911.5382208150 2.57E-05 33 Broy./Diag. 0.40E+00 7.4 0.00002988 -4911.5383606713 -1.40E-04 34 Broy./Diag. 0.40E+00 7.3 0.00004313 -4911.5382137649 1.47E-04 35 Broy./Diag. 0.40E+00 7.1 0.00003128 -4911.5381470965 6.67E-05 36 Broy./Diag. 0.40E+00 8.4 0.00003597 -4911.5382065353 -5.94E-05 37 Broy./Diag. 0.40E+00 7.5 0.00002299 -4911.5382706307 -6.41E-05 38 Broy./Diag. 0.40E+00 8.0 0.00002163 -4911.5382318214 3.88E-05 39 Broy./Diag. 0.40E+00 9.2 0.00001225 -4911.5381303686 1.01E-04 40 Broy./Diag. 0.40E+00 7.0 0.00001735 -4911.5381825885 -5.22E-05 41 Broy./Diag. 0.40E+00 7.6 0.00001722 -4911.5381930467 -1.05E-05 42 Broy./Diag. 0.40E+00 10.3 0.00001613 -4911.5381475620 4.55E-05 43 Broy./Diag. 0.40E+00 7.4 0.00001439 -4911.5381106938 3.69E-05 44 Broy./Diag. 0.40E+00 7.1 0.00001822 -4911.5381325546 -2.19E-05 45 Broy./Diag. 0.40E+00 7.8 0.00001224 -4911.5382161718 -8.36E-05 46 Broy./Diag. 0.40E+00 7.1 0.00001088 -4911.5381255879 9.06E-05 47 Broy./Diag. 0.40E+00 8.4 0.00001047 -4911.5381141325 1.15E-05 48 Broy./Diag. 0.40E+00 8.7 0.00000807 -4911.5381340811 -1.99E-05 49 Broy./Diag. 0.40E+00 7.2 0.00000634 -4911.5381409340 -6.85E-06 50 Broy./Diag. 0.40E+00 9.6 0.00000648 -4911.5381236373 1.73E-05 51 Broy./Diag. 0.40E+00 8.9 0.00000556 -4911.5380957559 2.79E-05 52 Broy./Diag. 0.40E+00 7.1 0.00000740 -4911.5381329333 -3.72E-05 53 Broy./Diag. 0.40E+00 6.7 0.00000880 -4911.5381321155 8.18E-07 54 Broy./Diag. 0.40E+00 7.5 0.00000622 -4911.5381066092 2.55E-05 55 Broy./Diag. 0.40E+00 7.1 0.00000553 -4911.5380987847 7.82E-06 56 Broy./Diag. 0.40E+00 6.7 0.00000456 -4911.5381094164 -1.06E-05 57 Broy./Diag. 0.40E+00 7.3 0.00000270 -4911.5381206418 -1.12E-05 58 Broy./Diag. 0.40E+00 6.9 0.00000255 -4911.5380982980 2.23E-05 59 Broy./Diag. 0.40E+00 8.0 0.00000383 -4911.5380983728 -7.48E-08 60 Broy./Diag. 0.40E+00 7.5 0.00000335 -4911.5381052527 -6.88E-06 61 Broy./Diag. 0.40E+00 7.3 0.00000391 -4911.5381056187 -3.66E-07 62 Broy./Diag. 0.40E+00 7.1 0.00000324 -4911.5380957923 9.83E-06 63 Broy./Diag. 0.40E+00 7.5 0.00000218 -4911.5380876922 8.10E-06 64 Broy./Diag. 0.40E+00 7.1 0.00000212 -4911.5381038681 -1.62E-05 65 Broy./Diag. 0.40E+00 7.3 0.00000261 -4911.5381001480 3.72E-06 66 Broy./Diag. 0.40E+00 7.3 0.00000143 -4911.5380929324 7.22E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000181 -4911.5380918066 1.13E-06 68 Broy./Diag. 0.40E+00 6.9 0.00000173 -4911.5380947677 -2.96E-06 69 Broy./Diag. 0.40E+00 7.4 0.00000101 -4911.5380974454 -2.68E-06 70 Broy./Diag. 0.40E+00 6.9 0.00000102 -4911.5380871942 1.03E-05 71 Broy./Diag. 0.40E+00 7.3 0.00000204 -4911.5380894714 -2.28E-06 72 Broy./Diag. 0.40E+00 7.1 0.00000118 -4911.5380938606 -4.39E-06 73 Broy./Diag. 0.40E+00 7.1 0.00000134 -4911.5380924481 1.41E-06 74 Broy./Diag. 0.40E+00 7.3 0.00000105 -4911.5380887229 3.73E-06 75 Broy./Diag. 0.40E+00 7.5 0.00000062 -4911.5380870244 1.70E-06 *** SCF run converged in 75 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008237255244 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.28392489536282 Hartree energy: 1781.78891051822029 Exchange-correlation energy: -779.27932910527750 Electronic entropic energy: -0.24125321952655 Fermi energy: 0.08619576213256 Total energy: -4911.53808702444530 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.538083780839770 MD| *************************************************************************** MD| Step number 1210 MD| Time [fs] 2420.000000 MD| Conserved quantity [hartree] -0.491122363050E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 571.318647 592.247532 MD| Energy drift per atom [K] 0.199146094320E+03 0.269104348058E+03 MD| Potential energy [hartree] -0.491153808378E+04 -0.491156345170E+04 MD| Kinetic energy [hartree] 0.314453282596E+00 0.373491075752E+00 MD| Temperature [K] 837.944089 995.265932 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.04194753 -4911.5354107355 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.21049259 -4911.4357567118 9.97E-02 3 Broy./Diag. 0.40E+00 7.1 0.20267826 -4912.2086184636 -7.73E-01 4 Broy./Diag. 0.40E+00 6.9 0.04062441 -4911.4232695240 7.85E-01 5 Broy./Diag. 0.40E+00 7.1 0.02446145 -4911.5158113644 -9.25E-02 6 Broy./Diag. 0.40E+00 7.2 0.00641115 -4911.5487226341 -3.29E-02 7 Broy./Diag. 0.40E+00 7.3 0.00380370 -4911.5374713400 1.13E-02 8 Broy./Diag. 0.40E+00 7.1 0.00279839 -4911.5456703862 -8.20E-03 9 Broy./Diag. 0.40E+00 7.1 0.00179735 -4911.5400178684 5.65E-03 10 Broy./Diag. 0.40E+00 7.4 0.00158797 -4911.5372352287 2.78E-03 11 Broy./Diag. 0.40E+00 7.3 0.00123850 -4911.5445995828 -7.36E-03 12 Broy./Diag. 0.40E+00 7.6 0.00072265 -4911.5382575066 6.34E-03 13 Broy./Diag. 0.40E+00 6.9 0.00051243 -4911.5387932073 -5.36E-04 14 Broy./Diag. 0.40E+00 7.3 0.00028219 -4911.5386497170 1.43E-04 15 Broy./Diag. 0.40E+00 7.1 0.00036006 -4911.5387329842 -8.33E-05 16 Broy./Diag. 0.40E+00 7.1 0.00024402 -4911.5384192230 3.14E-04 17 Broy./Diag. 0.40E+00 7.1 0.00035680 -4911.5376125910 8.07E-04 18 Broy./Diag. 0.40E+00 6.7 0.00034506 -4911.5392626729 -1.65E-03 19 Broy./Diag. 0.40E+00 6.9 0.00025038 -4911.5379518312 1.31E-03 20 Broy./Diag. 0.40E+00 7.2 0.00012331 -4911.5379246191 2.72E-05 21 Broy./Diag. 0.40E+00 7.7 0.00016793 -4911.5378410080 8.36E-05 22 Broy./Diag. 0.40E+00 7.1 0.00010123 -4911.5378669360 -2.59E-05 23 Broy./Diag. 0.40E+00 7.1 0.00009903 -4911.5379523108 -8.54E-05 24 Broy./Diag. 0.40E+00 7.3 0.00011168 -4911.5374557318 4.97E-04 25 Broy./Diag. 0.40E+00 6.8 0.00013638 -4911.5377714488 -3.16E-04 26 Broy./Diag. 0.40E+00 7.2 0.00007927 -4911.5378501384 -7.87E-05 27 Broy./Diag. 0.40E+00 7.3 0.00008784 -4911.5375180258 3.32E-04 28 Broy./Diag. 0.40E+00 7.1 0.00008230 -4911.5375368864 -1.89E-05 29 Broy./Diag. 0.40E+00 7.1 0.00007054 -4911.5374430997 9.38E-05 30 Broy./Diag. 0.40E+00 7.1 0.00005479 -4911.5376665262 -2.23E-04 31 Broy./Diag. 0.40E+00 6.9 0.00004289 -4911.5374174264 2.49E-04 32 Broy./Diag. 0.40E+00 7.4 0.00003223 -4911.5373885803 2.88E-05 33 Broy./Diag. 0.40E+00 7.5 0.00003195 -4911.5374673504 -7.88E-05 34 Broy./Diag. 0.40E+00 6.9 0.00004043 -4911.5373784754 8.89E-05 35 Broy./Diag. 0.40E+00 7.3 0.00003811 -4911.5373920373 -1.36E-05 36 Broy./Diag. 0.40E+00 7.3 0.00004150 -4911.5372692475 1.23E-04 37 Broy./Diag. 0.40E+00 7.0 0.00003198 -4911.5374382196 -1.69E-04 38 Broy./Diag. 0.40E+00 6.9 0.00003000 -4911.5373761342 6.21E-05 39 Broy./Diag. 0.40E+00 7.2 0.00001808 -4911.5372771187 9.90E-05 40 Broy./Diag. 0.40E+00 7.3 0.00001865 -4911.5373218215 -4.47E-05 41 Broy./Diag. 0.40E+00 7.3 0.00001828 -4911.5372897000 3.21E-05 42 Broy./Diag. 0.40E+00 7.3 0.00001769 -4911.5373202195 -3.05E-05 43 Broy./Diag. 0.40E+00 6.9 0.00001493 -4911.5372318137 8.84E-05 44 Broy./Diag. 0.40E+00 6.7 0.00001986 -4911.5372555108 -2.37E-05 45 Broy./Diag. 0.40E+00 6.9 0.00001606 -4911.5373274502 -7.19E-05 46 Broy./Diag. 0.40E+00 7.5 0.00001521 -4911.5372313248 9.61E-05 47 Broy./Diag. 0.40E+00 7.1 0.00001248 -4911.5372456433 -1.43E-05 48 Broy./Diag. 0.40E+00 7.3 0.00001144 -4911.5372242866 2.14E-05 49 Broy./Diag. 0.40E+00 7.2 0.00000881 -4911.5372693467 -4.51E-05 50 Broy./Diag. 0.40E+00 7.1 0.00000760 -4911.5372360985 3.32E-05 51 Broy./Diag. 0.40E+00 6.9 0.00000628 -4911.5372077179 2.84E-05 52 Broy./Diag. 0.40E+00 6.7 0.00000788 -4911.5372415141 -3.38E-05 53 Broy./Diag. 0.40E+00 7.1 0.00000780 -4911.5372238890 1.76E-05 54 Broy./Diag. 0.40E+00 7.1 0.00000778 -4911.5372282504 -4.36E-06 55 Broy./Diag. 0.40E+00 6.9 0.00000760 -4911.5371929391 3.53E-05 56 Broy./Diag. 0.40E+00 7.3 0.00000670 -4911.5372176403 -2.47E-05 57 Broy./Diag. 0.40E+00 6.7 0.00000435 -4911.5372321909 -1.46E-05 58 Broy./Diag. 0.40E+00 7.8 0.00000434 -4911.5372008829 3.13E-05 59 Broy./Diag. 0.40E+00 6.9 0.00000312 -4911.5372066473 -5.76E-06 60 Broy./Diag. 0.40E+00 7.1 0.00000382 -4911.5372020471 4.60E-06 61 Broy./Diag. 0.40E+00 7.0 0.00000466 -4911.5372139459 -1.19E-05 62 Broy./Diag. 0.40E+00 7.3 0.00000384 -4911.5371972054 1.67E-05 63 Broy./Diag. 0.40E+00 7.1 0.00000318 -4911.5371882161 8.99E-06 64 Broy./Diag. 0.40E+00 7.0 0.00000421 -4911.5372083242 -2.01E-05 65 Broy./Diag. 0.40E+00 7.3 0.00000244 -4911.5371986005 9.72E-06 66 Broy./Diag. 0.40E+00 8.0 0.00000227 -4911.5371982930 3.08E-07 67 Broy./Diag. 0.40E+00 7.3 0.00000253 -4911.5371894944 8.80E-06 68 Broy./Diag. 0.40E+00 7.5 0.00000207 -4911.5371970281 -7.53E-06 69 Broy./Diag. 0.40E+00 7.1 0.00000136 -4911.5371985159 -1.49E-06 70 Broy./Diag. 0.40E+00 7.3 0.00000219 -4911.5371877733 1.07E-05 71 Broy./Diag. 0.40E+00 6.9 0.00000137 -4911.5371916088 -3.84E-06 72 Broy./Diag. 0.40E+00 7.0 0.00000178 -4911.5371903985 1.21E-06 73 Broy./Diag. 0.40E+00 7.1 0.00000199 -4911.5371954776 -5.08E-06 74 Broy./Diag. 0.40E+00 7.1 0.00000150 -4911.5371874870 7.99E-06 75 Broy./Diag. 0.40E+00 7.3 0.00000091 -4911.5371860473 1.44E-06 *** SCF run converged in 75 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008224915806 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.27490235525465 Hartree energy: 1781.79460532330518 Exchange-correlation energy: -779.27546892690418 Electronic entropic energy: -0.24088456884050 Fermi energy: 0.08616806759448 Total energy: -4911.53718604730329 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.537181810231232 MD| *************************************************************************** MD| Step number 1211 MD| Time [fs] 2422.000000 MD| Conserved quantity [hartree] -0.491120669195E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 544.948314 592.208474 MD| Energy drift per atom [K] 0.234335327115E+03 0.269075637058E+03 MD| Potential energy [hartree] -0.491153718181E+04 -0.491156343000E+04 MD| Kinetic energy [hartree] 0.330489857943E+00 0.373455566902E+00 MD| Temperature [K] 880.677793 995.171309 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.04181430 -4911.5331638036 -4.91E+03 2 Broy./Diag. 0.40E+00 7.5 0.20294734 -4911.4376625111 9.55E-02 3 Broy./Diag. 0.40E+00 6.9 0.20068182 -4912.1779478424 -7.40E-01 4 Broy./Diag. 0.40E+00 7.3 0.04586864 -4911.3901705700 7.88E-01 5 Broy./Diag. 0.40E+00 7.3 0.02516652 -4911.5193774046 -1.29E-01 6 Broy./Diag. 0.40E+00 7.1 0.00850891 -4911.5464215748 -2.70E-02 7 Broy./Diag. 0.40E+00 7.8 0.00419543 -4911.5314763615 1.49E-02 8 Broy./Diag. 0.40E+00 6.9 0.00276105 -4911.5440230544 -1.25E-02 9 Broy./Diag. 0.40E+00 7.1 0.00186046 -4911.5394536705 4.57E-03 10 Broy./Diag. 0.40E+00 7.0 0.00197306 -4911.5336905322 5.76E-03 11 Broy./Diag. 0.40E+00 7.4 0.00146034 -4911.5440551000 -1.04E-02 12 Broy./Diag. 0.40E+00 7.1 0.00089437 -4911.5365226669 7.53E-03 13 Broy./Diag. 0.40E+00 7.1 0.00055885 -4911.5371607715 -6.38E-04 14 Broy./Diag. 0.40E+00 7.5 0.00032817 -4911.5365330168 6.28E-04 15 Broy./Diag. 0.40E+00 6.5 0.00038132 -4911.5368410976 -3.08E-04 16 Broy./Diag. 0.40E+00 7.3 0.00029606 -4911.5367768153 6.43E-05 17 Broy./Diag. 0.40E+00 7.3 0.00036260 -4911.5355341718 1.24E-03 18 Broy./Diag. 0.40E+00 7.1 0.00037266 -4911.5372966342 -1.76E-03 19 Broy./Diag. 0.40E+00 7.1 0.00027750 -4911.5359739013 1.32E-03 20 Broy./Diag. 0.40E+00 6.9 0.00015953 -4911.5360349459 -6.10E-05 21 Broy./Diag. 0.40E+00 6.7 0.00020120 -4911.5358440518 1.91E-04 22 Broy./Diag. 0.40E+00 7.1 0.00013320 -4911.5357695969 7.45E-05 23 Broy./Diag. 0.40E+00 7.3 0.00011168 -4911.5360766317 -3.07E-04 24 Broy./Diag. 0.40E+00 6.6 0.00011308 -4911.5354449805 6.32E-04 25 Broy./Diag. 0.40E+00 7.3 0.00013123 -4911.5357488101 -3.04E-04 26 Broy./Diag. 0.40E+00 7.1 0.00007836 -4911.5357759958 -2.72E-05 27 Broy./Diag. 0.40E+00 7.3 0.00010878 -4911.5355443710 2.32E-04 28 Broy./Diag. 0.40E+00 8.1 0.00009967 -4911.5355456054 -1.23E-06 29 Broy./Diag. 0.40E+00 7.1 0.00009462 -4911.5353031668 2.42E-04 30 Broy./Diag. 0.40E+00 7.1 0.00007292 -4911.5357101381 -4.07E-04 31 Broy./Diag. 0.40E+00 7.3 0.00005484 -4911.5353746539 3.35E-04 32 Broy./Diag. 0.40E+00 7.3 0.00003303 -4911.5353536059 2.10E-05 33 Broy./Diag. 0.40E+00 7.1 0.00003719 -4911.5353891469 -3.55E-05 34 Broy./Diag. 0.40E+00 7.4 0.00004583 -4911.5353224812 6.67E-05 35 Broy./Diag. 0.40E+00 6.8 0.00004482 -4911.5354049974 -8.25E-05 36 Broy./Diag. 0.40E+00 6.9 0.00004703 -4911.5351852092 2.20E-04 37 Broy./Diag. 0.40E+00 7.7 0.00004430 -4911.5353832149 -1.98E-04 38 Broy./Diag. 0.40E+00 7.3 0.00003534 -4911.5353163733 6.68E-05 39 Broy./Diag. 0.40E+00 7.1 0.00002026 -4911.5352336803 8.27E-05 40 Broy./Diag. 0.40E+00 7.4 0.00002247 -4911.5352648936 -3.12E-05 41 Broy./Diag. 0.40E+00 7.1 0.00002186 -4911.5352008298 6.41E-05 42 Broy./Diag. 0.40E+00 7.4 0.00001858 -4911.5352758612 -7.50E-05 43 Broy./Diag. 0.40E+00 7.6 0.00001577 -4911.5351774388 9.84E-05 44 Broy./Diag. 0.40E+00 7.1 0.00001958 -4911.5351929137 -1.55E-05 45 Broy./Diag. 0.40E+00 7.3 0.00001803 -4911.5352371944 -4.43E-05 46 Broy./Diag. 0.40E+00 6.9 0.00001661 -4911.5351628808 7.43E-05 47 Broy./Diag. 0.40E+00 6.8 0.00001749 -4911.5351961018 -3.32E-05 48 Broy./Diag. 0.40E+00 7.3 0.00001460 -4911.5351369238 5.92E-05 49 Broy./Diag. 0.40E+00 7.2 0.00001019 -4911.5352013545 -6.44E-05 50 Broy./Diag. 0.40E+00 7.0 0.00000849 -4911.5351633128 3.80E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000723 -4911.5351408720 2.24E-05 52 Broy./Diag. 0.40E+00 7.1 0.00000651 -4911.5351640908 -2.32E-05 53 Broy./Diag. 0.40E+00 7.1 0.00001028 -4911.5351390521 2.50E-05 54 Broy./Diag. 0.40E+00 7.1 0.00000881 -4911.5351673998 -2.83E-05 55 Broy./Diag. 0.40E+00 7.5 0.00000826 -4911.5351149122 5.25E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000802 -4911.5351428622 -2.80E-05 57 Broy./Diag. 0.40E+00 7.4 0.00000610 -4911.5351546620 -1.18E-05 58 Broy./Diag. 0.40E+00 7.1 0.00000384 -4911.5351239560 3.07E-05 59 Broy./Diag. 0.40E+00 7.3 0.00000422 -4911.5351340902 -1.01E-05 60 Broy./Diag. 0.40E+00 6.7 0.00000384 -4911.5351208161 1.33E-05 61 Broy./Diag. 0.40E+00 7.4 0.00000433 -4911.5351373341 -1.65E-05 62 Broy./Diag. 0.40E+00 6.8 0.00000389 -4911.5351199951 1.73E-05 63 Broy./Diag. 0.40E+00 6.7 0.00000382 -4911.5351124811 7.51E-06 64 Broy./Diag. 0.40E+00 7.2 0.00000342 -4911.5351302187 -1.77E-05 65 Broy./Diag. 0.40E+00 7.8 0.00000387 -4911.5351167239 1.35E-05 66 Broy./Diag. 0.40E+00 7.1 0.00000283 -4911.5351240625 -7.34E-06 67 Broy./Diag. 0.40E+00 7.0 0.00000268 -4911.5351094517 1.46E-05 68 Broy./Diag. 0.40E+00 7.1 0.00000213 -4911.5351185766 -9.12E-06 69 Broy./Diag. 0.40E+00 7.3 0.00000150 -4911.5351188569 -2.80E-07 70 Broy./Diag. 0.40E+00 7.3 0.00000159 -4911.5351093661 9.49E-06 71 Broy./Diag. 0.40E+00 7.1 0.00000192 -4911.5351145621 -5.20E-06 72 Broy./Diag. 0.40E+00 7.1 0.00000201 -4911.5351091941 5.37E-06 73 Broy./Diag. 0.40E+00 7.1 0.00000228 -4911.5351181595 -8.97E-06 74 Broy./Diag. 0.40E+00 7.7 0.00000172 -4911.5351077361 1.04E-05 75 Broy./Diag. 0.40E+00 6.9 0.00000112 -4911.5351070304 7.06E-07 76 Broy./Diag. 0.40E+00 7.3 0.00000104 -4911.5351127494 -5.72E-06 77 Broy./Diag. 0.40E+00 7.1 0.00000102 -4911.5351078033 4.95E-06 78 Broy./Diag. 0.40E+00 7.3 0.00000089 -4911.5351094123 -1.61E-06 *** SCF run converged in 78 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008219788686 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.27278005328571 Hartree energy: 1781.79650368509328 Exchange-correlation energy: -779.27357637876491 Electronic entropic energy: -0.24047643534317 Fermi energy: 0.08615149861326 Total energy: -4911.53510941225250 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.535102129986626 MD| *************************************************************************** MD| Step number 1212 MD| Time [fs] 2424.000000 MD| Conserved quantity [hartree] -0.491120479215E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 568.628797 592.189018 MD| Energy drift per atom [K] 0.238282098775E+03 0.269050229849E+03 MD| Potential energy [hartree] -0.491153510213E+04 -0.491156340663E+04 MD| Kinetic energy [hartree] 0.330309979650E+00 0.373419968232E+00 MD| Temperature [K] 880.198460 995.076447 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.03981236 -4911.5301399103 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.17445979 -4911.4633453467 6.68E-02 3 Broy./Diag. 0.40E+00 7.1 0.17736280 -4912.0471389042 -5.84E-01 4 Broy./Diag. 0.40E+00 6.9 0.04624613 -4911.3730704386 6.74E-01 5 Broy./Diag. 0.40E+00 6.9 0.02385247 -4911.5376982325 -1.65E-01 6 Broy./Diag. 0.40E+00 7.3 0.00969748 -4911.5393003783 -1.60E-03 7 Broy./Diag. 0.40E+00 7.5 0.00412360 -4911.5251364370 1.42E-02 8 Broy./Diag. 0.40E+00 7.1 0.00269562 -4911.5426711655 -1.75E-02 9 Broy./Diag. 0.40E+00 7.2 0.00184978 -4911.5371861246 5.49E-03 10 Broy./Diag. 0.40E+00 7.3 0.00191797 -4911.5307124515 6.47E-03 11 Broy./Diag. 0.40E+00 8.3 0.00139187 -4911.5399000053 -9.19E-03 12 Broy./Diag. 0.40E+00 7.1 0.00089781 -4911.5338439075 6.06E-03 13 Broy./Diag. 0.40E+00 7.5 0.00060167 -4911.5341895095 -3.46E-04 14 Broy./Diag. 0.40E+00 6.9 0.00035336 -4911.5334901875 6.99E-04 15 Broy./Diag. 0.40E+00 6.9 0.00038836 -4911.5339555484 -4.65E-04 16 Broy./Diag. 0.40E+00 7.7 0.00032429 -4911.5339104814 4.51E-05 17 Broy./Diag. 0.40E+00 7.1 0.00035718 -4911.5326432460 1.27E-03 18 Broy./Diag. 0.40E+00 7.1 0.00037189 -4911.5341801722 -1.54E-03 19 Broy./Diag. 0.40E+00 7.1 0.00027323 -4911.5330143248 1.17E-03 20 Broy./Diag. 0.40E+00 7.5 0.00016317 -4911.5330798372 -6.55E-05 21 Broy./Diag. 0.40E+00 7.5 0.00020007 -4911.5328435738 2.36E-04 22 Broy./Diag. 0.40E+00 7.3 0.00014893 -4911.5327761174 6.75E-05 23 Broy./Diag. 0.40E+00 7.3 0.00011915 -4911.5330876063 -3.11E-04 24 Broy./Diag. 0.40E+00 6.8 0.00011611 -4911.5324482747 6.39E-04 25 Broy./Diag. 0.40E+00 7.3 0.00013148 -4911.5327155933 -2.67E-04 26 Broy./Diag. 0.40E+00 7.3 0.00007755 -4911.5327739836 -5.84E-05 27 Broy./Diag. 0.40E+00 6.9 0.00011287 -4911.5325784921 1.95E-04 28 Broy./Diag. 0.40E+00 6.9 0.00010836 -4911.5324989104 7.96E-05 29 Broy./Diag. 0.40E+00 6.9 0.00010064 -4911.5322737898 2.25E-04 30 Broy./Diag. 0.40E+00 7.3 0.00007691 -4911.5326911092 -4.17E-04 31 Broy./Diag. 0.40E+00 7.3 0.00006023 -4911.5323798196 3.11E-04 32 Broy./Diag. 0.40E+00 7.1 0.00003939 -4911.5323250148 5.48E-05 33 Broy./Diag. 0.40E+00 7.9 0.00004398 -4911.5323393452 -1.43E-05 34 Broy./Diag. 0.40E+00 7.3 0.00005131 -4911.5323308997 8.45E-06 35 Broy./Diag. 0.40E+00 7.5 0.00004800 -4911.5323973232 -6.64E-05 36 Broy./Diag. 0.40E+00 7.1 0.00004784 -4911.5321513053 2.46E-04 37 Broy./Diag. 0.40E+00 7.3 0.00005009 -4911.5323168144 -1.66E-04 38 Broy./Diag. 0.40E+00 7.5 0.00003926 -4911.5322925436 2.43E-05 39 Broy./Diag. 0.40E+00 6.7 0.00002733 -4911.5322385101 5.40E-05 40 Broy./Diag. 0.40E+00 7.5 0.00002661 -4911.5322071466 3.14E-05 41 Broy./Diag. 0.40E+00 7.1 0.00002410 -4911.5321595612 4.76E-05 42 Broy./Diag. 0.40E+00 7.6 0.00001938 -4911.5322505478 -9.10E-05 43 Broy./Diag. 0.40E+00 6.9 0.00001800 -4911.5321667805 8.38E-05 44 Broy./Diag. 0.40E+00 10.6 0.00002011 -4911.5321489959 1.78E-05 45 Broy./Diag. 0.40E+00 6.9 0.00001874 -4911.5321742412 -2.52E-05 46 Broy./Diag. 0.40E+00 7.1 0.00002197 -4911.5321606380 1.36E-05 47 Broy./Diag. 0.40E+00 10.4 0.00001915 -4911.5321686338 -8.00E-06 48 Broy./Diag. 0.40E+00 7.9 0.00001499 -4911.5320959437 7.27E-05 49 Broy./Diag. 0.40E+00 7.1 0.00001144 -4911.5321468189 -5.09E-05 50 Broy./Diag. 0.40E+00 7.1 0.00000895 -4911.5321319669 1.49E-05 51 Broy./Diag. 0.40E+00 7.1 0.00000613 -4911.5321151792 1.68E-05 52 Broy./Diag. 0.40E+00 8.1 0.00000927 -4911.5321141521 1.03E-06 53 Broy./Diag. 0.40E+00 7.1 0.00001106 -4911.5321025103 1.16E-05 54 Broy./Diag. 0.40E+00 8.5 0.00000942 -4911.5321358423 -3.33E-05 55 Broy./Diag. 0.40E+00 8.4 0.00000812 -4911.5320870194 4.88E-05 56 Broy./Diag. 0.40E+00 8.4 0.00000799 -4911.5320961124 -9.09E-06 57 Broy./Diag. 0.40E+00 10.0 0.00000531 -4911.5321043783 -8.27E-06 58 Broy./Diag. 0.40E+00 6.9 0.00000596 -4911.5320938327 1.05E-05 59 Broy./Diag. 0.40E+00 7.0 0.00000463 -4911.5320942008 -3.68E-07 60 Broy./Diag. 0.40E+00 7.1 0.00000400 -4911.5320813992 1.28E-05 61 Broy./Diag. 0.40E+00 8.1 0.00000381 -4911.5320945119 -1.31E-05 62 Broy./Diag. 0.40E+00 6.9 0.00000379 -4911.5320863048 8.21E-06 63 Broy./Diag. 0.40E+00 8.3 0.00000333 -4911.5320756796 1.06E-05 64 Broy./Diag. 0.40E+00 8.4 0.00000510 -4911.5320821654 -6.49E-06 65 Broy./Diag. 0.40E+00 7.7 0.00000425 -4911.5320797948 2.37E-06 66 Broy./Diag. 0.40E+00 8.3 0.00000296 -4911.5320842561 -4.46E-06 67 Broy./Diag. 0.40E+00 9.9 0.00000223 -4911.5320714417 1.28E-05 68 Broy./Diag. 0.40E+00 7.3 0.00000204 -4911.5320752222 -3.78E-06 69 Broy./Diag. 0.40E+00 6.9 0.00000159 -4911.5320779098 -2.69E-06 70 Broy./Diag. 0.40E+00 7.2 0.00000240 -4911.5320721882 5.72E-06 71 Broy./Diag. 0.40E+00 7.3 0.00000209 -4911.5320711724 1.02E-06 72 Broy./Diag. 0.40E+00 7.1 0.00000205 -4911.5320686460 2.53E-06 73 Broy./Diag. 0.40E+00 7.1 0.00000180 -4911.5320758666 -7.22E-06 74 Broy./Diag. 0.40E+00 7.1 0.00000158 -4911.5320699014 5.97E-06 75 Broy./Diag. 0.40E+00 7.9 0.00000129 -4911.5320660609 3.84E-06 76 Broy./Diag. 0.40E+00 7.5 0.00000156 -4911.5320689831 -2.92E-06 77 Broy./Diag. 0.40E+00 7.1 0.00000113 -4911.5320690851 -1.02E-07 78 Broy./Diag. 0.40E+00 6.9 0.00000096 -4911.5320682698 8.15E-07 *** SCF run converged in 78 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008220731025 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.28030880029110 Hartree energy: 1781.79278464681670 Exchange-correlation energy: -779.27476749572770 Electronic entropic energy: -0.24005389664096 Fermi energy: 0.08615234686723 Total energy: -4911.53206826975202 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.532060446464129 MD| *************************************************************************** MD| Step number 1213 MD| Time [fs] 2426.000000 MD| Conserved quantity [hartree] -0.491120200697E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 592.678377 592.189422 MD| Energy drift per atom [K] 0.244068216006E+03 0.269029634619E+03 MD| Potential energy [hartree] -0.491153206045E+04 -0.491156338079E+04 MD| Kinetic energy [hartree] 0.330053477980E+00 0.373384216797E+00 MD| Temperature [K] 879.514943 994.981178 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.03710552 -4911.5267285293 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.11681719 -4911.5203565588 6.37E-03 3 Broy./Diag. 0.40E+00 7.1 0.12994177 -4911.8116567525 -2.91E-01 4 Broy./Diag. 0.40E+00 7.5 0.04509937 -4911.3685441415 4.43E-01 5 Broy./Diag. 0.40E+00 7.3 0.01639578 -4911.5620837087 -1.94E-01 6 Broy./Diag. 0.40E+00 7.3 0.01003794 -4911.5281659179 3.39E-02 7 Broy./Diag. 0.40E+00 6.9 0.00455822 -4911.5173488428 1.08E-02 8 Broy./Diag. 0.40E+00 7.4 0.00272096 -4911.5427335914 -2.54E-02 9 Broy./Diag. 0.40E+00 7.6 0.00176617 -4911.5344775050 8.26E-03 10 Broy./Diag. 0.40E+00 7.4 0.00137023 -4911.5285463330 5.93E-03 11 Broy./Diag. 0.40E+00 7.1 0.00091980 -4911.5336142033 -5.07E-03 12 Broy./Diag. 0.40E+00 8.0 0.00059990 -4911.5304756968 3.14E-03 13 Broy./Diag. 0.40E+00 7.7 0.00043743 -4911.5308371373 -3.61E-04 14 Broy./Diag. 0.40E+00 7.0 0.00026802 -4911.5303659170 4.71E-04 15 Broy./Diag. 0.40E+00 8.1 0.00027285 -4911.5303219205 4.40E-05 16 Broy./Diag. 0.40E+00 7.5 0.00031840 -4911.5303356134 -1.37E-05 17 Broy./Diag. 0.40E+00 7.5 0.00036424 -4911.5294359395 9.00E-04 18 Broy./Diag. 0.40E+00 7.1 0.00034643 -4911.5305915961 -1.16E-03 19 Broy./Diag. 0.40E+00 7.1 0.00020971 -4911.5292942994 1.30E-03 20 Broy./Diag. 0.40E+00 7.2 0.00017563 -4911.5295875787 -2.93E-04 21 Broy./Diag. 0.40E+00 7.5 0.00010005 -4911.5296234295 -3.59E-05 22 Broy./Diag. 0.40E+00 7.7 0.00012164 -4911.5293417858 2.82E-04 23 Broy./Diag. 0.40E+00 7.5 0.00011405 -4911.5295122756 -1.70E-04 24 Broy./Diag. 0.40E+00 7.3 0.00012311 -4911.5290472144 4.65E-04 25 Broy./Diag. 0.40E+00 7.3 0.00012132 -4911.5294647065 -4.17E-04 26 Broy./Diag. 0.40E+00 6.9 0.00012587 -4911.5293227623 1.42E-04 27 Broy./Diag. 0.40E+00 6.6 0.00006426 -4911.5290283877 2.94E-04 28 Broy./Diag. 0.40E+00 7.1 0.00009471 -4911.5291100005 -8.16E-05 29 Broy./Diag. 0.40E+00 7.2 0.00008908 -4911.5289822787 1.28E-04 30 Broy./Diag. 0.40E+00 7.3 0.00005865 -4911.5292173605 -2.35E-04 31 Broy./Diag. 0.40E+00 6.9 0.00004333 -4911.5289241493 2.93E-04 32 Broy./Diag. 0.40E+00 7.7 0.00004829 -4911.5289306383 -6.49E-06 33 Broy./Diag. 0.40E+00 7.1 0.00002470 -4911.5290106333 -8.00E-05 34 Broy./Diag. 0.40E+00 6.9 0.00004689 -4911.5289446259 6.60E-05 35 Broy./Diag. 0.40E+00 7.0 0.00005216 -4911.5289232883 2.13E-05 36 Broy./Diag. 0.40E+00 7.0 0.00004639 -4911.5287729699 1.50E-04 37 Broy./Diag. 0.40E+00 7.4 0.00003688 -4911.5289778607 -2.05E-04 38 Broy./Diag. 0.40E+00 7.3 0.00003971 -4911.5288980415 7.98E-05 39 Broy./Diag. 0.40E+00 7.2 0.00001750 -4911.5288157442 8.23E-05 40 Broy./Diag. 0.40E+00 7.1 0.00002377 -4911.5288045318 1.12E-05 41 Broy./Diag. 0.40E+00 6.9 0.00002514 -4911.5288089612 -4.43E-06 42 Broy./Diag. 0.40E+00 7.0 0.00001814 -4911.5288644604 -5.55E-05 43 Broy./Diag. 0.40E+00 7.0 0.00001696 -4911.5287557562 1.09E-04 44 Broy./Diag. 0.40E+00 7.1 0.00002552 -4911.5287633373 -7.58E-06 45 Broy./Diag. 0.40E+00 7.2 0.00001975 -4911.5288223940 -5.91E-05 46 Broy./Diag. 0.40E+00 7.2 0.00001850 -4911.5287967608 2.56E-05 47 Broy./Diag. 0.40E+00 7.1 0.00001816 -4911.5287634762 3.33E-05 48 Broy./Diag. 0.40E+00 7.1 0.00001267 -4911.5287197791 4.37E-05 49 Broy./Diag. 0.40E+00 7.3 0.00000983 -4911.5287799988 -6.02E-05 50 Broy./Diag. 0.40E+00 7.2 0.00000774 -4911.5287589758 2.10E-05 51 Broy./Diag. 0.40E+00 7.0 0.00000845 -4911.5287321727 2.68E-05 52 Broy./Diag. 0.40E+00 6.9 0.00000821 -4911.5287349502 -2.78E-06 53 Broy./Diag. 0.40E+00 7.3 0.00001146 -4911.5287422446 -7.29E-06 54 Broy./Diag. 0.40E+00 7.0 0.00000977 -4911.5287586756 -1.64E-05 55 Broy./Diag. 0.40E+00 7.0 0.00000884 -4911.5287082593 5.04E-05 56 Broy./Diag. 0.40E+00 7.3 0.00000593 -4911.5287222473 -1.40E-05 57 Broy./Diag. 0.40E+00 7.1 0.00000651 -4911.5287325123 -1.03E-05 58 Broy./Diag. 0.40E+00 7.5 0.00000380 -4911.5287239360 8.58E-06 59 Broy./Diag. 0.40E+00 7.1 0.00000463 -4911.5287175415 6.39E-06 60 Broy./Diag. 0.40E+00 7.1 0.00000497 -4911.5287090324 8.51E-06 61 Broy./Diag. 0.40E+00 7.3 0.00000550 -4911.5287269373 -1.79E-05 62 Broy./Diag. 0.40E+00 7.5 0.00000330 -4911.5287131149 1.38E-05 63 Broy./Diag. 0.40E+00 7.1 0.00000499 -4911.5287026601 1.05E-05 64 Broy./Diag. 0.40E+00 6.9 0.00000366 -4911.5287093646 -6.70E-06 65 Broy./Diag. 0.40E+00 7.3 0.00000381 -4911.5287102507 -8.86E-07 66 Broy./Diag. 0.40E+00 7.0 0.00000305 -4911.5287112700 -1.02E-06 67 Broy./Diag. 0.40E+00 7.3 0.00000295 -4911.5286993974 1.19E-05 68 Broy./Diag. 0.40E+00 7.0 0.00000182 -4911.5287055082 -6.11E-06 69 Broy./Diag. 0.40E+00 7.3 0.00000233 -4911.5287066213 -1.11E-06 70 Broy./Diag. 0.40E+00 7.9 0.00000199 -4911.5287003854 6.24E-06 71 Broy./Diag. 0.40E+00 7.3 0.00000234 -4911.5286987991 1.59E-06 72 Broy./Diag. 0.40E+00 7.1 0.00000248 -4911.5286980804 7.19E-07 73 Broy./Diag. 0.40E+00 7.1 0.00000225 -4911.5287048999 -6.82E-06 74 Broy./Diag. 0.40E+00 7.3 0.00000137 -4911.5286969829 7.92E-06 75 Broy./Diag. 0.40E+00 6.9 0.00000155 -4911.5286953968 1.59E-06 76 Broy./Diag. 0.40E+00 6.7 0.00000113 -4911.5286984271 -3.03E-06 77 Broy./Diag. 0.40E+00 7.6 0.00000120 -4911.5286977738 6.53E-07 78 Broy./Diag. 0.40E+00 7.1 0.00000134 -4911.5286965501 1.22E-06 79 Broy./Diag. 0.40E+00 8.2 0.00000135 -4911.5286925429 4.01E-06 80 Broy./Diag. 0.40E+00 7.1 0.00000105 -4911.5286964042 -3.86E-06 81 Broy./Diag. 0.40E+00 7.0 0.00000114 -4911.5286969640 -5.60E-07 82 Broy./Diag. 0.40E+00 7.3 0.00000085 -4911.5286931272 3.84E-06 *** SCF run converged in 82 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008225495367 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.29567641709582 Hartree energy: 1781.78440954427288 Exchange-correlation energy: -779.27879478156001 Electronic entropic energy: -0.23964405095931 Fermi energy: 0.08617215610839 Total energy: -4911.52869312718576 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.528689160590147 MD| *************************************************************************** MD| Step number 1214 MD| Time [fs] 2428.000000 MD| Conserved quantity [hartree] -0.491119703049E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 601.539852 592.197124 MD| Energy drift per atom [K] 0.254406665327E+03 0.269017589339E+03 MD| Potential energy [hartree] -0.491152868916E+04 -0.491156335221E+04 MD| Kinetic energy [hartree] 0.331658666017E+00 0.373349846492E+00 MD| Temperature [K] 883.792392 994.889589 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.03491305 -4911.5229313517 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.09921157 -4911.5378585956 -1.49E-02 3 Broy./Diag. 0.40E+00 7.5 0.11604601 -4911.7084572959 -1.71E-01 4 Broy./Diag. 0.40E+00 6.7 0.04607894 -4911.3828978583 3.26E-01 5 Broy./Diag. 0.40E+00 6.9 0.01239920 -4911.5628406536 -1.80E-01 6 Broy./Diag. 0.40E+00 7.1 0.00986772 -4911.5206618055 4.22E-02 7 Broy./Diag. 0.40E+00 6.6 0.00575692 -4911.5174583645 3.20E-03 8 Broy./Diag. 0.40E+00 7.1 0.00268800 -4911.5388424029 -2.14E-02 9 Broy./Diag. 0.40E+00 6.9 0.00157183 -4911.5305579581 8.28E-03 10 Broy./Diag. 0.40E+00 7.1 0.00102249 -4911.5261277057 4.43E-03 11 Broy./Diag. 0.40E+00 7.7 0.00059867 -4911.5282572753 -2.13E-03 12 Broy./Diag. 0.40E+00 8.1 0.00049691 -4911.5273373229 9.20E-04 13 Broy./Diag. 0.40E+00 7.3 0.00034006 -4911.5274767135 -1.39E-04 14 Broy./Diag. 0.40E+00 7.4 0.00028165 -4911.5268624473 6.14E-04 15 Broy./Diag. 0.40E+00 6.9 0.00022182 -4911.5261383530 7.24E-04 16 Broy./Diag. 0.40E+00 7.9 0.00026822 -4911.5265726061 -4.34E-04 17 Broy./Diag. 0.40E+00 7.3 0.00025924 -4911.5257533384 8.19E-04 18 Broy./Diag. 0.40E+00 7.1 0.00020359 -4911.5258248212 -7.15E-05 19 Broy./Diag. 0.40E+00 7.5 0.00019132 -4911.5252809207 5.44E-04 20 Broy./Diag. 0.40E+00 7.5 0.00016251 -4911.5257122507 -4.31E-04 21 Broy./Diag. 0.40E+00 7.1 0.00012815 -4911.5257313975 -1.91E-05 22 Broy./Diag. 0.40E+00 7.5 0.00006982 -4911.5252721121 4.59E-04 23 Broy./Diag. 0.40E+00 6.7 0.00007099 -4911.5254375896 -1.65E-04 24 Broy./Diag. 0.40E+00 7.1 0.00006381 -4911.5253297965 1.08E-04 25 Broy./Diag. 0.40E+00 6.9 0.00006949 -4911.5254717688 -1.42E-04 26 Broy./Diag. 0.40E+00 7.1 0.00005072 -4911.5251687946 3.03E-04 27 Broy./Diag. 0.40E+00 6.7 0.00007627 -4911.5251572050 1.16E-05 28 Broy./Diag. 0.40E+00 7.1 0.00004150 -4911.5253565860 -1.99E-04 29 Broy./Diag. 0.40E+00 6.9 0.00005722 -4911.5251444411 2.12E-04 30 Broy./Diag. 0.40E+00 7.3 0.00004176 -4911.5251856056 -4.12E-05 31 Broy./Diag. 0.40E+00 6.6 0.00004434 -4911.5250076133 1.78E-04 32 Broy./Diag. 0.40E+00 6.6 0.00002520 -4911.5251701186 -1.63E-04 33 Broy./Diag. 0.40E+00 7.3 0.00003100 -4911.5251509737 1.91E-05 34 Broy./Diag. 0.40E+00 7.1 0.00001452 -4911.5250306135 1.20E-04 35 Broy./Diag. 0.40E+00 7.2 0.00002722 -4911.5250632296 -3.26E-05 36 Broy./Diag. 0.40E+00 7.3 0.00002717 -4911.5250378638 2.54E-05 37 Broy./Diag. 0.40E+00 7.1 0.00003240 -4911.5251220565 -8.42E-05 38 Broy./Diag. 0.40E+00 7.2 0.00001947 -4911.5249590104 1.63E-04 39 Broy./Diag. 0.40E+00 6.5 0.00002562 -4911.5249586590 3.51E-07 40 Broy./Diag. 0.40E+00 7.0 0.00001205 -4911.5250329304 -7.43E-05 41 Broy./Diag. 0.40E+00 7.3 0.00001285 -4911.5249951750 3.78E-05 42 Broy./Diag. 0.40E+00 7.3 0.00001096 -4911.5249890031 6.17E-06 43 Broy./Diag. 0.40E+00 6.7 0.00001521 -4911.5249367088 5.23E-05 44 Broy./Diag. 0.40E+00 7.1 0.00001294 -4911.5250071495 -7.04E-05 45 Broy./Diag. 0.40E+00 7.3 0.00001451 -4911.5249876689 1.95E-05 46 Broy./Diag. 0.40E+00 7.3 0.00000981 -4911.5249279408 5.97E-05 47 Broy./Diag. 0.40E+00 7.3 0.00001099 -4911.5249396399 -1.17E-05 48 Broy./Diag. 0.40E+00 7.1 0.00000984 -4911.5249375755 2.06E-06 49 Broy./Diag. 0.40E+00 7.3 0.00000850 -4911.5249723280 -3.48E-05 50 Broy./Diag. 0.40E+00 7.5 0.00000708 -4911.5249201266 5.22E-05 51 Broy./Diag. 0.40E+00 7.9 0.00000728 -4911.5249229743 -2.85E-06 52 Broy./Diag. 0.40E+00 7.3 0.00000585 -4911.5249476654 -2.47E-05 53 Broy./Diag. 0.40E+00 7.1 0.00000609 -4911.5249322055 1.55E-05 54 Broy./Diag. 0.40E+00 7.3 0.00000578 -4911.5249244264 7.78E-06 55 Broy./Diag. 0.40E+00 7.4 0.00000628 -4911.5249030301 2.14E-05 56 Broy./Diag. 0.40E+00 6.9 0.00000671 -4911.5249369172 -3.39E-05 57 Broy./Diag. 0.40E+00 7.1 0.00000461 -4911.5249240041 1.29E-05 58 Broy./Diag. 0.40E+00 6.9 0.00000407 -4911.5249056949 1.83E-05 59 Broy./Diag. 0.40E+00 6.7 0.00000369 -4911.5249131481 -7.45E-06 60 Broy./Diag. 0.40E+00 6.9 0.00000319 -4911.5249108298 2.32E-06 61 Broy./Diag. 0.40E+00 6.9 0.00000289 -4911.5249194050 -8.58E-06 62 Broy./Diag. 0.40E+00 7.2 0.00000368 -4911.5249016420 1.78E-05 63 Broy./Diag. 0.40E+00 7.3 0.00000309 -4911.5249060425 -4.40E-06 64 Broy./Diag. 0.40E+00 7.3 0.00000332 -4911.5249147409 -8.70E-06 65 Broy./Diag. 0.40E+00 7.3 0.00000296 -4911.5249040083 1.07E-05 66 Broy./Diag. 0.40E+00 7.3 0.00000245 -4911.5249049917 -9.83E-07 67 Broy./Diag. 0.40E+00 7.1 0.00000219 -4911.5248981928 6.80E-06 68 Broy./Diag. 0.40E+00 7.1 0.00000210 -4911.5249066576 -8.46E-06 69 Broy./Diag. 0.40E+00 6.9 0.00000123 -4911.5249019807 4.68E-06 70 Broy./Diag. 0.40E+00 6.9 0.00000177 -4911.5248977088 4.27E-06 71 Broy./Diag. 0.40E+00 7.8 0.00000180 -4911.5249021495 -4.44E-06 72 Broy./Diag. 0.40E+00 6.9 0.00000175 -4911.5248989050 3.24E-06 73 Broy./Diag. 0.40E+00 7.2 0.00000170 -4911.5249014749 -2.57E-06 74 Broy./Diag. 0.40E+00 7.1 0.00000163 -4911.5248950163 6.46E-06 75 Broy./Diag. 0.40E+00 7.3 0.00000087 -4911.5248978964 -2.88E-06 *** SCF run converged in 75 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008233472217 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.31989815591714 Hartree energy: 1781.77067625743189 Exchange-correlation energy: -779.28584130390618 Electronic entropic energy: -0.23929084094440 Fermi energy: 0.08621099688836 Total energy: -4911.52489789640094 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.524890913367017 MD| *************************************************************************** MD| Step number 1215 MD| Time [fs] 2430.000000 MD| Conserved quantity [hartree] -0.491120497017E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 545.015575 592.158292 MD| Energy drift per atom [K] 0.237912279293E+03 0.268991988261E+03 MD| Potential energy [hartree] -0.491152489091E+04 -0.491156332056E+04 MD| Kinetic energy [hartree] 0.319920748228E+00 0.373305871926E+00 MD| Temperature [K] 852.513600 994.772407 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02840440 -4911.5190704758 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.05214460 -4911.5727906977 -5.37E-02 3 Broy./Diag. 0.40E+00 8.0 0.06662915 -4911.5566377707 1.62E-02 4 Broy./Diag. 0.40E+00 7.1 0.03155805 -4911.4510275589 1.06E-01 5 Broy./Diag. 0.40E+00 7.1 0.01100557 -4911.5609587455 -1.10E-01 6 Broy./Diag. 0.40E+00 7.5 0.00673982 -4911.5114812951 4.95E-02 7 Broy./Diag. 0.40E+00 7.3 0.00483419 -4911.5172033083 -5.72E-03 8 Broy./Diag. 0.40E+00 7.0 0.00222492 -4911.5332619907 -1.61E-02 9 Broy./Diag. 0.40E+00 7.0 0.00199998 -4911.5283255803 4.94E-03 10 Broy./Diag. 0.40E+00 7.1 0.00146145 -4911.5213908596 6.93E-03 11 Broy./Diag. 0.40E+00 7.1 0.00108566 -4911.5202900279 1.10E-03 12 Broy./Diag. 0.40E+00 7.5 0.00059207 -4911.5252212941 -4.93E-03 13 Broy./Diag. 0.40E+00 7.3 0.00052653 -4911.5233579122 1.86E-03 14 Broy./Diag. 0.40E+00 6.7 0.00033912 -4911.5222467758 1.11E-03 15 Broy./Diag. 0.40E+00 7.1 0.00039889 -4911.5233091796 -1.06E-03 16 Broy./Diag. 0.40E+00 7.5 0.00048846 -4911.5235802870 -2.71E-04 17 Broy./Diag. 0.40E+00 7.1 0.00035857 -4911.5229804135 6.00E-04 18 Broy./Diag. 0.40E+00 7.1 0.00030902 -4911.5214477545 1.53E-03 19 Broy./Diag. 0.40E+00 7.1 0.00028822 -4911.5222838780 -8.36E-04 20 Broy./Diag. 0.40E+00 7.3 0.00020286 -4911.5224550523 -1.71E-04 21 Broy./Diag. 0.40E+00 6.9 0.00016257 -4911.5218311675 6.24E-04 22 Broy./Diag. 0.40E+00 7.7 0.00020139 -4911.5215754961 2.56E-04 23 Broy./Diag. 0.40E+00 7.6 0.00018842 -4911.5216872360 -1.12E-04 24 Broy./Diag. 0.40E+00 7.3 0.00016448 -4911.5224167131 -7.29E-04 25 Broy./Diag. 0.40E+00 6.9 0.00015105 -4911.5214190476 9.98E-04 26 Broy./Diag. 0.40E+00 7.1 0.00014613 -4911.5214576094 -3.86E-05 27 Broy./Diag. 0.40E+00 7.3 0.00012678 -4911.5216816677 -2.24E-04 28 Broy./Diag. 0.40E+00 7.1 0.00011537 -4911.5215260422 1.56E-04 29 Broy./Diag. 0.40E+00 7.0 0.00008336 -4911.5213774432 1.49E-04 30 Broy./Diag. 0.40E+00 6.9 0.00007793 -4911.5211186894 2.59E-04 31 Broy./Diag. 0.40E+00 7.3 0.00006353 -4911.5214238971 -3.05E-04 32 Broy./Diag. 0.40E+00 7.7 0.00006730 -4911.5212892558 1.35E-04 33 Broy./Diag. 0.40E+00 6.9 0.00006747 -4911.5211219207 1.67E-04 34 Broy./Diag. 0.40E+00 7.2 0.00006732 -4911.5212169186 -9.50E-05 35 Broy./Diag. 0.40E+00 6.8 0.00005541 -4911.5212141412 2.78E-06 36 Broy./Diag. 0.40E+00 7.5 0.00006271 -4911.5212479708 -3.38E-05 37 Broy./Diag. 0.40E+00 7.2 0.00003899 -4911.5209787074 2.69E-04 38 Broy./Diag. 0.40E+00 6.7 0.00004795 -4911.5210853139 -1.07E-04 39 Broy./Diag. 0.40E+00 7.1 0.00003597 -4911.5211104758 -2.52E-05 40 Broy./Diag. 0.40E+00 7.1 0.00003134 -4911.5210066225 1.04E-04 41 Broy./Diag. 0.40E+00 7.3 0.00002199 -4911.5209920530 1.46E-05 42 Broy./Diag. 0.40E+00 7.5 0.00003435 -4911.5209751541 1.69E-05 43 Broy./Diag. 0.40E+00 7.1 0.00002571 -4911.5211135119 -1.38E-04 44 Broy./Diag. 0.40E+00 7.0 0.00003453 -4911.5209283877 1.85E-04 45 Broy./Diag. 0.40E+00 7.2 0.00002924 -4911.5209198124 8.58E-06 46 Broy./Diag. 0.40E+00 6.7 0.00002816 -4911.5209950485 -7.52E-05 47 Broy./Diag. 0.40E+00 7.1 0.00001566 -4911.5209701186 2.49E-05 48 Broy./Diag. 0.40E+00 7.1 0.00001438 -4911.5209416918 2.84E-05 49 Broy./Diag. 0.40E+00 7.1 0.00001086 -4911.5208838990 5.78E-05 50 Broy./Diag. 0.40E+00 7.0 0.00001594 -4911.5209454812 -6.16E-05 51 Broy./Diag. 0.40E+00 8.0 0.00001257 -4911.5209350160 1.05E-05 52 Broy./Diag. 0.40E+00 6.9 0.00001788 -4911.5208724261 6.26E-05 53 Broy./Diag. 0.40E+00 9.7 0.00001308 -4911.5208875049 -1.51E-05 54 Broy./Diag. 0.40E+00 7.6 0.00001231 -4911.5209043685 -1.69E-05 55 Broy./Diag. 0.40E+00 10.2 0.00000974 -4911.5209354502 -3.11E-05 56 Broy./Diag. 0.40E+00 8.2 0.00000955 -4911.5208642229 7.12E-05 57 Broy./Diag. 0.40E+00 7.1 0.00000635 -4911.5208695953 -5.37E-06 58 Broy./Diag. 0.40E+00 6.9 0.00000857 -4911.5208923482 -2.28E-05 59 Broy./Diag. 0.40E+00 7.5 0.00000635 -4911.5208761008 1.62E-05 60 Broy./Diag. 0.40E+00 7.6 0.00000516 -4911.5208645300 1.16E-05 61 Broy./Diag. 0.40E+00 8.2 0.00000610 -4911.5208496615 1.49E-05 62 Broy./Diag. 0.40E+00 6.7 0.00000719 -4911.5208915823 -4.19E-05 63 Broy./Diag. 0.40E+00 9.9 0.00000566 -4911.5208738504 1.77E-05 64 Broy./Diag. 0.40E+00 6.9 0.00000680 -4911.5208481007 2.57E-05 65 Broy./Diag. 0.40E+00 9.9 0.00000431 -4911.5208565113 -8.41E-06 66 Broy./Diag. 0.40E+00 8.5 0.00000293 -4911.5208616650 -5.15E-06 67 Broy./Diag. 0.40E+00 6.7 0.00000262 -4911.5208639112 -2.25E-06 68 Broy./Diag. 0.40E+00 6.9 0.00000223 -4911.5208452542 1.87E-05 69 Broy./Diag. 0.40E+00 7.1 0.00000305 -4911.5208508999 -5.65E-06 70 Broy./Diag. 0.40E+00 8.0 0.00000428 -4911.5208613553 -1.05E-05 71 Broy./Diag. 0.40E+00 7.3 0.00000298 -4911.5208500698 1.13E-05 72 Broy./Diag. 0.40E+00 9.4 0.00000242 -4911.5208447151 5.35E-06 73 Broy./Diag. 0.40E+00 7.6 0.00000234 -4911.5208424748 2.24E-06 74 Broy./Diag. 0.40E+00 8.2 0.00000162 -4911.5208559468 -1.35E-05 75 Broy./Diag. 0.40E+00 10.9 0.00000171 -4911.5208477215 8.23E-06 76 Broy./Diag. 0.40E+00 7.1 0.00000192 -4911.5208419561 5.77E-06 77 Broy./Diag. 0.40E+00 7.1 0.00000136 -4911.5208454089 -3.45E-06 78 Broy./Diag. 0.40E+00 7.1 0.00000142 -4911.5208453934 1.55E-08 79 Broy./Diag. 0.40E+00 7.1 0.00000145 -4911.5208463015 -9.08E-07 80 Broy./Diag. 0.40E+00 6.9 0.00000121 -4911.5208374995 8.80E-06 81 Broy./Diag. 0.40E+00 7.1 0.00000163 -4911.5208427065 -5.21E-06 82 Broy./Diag. 0.40E+00 7.3 0.00000165 -4911.5208457673 -3.06E-06 83 Broy./Diag. 0.40E+00 7.9 0.00000100 -4911.5208412204 4.55E-06 *** SCF run converged in 83 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008244160782 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.35475762897659 Hartree energy: 1781.75040471003808 Exchange-correlation energy: -779.29666938871651 Electronic entropic energy: -0.23899410476505 Fermi energy: 0.08627165474163 Total energy: -4911.52084122043289 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.520835741713199 MD| *************************************************************************** MD| Step number 1216 MD| Time [fs] 2432.000000 MD| Conserved quantity [hartree] -0.491120700481E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 626.120997 592.186221 MD| Energy drift per atom [K] 0.233685374021E+03 0.268962953216E+03 MD| Potential energy [hartree] -0.491152083574E+04 -0.491156328562E+04 MD| Kinetic energy [hartree] 0.313830930647E+00 0.373256961612E+00 MD| Temperature [K] 836.285668 994.642073 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02541756 -4911.5149478662 -4.91E+03 2 Broy./Diag. 0.40E+00 7.8 0.03510886 -4911.6174190069 -1.02E-01 3 Broy./Diag. 0.40E+00 7.3 0.04202659 -4911.4110128643 2.06E-01 4 Broy./Diag. 0.40E+00 7.3 0.02638324 -4911.5872813677 -1.76E-01 5 Broy./Diag. 0.40E+00 6.9 0.00749673 -4911.5372813348 5.00E-02 6 Broy./Diag. 0.40E+00 7.2 0.00514428 -4911.5124748812 2.48E-02 7 Broy./Diag. 0.40E+00 7.6 0.00408560 -4911.5090094371 3.47E-03 8 Broy./Diag. 0.40E+00 6.9 0.00262640 -4911.5387246998 -2.97E-02 9 Broy./Diag. 0.40E+00 6.7 0.00148954 -4911.5199443284 1.88E-02 10 Broy./Diag. 0.40E+00 7.3 0.00121820 -4911.5167216311 3.22E-03 11 Broy./Diag. 0.40E+00 7.5 0.00070401 -4911.5207547136 -4.03E-03 12 Broy./Diag. 0.40E+00 7.1 0.00044907 -4911.5198164755 9.38E-04 13 Broy./Diag. 0.40E+00 7.3 0.00033201 -4911.5190571009 7.59E-04 14 Broy./Diag. 0.40E+00 7.5 0.00035104 -4911.5174639701 1.59E-03 15 Broy./Diag. 0.40E+00 7.5 0.00032909 -4911.5201618946 -2.70E-03 16 Broy./Diag. 0.40E+00 8.1 0.00044489 -4911.5189477945 1.21E-03 17 Broy./Diag. 0.40E+00 7.2 0.00023655 -4911.5173323734 1.62E-03 18 Broy./Diag. 0.40E+00 7.5 0.00024173 -4911.5177328323 -4.00E-04 19 Broy./Diag. 0.40E+00 7.1 0.00020569 -4911.5177925857 -5.98E-05 20 Broy./Diag. 0.40E+00 7.1 0.00015509 -4911.5182280525 -4.35E-04 21 Broy./Diag. 0.40E+00 7.3 0.00010866 -4911.5170531584 1.17E-03 22 Broy./Diag. 0.40E+00 7.3 0.00017093 -4911.5173177347 -2.65E-04 23 Broy./Diag. 0.40E+00 6.9 0.00011163 -4911.5176988277 -3.81E-04 24 Broy./Diag. 0.40E+00 7.1 0.00009728 -4911.5173807863 3.18E-04 25 Broy./Diag. 0.40E+00 7.3 0.00010144 -4911.5171447253 2.36E-04 26 Broy./Diag. 0.40E+00 6.9 0.00011251 -4911.5169662611 1.78E-04 27 Broy./Diag. 0.40E+00 7.7 0.00009498 -4911.5175348880 -5.69E-04 28 Broy./Diag. 0.40E+00 7.3 0.00011850 -4911.5170632750 4.72E-04 29 Broy./Diag. 0.40E+00 6.9 0.00008035 -4911.5168376275 2.26E-04 30 Broy./Diag. 0.40E+00 6.9 0.00005407 -4911.5169975424 -1.60E-04 31 Broy./Diag. 0.40E+00 7.9 0.00004044 -4911.5169513921 4.62E-05 32 Broy./Diag. 0.40E+00 7.2 0.00003359 -4911.5169886494 -3.73E-05 33 Broy./Diag. 0.40E+00 7.3 0.00003586 -4911.5168032617 1.85E-04 34 Broy./Diag. 0.40E+00 7.3 0.00006305 -4911.5169401554 -1.37E-04 35 Broy./Diag. 0.40E+00 7.3 0.00005763 -4911.5169118285 2.83E-05 36 Broy./Diag. 0.40E+00 7.1 0.00004335 -4911.5167309235 1.81E-04 37 Broy./Diag. 0.40E+00 7.1 0.00003223 -4911.5168070810 -7.62E-05 38 Broy./Diag. 0.40E+00 7.1 0.00002431 -4911.5167622331 4.48E-05 39 Broy./Diag. 0.40E+00 7.3 0.00001801 -4911.5168068401 -4.46E-05 40 Broy./Diag. 0.40E+00 7.3 0.00002083 -4911.5167123557 9.45E-05 41 Broy./Diag. 0.40E+00 7.3 0.00002169 -4911.5167227853 -1.04E-05 42 Broy./Diag. 0.40E+00 7.1 0.00001796 -4911.5167572725 -3.45E-05 43 Broy./Diag. 0.40E+00 7.0 0.00001704 -4911.5166900626 6.72E-05 44 Broy./Diag. 0.40E+00 6.7 0.00001485 -4911.5166651226 2.49E-05 45 Broy./Diag. 0.40E+00 6.8 0.00001692 -4911.5166627662 2.36E-06 46 Broy./Diag. 0.40E+00 7.1 0.00001640 -4911.5167259579 -6.32E-05 47 Broy./Diag. 0.40E+00 7.4 0.00001557 -4911.5166703926 5.56E-05 48 Broy./Diag. 0.40E+00 7.1 0.00000874 -4911.5166262197 4.42E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000822 -4911.5166661134 -3.99E-05 50 Broy./Diag. 0.40E+00 6.8 0.00000648 -4911.5166599790 6.13E-06 51 Broy./Diag. 0.40E+00 7.5 0.00000780 -4911.5166455722 1.44E-05 52 Broy./Diag. 0.40E+00 7.3 0.00000827 -4911.5166108358 3.47E-05 53 Broy./Diag. 0.40E+00 7.0 0.00001155 -4911.5166408735 -3.00E-05 54 Broy./Diag. 0.40E+00 6.7 0.00000654 -4911.5166627868 -2.19E-05 55 Broy./Diag. 0.40E+00 7.1 0.00000754 -4911.5166113281 5.15E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000471 -4911.5166105964 7.32E-07 57 Broy./Diag. 0.40E+00 7.3 0.00000535 -4911.5166191881 -8.59E-06 58 Broy./Diag. 0.40E+00 7.2 0.00000366 -4911.5166312897 -1.21E-05 59 Broy./Diag. 0.40E+00 7.5 0.00000452 -4911.5166107544 2.05E-05 60 Broy./Diag. 0.40E+00 7.5 0.00000327 -4911.5166005682 1.02E-05 61 Broy./Diag. 0.40E+00 6.7 0.00000440 -4911.5166178333 -1.73E-05 62 Broy./Diag. 0.40E+00 7.2 0.00000323 -4911.5166149961 2.84E-06 63 Broy./Diag. 0.40E+00 7.0 0.00000397 -4911.5166020773 1.29E-05 64 Broy./Diag. 0.40E+00 7.2 0.00000297 -4911.5165933072 8.77E-06 65 Broy./Diag. 0.40E+00 6.9 0.00000368 -4911.5166065966 -1.33E-05 66 Broy./Diag. 0.40E+00 7.1 0.00000234 -4911.5166109622 -4.37E-06 67 Broy./Diag. 0.40E+00 6.9 0.00000216 -4911.5165955993 1.54E-05 68 Broy./Diag. 0.40E+00 7.1 0.00000148 -4911.5165967723 -1.17E-06 69 Broy./Diag. 0.40E+00 7.1 0.00000207 -4911.5165994719 -2.70E-06 70 Broy./Diag. 0.40E+00 7.1 0.00000133 -4911.5166025479 -3.08E-06 71 Broy./Diag. 0.40E+00 7.5 0.00000205 -4911.5165922553 1.03E-05 72 Broy./Diag. 0.40E+00 7.0 0.00000196 -4911.5165898728 2.38E-06 73 Broy./Diag. 0.40E+00 7.1 0.00000167 -4911.5166000010 -1.01E-05 74 Broy./Diag. 0.40E+00 7.9 0.00000111 -4911.5165958134 4.19E-06 75 Broy./Diag. 0.40E+00 7.3 0.00000107 -4911.5165919173 3.90E-06 76 Broy./Diag. 0.40E+00 6.9 0.00000077 -4911.5165903945 1.52E-06 *** SCF run converged in 76 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008256943750 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.39700533680980 Hartree energy: 1781.72567533473739 Exchange-correlation energy: -779.31016693911215 Electronic entropic energy: -0.23876420699247 Fermi energy: 0.08634407149650 Total energy: -4911.51659039451715 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.516585170781582 MD| *************************************************************************** MD| Step number 1217 MD| Time [fs] 2434.000000 MD| Conserved quantity [hartree] -0.491120718442E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 556.289543 592.156725 MD| Energy drift per atom [K] 0.233312232603E+03 0.268933659280E+03 MD| Potential energy [hartree] -0.491151658517E+04 -0.491156324725E+04 MD| Kinetic energy [hartree] 0.309400745881E+00 0.373204491427E+00 MD| Temperature [K] 824.480267 994.502252 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.01880924 -4911.5106873355 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.03687905 -4911.6306294925 -1.20E-01 3 Broy./Diag. 0.40E+00 6.9 0.03832357 -4911.3605778160 2.70E-01 4 Broy./Diag. 0.40E+00 7.6 0.02244211 -4911.5985361972 -2.38E-01 5 Broy./Diag. 0.40E+00 8.3 0.00846436 -4911.5280259873 7.05E-02 6 Broy./Diag. 0.40E+00 7.4 0.00441482 -4911.5101143957 1.79E-02 7 Broy./Diag. 0.40E+00 7.3 0.00346734 -4911.5064488175 3.67E-03 8 Broy./Diag. 0.40E+00 7.1 0.00234566 -4911.5300312692 -2.36E-02 9 Broy./Diag. 0.40E+00 7.1 0.00129574 -4911.5141652525 1.59E-02 10 Broy./Diag. 0.40E+00 7.3 0.00116421 -4911.5128603035 1.30E-03 11 Broy./Diag. 0.40E+00 6.8 0.00067484 -4911.5176973766 -4.84E-03 12 Broy./Diag. 0.40E+00 7.6 0.00041197 -4911.5152627607 2.43E-03 13 Broy./Diag. 0.40E+00 6.7 0.00030087 -4911.5144699110 7.93E-04 14 Broy./Diag. 0.40E+00 7.3 0.00033122 -4911.5132983458 1.17E-03 15 Broy./Diag. 0.40E+00 7.1 0.00029893 -4911.5154813595 -2.18E-03 16 Broy./Diag. 0.40E+00 7.1 0.00037928 -4911.5144334542 1.05E-03 17 Broy./Diag. 0.40E+00 7.3 0.00028848 -4911.5127995644 1.63E-03 18 Broy./Diag. 0.40E+00 7.0 0.00023006 -4911.5137577369 -9.58E-04 19 Broy./Diag. 0.40E+00 7.2 0.00018976 -4911.5137194219 3.83E-05 20 Broy./Diag. 0.40E+00 7.2 0.00016103 -4911.5136580303 6.14E-05 21 Broy./Diag. 0.40E+00 7.5 0.00011026 -4911.5127258890 9.32E-04 22 Broy./Diag. 0.40E+00 8.0 0.00015279 -4911.5129914314 -2.66E-04 23 Broy./Diag. 0.40E+00 7.3 0.00012951 -4911.5133864633 -3.95E-04 24 Broy./Diag. 0.40E+00 7.6 0.00008013 -4911.5128673171 5.19E-04 25 Broy./Diag. 0.40E+00 6.7 0.00008981 -4911.5127655469 1.02E-04 26 Broy./Diag. 0.40E+00 7.0 0.00010975 -4911.5127853183 -1.98E-05 27 Broy./Diag. 0.40E+00 7.1 0.00008742 -4911.5131207523 -3.35E-04 28 Broy./Diag. 0.40E+00 6.8 0.00010460 -4911.5126475979 4.73E-04 29 Broy./Diag. 0.40E+00 6.9 0.00009987 -4911.5124319244 2.16E-04 30 Broy./Diag. 0.40E+00 7.1 0.00004611 -4911.5127327059 -3.01E-04 31 Broy./Diag. 0.40E+00 6.9 0.00003882 -4911.5125831692 1.50E-04 32 Broy./Diag. 0.40E+00 7.1 0.00003105 -4911.5125690693 1.41E-05 33 Broy./Diag. 0.40E+00 6.9 0.00002906 -4911.5124803533 8.87E-05 34 Broy./Diag. 0.40E+00 6.9 0.00004640 -4911.5125736973 -9.33E-05 35 Broy./Diag. 0.40E+00 7.2 0.00005364 -4911.5125209684 5.27E-05 36 Broy./Diag. 0.40E+00 6.9 0.00003269 -4911.5123340597 1.87E-04 37 Broy./Diag. 0.40E+00 6.9 0.00003234 -4911.5124757679 -1.42E-04 38 Broy./Diag. 0.40E+00 7.3 0.00002501 -4911.5124438630 3.19E-05 39 Broy./Diag. 0.40E+00 7.3 0.00001866 -4911.5124064966 3.74E-05 40 Broy./Diag. 0.40E+00 7.3 0.00001746 -4911.5123503030 5.62E-05 41 Broy./Diag. 0.40E+00 7.1 0.00001994 -4911.5123750579 -2.48E-05 42 Broy./Diag. 0.40E+00 7.3 0.00001484 -4911.5124011270 -2.61E-05 43 Broy./Diag. 0.40E+00 6.9 0.00001433 -4911.5123097468 9.14E-05 44 Broy./Diag. 0.40E+00 7.5 0.00001315 -4911.5123116372 -1.89E-06 45 Broy./Diag. 0.40E+00 7.1 0.00001473 -4911.5123379788 -2.63E-05 46 Broy./Diag. 0.40E+00 7.3 0.00001433 -4911.5123561666 -1.82E-05 47 Broy./Diag. 0.40E+00 7.5 0.00001477 -4911.5122912257 6.49E-05 48 Broy./Diag. 0.40E+00 7.1 0.00001106 -4911.5122669302 2.43E-05 49 Broy./Diag. 0.40E+00 7.3 0.00000839 -4911.5123275690 -6.06E-05 50 Broy./Diag. 0.40E+00 7.1 0.00000591 -4911.5123001866 2.74E-05 51 Broy./Diag. 0.40E+00 6.9 0.00000565 -4911.5122790705 2.11E-05 52 Broy./Diag. 0.40E+00 7.2 0.00000636 -4911.5122685254 1.05E-05 53 Broy./Diag. 0.40E+00 7.1 0.00000872 -4911.5122911849 -2.27E-05 54 Broy./Diag. 0.40E+00 6.9 0.00000771 -4911.5122937011 -2.52E-06 55 Broy./Diag. 0.40E+00 7.1 0.00000651 -4911.5122444457 4.93E-05 56 Broy./Diag. 0.40E+00 6.9 0.00000495 -4911.5122622417 -1.78E-05 57 Broy./Diag. 0.40E+00 7.3 0.00000471 -4911.5122741500 -1.19E-05 58 Broy./Diag. 0.40E+00 7.5 0.00000412 -4911.5122699195 4.23E-06 59 Broy./Diag. 0.40E+00 7.3 0.00000380 -4911.5122532412 1.67E-05 60 Broy./Diag. 0.40E+00 7.1 0.00000358 -4911.5122504703 2.77E-06 61 Broy./Diag. 0.40E+00 7.1 0.00000320 -4911.5122658910 -1.54E-05 62 Broy./Diag. 0.40E+00 7.3 0.00000301 -4911.5122518250 1.41E-05 63 Broy./Diag. 0.40E+00 7.1 0.00000320 -4911.5122430663 8.76E-06 64 Broy./Diag. 0.40E+00 7.5 0.00000332 -4911.5122450549 -1.99E-06 65 Broy./Diag. 0.40E+00 7.1 0.00000319 -4911.5122536933 -8.64E-06 66 Broy./Diag. 0.40E+00 7.1 0.00000251 -4911.5122505841 3.11E-06 67 Broy./Diag. 0.40E+00 7.3 0.00000200 -4911.5122377289 1.29E-05 68 Broy./Diag. 0.40E+00 7.3 0.00000181 -4911.5122453026 -7.57E-06 69 Broy./Diag. 0.40E+00 7.0 0.00000175 -4911.5122454486 -1.46E-07 70 Broy./Diag. 0.40E+00 6.9 0.00000164 -4911.5122422954 3.15E-06 71 Broy./Diag. 0.40E+00 6.9 0.00000180 -4911.5122371985 5.10E-06 72 Broy./Diag. 0.40E+00 7.3 0.00000177 -4911.5122381918 -9.93E-07 73 Broy./Diag. 0.40E+00 7.1 0.00000150 -4911.5122447435 -6.55E-06 74 Broy./Diag. 0.40E+00 7.1 0.00000140 -4911.5122362364 8.51E-06 75 Broy./Diag. 0.40E+00 6.9 0.00000125 -4911.5122352444 9.92E-07 76 Broy./Diag. 0.40E+00 7.3 0.00000107 -4911.5122372135 -1.97E-06 77 Broy./Diag. 0.40E+00 6.9 0.00000101 -4911.5122383827 -1.17E-06 78 Broy./Diag. 0.40E+00 7.3 0.00000082 -4911.5122359849 2.40E-06 *** SCF run converged in 78 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008271869510 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.44338492757697 Hartree energy: 1781.69836703841497 Exchange-correlation energy: -779.32503090891169 Electronic entropic energy: -0.23861723620533 Fermi energy: 0.08642344340986 Total energy: -4911.51223598489923 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.512229398363161 MD| *************************************************************************** MD| Step number 1218 MD| Time [fs] 2436.000000 MD| Conserved quantity [hartree] -0.491120301938E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 567.820468 592.136745 MD| Energy drift per atom [K] 0.241964965405E+03 0.268911517495E+03 MD| Potential energy [hartree] -0.491151222940E+04 -0.491156320536E+04 MD| Kinetic energy [hartree] 0.309210017726E+00 0.373151950808E+00 MD| Temperature [K] 823.972021 994.362244 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.9 0.01975915 -4911.5070659857 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.04036529 -4911.6419192013 -1.35E-01 3 Broy./Diag. 0.40E+00 7.7 0.03936559 -4911.3244045610 3.18E-01 4 Broy./Diag. 0.40E+00 6.9 0.01942543 -4911.5941657955 -2.70E-01 5 Broy./Diag. 0.40E+00 7.1 0.01038190 -4911.5179378675 7.62E-02 6 Broy./Diag. 0.40E+00 7.1 0.00353098 -4911.5092460126 8.69E-03 7 Broy./Diag. 0.40E+00 6.6 0.00302967 -4911.5036023541 5.64E-03 8 Broy./Diag. 0.40E+00 6.9 0.00210736 -4911.5247278272 -2.11E-02 9 Broy./Diag. 0.40E+00 6.9 0.00116415 -4911.5097139361 1.50E-02 10 Broy./Diag. 0.40E+00 7.8 0.00115785 -4911.5094283429 2.86E-04 11 Broy./Diag. 0.40E+00 7.3 0.00084026 -4911.5143948462 -4.97E-03 12 Broy./Diag. 0.40E+00 7.0 0.00033784 -4911.5113144706 3.08E-03 13 Broy./Diag. 0.40E+00 7.3 0.00025508 -4911.5107060794 6.08E-04 14 Broy./Diag. 0.40E+00 7.1 0.00031735 -4911.5096696486 1.04E-03 15 Broy./Diag. 0.40E+00 7.2 0.00026293 -4911.5117317699 -2.06E-03 16 Broy./Diag. 0.40E+00 7.7 0.00035451 -4911.5106533714 1.08E-03 17 Broy./Diag. 0.40E+00 6.4 0.00034127 -4911.5090103848 1.64E-03 18 Broy./Diag. 0.40E+00 7.3 0.00020064 -4911.5101756631 -1.17E-03 19 Broy./Diag. 0.40E+00 7.1 0.00016965 -4911.5100405746 1.35E-04 20 Broy./Diag. 0.40E+00 7.1 0.00016095 -4911.5098761329 1.64E-04 21 Broy./Diag. 0.40E+00 7.3 0.00010526 -4911.5089999120 8.76E-04 22 Broy./Diag. 0.40E+00 8.2 0.00013845 -4911.5092717397 -2.72E-04 23 Broy./Diag. 0.40E+00 6.9 0.00013956 -4911.5096930595 -4.21E-04 24 Broy./Diag. 0.40E+00 6.7 0.00007167 -4911.5091122776 5.81E-04 25 Broy./Diag. 0.40E+00 7.2 0.00007980 -4911.5090441738 6.81E-05 26 Broy./Diag. 0.40E+00 7.6 0.00010840 -4911.5091004120 -5.62E-05 27 Broy./Diag. 0.40E+00 7.4 0.00008364 -4911.5094032604 -3.03E-04 28 Broy./Diag. 0.40E+00 7.5 0.00009016 -4911.5089456996 4.58E-04 29 Broy./Diag. 0.40E+00 7.0 0.00010101 -4911.5087016221 2.44E-04 30 Broy./Diag. 0.40E+00 7.7 0.00005045 -4911.5090319817 -3.30E-04 31 Broy./Diag. 0.40E+00 7.3 0.00003486 -4911.5088857097 1.46E-04 32 Broy./Diag. 0.40E+00 7.3 0.00003033 -4911.5088628534 2.29E-05 33 Broy./Diag. 0.40E+00 7.1 0.00002967 -4911.5087689807 9.39E-05 34 Broy./Diag. 0.40E+00 7.1 0.00003858 -4911.5088643026 -9.53E-05 35 Broy./Diag. 0.40E+00 6.9 0.00004960 -4911.5088352222 2.91E-05 36 Broy./Diag. 0.40E+00 7.3 0.00003816 -4911.5086490896 1.86E-04 37 Broy./Diag. 0.40E+00 7.3 0.00003047 -4911.5087640616 -1.15E-04 38 Broy./Diag. 0.40E+00 6.9 0.00002489 -4911.5087277715 3.63E-05 39 Broy./Diag. 0.40E+00 7.0 0.00001794 -4911.5087140862 1.37E-05 40 Broy./Diag. 0.40E+00 7.3 0.00001486 -4911.5086661641 4.79E-05 41 Broy./Diag. 0.40E+00 7.3 0.00001752 -4911.5086776754 -1.15E-05 42 Broy./Diag. 0.40E+00 7.1 0.00001651 -4911.5086982405 -2.06E-05 43 Broy./Diag. 0.40E+00 7.5 0.00001186 -4911.5086275428 7.07E-05 44 Broy./Diag. 0.40E+00 7.0 0.00001233 -4911.5086376119 -1.01E-05 45 Broy./Diag. 0.40E+00 7.1 0.00001312 -4911.5086434504 -5.84E-06 46 Broy./Diag. 0.40E+00 7.1 0.00001375 -4911.5086478359 -4.39E-06 47 Broy./Diag. 0.40E+00 7.1 0.00001272 -4911.5086026632 4.52E-05 48 Broy./Diag. 0.40E+00 7.3 0.00001226 -4911.5085891568 1.35E-05 49 Broy./Diag. 0.40E+00 6.9 0.00000671 -4911.5086377386 -4.86E-05 50 Broy./Diag. 0.40E+00 6.9 0.00000657 -4911.5086030757 3.47E-05 51 Broy./Diag. 0.40E+00 6.9 0.00000519 -4911.5085952824 7.79E-06 52 Broy./Diag. 0.40E+00 7.3 0.00000686 -4911.5085901571 5.13E-06 53 Broy./Diag. 0.40E+00 7.5 0.00000679 -4911.5086025779 -1.24E-05 54 Broy./Diag. 0.40E+00 7.1 0.00000755 -4911.5085954987 7.08E-06 55 Broy./Diag. 0.40E+00 7.1 0.00000516 -4911.5085607003 3.48E-05 56 Broy./Diag. 0.40E+00 6.7 0.00000596 -4911.5085842559 -2.36E-05 57 Broy./Diag. 0.40E+00 8.0 0.00000425 -4911.5085862347 -1.98E-06 58 Broy./Diag. 0.40E+00 6.9 0.00000425 -4911.5085785509 7.68E-06 59 Broy./Diag. 0.40E+00 7.5 0.00000301 -4911.5085688903 9.66E-06 60 Broy./Diag. 0.40E+00 9.5 0.00000329 -4911.5085699185 -1.03E-06 61 Broy./Diag. 0.40E+00 7.4 0.00000244 -4911.5085792344 -9.32E-06 62 Broy./Diag. 0.40E+00 7.9 0.00000320 -4911.5085635539 1.57E-05 63 Broy./Diag. 0.40E+00 10.7 0.00000273 -4911.5085615693 1.98E-06 64 Broy./Diag. 0.40E+00 7.3 0.00000325 -4911.5085646124 -3.04E-06 65 Broy./Diag. 0.40E+00 6.9 0.00000236 -4911.5085683271 -3.71E-06 66 Broy./Diag. 0.40E+00 7.3 0.00000223 -4911.5085627834 5.54E-06 67 Broy./Diag. 0.40E+00 7.2 0.00000158 -4911.5085553020 7.48E-06 68 Broy./Diag. 0.40E+00 8.3 0.00000165 -4911.5085639713 -8.67E-06 69 Broy./Diag. 0.40E+00 7.0 0.00000136 -4911.5085606588 3.31E-06 70 Broy./Diag. 0.40E+00 10.2 0.00000133 -4911.5085577277 2.93E-06 71 Broy./Diag. 0.40E+00 7.3 0.00000126 -4911.5085555540 2.17E-06 72 Broy./Diag. 0.40E+00 10.4 0.00000149 -4911.5085572849 -1.73E-06 73 Broy./Diag. 0.40E+00 7.2 0.00000114 -4911.5085599906 -2.71E-06 74 Broy./Diag. 0.40E+00 7.3 0.00000116 -4911.5085519738 8.02E-06 75 Broy./Diag. 0.40E+00 7.6 0.00000098 -4911.5085538992 -1.93E-06 *** SCF run converged in 75 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008287049863 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.49430286498318 Hartree energy: 1781.66778740597783 Exchange-correlation energy: -779.34175923169221 Electronic entropic energy: -0.23854530753397 Fermi energy: 0.08650995947206 Total energy: -4911.50855389919525 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.508548018332476 MD| *************************************************************************** MD| Step number 1219 MD| Time [fs] 2438.000000 MD| Conserved quantity [hartree] -0.491120818755E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 563.091042 592.112917 MD| Energy drift per atom [K] 0.231228285499E+03 0.268880604261E+03 MD| Potential energy [hartree] -0.491150854802E+04 -0.491156316052E+04 MD| Kinetic energy [hartree] 0.300360473130E+00 0.373092236716E+00 MD| Temperature [K] 800.390065 994.203120 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02236787 -4911.5033013582 -4.91E+03 2 Broy./Diag. 0.40E+00 8.5 0.05127543 -4911.6633883542 -1.60E-01 3 Broy./Diag. 0.40E+00 8.8 0.04684061 -4911.2498902916 4.13E-01 4 Broy./Diag. 0.40E+00 7.4 0.02892350 -4911.6004641671 -3.51E-01 5 Broy./Diag. 0.40E+00 9.8 0.01765623 -4911.5022373843 9.82E-02 6 Broy./Diag. 0.40E+00 8.8 0.00535914 -4911.5062321759 -3.99E-03 7 Broy./Diag. 0.40E+00 7.2 0.00278097 -4911.5071968730 -9.65E-04 8 Broy./Diag. 0.40E+00 7.3 0.00234199 -4911.5117025340 -4.51E-03 9 Broy./Diag. 0.40E+00 6.9 0.00120411 -4911.5096491391 2.05E-03 10 Broy./Diag. 0.40E+00 7.1 0.00091645 -4911.5038716024 5.78E-03 11 Broy./Diag. 0.40E+00 7.5 0.00114483 -4911.5102670699 -6.40E-03 12 Broy./Diag. 0.40E+00 7.1 0.00064183 -4911.5073006850 2.97E-03 13 Broy./Diag. 0.40E+00 7.3 0.00022877 -4911.5067951746 5.06E-04 14 Broy./Diag. 0.40E+00 7.8 0.00028872 -4911.5064699340 3.25E-04 15 Broy./Diag. 0.40E+00 7.5 0.00033173 -4911.5068676987 -3.98E-04 16 Broy./Diag. 0.40E+00 7.1 0.00021980 -4911.5073798510 -5.12E-04 17 Broy./Diag. 0.40E+00 7.1 0.00037868 -4911.5051295034 2.25E-03 18 Broy./Diag. 0.40E+00 7.1 0.00036167 -4911.5062693322 -1.14E-03 19 Broy./Diag. 0.40E+00 7.1 0.00016247 -4911.5062101280 5.92E-05 20 Broy./Diag. 0.40E+00 6.9 0.00015248 -4911.5057413317 4.69E-04 21 Broy./Diag. 0.40E+00 6.9 0.00013408 -4911.5056592931 8.20E-05 22 Broy./Diag. 0.40E+00 7.3 0.00008327 -4911.5052985007 3.61E-04 23 Broy./Diag. 0.40E+00 7.3 0.00014159 -4911.5059996997 -7.01E-04 24 Broy./Diag. 0.40E+00 6.9 0.00012679 -4911.5053775136 6.22E-04 25 Broy./Diag. 0.40E+00 6.7 0.00007673 -4911.5052588929 1.19E-04 26 Broy./Diag. 0.40E+00 7.0 0.00009210 -4911.5054218675 -1.63E-04 27 Broy./Diag. 0.40E+00 7.1 0.00009824 -4911.5053249781 9.69E-05 28 Broy./Diag. 0.40E+00 7.1 0.00004869 -4911.5053816567 -5.67E-05 29 Broy./Diag. 0.40E+00 7.1 0.00008299 -4911.5049302159 4.51E-04 30 Broy./Diag. 0.40E+00 6.9 0.00006862 -4911.5052569032 -3.27E-04 31 Broy./Diag. 0.40E+00 7.8 0.00003475 -4911.5051820802 7.48E-05 32 Broy./Diag. 0.40E+00 7.3 0.00002620 -4911.5050919418 9.01E-05 33 Broy./Diag. 0.40E+00 7.1 0.00003718 -4911.5050665975 2.53E-05 34 Broy./Diag. 0.40E+00 6.9 0.00002716 -4911.5050345797 3.20E-05 35 Broy./Diag. 0.40E+00 7.7 0.00004363 -4911.5051640877 -1.30E-04 36 Broy./Diag. 0.40E+00 6.9 0.00004732 -4911.5049272707 2.37E-04 37 Broy./Diag. 0.40E+00 7.0 0.00002632 -4911.5049828779 -5.56E-05 38 Broy./Diag. 0.40E+00 7.3 0.00002632 -4911.5050159628 -3.31E-05 39 Broy./Diag. 0.40E+00 7.0 0.00002263 -4911.5049593280 5.66E-05 40 Broy./Diag. 0.40E+00 7.1 0.00001448 -4911.5049914363 -3.21E-05 41 Broy./Diag. 0.40E+00 7.1 0.00001568 -4911.5049257795 6.57E-05 42 Broy./Diag. 0.40E+00 7.5 0.00002221 -4911.5049787394 -5.30E-05 43 Broy./Diag. 0.40E+00 7.1 0.00001331 -4911.5049357662 4.30E-05 44 Broy./Diag. 0.40E+00 6.9 0.00001588 -4911.5049068124 2.90E-05 45 Broy./Diag. 0.40E+00 7.2 0.00001482 -4911.5049367139 -2.99E-05 46 Broy./Diag. 0.40E+00 7.1 0.00001287 -4911.5048991579 3.76E-05 47 Broy./Diag. 0.40E+00 7.3 0.00001002 -4911.5049223276 -2.32E-05 48 Broy./Diag. 0.40E+00 7.1 0.00001440 -4911.5048748900 4.74E-05 49 Broy./Diag. 0.40E+00 7.3 0.00000830 -4911.5049078598 -3.30E-05 50 Broy./Diag. 0.40E+00 7.3 0.00000737 -4911.5049007836 7.08E-06 51 Broy./Diag. 0.40E+00 6.9 0.00000589 -4911.5048773360 2.34E-05 52 Broy./Diag. 0.40E+00 7.4 0.00000576 -4911.5048861914 -8.86E-06 53 Broy./Diag. 0.40E+00 7.5 0.00000520 -4911.5048756908 1.05E-05 54 Broy./Diag. 0.40E+00 7.3 0.00000932 -4911.5048906665 -1.50E-05 55 Broy./Diag. 0.40E+00 7.1 0.00000663 -4911.5048588879 3.18E-05 56 Broy./Diag. 0.40E+00 7.2 0.00000565 -4911.5048622977 -3.41E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000411 -4911.5048799336 -1.76E-05 58 Broy./Diag. 0.40E+00 7.3 0.00000331 -4911.5048636597 1.63E-05 59 Broy./Diag. 0.40E+00 7.3 0.00000239 -4911.5048661605 -2.50E-06 60 Broy./Diag. 0.40E+00 7.0 0.00000405 -4911.5048554247 1.07E-05 61 Broy./Diag. 0.40E+00 7.6 0.00000365 -4911.5048662942 -1.09E-05 62 Broy./Diag. 0.40E+00 7.1 0.00000246 -4911.5048615935 4.70E-06 63 Broy./Diag. 0.40E+00 7.1 0.00000262 -4911.5048488689 1.27E-05 64 Broy./Diag. 0.40E+00 7.3 0.00000247 -4911.5048570817 -8.21E-06 65 Broy./Diag. 0.40E+00 7.3 0.00000229 -4911.5048536860 3.40E-06 66 Broy./Diag. 0.40E+00 7.1 0.00000272 -4911.5048589977 -5.31E-06 67 Broy./Diag. 0.40E+00 6.9 0.00000227 -4911.5048478456 1.12E-05 68 Broy./Diag. 0.40E+00 6.9 0.00000139 -4911.5048505193 -2.67E-06 69 Broy./Diag. 0.40E+00 7.1 0.00000130 -4911.5048544238 -3.90E-06 70 Broy./Diag. 0.40E+00 6.9 0.00000127 -4911.5048484056 6.02E-06 71 Broy./Diag. 0.40E+00 7.1 0.00000149 -4911.5048485725 -1.67E-07 72 Broy./Diag. 0.40E+00 7.0 0.00000177 -4911.5048451723 3.40E-06 73 Broy./Diag. 0.40E+00 7.3 0.00000177 -4911.5048508481 -5.68E-06 74 Broy./Diag. 0.40E+00 7.3 0.00000117 -4911.5048473704 3.48E-06 75 Broy./Diag. 0.40E+00 7.1 0.00000093 -4911.5048435135 3.86E-06 *** SCF run converged in 75 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008301210060 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.54924454942375 Hartree energy: 1781.63435626711407 Exchange-correlation energy: -779.35958479534008 Electronic entropic energy: -0.23852005938410 Fermi energy: 0.08659919264592 Total energy: -4911.50484351354044 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.504839721887947 MD| *************************************************************************** MD| Step number 1220 MD| Time [fs] 2440.000000 MD| Conserved quantity [hartree] -0.491120607443E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 554.535792 592.082116 MD| Energy drift per atom [K] 0.235618202151E+03 0.268853339997E+03 MD| Potential energy [hartree] -0.491150483972E+04 -0.491156311272E+04 MD| Kinetic energy [hartree] 0.298765289108E+00 0.373031312989E+00 MD| Temperature [K] 796.139274 994.040772 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02436391 -4911.4997918255 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.05966187 -4911.6666614245 -1.67E-01 3 Broy./Diag. 0.40E+00 7.3 0.05084357 -4911.2128421777 4.54E-01 4 Broy./Diag. 0.40E+00 7.3 0.03476363 -4911.5816540161 -3.69E-01 5 Broy./Diag. 0.40E+00 7.1 0.01882580 -4911.5098989890 7.18E-02 6 Broy./Diag. 0.40E+00 7.1 0.00326636 -4911.4992910619 1.06E-02 7 Broy./Diag. 0.40E+00 6.5 0.00352119 -4911.5056841916 -6.39E-03 8 Broy./Diag. 0.40E+00 6.9 0.00257572 -4911.5040800395 1.60E-03 9 Broy./Diag. 0.40E+00 6.9 0.00132917 -4911.5084433488 -4.36E-03 10 Broy./Diag. 0.40E+00 7.7 0.00135175 -4911.4990145746 9.43E-03 11 Broy./Diag. 0.40E+00 7.3 0.00128834 -4911.5057650395 -6.75E-03 12 Broy./Diag. 0.40E+00 6.9 0.00058952 -4911.5043502706 1.41E-03 13 Broy./Diag. 0.40E+00 8.0 0.00025823 -4911.5030287846 1.32E-03 14 Broy./Diag. 0.40E+00 7.3 0.00031647 -4911.5030392436 -1.05E-05 15 Broy./Diag. 0.40E+00 7.3 0.00021807 -4911.5028692398 1.70E-04 16 Broy./Diag. 0.40E+00 7.3 0.00031951 -4911.5040818275 -1.21E-03 17 Broy./Diag. 0.40E+00 6.8 0.00037005 -4911.5017464520 2.34E-03 18 Broy./Diag. 0.40E+00 7.7 0.00028954 -4911.5023063281 -5.60E-04 19 Broy./Diag. 0.40E+00 6.9 0.00015559 -4911.5027409200 -4.35E-04 20 Broy./Diag. 0.40E+00 7.1 0.00018970 -4911.5021392519 6.02E-04 21 Broy./Diag. 0.40E+00 7.9 0.00011289 -4911.5023825376 -2.43E-04 22 Broy./Diag. 0.40E+00 6.9 0.00012866 -4911.5016392332 7.43E-04 23 Broy./Diag. 0.40E+00 6.7 0.00016468 -4911.5024823280 -8.43E-04 24 Broy./Diag. 0.40E+00 6.9 0.00011543 -4911.5020510796 4.31E-04 25 Broy./Diag. 0.40E+00 7.1 0.00006059 -4911.5016825528 3.69E-04 26 Broy./Diag. 0.40E+00 7.6 0.00010998 -4911.5017994714 -1.17E-04 27 Broy./Diag. 0.40E+00 7.3 0.00008767 -4911.5017123282 8.71E-05 28 Broy./Diag. 0.40E+00 7.1 0.00006891 -4911.5019482774 -2.36E-04 29 Broy./Diag. 0.40E+00 7.1 0.00009066 -4911.5013593080 5.89E-04 30 Broy./Diag. 0.40E+00 7.2 0.00006135 -4911.5016017564 -2.42E-04 31 Broy./Diag. 0.40E+00 7.1 0.00003775 -4911.5016735655 -7.18E-05 32 Broy./Diag. 0.40E+00 7.1 0.00003546 -4911.5015709037 1.03E-04 33 Broy./Diag. 0.40E+00 7.3 0.00003368 -4911.5015179009 5.30E-05 34 Broy./Diag. 0.40E+00 7.2 0.00003505 -4911.5014335539 8.43E-05 35 Broy./Diag. 0.40E+00 6.9 0.00005663 -4911.5016737376 -2.40E-04 36 Broy./Diag. 0.40E+00 7.3 0.00004451 -4911.5014338880 2.40E-04 37 Broy./Diag. 0.40E+00 7.2 0.00003333 -4911.5013572368 7.67E-05 38 Broy./Diag. 0.40E+00 7.6 0.00002390 -4911.5014344382 -7.72E-05 39 Broy./Diag. 0.40E+00 6.8 0.00002232 -4911.5014107047 2.37E-05 40 Broy./Diag. 0.40E+00 6.9 0.00001478 -4911.5014695748 -5.89E-05 41 Broy./Diag. 0.40E+00 6.9 0.00002199 -4911.5013308138 1.39E-04 42 Broy./Diag. 0.40E+00 7.9 0.00002221 -4911.5014133475 -8.25E-05 43 Broy./Diag. 0.40E+00 7.1 0.00001561 -4911.5014222261 -8.88E-06 44 Broy./Diag. 0.40E+00 7.5 0.00001164 -4911.5013528708 6.94E-05 45 Broy./Diag. 0.40E+00 7.1 0.00001384 -4911.5013516901 1.18E-06 46 Broy./Diag. 0.40E+00 7.5 0.00001129 -4911.5013217729 2.99E-05 47 Broy./Diag. 0.40E+00 7.3 0.00001408 -4911.5013958165 -7.40E-05 48 Broy./Diag. 0.40E+00 6.9 0.00001327 -4911.5013220451 7.38E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000723 -4911.5013236051 -1.56E-06 50 Broy./Diag. 0.40E+00 7.2 0.00000613 -4911.5013425880 -1.90E-05 51 Broy./Diag. 0.40E+00 7.1 0.00000603 -4911.5013269469 1.56E-05 52 Broy./Diag. 0.40E+00 6.9 0.00000587 -4911.5013330617 -6.11E-06 53 Broy./Diag. 0.40E+00 7.1 0.00000793 -4911.5013003290 3.27E-05 54 Broy./Diag. 0.40E+00 7.4 0.00000986 -4911.5013311833 -3.09E-05 55 Broy./Diag. 0.40E+00 7.1 0.00000515 -4911.5013176449 1.35E-05 56 Broy./Diag. 0.40E+00 7.0 0.00000508 -4911.5012986421 1.90E-05 57 Broy./Diag. 0.40E+00 7.2 0.00000386 -4911.5013117723 -1.31E-05 58 Broy./Diag. 0.40E+00 7.1 0.00000386 -4911.5012995043 1.23E-05 59 Broy./Diag. 0.40E+00 7.3 0.00000387 -4911.5013132559 -1.38E-05 60 Broy./Diag. 0.40E+00 7.4 0.00000456 -4911.5012939350 1.93E-05 61 Broy./Diag. 0.40E+00 7.3 0.00000303 -4911.5012994918 -5.56E-06 62 Broy./Diag. 0.40E+00 6.9 0.00000335 -4911.5013036454 -4.15E-06 63 Broy./Diag. 0.40E+00 7.4 0.00000278 -4911.5012911007 1.25E-05 64 Broy./Diag. 0.40E+00 7.5 0.00000289 -4911.5012953174 -4.22E-06 65 Broy./Diag. 0.40E+00 7.1 0.00000286 -4911.5012866676 8.65E-06 66 Broy./Diag. 0.40E+00 7.2 0.00000308 -4911.5012975571 -1.09E-05 67 Broy./Diag. 0.40E+00 7.3 0.00000185 -4911.5012890197 8.54E-06 68 Broy./Diag. 0.40E+00 7.0 0.00000184 -4911.5012861137 2.91E-06 69 Broy./Diag. 0.40E+00 7.2 0.00000156 -4911.5012915507 -5.44E-06 70 Broy./Diag. 0.40E+00 7.4 0.00000166 -4911.5012863716 5.18E-06 71 Broy./Diag. 0.40E+00 7.5 0.00000169 -4911.5012886643 -2.29E-06 72 Broy./Diag. 0.40E+00 7.1 0.00000208 -4911.5012811025 7.56E-06 73 Broy./Diag. 0.40E+00 7.5 0.00000146 -4911.5012860558 -4.95E-06 74 Broy./Diag. 0.40E+00 6.6 0.00000130 -4911.5012867706 -7.15E-07 75 Broy./Diag. 0.40E+00 7.1 0.00000102 -4911.5012808489 5.92E-06 76 Broy./Diag. 0.40E+00 6.7 0.00000095 -4911.5012837520 -2.90E-06 *** SCF run converged in 76 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008314378839 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.60329960588297 Hartree energy: 1781.60139892937173 Exchange-correlation energy: -779.37711860372860 Electronic entropic energy: -0.23852430752986 Fermi energy: 0.08668777924340 Total energy: -4911.50128375202985 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.501275848291698 MD| *************************************************************************** MD| Step number 1221 MD| Time [fs] 2442.000000 MD| Conserved quantity [hartree] -0.491122271227E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 554.697867 592.051499 MD| Energy drift per atom [K] 0.201053674435E+03 0.268797812016E+03 MD| Potential energy [hartree] -0.491150127585E+04 -0.491156306207E+04 MD| Kinetic energy [hartree] 0.278563575052E+00 0.372953943834E+00 MD| Temperature [K] 742.306454 993.834602 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.6 0.02450656 -4911.4977668659 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.05186247 -4911.6529637671 -1.55E-01 3 Broy./Diag. 0.40E+00 7.3 0.04467165 -4911.2173957748 4.36E-01 4 Broy./Diag. 0.40E+00 7.7 0.03073933 -4911.5933510437 -3.76E-01 5 Broy./Diag. 0.40E+00 7.1 0.01831717 -4911.4865369957 1.07E-01 6 Broy./Diag. 0.40E+00 7.1 0.00385312 -4911.4998625243 -1.33E-02 7 Broy./Diag. 0.40E+00 7.3 0.00305428 -4911.5065476169 -6.69E-03 8 Broy./Diag. 0.40E+00 6.9 0.00248917 -4911.4954252377 1.11E-02 9 Broy./Diag. 0.40E+00 7.1 0.00102511 -4911.5047082557 -9.28E-03 10 Broy./Diag. 0.40E+00 6.9 0.00092259 -4911.4976768297 7.03E-03 11 Broy./Diag. 0.40E+00 7.1 0.00102788 -4911.5029285440 -5.25E-03 12 Broy./Diag. 0.40E+00 6.9 0.00057826 -4911.5008478800 2.08E-03 13 Broy./Diag. 0.40E+00 6.9 0.00019724 -4911.5007992032 4.87E-05 14 Broy./Diag. 0.40E+00 7.3 0.00029618 -4911.5008322619 -3.31E-05 15 Broy./Diag. 0.40E+00 7.7 0.00023214 -4911.5002553046 5.77E-04 16 Broy./Diag. 0.40E+00 7.1 0.00019391 -4911.5011004282 -8.45E-04 17 Broy./Diag. 0.40E+00 6.7 0.00030969 -4911.4997397207 1.36E-03 18 Broy./Diag. 0.40E+00 7.3 0.00030806 -4911.5001292246 -3.90E-04 19 Broy./Diag. 0.40E+00 8.1 0.00013078 -4911.4998687296 2.60E-04 20 Broy./Diag. 0.40E+00 7.5 0.00016239 -4911.4998221645 4.66E-05 21 Broy./Diag. 0.40E+00 7.3 0.00011513 -4911.5002053092 -3.83E-04 22 Broy./Diag. 0.40E+00 7.1 0.00006626 -4911.4995059238 6.99E-04 23 Broy./Diag. 0.40E+00 7.9 0.00011905 -4911.4998866228 -3.81E-04 24 Broy./Diag. 0.40E+00 6.8 0.00013076 -4911.4997558869 1.31E-04 25 Broy./Diag. 0.40E+00 7.3 0.00007611 -4911.4997130096 4.29E-05 26 Broy./Diag. 0.40E+00 7.7 0.00008740 -4911.4994478104 2.65E-04 27 Broy./Diag. 0.40E+00 8.1 0.00008300 -4911.4993223571 1.25E-04 28 Broy./Diag. 0.40E+00 7.1 0.00003992 -4911.4996677054 -3.45E-04 29 Broy./Diag. 0.40E+00 7.5 0.00005776 -4911.4993716564 2.96E-04 30 Broy./Diag. 0.40E+00 7.1 0.00006070 -4911.4993560387 1.56E-05 31 Broy./Diag. 0.40E+00 7.5 0.00004017 -4911.4993272584 2.88E-05 32 Broy./Diag. 0.40E+00 7.1 0.00003171 -4911.4994732063 -1.46E-04 33 Broy./Diag. 0.40E+00 7.1 0.00003771 -4911.4993833178 8.99E-05 34 Broy./Diag. 0.40E+00 7.7 0.00002128 -4911.4992135153 1.70E-04 35 Broy./Diag. 0.40E+00 6.6 0.00003633 -4911.4993475636 -1.34E-04 36 Broy./Diag. 0.40E+00 6.9 0.00004406 -4911.4993229325 2.46E-05 37 Broy./Diag. 0.40E+00 7.4 0.00002904 -4911.4992918952 3.10E-05 38 Broy./Diag. 0.40E+00 6.5 0.00001653 -4911.4991713173 1.21E-04 39 Broy./Diag. 0.40E+00 7.0 0.00002209 -4911.4992103324 -3.90E-05 40 Broy./Diag. 0.40E+00 7.3 0.00001085 -4911.4993149675 -1.05E-04 41 Broy./Diag. 0.40E+00 6.9 0.00001716 -4911.4992000352 1.15E-04 42 Broy./Diag. 0.40E+00 6.9 0.00002166 -4911.4991948408 5.19E-06 43 Broy./Diag. 0.40E+00 7.1 0.00001846 -4911.4992052436 -1.04E-05 44 Broy./Diag. 0.40E+00 8.1 0.00001047 -4911.4992578540 -5.26E-05 45 Broy./Diag. 0.40E+00 6.6 0.00001314 -4911.4991883985 6.95E-05 46 Broy./Diag. 0.40E+00 7.0 0.00000845 -4911.4991290956 5.93E-05 47 Broy./Diag. 0.40E+00 7.3 0.00001193 -4911.4991968961 -6.78E-05 48 Broy./Diag. 0.40E+00 7.1 0.00001110 -4911.4991861827 1.07E-05 49 Broy./Diag. 0.40E+00 7.0 0.00000831 -4911.4991720688 1.41E-05 50 Broy./Diag. 0.40E+00 7.3 0.00000535 -4911.4991432131 2.89E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000715 -4911.4991736416 -3.04E-05 52 Broy./Diag. 0.40E+00 7.3 0.00000589 -4911.4991920358 -1.84E-05 53 Broy./Diag. 0.40E+00 7.1 0.00000778 -4911.4991378041 5.42E-05 54 Broy./Diag. 0.40E+00 7.3 0.00000798 -4911.4991429093 -5.11E-06 55 Broy./Diag. 0.40E+00 7.1 0.00000666 -4911.4991500732 -7.16E-06 56 Broy./Diag. 0.40E+00 6.9 0.00000378 -4911.4991631886 -1.31E-05 57 Broy./Diag. 0.40E+00 7.3 0.00000299 -4911.4991400501 2.31E-05 58 Broy./Diag. 0.40E+00 7.5 0.00000298 -4911.4991306365 9.41E-06 59 Broy./Diag. 0.40E+00 6.9 0.00000407 -4911.4991545943 -2.40E-05 60 Broy./Diag. 0.40E+00 7.2 0.00000411 -4911.4991455185 9.08E-06 61 Broy./Diag. 0.40E+00 7.1 0.00000394 -4911.4991360497 9.47E-06 62 Broy./Diag. 0.40E+00 7.3 0.00000288 -4911.4991274669 8.58E-06 63 Broy./Diag. 0.40E+00 7.3 0.00000263 -4911.4991427252 -1.53E-05 64 Broy./Diag. 0.40E+00 7.1 0.00000211 -4911.4991442337 -1.51E-06 65 Broy./Diag. 0.40E+00 7.0 0.00000193 -4911.4991264132 1.78E-05 66 Broy./Diag. 0.40E+00 7.5 0.00000209 -4911.4991304202 -4.01E-06 67 Broy./Diag. 0.40E+00 7.2 0.00000211 -4911.4991330557 -2.64E-06 68 Broy./Diag. 0.40E+00 7.1 0.00000120 -4911.4991360256 -2.97E-06 69 Broy./Diag. 0.40E+00 7.1 0.00000158 -4911.4991264923 9.53E-06 70 Broy./Diag. 0.40E+00 7.0 0.00000147 -4911.4991253010 1.19E-06 71 Broy./Diag. 0.40E+00 7.3 0.00000132 -4911.4991351831 -9.88E-06 72 Broy./Diag. 0.40E+00 7.3 0.00000146 -4911.4991299017 5.28E-06 73 Broy./Diag. 0.40E+00 7.3 0.00000144 -4911.4991267958 3.11E-06 74 Broy./Diag. 0.40E+00 6.7 0.00000085 -4911.4991242246 2.57E-06 *** SCF run converged in 74 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008324624567 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.64743890596856 Hartree energy: 1781.57429343064041 Exchange-correlation energy: -779.39195505106659 Electronic entropic energy: -0.23856227085683 Fermi energy: 0.08676318018197 Total energy: -4911.49912422458146 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.499121032792573 MD| *************************************************************************** MD| Step number 1222 MD| Time [fs] 2444.000000 MD| Conserved quantity [hartree] -0.491120997282E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 542.893415 592.011271 MD| Energy drift per atom [K] 0.227519439112E+03 0.268764032660E+03 MD| Potential energy [hartree] -0.491149912103E+04 -0.491156300975E+04 MD| Kinetic energy [hartree] 0.289148212381E+00 0.372885363039E+00 MD| Temperature [K] 770.512025 993.651850 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.02483424 -4911.4966277752 -4.91E+03 2 Broy./Diag. 0.40E+00 9.5 0.04022693 -4911.6144791785 -1.18E-01 3 Broy./Diag. 0.40E+00 7.2 0.03457724 -4911.2877552674 3.27E-01 4 Broy./Diag. 0.40E+00 10.5 0.02191645 -4911.5824251152 -2.95E-01 5 Broy./Diag. 0.40E+00 9.2 0.01257534 -4911.4980776080 8.43E-02 6 Broy./Diag. 0.40E+00 7.3 0.00461269 -4911.4926948685 5.38E-03 7 Broy./Diag. 0.40E+00 7.0 0.00432467 -4911.5116820813 -1.90E-02 8 Broy./Diag. 0.40E+00 7.1 0.00128789 -4911.4947582809 1.69E-02 9 Broy./Diag. 0.40E+00 7.3 0.00145483 -4911.5038176209 -9.06E-03 10 Broy./Diag. 0.40E+00 7.7 0.00117537 -4911.4948179498 9.00E-03 11 Broy./Diag. 0.40E+00 6.7 0.00060550 -4911.5006889460 -5.87E-03 12 Broy./Diag. 0.40E+00 9.8 0.00035553 -4911.4998424707 8.46E-04 13 Broy./Diag. 0.40E+00 7.7 0.00023863 -4911.4992352006 6.07E-04 14 Broy./Diag. 0.40E+00 10.1 0.00023972 -4911.4998220276 -5.87E-04 15 Broy./Diag. 0.40E+00 8.5 0.00027475 -4911.4988598561 9.62E-04 16 Broy./Diag. 0.40E+00 6.7 0.00033743 -4911.4999206331 -1.06E-03 17 Broy./Diag. 0.40E+00 7.1 0.00024144 -4911.4985312862 1.39E-03 18 Broy./Diag. 0.40E+00 6.7 0.00019373 -4911.4987184071 -1.87E-04 19 Broy./Diag. 0.40E+00 8.3 0.00012596 -4911.4987147917 3.62E-06 20 Broy./Diag. 0.40E+00 7.1 0.00014578 -4911.4984181656 2.97E-04 21 Broy./Diag. 0.40E+00 10.4 0.00010588 -4911.4991247207 -7.07E-04 22 Broy./Diag. 0.40E+00 7.2 0.00013474 -4911.4983082872 8.16E-04 23 Broy./Diag. 0.40E+00 8.7 0.00010387 -4911.4987224643 -4.14E-04 24 Broy./Diag. 0.40E+00 9.7 0.00007776 -4911.4985909970 1.31E-04 25 Broy./Diag. 0.40E+00 7.1 0.00005878 -4911.4984945085 9.65E-05 26 Broy./Diag. 0.40E+00 7.3 0.00007395 -4911.4984919324 2.58E-06 27 Broy./Diag. 0.40E+00 7.3 0.00005698 -4911.4981371695 3.55E-04 28 Broy./Diag. 0.40E+00 7.1 0.00008181 -4911.4985454413 -4.08E-04 29 Broy./Diag. 0.40E+00 7.5 0.00006446 -4911.4982930074 2.52E-04 30 Broy./Diag. 0.40E+00 7.2 0.00004045 -4911.4982780061 1.50E-05 31 Broy./Diag. 0.40E+00 6.8 0.00003364 -4911.4982783664 -3.60E-07 32 Broy./Diag. 0.40E+00 7.6 0.00004146 -4911.4982652383 1.31E-05 33 Broy./Diag. 0.40E+00 7.0 0.00002876 -4911.4983640318 -9.88E-05 34 Broy./Diag. 0.40E+00 6.9 0.00004237 -4911.4981154193 2.49E-04 35 Broy./Diag. 0.40E+00 7.5 0.00003736 -4911.4982240374 -1.09E-04 36 Broy./Diag. 0.40E+00 7.1 0.00002547 -4911.4981968606 2.72E-05 37 Broy./Diag. 0.40E+00 6.9 0.00002265 -4911.4981840309 1.28E-05 38 Broy./Diag. 0.40E+00 7.1 0.00002367 -4911.4981676850 1.63E-05 39 Broy./Diag. 0.40E+00 7.1 0.00001782 -4911.4980942669 7.34E-05 40 Broy./Diag. 0.40E+00 7.5 0.00002663 -4911.4982417251 -1.47E-04 41 Broy./Diag. 0.40E+00 7.1 0.00002128 -4911.4981301369 1.12E-04 42 Broy./Diag. 0.40E+00 7.5 0.00001287 -4911.4981246284 5.51E-06 43 Broy./Diag. 0.40E+00 6.9 0.00001295 -4911.4981234231 1.21E-06 44 Broy./Diag. 0.40E+00 6.9 0.00001412 -4911.4981187562 4.67E-06 45 Broy./Diag. 0.40E+00 7.7 0.00000824 -4911.4981456609 -2.69E-05 46 Broy./Diag. 0.40E+00 7.0 0.00001306 -4911.4980666529 7.90E-05 47 Broy./Diag. 0.40E+00 6.9 0.00001233 -4911.4981153787 -4.87E-05 48 Broy./Diag. 0.40E+00 7.3 0.00000769 -4911.4981078626 7.52E-06 49 Broy./Diag. 0.40E+00 8.1 0.00000801 -4911.4980973590 1.05E-05 50 Broy./Diag. 0.40E+00 7.1 0.00000817 -4911.4980873931 9.97E-06 51 Broy./Diag. 0.40E+00 6.7 0.00000599 -4911.4980708920 1.65E-05 52 Broy./Diag. 0.40E+00 7.3 0.00000834 -4911.4981095409 -3.86E-05 53 Broy./Diag. 0.40E+00 6.7 0.00000723 -4911.4980696825 3.99E-05 54 Broy./Diag. 0.40E+00 6.8 0.00000421 -4911.4980713438 -1.66E-06 55 Broy./Diag. 0.40E+00 7.1 0.00000442 -4911.4980727797 -1.44E-06 56 Broy./Diag. 0.40E+00 7.5 0.00000451 -4911.4980726804 9.93E-08 57 Broy./Diag. 0.40E+00 7.3 0.00000419 -4911.4980804106 -7.73E-06 58 Broy./Diag. 0.40E+00 7.3 0.00000500 -4911.4980533917 2.70E-05 59 Broy./Diag. 0.40E+00 7.1 0.00000527 -4911.4980763386 -2.29E-05 60 Broy./Diag. 0.40E+00 6.5 0.00000306 -4911.4980696647 6.67E-06 61 Broy./Diag. 0.40E+00 6.8 0.00000270 -4911.4980632640 6.40E-06 62 Broy./Diag. 0.40E+00 7.3 0.00000237 -4911.4980608459 2.42E-06 63 Broy./Diag. 0.40E+00 7.3 0.00000238 -4911.4980565235 4.32E-06 64 Broy./Diag. 0.40E+00 7.5 0.00000254 -4911.4980678424 -1.13E-05 65 Broy./Diag. 0.40E+00 7.1 0.00000269 -4911.4980533779 1.45E-05 66 Broy./Diag. 0.40E+00 7.3 0.00000180 -4911.4980558772 -2.50E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000179 -4911.4980576865 -1.81E-06 68 Broy./Diag. 0.40E+00 7.3 0.00000179 -4911.4980573283 3.58E-07 69 Broy./Diag. 0.40E+00 7.0 0.00000169 -4911.4980576320 -3.04E-07 70 Broy./Diag. 0.40E+00 6.9 0.00000159 -4911.4980493495 8.28E-06 71 Broy./Diag. 0.40E+00 6.5 0.00000178 -4911.4980574658 -8.12E-06 72 Broy./Diag. 0.40E+00 7.1 0.00000112 -4911.4980538318 3.63E-06 73 Broy./Diag. 0.40E+00 6.7 0.00000095 -4911.4980518489 1.98E-06 *** SCF run converged in 73 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008331519628 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.68277313797807 Hartree energy: 1781.55230269647291 Exchange-correlation energy: -779.40414663543288 Electronic entropic energy: -0.23864185863886 Fermi energy: 0.08682539658360 Total energy: -4911.49805184892739 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.498046055495251 MD| *************************************************************************** MD| Step number 1223 MD| Time [fs] 2446.000000 MD| Conserved quantity [hartree] -0.491120249684E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 552.462292 591.978933 MD| Energy drift per atom [K] 0.243050519071E+03 0.268743007710E+03 MD| Potential energy [hartree] -0.491149804606E+04 -0.491156295663E+04 MD| Kinetic energy [hartree] 0.295549212555E+00 0.372822128247E+00 MD| Temperature [K] 787.569186 993.483344 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.02609821 -4911.4968977047 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.03784631 -4911.6029068815 -1.06E-01 3 Broy./Diag. 0.40E+00 7.1 0.03909565 -4911.3160158303 2.87E-01 4 Broy./Diag. 0.40E+00 6.8 0.02054062 -4911.5752596387 -2.59E-01 5 Broy./Diag. 0.40E+00 7.1 0.01076033 -4911.5061109452 6.91E-02 6 Broy./Diag. 0.40E+00 6.9 0.00623704 -4911.4883314997 1.78E-02 7 Broy./Diag. 0.40E+00 6.9 0.00484818 -4911.5131858440 -2.49E-02 8 Broy./Diag. 0.40E+00 6.9 0.00146033 -4911.4966399296 1.65E-02 9 Broy./Diag. 0.40E+00 7.3 0.00114871 -4911.5017696018 -5.13E-03 10 Broy./Diag. 0.40E+00 6.7 0.00073423 -4911.4975338146 4.24E-03 11 Broy./Diag. 0.40E+00 7.3 0.00036572 -4911.5003511775 -2.82E-03 12 Broy./Diag. 0.40E+00 7.3 0.00034823 -4911.5004240263 -7.28E-05 13 Broy./Diag. 0.40E+00 7.1 0.00021815 -4911.4994105328 1.01E-03 14 Broy./Diag. 0.40E+00 7.3 0.00017922 -4911.4997678316 -3.57E-04 15 Broy./Diag. 0.40E+00 6.9 0.00016569 -4911.4995701277 1.98E-04 16 Broy./Diag. 0.40E+00 6.9 0.00015307 -4911.4994488787 1.21E-04 17 Broy./Diag. 0.40E+00 7.3 0.00013989 -4911.4992088540 2.40E-04 18 Broy./Diag. 0.40E+00 7.1 0.00014473 -4911.4987868469 4.22E-04 19 Broy./Diag. 0.40E+00 7.1 0.00011396 -4911.4990550605 -2.68E-04 20 Broy./Diag. 0.40E+00 7.1 0.00009932 -4911.4989668884 8.82E-05 21 Broy./Diag. 0.40E+00 6.9 0.00006462 -4911.4988983385 6.85E-05 22 Broy./Diag. 0.40E+00 6.9 0.00007082 -4911.4987976084 1.01E-04 23 Broy./Diag. 0.40E+00 6.7 0.00004512 -4911.4987532482 4.44E-05 24 Broy./Diag. 0.40E+00 7.3 0.00004409 -4911.4988972452 -1.44E-04 25 Broy./Diag. 0.40E+00 7.5 0.00004583 -4911.4987039986 1.93E-04 26 Broy./Diag. 0.40E+00 7.3 0.00003944 -4911.4986932927 1.07E-05 27 Broy./Diag. 0.40E+00 7.3 0.00004091 -4911.4986830987 1.02E-05 28 Broy./Diag. 0.40E+00 6.7 0.00004344 -4911.4987312444 -4.81E-05 29 Broy./Diag. 0.40E+00 6.7 0.00003341 -4911.4987122611 1.90E-05 30 Broy./Diag. 0.40E+00 6.7 0.00002799 -4911.4985445702 1.68E-04 31 Broy./Diag. 0.40E+00 6.7 0.00002672 -4911.4986554145 -1.11E-04 32 Broy./Diag. 0.40E+00 7.1 0.00002230 -4911.4986503186 5.10E-06 33 Broy./Diag. 0.40E+00 7.1 0.00002109 -4911.4986105921 3.97E-05 34 Broy./Diag. 0.40E+00 7.9 0.00001704 -4911.4985663075 4.43E-05 35 Broy./Diag. 0.40E+00 7.1 0.00001840 -4911.4985574083 8.90E-06 36 Broy./Diag. 0.40E+00 7.3 0.00001653 -4911.4986430075 -8.56E-05 37 Broy./Diag. 0.40E+00 7.7 0.00001485 -4911.4985504841 9.25E-05 38 Broy./Diag. 0.40E+00 6.7 0.00001494 -4911.4985273145 2.32E-05 39 Broy./Diag. 0.40E+00 7.5 0.00001702 -4911.4985527018 -2.54E-05 40 Broy./Diag. 0.40E+00 7.3 0.00001027 -4911.4985723328 -1.96E-05 41 Broy./Diag. 0.40E+00 7.3 0.00001040 -4911.4985509992 2.13E-05 42 Broy./Diag. 0.40E+00 7.5 0.00000829 -4911.4984970545 5.39E-05 43 Broy./Diag. 0.40E+00 7.8 0.00000689 -4911.4985372175 -4.02E-05 44 Broy./Diag. 0.40E+00 7.7 0.00000725 -4911.4985377317 -5.14E-07 45 Broy./Diag. 0.40E+00 7.2 0.00000709 -4911.4985205791 1.72E-05 46 Broy./Diag. 0.40E+00 6.8 0.00000568 -4911.4985021438 1.84E-05 47 Broy./Diag. 0.40E+00 7.3 0.00000739 -4911.4985112577 -9.11E-06 48 Broy./Diag. 0.40E+00 7.1 0.00000587 -4911.4985413730 -3.01E-05 49 Broy./Diag. 0.40E+00 6.9 0.00000459 -4911.4985014932 3.99E-05 50 Broy./Diag. 0.40E+00 7.1 0.00000472 -4911.4984970965 4.40E-06 51 Broy./Diag. 0.40E+00 6.8 0.00000387 -4911.4985033775 -6.28E-06 52 Broy./Diag. 0.40E+00 6.8 0.00000326 -4911.4985101528 -6.78E-06 53 Broy./Diag. 0.40E+00 7.2 0.00000312 -4911.4985020674 8.09E-06 54 Broy./Diag. 0.40E+00 7.1 0.00000280 -4911.4984866222 1.54E-05 55 Broy./Diag. 0.40E+00 7.3 0.00000268 -4911.4985030329 -1.64E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000325 -4911.4985039645 -9.32E-07 57 Broy./Diag. 0.40E+00 7.3 0.00000255 -4911.4984944472 9.52E-06 58 Broy./Diag. 0.40E+00 7.3 0.00000244 -4911.4984878860 6.56E-06 59 Broy./Diag. 0.40E+00 8.0 0.00000227 -4911.4984918084 -3.92E-06 60 Broy./Diag. 0.40E+00 7.5 0.00000159 -4911.4985000303 -8.22E-06 61 Broy./Diag. 0.40E+00 7.5 0.00000135 -4911.4984882163 1.18E-05 62 Broy./Diag. 0.40E+00 6.6 0.00000158 -4911.4984873070 9.09E-07 63 Broy./Diag. 0.40E+00 7.1 0.00000154 -4911.4984898213 -2.51E-06 64 Broy./Diag. 0.40E+00 7.3 0.00000129 -4911.4984922432 -2.42E-06 65 Broy./Diag. 0.40E+00 7.3 0.00000128 -4911.4984879773 4.27E-06 66 Broy./Diag. 0.40E+00 7.3 0.00000111 -4911.4984827324 5.24E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000104 -4911.4984897277 -7.00E-06 68 Broy./Diag. 0.40E+00 7.1 0.00000116 -4911.4984885883 1.14E-06 69 Broy./Diag. 0.40E+00 7.3 0.00000095 -4911.4984858136 2.77E-06 *** SCF run converged in 69 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008334555239 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.71608526471209 Hartree energy: 1781.53104254288701 Exchange-correlation energy: -779.41650623975829 Electronic entropic energy: -0.23876820915498 Fermi energy: 0.08688912033386 Total energy: -4911.49848581357583 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.498481151180385 MD| *************************************************************************** MD| Step number 1224 MD| Time [fs] 2448.000000 MD| Conserved quantity [hartree] -0.491118953286E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 501.714335 591.905188 MD| Energy drift per atom [K] 0.269982737763E+03 0.268744020561E+03 MD| Potential energy [hartree] -0.491149848115E+04 -0.491156290395E+04 MD| Kinetic energy [hartree] 0.308948291474E+00 0.372769943740E+00 MD| Temperature [K] 823.274582 993.344285 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02660120 -4911.4985770656 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.04917108 -4911.6315077778 -1.33E-01 3 Broy./Diag. 0.40E+00 7.3 0.05741133 -4911.2706867913 3.61E-01 4 Broy./Diag. 0.40E+00 7.3 0.02797570 -4911.6165733088 -3.46E-01 5 Broy./Diag. 0.40E+00 7.1 0.01180018 -4911.5190111154 9.76E-02 6 Broy./Diag. 0.40E+00 7.2 0.00972144 -4911.4694421200 4.96E-02 7 Broy./Diag. 0.40E+00 7.1 0.00583695 -4911.5135548963 -4.41E-02 8 Broy./Diag. 0.40E+00 7.1 0.00197404 -4911.5005620881 1.30E-02 9 Broy./Diag. 0.40E+00 7.1 0.00095306 -4911.5014640271 -9.02E-04 10 Broy./Diag. 0.40E+00 7.1 0.00071680 -4911.5014284471 3.56E-05 11 Broy./Diag. 0.40E+00 7.4 0.00055761 -4911.5024033925 -9.75E-04 12 Broy./Diag. 0.40E+00 7.3 0.00040007 -4911.5016468454 7.57E-04 13 Broy./Diag. 0.40E+00 7.3 0.00028734 -4911.5006684232 9.78E-04 14 Broy./Diag. 0.40E+00 7.1 0.00021980 -4911.5020137972 -1.35E-03 15 Broy./Diag. 0.40E+00 7.3 0.00014347 -4911.5012332733 7.81E-04 16 Broy./Diag. 0.40E+00 7.3 0.00019906 -4911.5006818934 5.51E-04 17 Broy./Diag. 0.40E+00 7.5 0.00014440 -4911.5008194827 -1.38E-04 18 Broy./Diag. 0.40E+00 7.2 0.00017657 -4911.5008288051 -9.32E-06 19 Broy./Diag. 0.40E+00 7.1 0.00017081 -4911.5011542737 -3.25E-04 20 Broy./Diag. 0.40E+00 7.3 0.00011262 -4911.5003290116 8.25E-04 21 Broy./Diag. 0.40E+00 7.3 0.00006316 -4911.5006574862 -3.28E-04 22 Broy./Diag. 0.40E+00 7.3 0.00007263 -4911.5007413280 -8.38E-05 23 Broy./Diag. 0.40E+00 7.7 0.00004361 -4911.5006107584 1.31E-04 24 Broy./Diag. 0.40E+00 7.2 0.00005287 -4911.5005835213 2.72E-05 25 Broy./Diag. 0.40E+00 7.3 0.00006924 -4911.5004511894 1.32E-04 26 Broy./Diag. 0.40E+00 7.3 0.00005397 -4911.5007090738 -2.58E-04 27 Broy./Diag. 0.40E+00 7.1 0.00003721 -4911.5004967916 2.12E-04 28 Broy./Diag. 0.40E+00 7.1 0.00004634 -4911.5004422936 5.45E-05 29 Broy./Diag. 0.40E+00 7.1 0.00003568 -4911.5005189917 -7.67E-05 30 Broy./Diag. 0.40E+00 7.3 0.00002900 -4911.5004739304 4.51E-05 31 Broy./Diag. 0.40E+00 7.1 0.00003353 -4911.5005125420 -3.86E-05 32 Broy./Diag. 0.40E+00 7.1 0.00002800 -4911.5003858966 1.27E-04 33 Broy./Diag. 0.40E+00 6.9 0.00001777 -4911.5004626185 -7.67E-05 34 Broy./Diag. 0.40E+00 7.5 0.00002083 -4911.5004443165 1.83E-05 35 Broy./Diag. 0.40E+00 7.5 0.00002213 -4911.5003858967 5.84E-05 36 Broy./Diag. 0.40E+00 7.3 0.00001914 -4911.5004285385 -4.26E-05 37 Broy./Diag. 0.40E+00 7.5 0.00002271 -4911.5003672610 6.13E-05 38 Broy./Diag. 0.40E+00 7.3 0.00001976 -4911.5004280449 -6.08E-05 39 Broy./Diag. 0.40E+00 7.5 0.00001171 -4911.5003742991 5.37E-05 40 Broy./Diag. 0.40E+00 7.3 0.00001016 -4911.5003728473 1.45E-06 41 Broy./Diag. 0.40E+00 7.2 0.00001079 -4911.5003852477 -1.24E-05 42 Broy./Diag. 0.40E+00 7.3 0.00000883 -4911.5003556503 2.96E-05 43 Broy./Diag. 0.40E+00 7.3 0.00001082 -4911.5003774914 -2.18E-05 44 Broy./Diag. 0.40E+00 7.1 0.00001164 -4911.5003424405 3.51E-05 45 Broy./Diag. 0.40E+00 6.9 0.00000803 -4911.5003637739 -2.13E-05 46 Broy./Diag. 0.40E+00 7.1 0.00000681 -4911.5003518876 1.19E-05 47 Broy./Diag. 0.40E+00 8.1 0.00000755 -4911.5003405791 1.13E-05 48 Broy./Diag. 0.40E+00 7.3 0.00000587 -4911.5003562884 -1.57E-05 49 Broy./Diag. 0.40E+00 7.3 0.00000603 -4911.5003325712 2.37E-05 50 Broy./Diag. 0.40E+00 6.7 0.00000557 -4911.5003456198 -1.30E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000422 -4911.5003338420 1.18E-05 52 Broy./Diag. 0.40E+00 7.5 0.00000357 -4911.5003353973 -1.56E-06 53 Broy./Diag. 0.40E+00 7.5 0.00000418 -4911.5003364596 -1.06E-06 54 Broy./Diag. 0.40E+00 7.1 0.00000375 -4911.5003232388 1.32E-05 55 Broy./Diag. 0.40E+00 7.8 0.00000454 -4911.5003391592 -1.59E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000387 -4911.5003252564 1.39E-05 57 Broy./Diag. 0.40E+00 7.1 0.00000272 -4911.5003280218 -2.77E-06 58 Broy./Diag. 0.40E+00 7.5 0.00000199 -4911.5003249076 3.11E-06 59 Broy./Diag. 0.40E+00 7.3 0.00000228 -4911.5003237953 1.11E-06 60 Broy./Diag. 0.40E+00 7.1 0.00000177 -4911.5003273831 -3.59E-06 61 Broy./Diag. 0.40E+00 7.3 0.00000235 -4911.5003171202 1.03E-05 62 Broy./Diag. 0.40E+00 7.7 0.00000218 -4911.5003231660 -6.05E-06 63 Broy./Diag. 0.40E+00 7.1 0.00000176 -4911.5003205669 2.60E-06 64 Broy./Diag. 0.40E+00 7.5 0.00000121 -4911.5003206996 -1.33E-07 65 Broy./Diag. 0.40E+00 7.5 0.00000156 -4911.5003188363 1.86E-06 66 Broy./Diag. 0.40E+00 7.1 0.00000111 -4911.5003158357 3.00E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000149 -4911.5003217984 -5.96E-06 68 Broy./Diag. 0.40E+00 7.1 0.00000123 -4911.5003164712 5.33E-06 69 Broy./Diag. 0.40E+00 7.1 0.00000093 -4911.5003165025 -3.13E-08 *** SCF run converged in 69 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008335094018 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.74893137479194 Hartree energy: 1781.50976285042179 Exchange-correlation energy: -779.42976951905439 Electronic entropic energy: -0.23890205090443 Fermi energy: 0.08695758817032 Total energy: -4911.50031650251731 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.500311248362777 MD| *************************************************************************** MD| Step number 1225 MD| Time [fs] 2450.000000 MD| Conserved quantity [hartree] -0.491119274593E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 509.865300 591.838217 MD| Energy drift per atom [K] 0.263307704354E+03 0.268739582752E+03 MD| Potential energy [hartree] -0.491150031125E+04 -0.491156285286E+04 MD| Kinetic energy [hartree] 0.307565321727E+00 0.372716715477E+00 MD| Temperature [K] 819.589293 993.202444 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.7 0.02667053 -4911.5006726605 -4.91E+03 2 Broy./Diag. 0.40E+00 7.8 0.06105066 -4911.6377094069 -1.37E-01 3 Broy./Diag. 0.40E+00 7.3 0.06352240 -4911.2608665193 3.77E-01 4 Broy./Diag. 0.40E+00 7.2 0.02726216 -4911.5927660085 -3.32E-01 5 Broy./Diag. 0.40E+00 7.1 0.01738658 -4911.5422032458 5.06E-02 6 Broy./Diag. 0.40E+00 7.1 0.00837529 -4911.4710961178 7.11E-02 7 Broy./Diag. 0.40E+00 7.3 0.00304611 -4911.5025321960 -3.14E-02 8 Broy./Diag. 0.40E+00 7.5 0.00214890 -4911.5127758542 -1.02E-02 9 Broy./Diag. 0.40E+00 7.1 0.00144365 -4911.4998972440 1.29E-02 10 Broy./Diag. 0.40E+00 6.9 0.00152311 -4911.5024290860 -2.53E-03 11 Broy./Diag. 0.40E+00 7.5 0.00128751 -4911.5074698935 -5.04E-03 12 Broy./Diag. 0.40E+00 7.1 0.00081177 -4911.5067756837 6.94E-04 13 Broy./Diag. 0.40E+00 7.1 0.00033085 -4911.5024794202 4.30E-03 14 Broy./Diag. 0.40E+00 6.9 0.00022199 -4911.5028026962 -3.23E-04 15 Broy./Diag. 0.40E+00 7.1 0.00023706 -4911.5043254843 -1.52E-03 16 Broy./Diag. 0.40E+00 6.8 0.00027169 -4911.5034490843 8.76E-04 17 Broy./Diag. 0.40E+00 6.7 0.00026206 -4911.5027311347 7.18E-04 18 Broy./Diag. 0.40E+00 7.3 0.00033827 -4911.5031181217 -3.87E-04 19 Broy./Diag. 0.40E+00 6.9 0.00024339 -4911.5045262834 -1.41E-03 20 Broy./Diag. 0.40E+00 7.3 0.00012097 -4911.5032412802 1.29E-03 21 Broy./Diag. 0.40E+00 7.3 0.00012182 -4911.5025441034 6.97E-04 22 Broy./Diag. 0.40E+00 6.9 0.00011536 -4911.5029582285 -4.14E-04 23 Broy./Diag. 0.40E+00 7.4 0.00011910 -4911.5031125651 -1.54E-04 24 Broy./Diag. 0.40E+00 7.1 0.00010011 -4911.5029722892 1.40E-04 25 Broy./Diag. 0.40E+00 7.1 0.00010292 -4911.5025476716 4.25E-04 26 Broy./Diag. 0.40E+00 7.3 0.00007327 -4911.5029641827 -4.17E-04 27 Broy./Diag. 0.40E+00 6.9 0.00008080 -4911.5031708107 -2.07E-04 28 Broy./Diag. 0.40E+00 7.1 0.00007119 -4911.5027120340 4.59E-04 29 Broy./Diag. 0.40E+00 7.1 0.00007576 -4911.5026615923 5.04E-05 30 Broy./Diag. 0.40E+00 7.1 0.00005794 -4911.5026968116 -3.52E-05 31 Broy./Diag. 0.40E+00 7.1 0.00004502 -4911.5028139237 -1.17E-04 32 Broy./Diag. 0.40E+00 7.7 0.00002328 -4911.5026696223 1.44E-04 33 Broy./Diag. 0.40E+00 7.8 0.00003009 -4911.5026087072 6.09E-05 34 Broy./Diag. 0.40E+00 7.7 0.00003553 -4911.5027301500 -1.21E-04 35 Broy./Diag. 0.40E+00 9.7 0.00004322 -4911.5026617762 6.84E-05 36 Broy./Diag. 0.40E+00 7.5 0.00003760 -4911.5026356392 2.61E-05 37 Broy./Diag. 0.40E+00 11.2 0.00003550 -4911.5025725110 6.31E-05 38 Broy./Diag. 0.40E+00 7.5 0.00002064 -4911.5026364894 -6.40E-05 39 Broy./Diag. 0.40E+00 7.1 0.00002280 -4911.5026015861 3.49E-05 40 Broy./Diag. 0.40E+00 7.3 0.00001733 -4911.5025568868 4.47E-05 41 Broy./Diag. 0.40E+00 6.9 0.00001660 -4911.5025944339 -3.75E-05 42 Broy./Diag. 0.40E+00 7.1 0.00001630 -4911.5025551530 3.93E-05 43 Broy./Diag. 0.40E+00 8.5 0.00001278 -4911.5025720799 -1.69E-05 44 Broy./Diag. 0.40E+00 7.0 0.00001196 -4911.5025445125 2.76E-05 45 Broy./Diag. 0.40E+00 10.3 0.00001742 -4911.5025529378 -8.43E-06 46 Broy./Diag. 0.40E+00 7.4 0.00001421 -4911.5025593080 -6.37E-06 47 Broy./Diag. 0.40E+00 10.9 0.00001318 -4911.5025064222 5.29E-05 48 Broy./Diag. 0.40E+00 7.7 0.00001033 -4911.5025371309 -3.07E-05 49 Broy./Diag. 0.40E+00 6.9 0.00000700 -4911.5025341783 2.95E-06 50 Broy./Diag. 0.40E+00 7.5 0.00000591 -4911.5025279518 6.23E-06 51 Broy./Diag. 0.40E+00 7.5 0.00000685 -4911.5025138139 1.41E-05 52 Broy./Diag. 0.40E+00 7.3 0.00000619 -4911.5025141293 -3.15E-07 53 Broy./Diag. 0.40E+00 6.7 0.00000760 -4911.5025326430 -1.85E-05 54 Broy./Diag. 0.40E+00 9.9 0.00000678 -4911.5025049826 2.77E-05 55 Broy./Diag. 0.40E+00 6.7 0.00000543 -4911.5024983943 6.59E-06 56 Broy./Diag. 0.40E+00 10.3 0.00000546 -4911.5025033068 -4.91E-06 57 Broy./Diag. 0.40E+00 8.7 0.00000493 -4911.5025164021 -1.31E-05 58 Broy./Diag. 0.40E+00 7.3 0.00000321 -4911.5025047714 1.16E-05 59 Broy./Diag. 0.40E+00 7.5 0.00000380 -4911.5024917071 1.31E-05 60 Broy./Diag. 0.40E+00 6.9 0.00000303 -4911.5025040135 -1.23E-05 61 Broy./Diag. 0.40E+00 7.3 0.00000274 -4911.5025032325 7.81E-07 62 Broy./Diag. 0.40E+00 6.9 0.00000327 -4911.5024978611 5.37E-06 63 Broy./Diag. 0.40E+00 7.1 0.00000325 -4911.5024868425 1.10E-05 64 Broy./Diag. 0.40E+00 6.7 0.00000236 -4911.5024943666 -7.52E-06 65 Broy./Diag. 0.40E+00 8.0 0.00000303 -4911.5025029170 -8.55E-06 66 Broy./Diag. 0.40E+00 7.5 0.00000204 -4911.5024908581 1.21E-05 67 Broy./Diag. 0.40E+00 7.3 0.00000159 -4911.5024884134 2.44E-06 68 Broy./Diag. 0.40E+00 7.1 0.00000183 -4911.5024909703 -2.56E-06 69 Broy./Diag. 0.40E+00 6.9 0.00000160 -4911.5024952555 -4.29E-06 70 Broy./Diag. 0.40E+00 7.1 0.00000114 -4911.5024890929 6.16E-06 71 Broy./Diag. 0.40E+00 7.5 0.00000177 -4911.5024842675 4.83E-06 72 Broy./Diag. 0.40E+00 7.1 0.00000147 -4911.5024904248 -6.16E-06 73 Broy./Diag. 0.40E+00 7.1 0.00000116 -4911.5024908427 -4.18E-07 74 Broy./Diag. 0.40E+00 7.5 0.00000127 -4911.5024880889 2.75E-06 75 Broy./Diag. 0.40E+00 7.1 0.00000108 -4911.5024840391 4.05E-06 76 Broy./Diag. 0.40E+00 7.1 0.00000072 -4911.5024876712 -3.63E-06 *** SCF run converged in 76 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008335047513 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.78392221822196 Hartree energy: 1781.48718133154307 Exchange-correlation energy: -779.44422547588692 Electronic entropic energy: -0.23902660053813 Fermi energy: 0.08702944291308 Total energy: -4911.50248767119592 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.502482092616447 MD| *************************************************************************** MD| Step number 1226 MD| Time [fs] 2452.000000 MD| Conserved quantity [hartree] -0.491118522114E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 578.325938 591.827195 MD| Energy drift per atom [K] 0.278940191869E+03 0.268747902988E+03 MD| Potential energy [hartree] -0.491150248209E+04 -0.491156280362E+04 MD| Kinetic energy [hartree] 0.317260956581E+00 0.372671482395E+00 MD| Temperature [K] 845.425881 993.081908 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.02806079 -4911.5029007694 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.07505127 -4911.6478630992 -1.45E-01 3 Broy./Diag. 0.40E+00 7.1 0.06986027 -4911.2235105655 4.24E-01 4 Broy./Diag. 0.40E+00 6.9 0.03304868 -4911.5810833054 -3.58E-01 5 Broy./Diag. 0.40E+00 8.0 0.01709148 -4911.5560242059 2.51E-02 6 Broy./Diag. 0.40E+00 7.1 0.00621362 -4911.4822684587 7.38E-02 7 Broy./Diag. 0.40E+00 6.7 0.00274492 -4911.4985339418 -1.63E-02 8 Broy./Diag. 0.40E+00 6.9 0.00232874 -4911.5195994639 -2.11E-02 9 Broy./Diag. 0.40E+00 7.5 0.00206452 -4911.5016921687 1.79E-02 10 Broy./Diag. 0.40E+00 6.9 0.00178852 -4911.5032296932 -1.54E-03 11 Broy./Diag. 0.40E+00 7.3 0.00137835 -4911.5087693779 -5.54E-03 12 Broy./Diag. 0.40E+00 7.9 0.00071156 -4911.5092564918 -4.87E-04 13 Broy./Diag. 0.40E+00 7.4 0.00032471 -4911.5050659870 4.19E-03 14 Broy./Diag. 0.40E+00 7.0 0.00023571 -4911.5043900236 6.76E-04 15 Broy./Diag. 0.40E+00 7.1 0.00026922 -4911.5064559307 -2.07E-03 16 Broy./Diag. 0.40E+00 7.3 0.00031806 -4911.5056784777 7.77E-04 17 Broy./Diag. 0.40E+00 7.1 0.00026822 -4911.5048296137 8.49E-04 18 Broy./Diag. 0.40E+00 7.1 0.00025003 -4911.5050669195 -2.37E-04 19 Broy./Diag. 0.40E+00 7.5 0.00024549 -4911.5063559958 -1.29E-03 20 Broy./Diag. 0.40E+00 6.9 0.00012317 -4911.5056145720 7.41E-04 21 Broy./Diag. 0.40E+00 7.5 0.00013505 -4911.5046517437 9.63E-04 22 Broy./Diag. 0.40E+00 7.2 0.00012460 -4911.5051041884 -4.52E-04 23 Broy./Diag. 0.40E+00 7.3 0.00011289 -4911.5052716248 -1.67E-04 24 Broy./Diag. 0.40E+00 7.2 0.00008362 -4911.5051889327 8.27E-05 25 Broy./Diag. 0.40E+00 7.5 0.00010621 -4911.5047712304 4.18E-04 26 Broy./Diag. 0.40E+00 7.3 0.00007077 -4911.5050268209 -2.56E-04 27 Broy./Diag. 0.40E+00 7.1 0.00009089 -4911.5054758002 -4.49E-04 28 Broy./Diag. 0.40E+00 6.9 0.00008216 -4911.5049437179 5.32E-04 29 Broy./Diag. 0.40E+00 7.1 0.00007379 -4911.5048529137 9.08E-05 30 Broy./Diag. 0.40E+00 6.9 0.00005012 -4911.5049009536 -4.80E-05 31 Broy./Diag. 0.40E+00 7.1 0.00005113 -4911.5050306343 -1.30E-04 32 Broy./Diag. 0.40E+00 7.1 0.00002036 -4911.5049165939 1.14E-04 33 Broy./Diag. 0.40E+00 6.7 0.00003432 -4911.5047860820 1.31E-04 34 Broy./Diag. 0.40E+00 7.2 0.00004080 -4911.5049564797 -1.70E-04 35 Broy./Diag. 0.40E+00 7.3 0.00004102 -4911.5049174489 3.90E-05 36 Broy./Diag. 0.40E+00 7.7 0.00003246 -4911.5048676699 4.98E-05 37 Broy./Diag. 0.40E+00 7.0 0.00004012 -4911.5047938323 7.38E-05 38 Broy./Diag. 0.40E+00 7.1 0.00001766 -4911.5048531059 -5.93E-05 39 Broy./Diag. 0.40E+00 7.7 0.00002104 -4911.5048758397 -2.27E-05 40 Broy./Diag. 0.40E+00 7.1 0.00002205 -4911.5047823233 9.35E-05 41 Broy./Diag. 0.40E+00 7.1 0.00001708 -4911.5048115813 -2.93E-05 42 Broy./Diag. 0.40E+00 7.1 0.00001415 -4911.5047979736 1.36E-05 43 Broy./Diag. 0.40E+00 7.1 0.00001570 -4911.5048147156 -1.67E-05 44 Broy./Diag. 0.40E+00 7.3 0.00001049 -4911.5047860480 2.87E-05 45 Broy./Diag. 0.40E+00 7.5 0.00001379 -4911.5047694735 1.66E-05 46 Broy./Diag. 0.40E+00 6.9 0.00001847 -4911.5048185966 -4.91E-05 47 Broy./Diag. 0.40E+00 7.1 0.00001348 -4911.5047631780 5.54E-05 48 Broy./Diag. 0.40E+00 7.1 0.00000970 -4911.5047740274 -1.08E-05 49 Broy./Diag. 0.40E+00 6.8 0.00000828 -4911.5047708486 3.18E-06 50 Broy./Diag. 0.40E+00 6.7 0.00000567 -4911.5047689882 1.86E-06 51 Broy./Diag. 0.40E+00 7.1 0.00000530 -4911.5047655992 3.39E-06 52 Broy./Diag. 0.40E+00 7.3 0.00000822 -4911.5047502401 1.54E-05 53 Broy./Diag. 0.40E+00 7.3 0.00000767 -4911.5047718486 -2.16E-05 54 Broy./Diag. 0.40E+00 7.7 0.00000605 -4911.5047538646 1.80E-05 55 Broy./Diag. 0.40E+00 7.2 0.00000508 -4911.5047477249 6.14E-06 56 Broy./Diag. 0.40E+00 7.5 0.00000513 -4911.5047487846 -1.06E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000436 -4911.5047530309 -4.25E-06 58 Broy./Diag. 0.40E+00 7.3 0.00000474 -4911.5047544425 -1.41E-06 59 Broy./Diag. 0.40E+00 7.5 0.00000407 -4911.5047370416 1.74E-05 60 Broy./Diag. 0.40E+00 7.1 0.00000282 -4911.5047469228 -9.88E-06 61 Broy./Diag. 0.40E+00 7.3 0.00000233 -4911.5047479796 -1.06E-06 62 Broy./Diag. 0.40E+00 7.3 0.00000313 -4911.5047428509 5.13E-06 63 Broy./Diag. 0.40E+00 8.1 0.00000280 -4911.5047363053 6.55E-06 64 Broy./Diag. 0.40E+00 7.5 0.00000346 -4911.5047364935 -1.88E-07 65 Broy./Diag. 0.40E+00 7.7 0.00000332 -4911.5047483644 -1.19E-05 66 Broy./Diag. 0.40E+00 7.5 0.00000199 -4911.5047372667 1.11E-05 67 Broy./Diag. 0.40E+00 7.1 0.00000152 -4911.5047337860 3.48E-06 68 Broy./Diag. 0.40E+00 7.1 0.00000194 -4911.5047366525 -2.87E-06 69 Broy./Diag. 0.40E+00 7.4 0.00000149 -4911.5047395405 -2.89E-06 70 Broy./Diag. 0.40E+00 7.3 0.00000162 -4911.5047367561 2.78E-06 71 Broy./Diag. 0.40E+00 7.7 0.00000185 -4911.5047300940 6.66E-06 72 Broy./Diag. 0.40E+00 6.9 0.00000134 -4911.5047358871 -5.79E-06 73 Broy./Diag. 0.40E+00 7.3 0.00000109 -4911.5047370209 -1.13E-06 74 Broy./Diag. 0.40E+00 7.1 0.00000142 -4911.5047339936 3.03E-06 75 Broy./Diag. 0.40E+00 7.3 0.00000102 -4911.5047305169 3.48E-06 76 Broy./Diag. 0.40E+00 7.1 0.00000108 -4911.5047323934 -1.88E-06 77 Broy./Diag. 0.40E+00 7.4 0.00000107 -4911.5047360663 -3.67E-06 78 Broy./Diag. 0.40E+00 7.1 0.00000072 -4911.5047315747 4.49E-06 *** SCF run converged in 78 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008334315576 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.82029569050883 Hartree energy: 1781.46389545319107 Exchange-correlation energy: -779.45940211070490 Electronic entropic energy: -0.23918143534780 Fermi energy: 0.08710018136928 Total energy: -4911.50473157470333 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.504728532515401 MD| *************************************************************************** MD| Step number 1227 MD| Time [fs] 2454.000000 MD| Conserved quantity [hartree] -0.491118460371E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 572.683667 591.811593 MD| Energy drift per atom [K] 0.280222880219E+03 0.268757255048E+03 MD| Potential energy [hartree] -0.491150472853E+04 -0.491156275629E+04 MD| Kinetic energy [hartree] 0.320124826127E+00 0.372628657084E+00 MD| Temperature [K] 853.057420 992.967789 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.02928729 -4911.5049359060 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.08281973 -4911.6661915830 -1.61E-01 3 Broy./Diag. 0.40E+00 7.1 0.07119143 -4911.1711700886 4.95E-01 4 Broy./Diag. 0.40E+00 7.1 0.03608737 -4911.5727613000 -4.02E-01 5 Broy./Diag. 0.40E+00 7.1 0.01812509 -4911.5697391566 3.02E-03 6 Broy./Diag. 0.40E+00 7.2 0.00537080 -4911.4847546254 8.50E-02 7 Broy./Diag. 0.40E+00 7.0 0.00298646 -4911.4973510512 -1.26E-02 8 Broy./Diag. 0.40E+00 7.9 0.00259536 -4911.5246282719 -2.73E-02 9 Broy./Diag. 0.40E+00 7.2 0.00215066 -4911.5038274651 2.08E-02 10 Broy./Diag. 0.40E+00 7.3 0.00197052 -4911.5037596767 6.78E-05 11 Broy./Diag. 0.40E+00 7.1 0.00154006 -4911.5099893018 -6.23E-03 12 Broy./Diag. 0.40E+00 7.2 0.00075946 -4911.5116868080 -1.70E-03 13 Broy./Diag. 0.40E+00 7.3 0.00023537 -4911.5070308860 4.66E-03 14 Broy./Diag. 0.40E+00 7.3 0.00027311 -4911.5058218419 1.21E-03 15 Broy./Diag. 0.40E+00 7.3 0.00026776 -4911.5083903711 -2.57E-03 16 Broy./Diag. 0.40E+00 7.3 0.00032936 -4911.5077764219 6.14E-04 17 Broy./Diag. 0.40E+00 6.7 0.00030724 -4911.5067408370 1.04E-03 18 Broy./Diag. 0.40E+00 6.7 0.00026496 -4911.5068169236 -7.61E-05 19 Broy./Diag. 0.40E+00 7.3 0.00020015 -4911.5082923522 -1.48E-03 20 Broy./Diag. 0.40E+00 7.0 0.00013905 -4911.5077496476 5.43E-04 21 Broy./Diag. 0.40E+00 7.3 0.00014778 -4911.5065552968 1.19E-03 22 Broy./Diag. 0.40E+00 7.3 0.00012297 -4911.5070323850 -4.77E-04 23 Broy./Diag. 0.40E+00 6.8 0.00012083 -4911.5073073631 -2.75E-04 24 Broy./Diag. 0.40E+00 7.3 0.00008840 -4911.5072791948 2.82E-05 25 Broy./Diag. 0.40E+00 7.2 0.00009307 -4911.5067966456 4.83E-04 26 Broy./Diag. 0.40E+00 6.9 0.00007416 -4911.5070179645 -2.21E-04 27 Broy./Diag. 0.40E+00 6.9 0.00009210 -4911.5075802154 -5.62E-04 28 Broy./Diag. 0.40E+00 6.8 0.00007914 -4911.5070693996 5.11E-04 29 Broy./Diag. 0.40E+00 7.5 0.00007671 -4911.5069181312 1.51E-04 30 Broy./Diag. 0.40E+00 7.1 0.00005280 -4911.5069512569 -3.31E-05 31 Broy./Diag. 0.40E+00 7.1 0.00004933 -4911.5071423259 -1.91E-04 32 Broy./Diag. 0.40E+00 6.7 0.00002462 -4911.5070275154 1.15E-04 33 Broy./Diag. 0.40E+00 7.3 0.00003920 -4911.5068488270 1.79E-04 34 Broy./Diag. 0.40E+00 6.9 0.00003998 -4911.5070438378 -1.95E-04 35 Broy./Diag. 0.40E+00 7.1 0.00004097 -4911.5070421559 1.68E-06 36 Broy./Diag. 0.40E+00 7.6 0.00003293 -4911.5070020690 4.01E-05 37 Broy./Diag. 0.40E+00 7.1 0.00003706 -4911.5069007118 1.01E-04 38 Broy./Diag. 0.40E+00 6.9 0.00001942 -4911.5069622626 -6.16E-05 39 Broy./Diag. 0.40E+00 7.0 0.00002378 -4911.5070161152 -5.39E-05 40 Broy./Diag. 0.40E+00 7.3 0.00002366 -4911.5069056943 1.10E-04 41 Broy./Diag. 0.40E+00 7.3 0.00001938 -4911.5069259230 -2.02E-05 42 Broy./Diag. 0.40E+00 7.1 0.00001542 -4911.5069220610 3.86E-06 43 Broy./Diag. 0.40E+00 7.3 0.00001593 -4911.5069479345 -2.59E-05 44 Broy./Diag. 0.40E+00 7.1 0.00000982 -4911.5069184521 2.95E-05 45 Broy./Diag. 0.40E+00 7.1 0.00001494 -4911.5068950375 2.34E-05 46 Broy./Diag. 0.40E+00 7.1 0.00001777 -4911.5069537644 -5.87E-05 47 Broy./Diag. 0.40E+00 7.5 0.00001399 -4911.5069041832 4.96E-05 48 Broy./Diag. 0.40E+00 6.9 0.00001080 -4911.5069103477 -6.16E-06 49 Broy./Diag. 0.40E+00 7.5 0.00000966 -4911.5069029265 7.42E-06 50 Broy./Diag. 0.40E+00 6.9 0.00000546 -4911.5069075961 -4.67E-06 51 Broy./Diag. 0.40E+00 7.2 0.00000572 -4911.5069061221 1.47E-06 52 Broy./Diag. 0.40E+00 7.0 0.00000841 -4911.5068857156 2.04E-05 53 Broy./Diag. 0.40E+00 7.3 0.00000777 -4911.5069094166 -2.37E-05 54 Broy./Diag. 0.40E+00 7.1 0.00000650 -4911.5068958983 1.35E-05 55 Broy./Diag. 0.40E+00 7.2 0.00000577 -4911.5068918628 4.04E-06 56 Broy./Diag. 0.40E+00 7.1 0.00000450 -4911.5068877692 4.09E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000414 -4911.5068926264 -4.86E-06 58 Broy./Diag. 0.40E+00 7.5 0.00000527 -4911.5069003983 -7.77E-06 59 Broy./Diag. 0.40E+00 7.2 0.00000441 -4911.5068788824 2.15E-05 60 Broy./Diag. 0.40E+00 7.1 0.00000330 -4911.5068875363 -8.65E-06 61 Broy./Diag. 0.40E+00 7.0 0.00000270 -4911.5068897841 -2.25E-06 62 Broy./Diag. 0.40E+00 6.9 0.00000289 -4911.5068877430 2.04E-06 63 Broy./Diag. 0.40E+00 7.9 0.00000264 -4911.5068804786 7.26E-06 64 Broy./Diag. 0.40E+00 7.1 0.00000355 -4911.5068778081 2.67E-06 65 Broy./Diag. 0.40E+00 6.9 0.00000336 -4911.5068921334 -1.43E-05 66 Broy./Diag. 0.40E+00 7.1 0.00000230 -4911.5068826968 9.44E-06 67 Broy./Diag. 0.40E+00 7.8 0.00000165 -4911.5068784589 4.24E-06 68 Broy./Diag. 0.40E+00 7.3 0.00000197 -4911.5068793022 -8.43E-07 69 Broy./Diag. 0.40E+00 6.9 0.00000161 -4911.5068837221 -4.42E-06 70 Broy./Diag. 0.40E+00 6.6 0.00000177 -4911.5068829794 7.43E-07 71 Broy./Diag. 0.40E+00 6.7 0.00000182 -4911.5068745416 8.44E-06 72 Broy./Diag. 0.40E+00 7.3 0.00000142 -4911.5068795050 -4.96E-06 73 Broy./Diag. 0.40E+00 7.6 0.00000104 -4911.5068813482 -1.84E-06 74 Broy./Diag. 0.40E+00 7.3 0.00000147 -4911.5068800638 1.28E-06 75 Broy./Diag. 0.40E+00 8.3 0.00000111 -4911.5068754552 4.61E-06 76 Broy./Diag. 0.40E+00 7.1 0.00000124 -4911.5068762105 -7.55E-07 77 Broy./Diag. 0.40E+00 7.1 0.00000114 -4911.5068815863 -5.38E-06 78 Broy./Diag. 0.40E+00 7.1 0.00000080 -4911.5068773404 4.25E-06 *** SCF run converged in 78 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008333314851 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.85453530717905 Hartree energy: 1781.44223177922913 Exchange-correlation energy: -779.47396341166780 Electronic entropic energy: -0.23934182989444 Fermi energy: 0.08716590210260 Total energy: -4911.50687734042549 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.506874345957840 MD| *************************************************************************** MD| Step number 1228 MD| Time [fs] 2456.000000 MD| Conserved quantity [hartree] -0.491117333513E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 567.880106 591.792105 MD| Energy drift per atom [K] 0.303632944091E+03 0.268785655446E+03 MD| Potential energy [hartree] -0.491150687435E+04 -0.491156271078E+04 MD| Kinetic energy [hartree] 0.333539212686E+00 0.372596825289E+00 MD| Temperature [K] 888.803607 992.882965 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02959437 -4911.5068503533 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.08911025 -4911.6623164351 -1.55E-01 3 Broy./Diag. 0.40E+00 6.9 0.07207741 -4911.1582499205 5.04E-01 4 Broy./Diag. 0.40E+00 7.5 0.03631362 -4911.5722859303 -4.14E-01 5 Broy./Diag. 0.40E+00 7.0 0.01775939 -4911.5654242813 6.86E-03 6 Broy./Diag. 0.40E+00 7.5 0.00475027 -4911.4896798638 7.57E-02 7 Broy./Diag. 0.40E+00 7.1 0.00294432 -4911.5032708707 -1.36E-02 8 Broy./Diag. 0.40E+00 7.1 0.00244125 -4911.5228416245 -1.96E-02 9 Broy./Diag. 0.40E+00 7.1 0.00238918 -4911.5042232722 1.86E-02 10 Broy./Diag. 0.40E+00 7.1 0.00204844 -4911.5065847728 -2.36E-03 11 Broy./Diag. 0.40E+00 7.0 0.00137491 -4911.5121513463 -5.57E-03 12 Broy./Diag. 0.40E+00 7.3 0.00074935 -4911.5126867299 -5.35E-04 13 Broy./Diag. 0.40E+00 8.1 0.00026175 -4911.5085044917 4.18E-03 14 Broy./Diag. 0.40E+00 7.5 0.00026270 -4911.5079585327 5.46E-04 15 Broy./Diag. 0.40E+00 6.9 0.00029591 -4911.5101376859 -2.18E-03 16 Broy./Diag. 0.40E+00 7.3 0.00036768 -4911.5092402529 8.97E-04 17 Broy./Diag. 0.40E+00 7.2 0.00031507 -4911.5084951647 7.45E-04 18 Broy./Diag. 0.40E+00 7.0 0.00028566 -4911.5088114304 -3.16E-04 19 Broy./Diag. 0.40E+00 7.1 0.00017017 -4911.5101825180 -1.37E-03 20 Broy./Diag. 0.40E+00 7.1 0.00014104 -4911.5094381432 7.44E-04 21 Broy./Diag. 0.40E+00 6.4 0.00017808 -4911.5084128545 1.03E-03 22 Broy./Diag. 0.40E+00 6.9 0.00013296 -4911.5090907415 -6.78E-04 23 Broy./Diag. 0.40E+00 6.9 0.00011860 -4911.5092332014 -1.42E-04 24 Broy./Diag. 0.40E+00 6.8 0.00009758 -4911.5091078473 1.25E-04 25 Broy./Diag. 0.40E+00 7.3 0.00008350 -4911.5087066199 4.01E-04 26 Broy./Diag. 0.40E+00 7.1 0.00006642 -4911.5090508465 -3.44E-04 27 Broy./Diag. 0.40E+00 7.2 0.00010442 -4911.5094706057 -4.20E-04 28 Broy./Diag. 0.40E+00 7.5 0.00008460 -4911.5089587464 5.12E-04 29 Broy./Diag. 0.40E+00 7.7 0.00007254 -4911.5088987945 6.00E-05 30 Broy./Diag. 0.40E+00 7.4 0.00005131 -4911.5089989342 -1.00E-04 31 Broy./Diag. 0.40E+00 7.3 0.00004710 -4911.5091544954 -1.56E-04 32 Broy./Diag. 0.40E+00 7.2 0.00002386 -4911.5089725578 1.82E-04 33 Broy./Diag. 0.40E+00 7.3 0.00004969 -4911.5088590481 1.14E-04 34 Broy./Diag. 0.40E+00 6.9 0.00004584 -4911.5090877908 -2.29E-04 35 Broy./Diag. 0.40E+00 7.0 0.00004029 -4911.5090509807 3.68E-05 36 Broy./Diag. 0.40E+00 6.7 0.00003124 -4911.5089836214 6.74E-05 37 Broy./Diag. 0.40E+00 7.3 0.00003583 -4911.5089150103 6.86E-05 38 Broy./Diag. 0.40E+00 7.1 0.00002156 -4911.5090352490 -1.20E-04 39 Broy./Diag. 0.40E+00 7.3 0.00002806 -4911.5090419229 -6.67E-06 40 Broy./Diag. 0.40E+00 7.1 0.00002740 -4911.5089190474 1.23E-04 41 Broy./Diag. 0.40E+00 6.9 0.00001953 -4911.5089567500 -3.77E-05 42 Broy./Diag. 0.40E+00 6.7 0.00001456 -4911.5089773045 -2.06E-05 43 Broy./Diag. 0.40E+00 7.3 0.00001696 -4911.5089914834 -1.42E-05 44 Broy./Diag. 0.40E+00 8.3 0.00001153 -4911.5089391310 5.24E-05 45 Broy./Diag. 0.40E+00 7.7 0.00001694 -4911.5089455439 -6.41E-06 46 Broy./Diag. 0.40E+00 10.1 0.00001920 -4911.5090112949 -6.58E-05 47 Broy./Diag. 0.40E+00 7.0 0.00001361 -4911.5089586309 5.27E-05 48 Broy./Diag. 0.40E+00 8.0 0.00000982 -4911.5089491484 9.48E-06 49 Broy./Diag. 0.40E+00 10.6 0.00001025 -4911.5089489476 2.01E-07 50 Broy./Diag. 0.40E+00 7.5 0.00000680 -4911.5089709327 -2.20E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000680 -4911.5089578535 1.31E-05 52 Broy./Diag. 0.40E+00 7.2 0.00000969 -4911.5089345345 2.33E-05 53 Broy./Diag. 0.40E+00 6.6 0.00000803 -4911.5089625640 -2.80E-05 54 Broy./Diag. 0.40E+00 8.4 0.00000642 -4911.5089593933 3.17E-06 55 Broy./Diag. 0.40E+00 6.5 0.00000625 -4911.5089531582 6.24E-06 56 Broy./Diag. 0.40E+00 9.5 0.00000505 -4911.5089409703 1.22E-05 57 Broy./Diag. 0.40E+00 7.7 0.00000453 -4911.5089532460 -1.23E-05 58 Broy./Diag. 0.40E+00 8.3 0.00000586 -4911.5089631958 -9.95E-06 59 Broy./Diag. 0.40E+00 9.9 0.00000464 -4911.5089411944 2.20E-05 60 Broy./Diag. 0.40E+00 6.9 0.00000349 -4911.5089451325 -3.94E-06 61 Broy./Diag. 0.40E+00 7.2 0.00000300 -4911.5089498567 -4.72E-06 62 Broy./Diag. 0.40E+00 7.5 0.00000248 -4911.5089523559 -2.50E-06 63 Broy./Diag. 0.40E+00 7.9 0.00000288 -4911.5089425477 9.81E-06 64 Broy./Diag. 0.40E+00 7.3 0.00000379 -4911.5089396626 2.89E-06 65 Broy./Diag. 0.40E+00 9.5 0.00000333 -4911.5089539375 -1.43E-05 66 Broy./Diag. 0.40E+00 7.9 0.00000240 -4911.5089480625 5.87E-06 67 Broy./Diag. 0.40E+00 8.0 0.00000183 -4911.5089430781 4.98E-06 68 Broy./Diag. 0.40E+00 10.4 0.00000165 -4911.5089418661 1.21E-06 69 Broy./Diag. 0.40E+00 6.9 0.00000181 -4911.5089480176 -6.15E-06 70 Broy./Diag. 0.40E+00 7.1 0.00000197 -4911.5089478908 1.27E-07 71 Broy./Diag. 0.40E+00 7.7 0.00000186 -4911.5089395803 8.31E-06 72 Broy./Diag. 0.40E+00 7.3 0.00000141 -4911.5089432569 -3.68E-06 73 Broy./Diag. 0.40E+00 7.0 0.00000115 -4911.5089459889 -2.73E-06 74 Broy./Diag. 0.40E+00 7.5 0.00000129 -4911.5089461033 -1.14E-07 75 Broy./Diag. 0.40E+00 7.9 0.00000123 -4911.5089408533 5.25E-06 76 Broy./Diag. 0.40E+00 7.6 0.00000135 -4911.5089415343 -6.81E-07 77 Broy./Diag. 0.40E+00 7.2 0.00000117 -4911.5089469152 -5.38E-06 78 Broy./Diag. 0.40E+00 7.1 0.00000079 -4911.5089435715 3.34E-06 *** SCF run converged in 78 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008332160187 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.88587013528786 Hartree energy: 1781.42282900327473 Exchange-correlation energy: -779.48780655545647 Electronic entropic energy: -0.23949695524873 Fermi energy: 0.08722843138506 Total energy: -4911.50894357152447 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.508941426462115 MD| *************************************************************************** MD| Step number 1229 MD| Time [fs] 2458.000000 MD| Conserved quantity [hartree] -0.491116998467E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 592.204199 591.792440 MD| Energy drift per atom [K] 0.310593410644E+03 0.268819673148E+03 MD| Potential energy [hartree] -0.491150894143E+04 -0.491156266703E+04 MD| Kinetic energy [hartree] 0.338956755056E+00 0.372569453385E+00 MD| Temperature [K] 903.240084 992.810025 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.03049942 -4911.5090510062 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.09512465 -4911.6780993447 -1.69E-01 3 Broy./Diag. 0.40E+00 7.1 0.07143629 -4911.0934582497 5.85E-01 4 Broy./Diag. 0.40E+00 7.0 0.03360845 -4911.5793417775 -4.86E-01 5 Broy./Diag. 0.40E+00 7.0 0.01572986 -4911.5643065079 1.50E-02 6 Broy./Diag. 0.40E+00 6.9 0.00485297 -4911.4916695839 7.26E-02 7 Broy./Diag. 0.40E+00 7.1 0.00438418 -4911.5111388971 -1.95E-02 8 Broy./Diag. 0.40E+00 7.5 0.00177013 -4911.5165739496 -5.44E-03 9 Broy./Diag. 0.40E+00 7.0 0.00207576 -4911.5080981758 8.48E-03 10 Broy./Diag. 0.40E+00 7.5 0.00184417 -4911.5125065221 -4.41E-03 11 Broy./Diag. 0.40E+00 7.2 0.00076203 -4911.5126712645 -1.65E-04 12 Broy./Diag. 0.40E+00 7.1 0.00050264 -4911.5117474761 9.24E-04 13 Broy./Diag. 0.40E+00 7.1 0.00025921 -4911.5096988043 2.05E-03 14 Broy./Diag. 0.40E+00 7.8 0.00025312 -4911.5110662201 -1.37E-03 15 Broy./Diag. 0.40E+00 6.8 0.00021804 -4911.5117804074 -7.14E-04 16 Broy./Diag. 0.40E+00 7.1 0.00041892 -4911.5107365946 1.04E-03 17 Broy./Diag. 0.40E+00 7.3 0.00030192 -4911.5109916611 -2.55E-04 18 Broy./Diag. 0.40E+00 7.8 0.00019694 -4911.5114853447 -4.94E-04 19 Broy./Diag. 0.40E+00 7.3 0.00016411 -4911.5118553191 -3.70E-04 20 Broy./Diag. 0.40E+00 7.5 0.00012229 -4911.5109141872 9.41E-04 21 Broy./Diag. 0.40E+00 7.1 0.00009712 -4911.5108222469 9.19E-05 22 Broy./Diag. 0.40E+00 6.9 0.00010166 -4911.5113438422 -5.22E-04 23 Broy./Diag. 0.40E+00 7.1 0.00008080 -4911.5111947672 1.49E-04 24 Broy./Diag. 0.40E+00 6.4 0.00006122 -4911.5110771128 1.18E-04 25 Broy./Diag. 0.40E+00 7.1 0.00006956 -4911.5110675798 9.53E-06 26 Broy./Diag. 0.40E+00 7.3 0.00005416 -4911.5114245716 -3.57E-04 27 Broy./Diag. 0.40E+00 7.5 0.00006568 -4911.5112614876 1.63E-04 28 Broy./Diag. 0.40E+00 7.3 0.00009083 -4911.5109615665 3.00E-04 29 Broy./Diag. 0.40E+00 7.3 0.00006600 -4911.5111629123 -2.01E-04 30 Broy./Diag. 0.40E+00 7.1 0.00004522 -4911.5112465498 -8.36E-05 31 Broy./Diag. 0.40E+00 7.2 0.00003817 -4911.5112318979 1.47E-05 32 Broy./Diag. 0.40E+00 7.5 0.00002027 -4911.5110606661 1.71E-04 33 Broy./Diag. 0.40E+00 6.9 0.00002635 -4911.5111683720 -1.08E-04 34 Broy./Diag. 0.40E+00 7.3 0.00003355 -4911.5112761693 -1.08E-04 35 Broy./Diag. 0.40E+00 7.3 0.00002894 -4911.5111658855 1.10E-04 36 Broy./Diag. 0.40E+00 6.9 0.00002677 -4911.5111380333 2.79E-05 37 Broy./Diag. 0.40E+00 7.4 0.00002693 -4911.5111650461 -2.70E-05 38 Broy./Diag. 0.40E+00 7.9 0.00001439 -4911.5112629603 -9.79E-05 39 Broy./Diag. 0.40E+00 7.5 0.00001171 -4911.5111703630 9.26E-05 40 Broy./Diag. 0.40E+00 6.7 0.00001835 -4911.5111291610 4.12E-05 41 Broy./Diag. 0.40E+00 6.9 0.00001152 -4911.5111890169 -5.99E-05 42 Broy./Diag. 0.40E+00 7.1 0.00000977 -4911.5111943411 -5.32E-06 43 Broy./Diag. 0.40E+00 7.1 0.00001032 -4911.5111812085 1.31E-05 44 Broy./Diag. 0.40E+00 6.9 0.00000763 -4911.5111525180 2.87E-05 45 Broy./Diag. 0.40E+00 7.1 0.00000689 -4911.5112030052 -5.05E-05 46 Broy./Diag. 0.40E+00 7.2 0.00001323 -4911.5112070720 -4.07E-06 47 Broy./Diag. 0.40E+00 6.9 0.00001067 -4911.5111640310 4.30E-05 48 Broy./Diag. 0.40E+00 7.6 0.00000785 -4911.5111636076 4.23E-07 49 Broy./Diag. 0.40E+00 6.8 0.00000653 -4911.5111760744 -1.25E-05 50 Broy./Diag. 0.40E+00 6.9 0.00000333 -4911.5111905358 -1.45E-05 51 Broy./Diag. 0.40E+00 7.1 0.00000310 -4911.5111686578 2.19E-05 52 Broy./Diag. 0.40E+00 6.7 0.00000586 -4911.5111727712 -4.11E-06 53 Broy./Diag. 0.40E+00 7.1 0.00000602 -4911.5111903024 -1.75E-05 54 Broy./Diag. 0.40E+00 7.1 0.00000418 -4911.5111826772 7.63E-06 55 Broy./Diag. 0.40E+00 7.5 0.00000430 -4911.5111755842 7.09E-06 56 Broy./Diag. 0.40E+00 6.9 0.00000283 -4911.5111695740 6.01E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000286 -4911.5111857189 -1.61E-05 58 Broy./Diag. 0.40E+00 7.0 0.00000242 -4911.5111794430 6.28E-06 59 Broy./Diag. 0.40E+00 7.1 0.00000269 -4911.5111728083 6.63E-06 60 Broy./Diag. 0.40E+00 6.7 0.00000161 -4911.5111766658 -3.86E-06 61 Broy./Diag. 0.40E+00 7.3 0.00000165 -4911.5111791369 -2.47E-06 62 Broy./Diag. 0.40E+00 6.9 0.00000147 -4911.5111799032 -7.66E-07 63 Broy./Diag. 0.40E+00 7.3 0.00000198 -4911.5111731799 6.72E-06 64 Broy./Diag. 0.40E+00 7.4 0.00000172 -4911.5111784124 -5.23E-06 65 Broy./Diag. 0.40E+00 6.7 0.00000232 -4911.5111818752 -3.46E-06 66 Broy./Diag. 0.40E+00 7.5 0.00000122 -4911.5111772108 4.66E-06 67 Broy./Diag. 0.40E+00 7.5 0.00000096 -4911.5111754187 1.79E-06 *** SCF run converged in 67 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008330419332 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.91510890605150 Hartree energy: 1781.40479293794260 Exchange-correlation energy: -779.50108608202299 Electronic entropic energy: -0.23965197741096 Fermi energy: 0.08729101472155 Total energy: -4911.51117541867006 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.511176499163412 MD| *************************************************************************** MD| Step number 1230 MD| Time [fs] 2460.000000 MD| Conserved quantity [hartree] -0.491116209319E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 488.440989 591.708415 MD| Energy drift per atom [K] 0.326987687934E+03 0.268866964217E+03 MD| Potential energy [hartree] -0.491151117650E+04 -0.491156262517E+04 MD| Kinetic energy [hartree] 0.349083310385E+00 0.372550358959E+00 MD| Temperature [K] 930.224974 992.759143 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.03337329 -4911.5112129284 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.09845106 -4911.6864662196 -1.75E-01 3 Broy./Diag. 0.40E+00 7.1 0.07663406 -4911.0522826172 6.34E-01 4 Broy./Diag. 0.40E+00 7.4 0.03615978 -4911.5471900545 -4.95E-01 5 Broy./Diag. 0.40E+00 7.5 0.01674821 -4911.5822449205 -3.51E-02 6 Broy./Diag. 0.40E+00 7.0 0.00482643 -4911.4913293719 9.09E-02 7 Broy./Diag. 0.40E+00 7.5 0.00435125 -4911.5178747335 -2.65E-02 8 Broy./Diag. 0.40E+00 6.8 0.00173821 -4911.5121592322 5.72E-03 9 Broy./Diag. 0.40E+00 7.1 0.00177293 -4911.5150810325 -2.92E-03 10 Broy./Diag. 0.40E+00 7.3 0.00176568 -4911.5049518813 1.01E-02 11 Broy./Diag. 0.40E+00 7.1 0.00128333 -4911.5132338229 -8.28E-03 12 Broy./Diag. 0.40E+00 8.0 0.00054625 -4911.5149905269 -1.76E-03 13 Broy./Diag. 0.40E+00 8.2 0.00031657 -4911.5118489519 3.14E-03 14 Broy./Diag. 0.40E+00 7.1 0.00024472 -4911.5131513334 -1.30E-03 15 Broy./Diag. 0.40E+00 7.3 0.00023386 -4911.5130437323 1.08E-04 16 Broy./Diag. 0.40E+00 7.5 0.00036770 -4911.5141654472 -1.12E-03 17 Broy./Diag. 0.40E+00 7.5 0.00034453 -4911.5124251429 1.74E-03 18 Broy./Diag. 0.40E+00 7.5 0.00020193 -4911.5124455765 -2.04E-05 19 Broy./Diag. 0.40E+00 7.3 0.00017511 -4911.5137441818 -1.30E-03 20 Broy./Diag. 0.40E+00 7.3 0.00014187 -4911.5130015337 7.43E-04 21 Broy./Diag. 0.40E+00 7.0 0.00011774 -4911.5132088927 -2.07E-04 22 Broy./Diag. 0.40E+00 7.1 0.00013124 -4911.5128679451 3.41E-04 23 Broy./Diag. 0.40E+00 6.7 0.00015044 -4911.5135061632 -6.38E-04 24 Broy./Diag. 0.40E+00 7.5 0.00011405 -4911.5134726218 3.35E-05 25 Broy./Diag. 0.40E+00 7.1 0.00008102 -4911.5129448835 5.28E-04 26 Broy./Diag. 0.40E+00 6.9 0.00005457 -4911.5133025014 -3.58E-04 27 Broy./Diag. 0.40E+00 7.1 0.00005419 -4911.5132086853 9.38E-05 28 Broy./Diag. 0.40E+00 6.9 0.00006157 -4911.5133821369 -1.73E-04 29 Broy./Diag. 0.40E+00 8.1 0.00006039 -4911.5130981383 2.84E-04 30 Broy./Diag. 0.40E+00 6.9 0.00005916 -4911.5131784519 -8.03E-05 31 Broy./Diag. 0.40E+00 7.1 0.00005071 -4911.5134052518 -2.27E-04 32 Broy./Diag. 0.40E+00 7.3 0.00003368 -4911.5131876881 2.18E-04 33 Broy./Diag. 0.40E+00 7.1 0.00003457 -4911.5132734449 -8.58E-05 34 Broy./Diag. 0.40E+00 7.0 0.00003553 -4911.5131611903 1.12E-04 35 Broy./Diag. 0.40E+00 7.1 0.00003188 -4911.5133316764 -1.70E-04 36 Broy./Diag. 0.40E+00 6.8 0.00003438 -4911.5132812377 5.04E-05 37 Broy./Diag. 0.40E+00 7.3 0.00002732 -4911.5131784607 1.03E-04 38 Broy./Diag. 0.40E+00 7.2 0.00001562 -4911.5133008749 -1.22E-04 39 Broy./Diag. 0.40E+00 6.9 0.00001969 -4911.5132579910 4.29E-05 40 Broy./Diag. 0.40E+00 7.1 0.00002351 -4911.5133259663 -6.80E-05 41 Broy./Diag. 0.40E+00 7.4 0.00001647 -4911.5132184913 1.07E-04 42 Broy./Diag. 0.40E+00 7.2 0.00002001 -4911.5132635179 -4.50E-05 43 Broy./Diag. 0.40E+00 7.2 0.00001592 -4911.5133154486 -5.19E-05 44 Broy./Diag. 0.40E+00 7.7 0.00000959 -4911.5132443430 7.11E-05 45 Broy./Diag. 0.40E+00 6.9 0.00000684 -4911.5132769368 -3.26E-05 46 Broy./Diag. 0.40E+00 7.1 0.00000965 -4911.5132528076 2.41E-05 47 Broy./Diag. 0.40E+00 7.3 0.00000832 -4911.5132975229 -4.47E-05 48 Broy./Diag. 0.40E+00 7.3 0.00001090 -4911.5132743925 2.31E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000830 -4911.5132537849 2.06E-05 50 Broy./Diag. 0.40E+00 6.8 0.00000677 -4911.5132917982 -3.80E-05 51 Broy./Diag. 0.40E+00 7.8 0.00000418 -4911.5132698220 2.20E-05 52 Broy./Diag. 0.40E+00 7.3 0.00000658 -4911.5132872994 -1.75E-05 53 Broy./Diag. 0.40E+00 7.6 0.00000526 -4911.5132573603 2.99E-05 54 Broy./Diag. 0.40E+00 6.9 0.00000604 -4911.5132745745 -1.72E-05 55 Broy./Diag. 0.40E+00 7.3 0.00000394 -4911.5132849337 -1.04E-05 56 Broy./Diag. 0.40E+00 7.5 0.00000368 -4911.5132674628 1.75E-05 57 Broy./Diag. 0.40E+00 7.1 0.00000196 -4911.5132795190 -1.21E-05 58 Broy./Diag. 0.40E+00 7.1 0.00000346 -4911.5132719305 7.59E-06 59 Broy./Diag. 0.40E+00 7.3 0.00000368 -4911.5132875654 -1.56E-05 60 Broy./Diag. 0.40E+00 7.1 0.00000430 -4911.5132753814 1.22E-05 61 Broy./Diag. 0.40E+00 6.9 0.00000257 -4911.5132705119 4.87E-06 62 Broy./Diag. 0.40E+00 6.9 0.00000226 -4911.5132819580 -1.14E-05 63 Broy./Diag. 0.40E+00 7.3 0.00000113 -4911.5132750524 6.91E-06 64 Broy./Diag. 0.40E+00 7.1 0.00000153 -4911.5132797002 -4.65E-06 65 Broy./Diag. 0.40E+00 7.7 0.00000157 -4911.5132727813 6.92E-06 66 Broy./Diag. 0.40E+00 7.1 0.00000204 -4911.5132785314 -5.75E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000145 -4911.5132803123 -1.78E-06 68 Broy./Diag. 0.40E+00 7.1 0.00000156 -4911.5132741267 6.19E-06 69 Broy./Diag. 0.40E+00 7.5 0.00000080 -4911.5132786368 -4.51E-06 *** SCF run converged in 69 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008328354028 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.94047116776301 Hartree energy: 1781.38906379376067 Exchange-correlation energy: -779.51268848127029 Electronic entropic energy: -0.23978586470476 Fermi energy: 0.08735029042795 Total energy: -4911.51327863682127 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.513277776872201 MD| *************************************************************************** MD| Step number 1231 MD| Time [fs] 2462.000000 MD| Conserved quantity [hartree] -0.491115924682E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 507.453799 591.639971 MD| Energy drift per atom [K] 0.332900918443E+03 0.268918982051E+03 MD| Potential energy [hartree] -0.491151327778E+04 -0.491156258508E+04 MD| Kinetic energy [hartree] 0.354030956678E+00 0.372535314766E+00 MD| Temperature [K] 943.409289 992.719054 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.03783937 -4911.5130106361 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.11285917 -4911.6686970964 -1.56E-01 3 Broy./Diag. 0.40E+00 7.1 0.08757332 -4911.0849906363 5.84E-01 4 Broy./Diag. 0.40E+00 7.1 0.03752088 -4911.5268781437 -4.42E-01 5 Broy./Diag. 0.40E+00 7.1 0.01787267 -4911.5857045201 -5.88E-02 6 Broy./Diag. 0.40E+00 7.3 0.00591807 -4911.4923213357 9.34E-02 7 Broy./Diag. 0.40E+00 6.8 0.00357450 -4911.5262342766 -3.39E-02 8 Broy./Diag. 0.40E+00 7.5 0.00308067 -4911.5087357861 1.75E-02 9 Broy./Diag. 0.40E+00 7.6 0.00223374 -4911.5182919531 -9.56E-03 10 Broy./Diag. 0.40E+00 7.0 0.00198449 -4911.5086198661 9.67E-03 11 Broy./Diag. 0.40E+00 6.7 0.00198552 -4911.5137241188 -5.10E-03 12 Broy./Diag. 0.40E+00 7.3 0.00094162 -4911.5184707211 -4.75E-03 13 Broy./Diag. 0.40E+00 6.7 0.00035295 -4911.5132862450 5.18E-03 14 Broy./Diag. 0.40E+00 7.3 0.00032295 -4911.5155194631 -2.23E-03 15 Broy./Diag. 0.40E+00 7.1 0.00025698 -4911.5145712130 9.48E-04 16 Broy./Diag. 0.40E+00 7.1 0.00034853 -4911.5156103563 -1.04E-03 17 Broy./Diag. 0.40E+00 7.9 0.00041318 -4911.5145465114 1.06E-03 18 Broy./Diag. 0.40E+00 7.3 0.00026337 -4911.5141709829 3.76E-04 19 Broy./Diag. 0.40E+00 7.3 0.00020092 -4911.5157119225 -1.54E-03 20 Broy./Diag. 0.40E+00 7.5 0.00017119 -4911.5147046449 1.01E-03 21 Broy./Diag. 0.40E+00 7.3 0.00013459 -4911.5152471248 -5.42E-04 22 Broy./Diag. 0.40E+00 6.9 0.00011868 -4911.5147685224 4.79E-04 23 Broy./Diag. 0.40E+00 7.0 0.00016068 -4911.5152083302 -4.40E-04 24 Broy./Diag. 0.40E+00 7.7 0.00011182 -4911.5153021684 -9.38E-05 25 Broy./Diag. 0.40E+00 8.0 0.00010963 -4911.5146236812 6.78E-04 26 Broy./Diag. 0.40E+00 7.6 0.00007515 -4911.5151808056 -5.57E-04 27 Broy./Diag. 0.40E+00 7.1 0.00006674 -4911.5149272106 2.54E-04 28 Broy./Diag. 0.40E+00 7.1 0.00006103 -4911.5151743854 -2.47E-04 29 Broy./Diag. 0.40E+00 7.3 0.00006962 -4911.5149640982 2.10E-04 30 Broy./Diag. 0.40E+00 7.5 0.00004567 -4911.5149702260 -6.13E-06 31 Broy./Diag. 0.40E+00 6.9 0.00005191 -4911.5152220208 -2.52E-04 32 Broy./Diag. 0.40E+00 7.3 0.00003425 -4911.5149652817 2.57E-04 33 Broy./Diag. 0.40E+00 7.3 0.00003996 -4911.5151189703 -1.54E-04 34 Broy./Diag. 0.40E+00 6.7 0.00003585 -4911.5149947727 1.24E-04 35 Broy./Diag. 0.40E+00 6.7 0.00004307 -4911.5151340769 -1.39E-04 36 Broy./Diag. 0.40E+00 7.1 0.00003168 -4911.5151263357 7.74E-06 37 Broy./Diag. 0.40E+00 7.1 0.00003025 -4911.5149888969 1.37E-04 38 Broy./Diag. 0.40E+00 7.4 0.00001246 -4911.5151499175 -1.61E-04 39 Broy./Diag. 0.40E+00 6.9 0.00001903 -4911.5150832549 6.67E-05 40 Broy./Diag. 0.40E+00 7.4 0.00002133 -4911.5151394251 -5.62E-05 41 Broy./Diag. 0.40E+00 7.3 0.00002179 -4911.5150636787 7.57E-05 42 Broy./Diag. 0.40E+00 8.4 0.00001829 -4911.5150898284 -2.61E-05 43 Broy./Diag. 0.40E+00 7.7 0.00001797 -4911.5151598220 -7.00E-05 44 Broy./Diag. 0.40E+00 7.3 0.00001048 -4911.5150607925 9.90E-05 45 Broy./Diag. 0.40E+00 7.3 0.00001006 -4911.5151158898 -5.51E-05 46 Broy./Diag. 0.40E+00 7.2 0.00000953 -4911.5150882929 2.76E-05 47 Broy./Diag. 0.40E+00 6.9 0.00000978 -4911.5151249317 -3.66E-05 48 Broy./Diag. 0.40E+00 7.6 0.00000960 -4911.5151121250 1.28E-05 49 Broy./Diag. 0.40E+00 7.4 0.00000713 -4911.5150827438 2.94E-05 50 Broy./Diag. 0.40E+00 7.1 0.00000626 -4911.5151320695 -4.93E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000607 -4911.5151019238 3.01E-05 52 Broy./Diag. 0.40E+00 6.9 0.00000692 -4911.5151192512 -1.73E-05 53 Broy./Diag. 0.40E+00 7.2 0.00000573 -4911.5150957264 2.35E-05 54 Broy./Diag. 0.40E+00 7.1 0.00000624 -4911.5151094479 -1.37E-05 55 Broy./Diag. 0.40E+00 7.2 0.00000365 -4911.5151275370 -1.81E-05 56 Broy./Diag. 0.40E+00 6.8 0.00000341 -4911.5151014326 2.61E-05 57 Broy./Diag. 0.40E+00 7.5 0.00000256 -4911.5151188749 -1.74E-05 58 Broy./Diag. 0.40E+00 7.5 0.00000308 -4911.5151118135 7.06E-06 59 Broy./Diag. 0.40E+00 7.1 0.00000322 -4911.5151219748 -1.02E-05 60 Broy./Diag. 0.40E+00 7.3 0.00000445 -4911.5151137556 8.22E-06 61 Broy./Diag. 0.40E+00 7.1 0.00000273 -4911.5151050160 8.74E-06 62 Broy./Diag. 0.40E+00 7.1 0.00000220 -4911.5151234059 -1.84E-05 63 Broy./Diag. 0.40E+00 7.3 0.00000162 -4911.5151119652 1.14E-05 64 Broy./Diag. 0.40E+00 7.3 0.00000169 -4911.5151171263 -5.16E-06 65 Broy./Diag. 0.40E+00 7.1 0.00000150 -4911.5151120451 5.08E-06 66 Broy./Diag. 0.40E+00 7.4 0.00000201 -4911.5151166369 -4.59E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000146 -4911.5151199335 -3.30E-06 68 Broy./Diag. 0.40E+00 7.1 0.00000121 -4911.5151109679 8.97E-06 69 Broy./Diag. 0.40E+00 7.5 0.00000101 -4911.5151182759 -7.31E-06 70 Broy./Diag. 0.40E+00 6.7 0.00000110 -4911.5151149424 3.33E-06 71 Broy./Diag. 0.40E+00 7.3 0.00000112 -4911.5151182984 -3.36E-06 72 Broy./Diag. 0.40E+00 7.1 0.00000134 -4911.5151152948 3.00E-06 73 Broy./Diag. 0.40E+00 8.3 0.00000082 -4911.5151140876 1.21E-06 *** SCF run converged in 73 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008326806811 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.96284728121600 Hartree energy: 1781.37510356958182 Exchange-correlation energy: -779.52279572072553 Electronic entropic energy: -0.23993000619003 Fermi energy: 0.08740454537677 Total energy: -4911.51511408763599 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.515117482091227 MD| *************************************************************************** MD| Step number 1232 MD| Time [fs] 2464.000000 MD| Conserved quantity [hartree] -0.491116748416E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 537.437477 591.595975 MD| Energy drift per atom [K] 0.315788143506E+03 0.268957025202E+03 MD| Potential energy [hartree] -0.491151511748E+04 -0.491156254655E+04 MD| Kinetic energy [hartree] 0.347633326165E+00 0.372515102113E+00 MD| Temperature [K] 926.361107 992.665192 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 7.8 0.03773948 -4911.5145148522 -4.91E+03 2 Broy./Diag. 0.40E+00 7.2 0.11560396 -4911.6801276851 -1.66E-01 3 Broy./Diag. 0.40E+00 10.4 0.10002782 -4911.0235279628 6.57E-01 4 Broy./Diag. 0.40E+00 8.3 0.02986436 -4911.5363298899 -5.13E-01 5 Broy./Diag. 0.40E+00 7.2 0.01680272 -4911.5728597410 -3.65E-02 6 Broy./Diag. 0.40E+00 7.4 0.00578653 -4911.4921380137 8.07E-02 7 Broy./Diag. 0.40E+00 7.1 0.00508200 -4911.5309956942 -3.89E-02 8 Broy./Diag. 0.40E+00 7.5 0.00332712 -4911.5091919201 2.18E-02 9 Broy./Diag. 0.40E+00 8.1 0.00206647 -4911.5162458590 -7.05E-03 10 Broy./Diag. 0.40E+00 7.1 0.00203117 -4911.5108869360 5.36E-03 11 Broy./Diag. 0.40E+00 10.2 0.00172368 -4911.5162411327 -5.35E-03 12 Broy./Diag. 0.40E+00 7.2 0.00088096 -4911.5196368172 -3.40E-03 13 Broy./Diag. 0.40E+00 9.8 0.00046296 -4911.5142509534 5.39E-03 14 Broy./Diag. 0.40E+00 8.2 0.00038199 -4911.5168423956 -2.59E-03 15 Broy./Diag. 0.40E+00 6.7 0.00023052 -4911.5159712887 8.71E-04 16 Broy./Diag. 0.40E+00 7.3 0.00030941 -4911.5165426344 -5.71E-04 17 Broy./Diag. 0.40E+00 7.3 0.00032096 -4911.5157095179 8.33E-04 18 Broy./Diag. 0.40E+00 8.2 0.00022762 -4911.5156267378 8.28E-05 19 Broy./Diag. 0.40E+00 6.8 0.00016593 -4911.5170697488 -1.44E-03 20 Broy./Diag. 0.40E+00 9.9 0.00019026 -4911.5159946397 1.08E-03 21 Broy./Diag. 0.40E+00 7.4 0.00010843 -4911.5164365570 -4.42E-04 22 Broy./Diag. 0.40E+00 8.8 0.00010085 -4911.5162452124 1.91E-04 23 Broy./Diag. 0.40E+00 9.5 0.00012084 -4911.5165726978 -3.27E-04 24 Broy./Diag. 0.40E+00 6.9 0.00009933 -4911.5165551984 1.75E-05 25 Broy./Diag. 0.40E+00 7.3 0.00009469 -4911.5159507903 6.04E-04 26 Broy./Diag. 0.40E+00 7.1 0.00008386 -4911.5165662571 -6.15E-04 27 Broy./Diag. 0.40E+00 7.3 0.00006493 -4911.5163540385 2.12E-04 28 Broy./Diag. 0.40E+00 7.3 0.00005280 -4911.5164915184 -1.37E-04 29 Broy./Diag. 0.40E+00 6.9 0.00005271 -4911.5163449328 1.47E-04 30 Broy./Diag. 0.40E+00 7.1 0.00004061 -4911.5163983560 -5.34E-05 31 Broy./Diag. 0.40E+00 8.0 0.00004522 -4911.5166126837 -2.14E-04 32 Broy./Diag. 0.40E+00 7.5 0.00003969 -4911.5163381272 2.75E-04 33 Broy./Diag. 0.40E+00 6.9 0.00003849 -4911.5164926733 -1.55E-04 34 Broy./Diag. 0.40E+00 7.1 0.00002797 -4911.5164407248 5.19E-05 35 Broy./Diag. 0.40E+00 7.1 0.00003240 -4911.5165357743 -9.50E-05 36 Broy./Diag. 0.40E+00 7.3 0.00002706 -4911.5165091023 2.67E-05 37 Broy./Diag. 0.40E+00 7.1 0.00002595 -4911.5164071730 1.02E-04 38 Broy./Diag. 0.40E+00 6.9 0.00001440 -4911.5165687108 -1.62E-04 39 Broy./Diag. 0.40E+00 6.9 0.00001812 -4911.5165061584 6.26E-05 40 Broy./Diag. 0.40E+00 7.5 0.00001549 -4911.5165320075 -2.58E-05 41 Broy./Diag. 0.40E+00 7.1 0.00001596 -4911.5164921517 3.99E-05 42 Broy./Diag. 0.40E+00 6.9 0.00001476 -4911.5165228289 -3.07E-05 43 Broy./Diag. 0.40E+00 7.7 0.00001642 -4911.5165721217 -4.93E-05 44 Broy./Diag. 0.40E+00 6.9 0.00000916 -4911.5164751929 9.69E-05 45 Broy./Diag. 0.40E+00 7.1 0.00000995 -4911.5165375146 -6.23E-05 46 Broy./Diag. 0.40E+00 7.1 0.00000662 -4911.5165248672 1.26E-05 47 Broy./Diag. 0.40E+00 6.9 0.00000734 -4911.5165472312 -2.24E-05 48 Broy./Diag. 0.40E+00 8.0 0.00000759 -4911.5165348748 1.24E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000647 -4911.5165167748 1.81E-05 50 Broy./Diag. 0.40E+00 7.3 0.00000446 -4911.5165610376 -4.43E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000608 -4911.5165308536 3.02E-05 52 Broy./Diag. 0.40E+00 7.1 0.00000467 -4911.5165420545 -1.12E-05 53 Broy./Diag. 0.40E+00 6.5 0.00000486 -4911.5165310933 1.10E-05 54 Broy./Diag. 0.40E+00 7.1 0.00000486 -4911.5165436412 -1.25E-05 55 Broy./Diag. 0.40E+00 7.5 0.00000349 -4911.5165552374 -1.16E-05 56 Broy./Diag. 0.40E+00 6.5 0.00000231 -4911.5165332298 2.20E-05 57 Broy./Diag. 0.40E+00 6.9 0.00000254 -4911.5165504581 -1.72E-05 58 Broy./Diag. 0.40E+00 7.3 0.00000189 -4911.5165471121 3.35E-06 59 Broy./Diag. 0.40E+00 7.5 0.00000281 -4911.5165520077 -4.90E-06 60 Broy./Diag. 0.40E+00 6.9 0.00000332 -4911.5165456546 6.35E-06 61 Broy./Diag. 0.40E+00 7.1 0.00000202 -4911.5165415456 4.11E-06 62 Broy./Diag. 0.40E+00 7.1 0.00000161 -4911.5165569957 -1.55E-05 63 Broy./Diag. 0.40E+00 7.1 0.00000170 -4911.5165459389 1.11E-05 64 Broy./Diag. 0.40E+00 7.1 0.00000108 -4911.5165498920 -3.95E-06 65 Broy./Diag. 0.40E+00 7.2 0.00000119 -4911.5165478719 2.02E-06 66 Broy./Diag. 0.40E+00 7.3 0.00000137 -4911.5165515985 -3.73E-06 67 Broy./Diag. 0.40E+00 7.3 0.00000093 -4911.5165530860 -1.49E-06 *** SCF run converged in 67 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008327598235 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.98212544645867 Hartree energy: 1781.36320347908259 Exchange-correlation energy: -779.53147542811257 Electronic entropic energy: -0.24006730318349 Fermi energy: 0.08744894389679 Total energy: -4911.51655308595491 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.516553628538531 MD| *************************************************************************** MD| Step number 1233 MD| Time [fs] 2466.000000 MD| Conserved quantity [hartree] -0.491115760092E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 510.581839 591.530270 MD| Energy drift per atom [K] 0.336320224353E+03 0.269011658777E+03 MD| Potential energy [hartree] -0.491151655363E+04 -0.491156250925E+04 MD| Kinetic energy [hartree] 0.358952711528E+00 0.372504102607E+00 MD| Temperature [K] 956.524608 992.635881 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.03469596 -4911.5157851227 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.11092754 -4911.6632905596 -1.48E-01 3 Broy./Diag. 0.40E+00 7.1 0.09877496 -4911.0277931989 6.35E-01 4 Broy./Diag. 0.40E+00 7.3 0.02469815 -4911.5391147774 -5.11E-01 5 Broy./Diag. 0.40E+00 7.3 0.01380471 -4911.5621551842 -2.30E-02 6 Broy./Diag. 0.40E+00 6.9 0.00514425 -4911.4957115928 6.64E-02 7 Broy./Diag. 0.40E+00 6.6 0.00473454 -4911.5321410231 -3.64E-02 8 Broy./Diag. 0.40E+00 7.1 0.00326828 -4911.5094053442 2.27E-02 9 Broy./Diag. 0.40E+00 6.9 0.00185600 -4911.5166669985 -7.26E-03 10 Broy./Diag. 0.40E+00 7.5 0.00190916 -4911.5124814483 4.19E-03 11 Broy./Diag. 0.40E+00 7.3 0.00137775 -4911.5177249138 -5.24E-03 12 Broy./Diag. 0.40E+00 7.4 0.00073278 -4911.5197495837 -2.02E-03 13 Broy./Diag. 0.40E+00 7.2 0.00040917 -4911.5151996515 4.55E-03 14 Broy./Diag. 0.40E+00 7.1 0.00034814 -4911.5177812628 -2.58E-03 15 Broy./Diag. 0.40E+00 6.9 0.00020637 -4911.5168966809 8.85E-04 16 Broy./Diag. 0.40E+00 7.3 0.00030032 -4911.5173878906 -4.91E-04 17 Broy./Diag. 0.40E+00 7.3 0.00027038 -4911.5166116193 7.76E-04 18 Broy./Diag. 0.40E+00 6.8 0.00019041 -4911.5167039695 -9.24E-05 19 Broy./Diag. 0.40E+00 7.3 0.00015003 -4911.5179243851 -1.22E-03 20 Broy./Diag. 0.40E+00 7.1 0.00018267 -4911.5169223229 1.00E-03 21 Broy./Diag. 0.40E+00 7.4 0.00010931 -4911.5173840490 -4.62E-04 22 Broy./Diag. 0.40E+00 7.2 0.00009423 -4911.5172578829 1.26E-04 23 Broy./Diag. 0.40E+00 6.9 0.00010323 -4911.5175610320 -3.03E-04 24 Broy./Diag. 0.40E+00 7.3 0.00008999 -4911.5174920545 6.90E-05 25 Broy./Diag. 0.40E+00 7.1 0.00008878 -4911.5169728619 5.19E-04 26 Broy./Diag. 0.40E+00 6.9 0.00008256 -4911.5175785449 -6.06E-04 27 Broy./Diag. 0.40E+00 7.3 0.00006757 -4911.5173470599 2.31E-04 28 Broy./Diag. 0.40E+00 7.3 0.00004914 -4911.5174842934 -1.37E-04 29 Broy./Diag. 0.40E+00 7.2 0.00004544 -4911.5173604055 1.24E-04 30 Broy./Diag. 0.40E+00 7.4 0.00003482 -4911.5174306963 -7.03E-05 31 Broy./Diag. 0.40E+00 6.9 0.00004149 -4911.5176053732 -1.75E-04 32 Broy./Diag. 0.40E+00 7.1 0.00003825 -4911.5173553264 2.50E-04 33 Broy./Diag. 0.40E+00 7.3 0.00003889 -4911.5175282097 -1.73E-04 34 Broy./Diag. 0.40E+00 6.9 0.00002636 -4911.5174747999 5.34E-05 35 Broy./Diag. 0.40E+00 6.7 0.00003024 -4911.5175598135 -8.50E-05 36 Broy./Diag. 0.40E+00 6.8 0.00002507 -4911.5175265062 3.33E-05 37 Broy./Diag. 0.40E+00 6.9 0.00002520 -4911.5174475315 7.90E-05 38 Broy./Diag. 0.40E+00 6.9 0.00001369 -4911.5175956151 -1.48E-04 39 Broy./Diag. 0.40E+00 8.2 0.00001807 -4911.5175340143 6.16E-05 40 Broy./Diag. 0.40E+00 6.9 0.00001385 -4911.5175645057 -3.05E-05 41 Broy./Diag. 0.40E+00 6.8 0.00001457 -4911.5175360097 2.85E-05 42 Broy./Diag. 0.40E+00 7.1 0.00001301 -4911.5175667023 -3.07E-05 43 Broy./Diag. 0.40E+00 7.0 0.00001742 -4911.5176008789 -3.42E-05 44 Broy./Diag. 0.40E+00 7.7 0.00000938 -4911.5175125097 8.84E-05 45 Broy./Diag. 0.40E+00 7.3 0.00001037 -4911.5175837389 -7.12E-05 46 Broy./Diag. 0.40E+00 6.6 0.00000653 -4911.5175651257 1.86E-05 47 Broy./Diag. 0.40E+00 7.9 0.00000693 -4911.5175851823 -2.01E-05 48 Broy./Diag. 0.40E+00 7.1 0.00000629 -4911.5175757257 9.46E-06 49 Broy./Diag. 0.40E+00 7.3 0.00000647 -4911.5175671984 8.53E-06 50 Broy./Diag. 0.40E+00 7.1 0.00000423 -4911.5175993022 -3.21E-05 51 Broy./Diag. 0.40E+00 6.7 0.00000631 -4911.5175703571 2.89E-05 52 Broy./Diag. 0.40E+00 7.3 0.00000455 -4911.5175895789 -1.92E-05 53 Broy./Diag. 0.40E+00 7.3 0.00000477 -4911.5175800709 9.51E-06 54 Broy./Diag. 0.40E+00 7.5 0.00000449 -4911.5175896317 -9.56E-06 55 Broy./Diag. 0.40E+00 6.7 0.00000422 -4911.5175956341 -6.00E-06 56 Broy./Diag. 0.40E+00 7.3 0.00000215 -4911.5175818440 1.38E-05 57 Broy./Diag. 0.40E+00 7.0 0.00000237 -4911.5175979404 -1.61E-05 58 Broy./Diag. 0.40E+00 6.8 0.00000163 -4911.5175911020 6.84E-06 59 Broy./Diag. 0.40E+00 7.1 0.00000251 -4911.5175969690 -5.87E-06 60 Broy./Diag. 0.40E+00 7.1 0.00000286 -4911.5175936299 3.34E-06 61 Broy./Diag. 0.40E+00 7.0 0.00000254 -4911.5175937811 -1.51E-07 62 Broy./Diag. 0.40E+00 7.1 0.00000163 -4911.5176013675 -7.59E-06 63 Broy./Diag. 0.40E+00 6.9 0.00000185 -4911.5175911775 1.02E-05 64 Broy./Diag. 0.40E+00 7.8 0.00000103 -4911.5175999226 -8.75E-06 65 Broy./Diag. 0.40E+00 7.3 0.00000103 -4911.5175968062 3.12E-06 66 Broy./Diag. 0.40E+00 7.2 0.00000116 -4911.5175986721 -1.87E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000111 -4911.5175991645 -4.92E-07 68 Broy./Diag. 0.40E+00 7.1 0.00000087 -4911.5175973144 1.85E-06 *** SCF run converged in 68 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008331334232 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.99503727433921 Hartree energy: 1781.35531354083037 Exchange-correlation energy: -779.53739752018475 Electronic entropic energy: -0.24021144217207 Fermi energy: 0.08747843230256 Total energy: -4911.51759731436505 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.517603398699976 MD| *************************************************************************** MD| Step number 1234 MD| Time [fs] 2468.000000 MD| Conserved quantity [hartree] -0.491117181647E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 494.005105 591.451239 MD| Energy drift per atom [K] 0.306787912542E+03 0.269042271625E+03 MD| Potential energy [hartree] -0.491151760340E+04 -0.491156247286E+04 MD| Kinetic energy [hartree] 0.345786928208E+00 0.372482451736E+00 MD| Temperature [K] 921.440890 992.578186 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.03274346 -4911.5167297651 -4.91E+03 2 Broy./Diag. 0.40E+00 7.2 0.10659956 -4911.6301002242 -1.13E-01 3 Broy./Diag. 0.40E+00 6.5 0.09674928 -4911.0849786574 5.45E-01 4 Broy./Diag. 0.40E+00 7.3 0.02456262 -4911.5441914356 -4.59E-01 5 Broy./Diag. 0.40E+00 7.1 0.01260585 -4911.5536301778 -9.44E-03 6 Broy./Diag. 0.40E+00 6.8 0.00482509 -4911.4969392247 5.67E-02 7 Broy./Diag. 0.40E+00 6.9 0.00426094 -4911.5325745685 -3.56E-02 8 Broy./Diag. 0.40E+00 7.3 0.00318499 -4911.5075854011 2.50E-02 9 Broy./Diag. 0.40E+00 6.9 0.00172982 -4911.5167728962 -9.19E-03 10 Broy./Diag. 0.40E+00 6.9 0.00181870 -4911.5139966182 2.78E-03 11 Broy./Diag. 0.40E+00 7.3 0.00123756 -4911.5183047537 -4.31E-03 12 Broy./Diag. 0.40E+00 7.3 0.00067971 -4911.5195608174 -1.26E-03 13 Broy./Diag. 0.40E+00 7.5 0.00034804 -4911.5156842325 3.88E-03 14 Broy./Diag. 0.40E+00 7.2 0.00032292 -4911.5184687337 -2.78E-03 15 Broy./Diag. 0.40E+00 7.1 0.00020602 -4911.5174087677 1.06E-03 16 Broy./Diag. 0.40E+00 6.9 0.00031646 -4911.5179016022 -4.93E-04 17 Broy./Diag. 0.40E+00 7.5 0.00028045 -4911.5172774315 6.24E-04 18 Broy./Diag. 0.40E+00 7.1 0.00019776 -4911.5174197739 -1.42E-04 19 Broy./Diag. 0.40E+00 6.9 0.00016733 -4911.5186031457 -1.18E-03 20 Broy./Diag. 0.40E+00 7.1 0.00019418 -4911.5174831966 1.12E-03 21 Broy./Diag. 0.40E+00 7.1 0.00011600 -4911.5180938815 -6.11E-04 22 Broy./Diag. 0.40E+00 6.7 0.00010194 -4911.5180153766 7.85E-05 23 Broy./Diag. 0.40E+00 7.2 0.00011069 -4911.5182909843 -2.76E-04 24 Broy./Diag. 0.40E+00 7.3 0.00009676 -4911.5182182089 7.28E-05 25 Broy./Diag. 0.40E+00 7.5 0.00009587 -4911.5177309029 4.87E-04 26 Broy./Diag. 0.40E+00 7.1 0.00009113 -4911.5183941384 -6.63E-04 27 Broy./Diag. 0.40E+00 7.3 0.00007788 -4911.5180750129 3.19E-04 28 Broy./Diag. 0.40E+00 7.4 0.00005484 -4911.5182441973 -1.69E-04 29 Broy./Diag. 0.40E+00 7.3 0.00005104 -4911.5181456851 9.85E-05 30 Broy./Diag. 0.40E+00 7.5 0.00003725 -4911.5182236870 -7.80E-05 31 Broy./Diag. 0.40E+00 7.0 0.00004495 -4911.5183997169 -1.76E-04 32 Broy./Diag. 0.40E+00 7.3 0.00003893 -4911.5181394602 2.60E-04 33 Broy./Diag. 0.40E+00 7.0 0.00004150 -4911.5183571382 -2.18E-04 34 Broy./Diag. 0.40E+00 7.1 0.00002929 -4911.5182888769 6.83E-05 35 Broy./Diag. 0.40E+00 7.1 0.00003370 -4911.5183653695 -7.65E-05 36 Broy./Diag. 0.40E+00 7.3 0.00002832 -4911.5183352715 3.01E-05 37 Broy./Diag. 0.40E+00 7.5 0.00002989 -4911.5182589520 7.63E-05 38 Broy./Diag. 0.40E+00 7.7 0.00001524 -4911.5184244646 -1.66E-04 39 Broy./Diag. 0.40E+00 7.3 0.00002090 -4911.5183465379 7.79E-05 40 Broy./Diag. 0.40E+00 7.1 0.00001512 -4911.5183897181 -4.32E-05 41 Broy./Diag. 0.40E+00 7.0 0.00001531 -4911.5183712948 1.84E-05 42 Broy./Diag. 0.40E+00 7.4 0.00001404 -4911.5183997359 -2.84E-05 43 Broy./Diag. 0.40E+00 6.9 0.00002065 -4911.5184306714 -3.09E-05 44 Broy./Diag. 0.40E+00 7.5 0.00000991 -4911.5183357411 9.49E-05 45 Broy./Diag. 0.40E+00 6.8 0.00001223 -4911.5184279073 -9.22E-05 46 Broy./Diag. 0.40E+00 7.5 0.00000803 -4911.5183986045 2.93E-05 47 Broy./Diag. 0.40E+00 6.9 0.00000804 -4911.5184192927 -2.07E-05 48 Broy./Diag. 0.40E+00 6.7 0.00000703 -4911.5184129833 6.31E-06 49 Broy./Diag. 0.40E+00 7.7 0.00000729 -4911.5184083617 4.62E-06 50 Broy./Diag. 0.40E+00 7.1 0.00000435 -4911.5184393057 -3.09E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000691 -4911.5184051337 3.42E-05 52 Broy./Diag. 0.40E+00 7.3 0.00000505 -4911.5184342702 -2.91E-05 53 Broy./Diag. 0.40E+00 7.8 0.00000539 -4911.5184259244 8.35E-06 54 Broy./Diag. 0.40E+00 7.3 0.00000536 -4911.5184329038 -6.98E-06 55 Broy./Diag. 0.40E+00 7.1 0.00000524 -4911.5184364822 -3.58E-06 56 Broy./Diag. 0.40E+00 7.3 0.00000252 -4911.5184245127 1.20E-05 57 Broy./Diag. 0.40E+00 7.1 0.00000267 -4911.5184455055 -2.10E-05 58 Broy./Diag. 0.40E+00 7.3 0.00000189 -4911.5184346869 1.08E-05 59 Broy./Diag. 0.40E+00 7.1 0.00000269 -4911.5184413754 -6.69E-06 60 Broy./Diag. 0.40E+00 7.1 0.00000313 -4911.5184405311 8.44E-07 61 Broy./Diag. 0.40E+00 7.0 0.00000274 -4911.5184425572 -2.03E-06 62 Broy./Diag. 0.40E+00 7.7 0.00000195 -4911.5184479988 -5.44E-06 63 Broy./Diag. 0.40E+00 6.9 0.00000220 -4911.5184341712 1.38E-05 64 Broy./Diag. 0.40E+00 7.3 0.00000126 -4911.5184486031 -1.44E-05 65 Broy./Diag. 0.40E+00 7.1 0.00000127 -4911.5184451410 3.46E-06 66 Broy./Diag. 0.40E+00 6.8 0.00000145 -4911.5184461500 -1.01E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000116 -4911.5184461950 -4.51E-08 68 Broy./Diag. 0.40E+00 7.0 0.00000094 -4911.5184457504 4.45E-07 *** SCF run converged in 68 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008338360799 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2750.00300801986987 Hartree energy: 1781.35053347011171 Exchange-correlation energy: -779.54125038488428 Electronic entropic energy: -0.24039776292170 Fermi energy: 0.08749659200862 Total energy: -4911.51844575039286 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.518453488149135 MD| *************************************************************************** MD| Step number 1235 MD| Time [fs] 2470.000000 MD| Conserved quantity [hartree] -0.491117514845E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 496.395455 591.374270 MD| Energy drift per atom [K] 0.299865847649E+03 0.269067229986E+03 MD| Potential energy [hartree] -0.491151845349E+04 -0.491156243721E+04 MD| Kinetic energy [hartree] 0.343305040658E+00 0.372458826302E+00 MD| Temperature [K] 914.827243 992.515230 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02855630 -4911.5177195865 -4.91E+03 2 Broy./Diag. 0.40E+00 7.5 0.10809133 -4911.6145898560 -9.69E-02 3 Broy./Diag. 0.40E+00 6.8 0.09921239 -4911.1071967368 5.07E-01 4 Broy./Diag. 0.40E+00 6.7 0.02619735 -4911.5587993603 -4.52E-01 5 Broy./Diag. 0.40E+00 6.5 0.01554926 -4911.5416175492 1.72E-02 6 Broy./Diag. 0.40E+00 7.0 0.00426470 -4911.4984479709 4.32E-02 7 Broy./Diag. 0.40E+00 7.3 0.00415894 -4911.5352508756 -3.68E-02 8 Broy./Diag. 0.40E+00 7.0 0.00279997 -4911.5051484335 3.01E-02 9 Broy./Diag. 0.40E+00 8.2 0.00152610 -4911.5182513951 -1.31E-02 10 Broy./Diag. 0.40E+00 6.8 0.00177461 -4911.5145496958 3.70E-03 11 Broy./Diag. 0.40E+00 7.4 0.00101762 -4911.5190653900 -4.52E-03 12 Broy./Diag. 0.40E+00 6.9 0.00062925 -4911.5193857336 -3.20E-04 13 Broy./Diag. 0.40E+00 7.1 0.00030521 -4911.5161366076 3.25E-03 14 Broy./Diag. 0.40E+00 6.9 0.00028164 -4911.5193052833 -3.17E-03 15 Broy./Diag. 0.40E+00 7.1 0.00027060 -4911.5178182016 1.49E-03 16 Broy./Diag. 0.40E+00 7.2 0.00036717 -4911.5187063166 -8.88E-04 17 Broy./Diag. 0.40E+00 7.1 0.00028373 -4911.5179115283 7.95E-04 18 Broy./Diag. 0.40E+00 7.6 0.00020466 -4911.5182422157 -3.31E-04 19 Broy./Diag. 0.40E+00 6.9 0.00017249 -4911.5194074382 -1.17E-03 20 Broy./Diag. 0.40E+00 6.9 0.00018842 -4911.5179819972 1.43E-03 21 Broy./Diag. 0.40E+00 7.5 0.00014695 -4911.5189942111 -1.01E-03 22 Broy./Diag. 0.40E+00 7.3 0.00012771 -4911.5187982114 1.96E-04 23 Broy./Diag. 0.40E+00 7.1 0.00012531 -4911.5191661801 -3.68E-04 24 Broy./Diag. 0.40E+00 7.7 0.00009300 -4911.5190293770 1.37E-04 25 Broy./Diag. 0.40E+00 7.3 0.00008988 -4911.5186123100 4.17E-04 26 Broy./Diag. 0.40E+00 6.9 0.00008725 -4911.5193305053 -7.18E-04 27 Broy./Diag. 0.40E+00 7.5 0.00009692 -4911.5188396037 4.91E-04 28 Broy./Diag. 0.40E+00 7.1 0.00007060 -4911.5191328017 -2.93E-04 29 Broy./Diag. 0.40E+00 7.1 0.00006631 -4911.5189935254 1.39E-04 30 Broy./Diag. 0.40E+00 6.6 0.00004754 -4911.5191214346 -1.28E-04 31 Broy./Diag. 0.40E+00 7.1 0.00004832 -4911.5193105189 -1.89E-04 32 Broy./Diag. 0.40E+00 7.7 0.00003594 -4911.5190050733 3.05E-04 33 Broy./Diag. 0.40E+00 7.1 0.00004688 -4911.5193029343 -2.98E-04 34 Broy./Diag. 0.40E+00 7.3 0.00003385 -4911.5191721538 1.31E-04 35 Broy./Diag. 0.40E+00 6.6 0.00003978 -4911.5192824073 -1.10E-04 36 Broy./Diag. 0.40E+00 7.3 0.00003615 -4911.5192355873 4.68E-05 37 Broy./Diag. 0.40E+00 7.3 0.00003533 -4911.5191558954 7.97E-05 38 Broy./Diag. 0.40E+00 7.3 0.00002032 -4911.5193653472 -2.09E-04 39 Broy./Diag. 0.40E+00 6.7 0.00002768 -4911.5192400851 1.25E-04 40 Broy./Diag. 0.40E+00 8.5 0.00001880 -4911.5193282453 -8.82E-05 41 Broy./Diag. 0.40E+00 7.1 0.00001786 -4911.5192927901 3.55E-05 42 Broy./Diag. 0.40E+00 10.8 0.00001735 -4911.5193335117 -4.07E-05 43 Broy./Diag. 0.40E+00 7.6 0.00002305 -4911.5193644243 -3.09E-05 44 Broy./Diag. 0.40E+00 9.5 0.00001275 -4911.5192542330 1.10E-04 45 Broy./Diag. 0.40E+00 9.0 0.00001524 -4911.5193747688 -1.21E-04 46 Broy./Diag. 0.40E+00 7.1 0.00001125 -4911.5193208489 5.39E-05 47 Broy./Diag. 0.40E+00 7.1 0.00001107 -4911.5193584635 -3.76E-05 48 Broy./Diag. 0.40E+00 7.1 0.00001008 -4911.5193464376 1.20E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000946 -4911.5193436604 2.78E-06 50 Broy./Diag. 0.40E+00 7.2 0.00000603 -4911.5193854937 -4.18E-05 51 Broy./Diag. 0.40E+00 7.8 0.00000743 -4911.5193371158 4.84E-05 52 Broy./Diag. 0.40E+00 7.2 0.00000649 -4911.5193816517 -4.45E-05 53 Broy./Diag. 0.40E+00 9.8 0.00000683 -4911.5193647209 1.69E-05 54 Broy./Diag. 0.40E+00 8.1 0.00000723 -4911.5193771012 -1.24E-05 55 Broy./Diag. 0.40E+00 9.9 0.00000714 -4911.5193808794 -3.78E-06 56 Broy./Diag. 0.40E+00 8.1 0.00000360 -4911.5193613702 1.95E-05 57 Broy./Diag. 0.40E+00 7.7 0.00000335 -4911.5193960513 -3.47E-05 58 Broy./Diag. 0.40E+00 7.1 0.00000295 -4911.5193772280 1.88E-05 59 Broy./Diag. 0.40E+00 8.1 0.00000361 -4911.5193889819 -1.18E-05 60 Broy./Diag. 0.40E+00 7.4 0.00000399 -4911.5193860199 2.96E-06 61 Broy./Diag. 0.40E+00 9.4 0.00000338 -4911.5193887634 -2.74E-06 62 Broy./Diag. 0.40E+00 7.5 0.00000244 -4911.5193981968 -9.43E-06 63 Broy./Diag. 0.40E+00 8.6 0.00000248 -4911.5193761888 2.20E-05 64 Broy./Diag. 0.40E+00 9.9 0.00000212 -4911.5193987825 -2.26E-05 65 Broy./Diag. 0.40E+00 6.8 0.00000208 -4911.5193923686 6.41E-06 66 Broy./Diag. 0.40E+00 7.3 0.00000228 -4911.5193956670 -3.30E-06 67 Broy./Diag. 0.40E+00 6.7 0.00000171 -4911.5193956278 3.92E-08 68 Broy./Diag. 0.40E+00 7.5 0.00000125 -4911.5193930937 2.53E-06 69 Broy./Diag. 0.40E+00 6.9 0.00000114 -4911.5194028436 -9.75E-06 70 Broy./Diag. 0.40E+00 6.7 0.00000129 -4911.5193930099 9.83E-06 71 Broy./Diag. 0.40E+00 6.7 0.00000140 -4911.5193988599 -5.85E-06 72 Broy./Diag. 0.40E+00 7.1 0.00000156 -4911.5193984373 4.23E-07 73 Broy./Diag. 0.40E+00 7.5 0.00000116 -4911.5194000305 -1.59E-06 74 Broy./Diag. 0.40E+00 6.7 0.00000103 -4911.5194021310 -2.10E-06 75 Broy./Diag. 0.40E+00 6.9 0.00000071 -4911.5193964899 5.64E-06 *** SCF run converged in 75 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008346895478 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2750.00043757136245 Hartree energy: 1781.35267260984892 Exchange-correlation energy: -779.54162848068233 Electronic entropic energy: -0.24053918744301 Fermi energy: 0.08749404782533 Total energy: -4911.51939648992993 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.519405775213272 MD| *************************************************************************** MD| Step number 1236 MD| Time [fs] 2472.000000 MD| Conserved quantity [hartree] -0.491117371415E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 568.719625 591.355941 MD| Energy drift per atom [K] 0.302845539846E+03 0.269094558716E+03 MD| Potential energy [hartree] -0.491151940578E+04 -0.491156240240E+04 MD| Kinetic energy [hartree] 0.345691620238E+00 0.372437169987E+00 MD| Temperature [K] 921.186917 992.457521 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.02019026 -4911.5190820870 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.06827776 -4911.5508363643 -3.18E-02 3 Broy./Diag. 0.40E+00 7.1 0.07343442 -4911.3195471995 2.31E-01 4 Broy./Diag. 0.40E+00 7.7 0.03079437 -4911.5818115456 -2.62E-01 5 Broy./Diag. 0.40E+00 7.1 0.01409103 -4911.5063974706 7.54E-02 6 Broy./Diag. 0.40E+00 7.1 0.00526738 -4911.5124645919 -6.07E-03 7 Broy./Diag. 0.40E+00 7.1 0.00405245 -4911.5256522153 -1.32E-02 8 Broy./Diag. 0.40E+00 7.7 0.00295194 -4911.5167483646 8.90E-03 9 Broy./Diag. 0.40E+00 6.9 0.00216086 -4911.5110318248 5.72E-03 10 Broy./Diag. 0.40E+00 7.1 0.00154114 -4911.5219479073 -1.09E-02 11 Broy./Diag. 0.40E+00 7.1 0.00110811 -4911.5243017871 -2.35E-03 12 Broy./Diag. 0.40E+00 6.9 0.00060775 -4911.5195701052 4.73E-03 13 Broy./Diag. 0.40E+00 8.3 0.00032399 -4911.5180481343 1.52E-03 14 Broy./Diag. 0.40E+00 7.4 0.00035085 -4911.5197328303 -1.68E-03 15 Broy./Diag. 0.40E+00 7.3 0.00034820 -4911.5200523775 -3.20E-04 16 Broy./Diag. 0.40E+00 7.1 0.00029848 -4911.5187502852 1.30E-03 17 Broy./Diag. 0.40E+00 6.9 0.00033317 -4911.5189596392 -2.09E-04 18 Broy./Diag. 0.40E+00 7.3 0.00018757 -4911.5204546612 -1.50E-03 19 Broy./Diag. 0.40E+00 7.6 0.00018111 -4911.5206700823 -2.15E-04 20 Broy./Diag. 0.40E+00 7.3 0.00022941 -4911.5198227897 8.47E-04 21 Broy./Diag. 0.40E+00 7.3 0.00017790 -4911.5195343431 2.88E-04 22 Broy./Diag. 0.40E+00 7.1 0.00011058 -4911.5204961841 -9.62E-04 23 Broy./Diag. 0.40E+00 7.3 0.00014834 -4911.5203888625 1.07E-04 24 Broy./Diag. 0.40E+00 7.5 0.00007501 -4911.5197778640 6.11E-04 25 Broy./Diag. 0.40E+00 7.3 0.00007777 -4911.5199992469 -2.21E-04 26 Broy./Diag. 0.40E+00 7.9 0.00011110 -4911.5204705086 -4.71E-04 27 Broy./Diag. 0.40E+00 6.9 0.00011575 -4911.5205886101 -1.18E-04 28 Broy./Diag. 0.40E+00 7.0 0.00006290 -4911.5201346469 4.54E-04 29 Broy./Diag. 0.40E+00 7.1 0.00007234 -4911.5202869524 -1.52E-04 30 Broy./Diag. 0.40E+00 7.5 0.00003917 -4911.5205871940 -3.00E-04 31 Broy./Diag. 0.40E+00 7.1 0.00004154 -4911.5204903352 9.69E-05 32 Broy./Diag. 0.40E+00 7.3 0.00004146 -4911.5203263840 1.64E-04 33 Broy./Diag. 0.40E+00 7.0 0.00005553 -4911.5203946675 -6.83E-05 34 Broy./Diag. 0.40E+00 7.3 0.00003556 -4911.5206185609 -2.24E-04 35 Broy./Diag. 0.40E+00 6.9 0.00004257 -4911.5205420707 7.65E-05 36 Broy./Diag. 0.40E+00 7.7 0.00003120 -4911.5204107098 1.31E-04 37 Broy./Diag. 0.40E+00 7.3 0.00002937 -4911.5205217923 -1.11E-04 38 Broy./Diag. 0.40E+00 7.1 0.00002086 -4911.5206202697 -9.85E-05 39 Broy./Diag. 0.40E+00 7.1 0.00003333 -4911.5206058445 1.44E-05 40 Broy./Diag. 0.40E+00 7.9 0.00002247 -4911.5204764756 1.29E-04 41 Broy./Diag. 0.40E+00 6.9 0.00001803 -4911.5205621822 -8.57E-05 42 Broy./Diag. 0.40E+00 6.9 0.00001543 -4911.5206290537 -6.69E-05 43 Broy./Diag. 0.40E+00 7.1 0.00001910 -4911.5205788196 5.02E-05 44 Broy./Diag. 0.40E+00 7.5 0.00001113 -4911.5205447039 3.41E-05 45 Broy./Diag. 0.40E+00 6.9 0.00001791 -4911.5205926523 -4.79E-05 46 Broy./Diag. 0.40E+00 6.9 0.00001462 -4911.5206586455 -6.60E-05 47 Broy./Diag. 0.40E+00 7.3 0.00001114 -4911.5206105478 4.81E-05 48 Broy./Diag. 0.40E+00 7.3 0.00000891 -4911.5205826551 2.79E-05 49 Broy./Diag. 0.40E+00 7.3 0.00000811 -4911.5206240923 -4.14E-05 50 Broy./Diag. 0.40E+00 7.1 0.00000554 -4911.5206353070 -1.12E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000885 -4911.5206214581 1.38E-05 52 Broy./Diag. 0.40E+00 7.3 0.00000863 -4911.5206053092 1.61E-05 53 Broy./Diag. 0.40E+00 7.1 0.00000648 -4911.5206396578 -3.43E-05 54 Broy./Diag. 0.40E+00 7.3 0.00000632 -4911.5206538169 -1.42E-05 55 Broy./Diag. 0.40E+00 7.3 0.00000594 -4911.5206290857 2.47E-05 56 Broy./Diag. 0.40E+00 7.3 0.00000345 -4911.5206333905 -4.30E-06 57 Broy./Diag. 0.40E+00 6.9 0.00000429 -4911.5206431975 -9.81E-06 58 Broy./Diag. 0.40E+00 7.1 0.00000415 -4911.5206533411 -1.01E-05 59 Broy./Diag. 0.40E+00 7.5 0.00000360 -4911.5206397924 1.35E-05 60 Broy./Diag. 0.40E+00 7.1 0.00000365 -4911.5206349372 4.86E-06 61 Broy./Diag. 0.40E+00 7.3 0.00000276 -4911.5206544183 -1.95E-05 62 Broy./Diag. 0.40E+00 7.1 0.00000234 -4911.5206510138 3.40E-06 63 Broy./Diag. 0.40E+00 6.9 0.00000321 -4911.5206471725 3.84E-06 64 Broy./Diag. 0.40E+00 7.1 0.00000274 -4911.5206458041 1.37E-06 65 Broy./Diag. 0.40E+00 7.0 0.00000180 -4911.5206566599 -1.09E-05 66 Broy./Diag. 0.40E+00 7.1 0.00000208 -4911.5206580176 -1.36E-06 67 Broy./Diag. 0.40E+00 6.9 0.00000129 -4911.5206487391 9.28E-06 68 Broy./Diag. 0.40E+00 7.5 0.00000113 -4911.5206541363 -5.40E-06 69 Broy./Diag. 0.40E+00 7.1 0.00000156 -4911.5206568316 -2.70E-06 70 Broy./Diag. 0.40E+00 7.1 0.00000162 -4911.5206578340 -1.00E-06 71 Broy./Diag. 0.40E+00 8.3 0.00000118 -4911.5206533205 4.51E-06 72 Broy./Diag. 0.40E+00 7.3 0.00000149 -4911.5206546338 -1.31E-06 73 Broy./Diag. 0.40E+00 7.5 0.00000084 -4911.5206618325 -7.20E-06 *** SCF run converged in 73 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008354314366 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.98770332005824 Hartree energy: 1781.36139112622618 Exchange-correlation energy: -779.53885614625676 Electronic entropic energy: -0.24056114223387 Fermi energy: 0.08747134899659 Total energy: -4911.52066183245370 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.520663095647251 MD| *************************************************************************** MD| Step number 1237 MD| Time [fs] 2474.000000 MD| Conserved quantity [hartree] -0.491117262194E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 537.629024 591.312508 MD| Energy drift per atom [K] 0.305114577498E+03 0.269123677567E+03 MD| Potential energy [hartree] -0.491152066310E+04 -0.491156236866E+04 MD| Kinetic energy [hartree] 0.348041155405E+00 0.372417448067E+00 MD| Temperature [K] 927.447876 992.404967 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.01787086 -4911.5209204893 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.04099639 -4911.5116849329 9.24E-03 3 Broy./Diag. 0.40E+00 7.5 0.04638524 -4911.4756680922 3.60E-02 4 Broy./Diag. 0.40E+00 7.3 0.02739707 -4911.5664285810 -9.08E-02 5 Broy./Diag. 0.40E+00 7.8 0.01104836 -4911.4905214961 7.59E-02 6 Broy./Diag. 0.40E+00 7.3 0.00444573 -4911.5263462059 -3.58E-02 7 Broy./Diag. 0.40E+00 7.1 0.00457449 -4911.5200187839 6.33E-03 8 Broy./Diag. 0.40E+00 7.0 0.00259060 -4911.5218957387 -1.88E-03 9 Broy./Diag. 0.40E+00 7.0 0.00155790 -4911.5132074803 8.69E-03 10 Broy./Diag. 0.40E+00 6.9 0.00116737 -4911.5242091600 -1.10E-02 11 Broy./Diag. 0.40E+00 6.7 0.00091810 -4911.5258015792 -1.59E-03 12 Broy./Diag. 0.40E+00 7.3 0.00044225 -4911.5201276180 5.67E-03 13 Broy./Diag. 0.40E+00 7.7 0.00031153 -4911.5206769612 -5.49E-04 14 Broy./Diag. 0.40E+00 7.1 0.00033343 -4911.5211290403 -4.52E-04 15 Broy./Diag. 0.40E+00 6.9 0.00028517 -4911.5218090944 -6.80E-04 16 Broy./Diag. 0.40E+00 7.0 0.00026331 -4911.5203892655 1.42E-03 17 Broy./Diag. 0.40E+00 7.1 0.00026623 -4911.5208674135 -4.78E-04 18 Broy./Diag. 0.40E+00 7.1 0.00015038 -4911.5224301891 -1.56E-03 19 Broy./Diag. 0.40E+00 7.1 0.00014378 -4911.5219967010 4.33E-04 20 Broy./Diag. 0.40E+00 7.2 0.00021120 -4911.5218298571 1.67E-04 21 Broy./Diag. 0.40E+00 7.3 0.00014210 -4911.5213498526 4.80E-04 22 Broy./Diag. 0.40E+00 7.7 0.00009574 -4911.5222938468 -9.44E-04 23 Broy./Diag. 0.40E+00 7.1 0.00012772 -4911.5220943728 1.99E-04 24 Broy./Diag. 0.40E+00 6.9 0.00008670 -4911.5213535576 7.41E-04 25 Broy./Diag. 0.40E+00 6.8 0.00005546 -4911.5219827294 -6.29E-04 26 Broy./Diag. 0.40E+00 7.1 0.00009136 -4911.5221076650 -1.25E-04 27 Broy./Diag. 0.40E+00 7.1 0.00008048 -4911.5223097918 -2.02E-04 28 Broy./Diag. 0.40E+00 7.3 0.00004515 -4911.5219018863 4.08E-04 29 Broy./Diag. 0.40E+00 7.5 0.00004734 -4911.5220841218 -1.82E-04 30 Broy./Diag. 0.40E+00 7.2 0.00003793 -4911.5223507051 -2.67E-04 31 Broy./Diag. 0.40E+00 7.0 0.00002714 -4911.5221234024 2.27E-04 32 Broy./Diag. 0.40E+00 7.1 0.00004292 -4911.5221238528 -4.50E-07 33 Broy./Diag. 0.40E+00 7.3 0.00004573 -4911.5221336147 -9.76E-06 34 Broy./Diag. 0.40E+00 6.9 0.00003017 -4911.5223634080 -2.30E-04 35 Broy./Diag. 0.40E+00 7.3 0.00003090 -4911.5222663972 9.70E-05 36 Broy./Diag. 0.40E+00 6.9 0.00002731 -4911.5221470302 1.19E-04 37 Broy./Diag. 0.40E+00 6.7 0.00001460 -4911.5223185328 -1.72E-04 38 Broy./Diag. 0.40E+00 7.3 0.00001914 -4911.5223218585 -3.33E-06 39 Broy./Diag. 0.40E+00 7.0 0.00002468 -4911.5223407770 -1.89E-05 40 Broy./Diag. 0.40E+00 7.1 0.00001795 -4911.5222259128 1.15E-04 41 Broy./Diag. 0.40E+00 7.3 0.00001304 -4911.5223160760 -9.02E-05 42 Broy./Diag. 0.40E+00 6.7 0.00001492 -4911.5223744615 -5.84E-05 43 Broy./Diag. 0.40E+00 6.9 0.00001148 -4911.5222888258 8.56E-05 44 Broy./Diag. 0.40E+00 7.7 0.00001216 -4911.5223187486 -2.99E-05 45 Broy./Diag. 0.40E+00 6.9 0.00001212 -4911.5223256601 -6.91E-06 46 Broy./Diag. 0.40E+00 7.3 0.00000954 -4911.5223837965 -5.81E-05 47 Broy./Diag. 0.40E+00 7.5 0.00000669 -4911.5223445824 3.92E-05 48 Broy./Diag. 0.40E+00 7.4 0.00000616 -4911.5223264931 1.81E-05 49 Broy./Diag. 0.40E+00 7.3 0.00000488 -4911.5223702069 -4.37E-05 50 Broy./Diag. 0.40E+00 8.3 0.00000657 -4911.5223614333 8.77E-06 51 Broy./Diag. 0.40E+00 6.9 0.00000758 -4911.5223639090 -2.48E-06 52 Broy./Diag. 0.40E+00 7.1 0.00000651 -4911.5223454490 1.85E-05 53 Broy./Diag. 0.40E+00 7.1 0.00000463 -4911.5223767300 -3.13E-05 54 Broy./Diag. 0.40E+00 6.8 0.00000432 -4911.5223876106 -1.09E-05 55 Broy./Diag. 0.40E+00 7.3 0.00000331 -4911.5223645668 2.30E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000325 -4911.5223774633 -1.29E-05 57 Broy./Diag. 0.40E+00 7.1 0.00000310 -4911.5223764817 9.82E-07 58 Broy./Diag. 0.40E+00 6.8 0.00000285 -4911.5223867040 -1.02E-05 59 Broy./Diag. 0.40E+00 6.9 0.00000267 -4911.5223764232 1.03E-05 60 Broy./Diag. 0.40E+00 6.9 0.00000255 -4911.5223724565 3.97E-06 61 Broy./Diag. 0.40E+00 7.1 0.00000207 -4911.5223904663 -1.80E-05 62 Broy./Diag. 0.40E+00 7.3 0.00000242 -4911.5223828751 7.59E-06 63 Broy./Diag. 0.40E+00 6.9 0.00000249 -4911.5223867236 -3.85E-06 64 Broy./Diag. 0.40E+00 6.7 0.00000160 -4911.5223822557 4.47E-06 65 Broy./Diag. 0.40E+00 6.9 0.00000109 -4911.5223894543 -7.20E-06 66 Broy./Diag. 0.40E+00 7.1 0.00000116 -4911.5223908016 -1.35E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000095 -4911.5223846244 6.18E-06 *** SCF run converged in 67 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008357610667 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.96727822102730 Hartree energy: 1781.37493630710856 Exchange-correlation energy: -779.53376461775929 Electronic entropic energy: -0.24049562940565 Fermi energy: 0.08743357362418 Total energy: -4911.52238462438163 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.522396258201297 MD| *************************************************************************** MD| Step number 1238 MD| Time [fs] 2476.000000 MD| Conserved quantity [hartree] -0.491119237836E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 486.969228 591.228224 MD| Energy drift per atom [K] 0.264071302402E+03 0.269119596488E+03 MD| Potential energy [hartree] -0.491152239626E+04 -0.491156233637E+04 MD| Kinetic energy [hartree] 0.330017894017E+00 0.372383199639E+00 MD| Temperature [K] 879.420121 992.313703 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.01745125 -4911.5232788315 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.04731703 -4911.4845195585 3.88E-02 3 Broy./Diag. 0.40E+00 7.5 0.04777483 -4911.5601093373 -7.56E-02 4 Broy./Diag. 0.40E+00 7.1 0.02672572 -4911.5005574234 5.96E-02 5 Broy./Diag. 0.40E+00 7.5 0.01252691 -4911.5195344236 -1.90E-02 6 Broy./Diag. 0.40E+00 7.1 0.00481110 -4911.5209679117 -1.43E-03 7 Broy./Diag. 0.40E+00 7.7 0.00363126 -4911.5265717494 -5.60E-03 8 Broy./Diag. 0.40E+00 7.0 0.00263725 -4911.5194348830 7.14E-03 9 Broy./Diag. 0.40E+00 7.5 0.00104371 -4911.5155411997 3.89E-03 10 Broy./Diag. 0.40E+00 7.3 0.00108608 -4911.5275074559 -1.20E-02 11 Broy./Diag. 0.40E+00 7.3 0.00072434 -4911.5241762413 3.33E-03 12 Broy./Diag. 0.40E+00 7.0 0.00045707 -4911.5226836516 1.49E-03 13 Broy./Diag. 0.40E+00 7.4 0.00024468 -4911.5224323581 2.51E-04 14 Broy./Diag. 0.40E+00 6.9 0.00030782 -4911.5237718096 -1.34E-03 15 Broy./Diag. 0.40E+00 7.3 0.00026362 -4911.5237949565 -2.31E-05 16 Broy./Diag. 0.40E+00 7.1 0.00031600 -4911.5221659027 1.63E-03 17 Broy./Diag. 0.40E+00 6.8 0.00027525 -4911.5240581271 -1.89E-03 18 Broy./Diag. 0.40E+00 7.1 0.00019556 -4911.5244725621 -4.14E-04 19 Broy./Diag. 0.40E+00 7.5 0.00012958 -4911.5244400757 3.25E-05 20 Broy./Diag. 0.40E+00 7.2 0.00014459 -4911.5238121735 6.28E-04 21 Broy./Diag. 0.40E+00 7.9 0.00009812 -4911.5238768501 -6.47E-05 22 Broy./Diag. 0.40E+00 7.3 0.00009032 -4911.5246321159 -7.55E-04 23 Broy./Diag. 0.40E+00 6.9 0.00013101 -4911.5241077321 5.24E-04 24 Broy./Diag. 0.40E+00 7.3 0.00009718 -4911.5238913615 2.16E-04 25 Broy./Diag. 0.40E+00 7.1 0.00006225 -4911.5243955709 -5.04E-04 26 Broy./Diag. 0.40E+00 7.1 0.00008194 -4911.5246469387 -2.51E-04 27 Broy./Diag. 0.40E+00 6.5 0.00006719 -4911.5246448181 2.12E-06 28 Broy./Diag. 0.40E+00 7.4 0.00004305 -4911.5242074228 4.37E-04 29 Broy./Diag. 0.40E+00 7.1 0.00003884 -4911.5245599761 -3.53E-04 30 Broy./Diag. 0.40E+00 7.3 0.00003373 -4911.5246154273 -5.55E-05 31 Broy./Diag. 0.40E+00 6.5 0.00002550 -4911.5244966073 1.19E-04 32 Broy./Diag. 0.40E+00 6.8 0.00002952 -4911.5244565255 4.01E-05 33 Broy./Diag. 0.40E+00 6.9 0.00003361 -4911.5245847036 -1.28E-04 34 Broy./Diag. 0.40E+00 7.9 0.00003177 -4911.5247767885 -1.92E-04 35 Broy./Diag. 0.40E+00 7.3 0.00003167 -4911.5245606048 2.16E-04 36 Broy./Diag. 0.40E+00 6.9 0.00002784 -4911.5245953241 -3.47E-05 37 Broy./Diag. 0.40E+00 7.3 0.00001438 -4911.5246825042 -8.72E-05 38 Broy./Diag. 0.40E+00 7.4 0.00001361 -4911.5247183714 -3.59E-05 39 Broy./Diag. 0.40E+00 7.1 0.00001458 -4911.5246844756 3.39E-05 40 Broy./Diag. 0.40E+00 7.1 0.00001294 -4911.5246102282 7.42E-05 41 Broy./Diag. 0.40E+00 6.8 0.00001046 -4911.5247215291 -1.11E-04 42 Broy./Diag. 0.40E+00 6.8 0.00001569 -4911.5247165553 4.97E-06 43 Broy./Diag. 0.40E+00 6.9 0.00001253 -4911.5246706309 4.59E-05 44 Broy./Diag. 0.40E+00 7.1 0.00000992 -4911.5246942546 -2.36E-05 45 Broy./Diag. 0.40E+00 7.3 0.00000911 -4911.5247237224 -2.95E-05 46 Broy./Diag. 0.40E+00 7.5 0.00000829 -4911.5247690921 -4.54E-05 47 Broy./Diag. 0.40E+00 6.9 0.00000555 -4911.5247060916 6.30E-05 48 Broy./Diag. 0.40E+00 7.1 0.00000419 -4911.5247221202 -1.60E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000382 -4911.5247393061 -1.72E-05 50 Broy./Diag. 0.40E+00 6.8 0.00000453 -4911.5247375131 1.79E-06 51 Broy./Diag. 0.40E+00 7.1 0.00000501 -4911.5247297299 7.78E-06 52 Broy./Diag. 0.40E+00 6.7 0.00000488 -4911.5247236702 6.06E-06 53 Broy./Diag. 0.40E+00 7.1 0.00000460 -4911.5247640491 -4.04E-05 54 Broy./Diag. 0.40E+00 6.9 0.00000382 -4911.5247496894 1.44E-05 55 Broy./Diag. 0.40E+00 7.5 0.00000290 -4911.5247437075 5.98E-06 56 Broy./Diag. 0.40E+00 7.0 0.00000203 -4911.5247483622 -4.65E-06 57 Broy./Diag. 0.40E+00 6.7 0.00000175 -4911.5247531028 -4.74E-06 58 Broy./Diag. 0.40E+00 7.1 0.00000171 -4911.5247573622 -4.26E-06 59 Broy./Diag. 0.40E+00 7.1 0.00000215 -4911.5247458869 1.15E-05 60 Broy./Diag. 0.40E+00 6.9 0.00000187 -4911.5247553970 -9.51E-06 61 Broy./Diag. 0.40E+00 7.1 0.00000184 -4911.5247601255 -4.73E-06 62 Broy./Diag. 0.40E+00 7.5 0.00000181 -4911.5247573115 2.81E-06 63 Broy./Diag. 0.40E+00 7.1 0.00000165 -4911.5247575458 -2.34E-07 64 Broy./Diag. 0.40E+00 7.3 0.00000110 -4911.5247547250 2.82E-06 65 Broy./Diag. 0.40E+00 6.9 0.00000104 -4911.5247636397 -8.91E-06 66 Broy./Diag. 0.40E+00 6.9 0.00000088 -4911.5247595722 4.07E-06 *** SCF run converged in 66 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008355396645 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.93936304192721 Hartree energy: 1781.39271499906909 Exchange-correlation energy: -779.52611827531848 Electronic entropic energy: -0.24038037681211 Fermi energy: 0.08738086848659 Total energy: -4911.52475957222032 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.524766192592324 MD| *************************************************************************** MD| Step number 1239 MD| Time [fs] 2478.000000 MD| Conserved quantity [hartree] -0.491120209603E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 479.347146 591.137925 MD| Energy drift per atom [K] 0.243883194527E+03 0.269099228125E+03 MD| Potential energy [hartree] -0.491152476619E+04 -0.491156230605E+04 MD| Kinetic energy [hartree] 0.322670162922E+00 0.372343076123E+00 MD| Temperature [K] 859.840144 992.206783 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.6 0.01408931 -4911.5260219681 -4.91E+03 2 Broy./Diag. 0.40E+00 7.9 0.03110124 -4911.4603908997 6.56E-02 3 Broy./Diag. 0.40E+00 7.1 0.03539675 -4911.6449299278 -1.85E-01 4 Broy./Diag. 0.40E+00 8.6 0.02122109 -4911.4176430876 2.27E-01 5 Broy./Diag. 0.40E+00 8.6 0.00886666 -4911.5387674660 -1.21E-01 6 Broy./Diag. 0.40E+00 6.9 0.00462473 -4911.5174793502 2.13E-02 7 Broy./Diag. 0.40E+00 7.4 0.00447188 -4911.5316340275 -1.42E-02 8 Broy./Diag. 0.40E+00 10.9 0.00309492 -4911.5174069593 1.42E-02 9 Broy./Diag. 0.40E+00 7.3 0.00097374 -4911.5220605636 -4.65E-03 10 Broy./Diag. 0.40E+00 7.1 0.00072595 -4911.5308693043 -8.81E-03 11 Broy./Diag. 0.40E+00 7.1 0.00046353 -4911.5246257644 6.24E-03 12 Broy./Diag. 0.40E+00 7.6 0.00033104 -4911.5258204427 -1.19E-03 13 Broy./Diag. 0.40E+00 8.1 0.00019842 -4911.5254256260 3.95E-04 14 Broy./Diag. 0.40E+00 8.1 0.00031978 -4911.5266122534 -1.19E-03 15 Broy./Diag. 0.40E+00 8.9 0.00036771 -4911.5260047699 6.07E-04 16 Broy./Diag. 0.40E+00 7.6 0.00021938 -4911.5259259781 7.88E-05 17 Broy./Diag. 0.40E+00 11.1 0.00017036 -4911.5279881091 -2.06E-03 18 Broy./Diag. 0.40E+00 7.5 0.00014511 -4911.5271459021 8.42E-04 19 Broy./Diag. 0.40E+00 7.2 0.00010134 -4911.5273241576 -1.78E-04 20 Broy./Diag. 0.40E+00 7.1 0.00009378 -4911.5267981878 5.26E-04 21 Broy./Diag. 0.40E+00 7.7 0.00011458 -4911.5274585923 -6.60E-04 22 Broy./Diag. 0.40E+00 7.2 0.00008482 -4911.5275475325 -8.89E-05 23 Broy./Diag. 0.40E+00 7.8 0.00006142 -4911.5269232444 6.24E-04 24 Broy./Diag. 0.40E+00 8.8 0.00004604 -4911.5273953530 -4.72E-04 25 Broy./Diag. 0.40E+00 7.3 0.00003323 -4911.5274452711 -4.99E-05 26 Broy./Diag. 0.40E+00 10.6 0.00003451 -4911.5275672630 -1.22E-04 27 Broy./Diag. 0.40E+00 8.1 0.00005091 -4911.5273933741 1.74E-04 28 Broy./Diag. 0.40E+00 7.1 0.00003695 -4911.5273769955 1.64E-05 29 Broy./Diag. 0.40E+00 7.1 0.00002787 -4911.5276520916 -2.75E-04 30 Broy./Diag. 0.40E+00 6.9 0.00003084 -4911.5274437548 2.08E-04 31 Broy./Diag. 0.40E+00 6.9 0.00002048 -4911.5274696586 -2.59E-05 32 Broy./Diag. 0.40E+00 7.1 0.00002132 -4911.5274835573 -1.39E-05 33 Broy./Diag. 0.40E+00 7.1 0.00002881 -4911.5276030668 -1.20E-04 34 Broy./Diag. 0.40E+00 7.1 0.00002303 -4911.5276181186 -1.51E-05 35 Broy./Diag. 0.40E+00 7.4 0.00001262 -4911.5275013580 1.17E-04 36 Broy./Diag. 0.40E+00 6.7 0.00001546 -4911.5276264093 -1.25E-04 37 Broy./Diag. 0.40E+00 7.1 0.00000892 -4911.5276095457 1.69E-05 38 Broy./Diag. 0.40E+00 7.3 0.00001251 -4911.5276266285 -1.71E-05 39 Broy./Diag. 0.40E+00 7.2 0.00001683 -4911.5275629518 6.37E-05 40 Broy./Diag. 0.40E+00 7.3 0.00001395 -4911.5275970648 -3.41E-05 41 Broy./Diag. 0.40E+00 6.9 0.00000786 -4911.5276699801 -7.29E-05 42 Broy./Diag. 0.40E+00 7.1 0.00001088 -4911.5276061667 6.38E-05 43 Broy./Diag. 0.40E+00 7.1 0.00000631 -4911.5276264690 -2.03E-05 44 Broy./Diag. 0.40E+00 7.2 0.00000526 -4911.5276325638 -6.09E-06 45 Broy./Diag. 0.40E+00 7.0 0.00000663 -4911.5276595011 -2.69E-05 46 Broy./Diag. 0.40E+00 7.5 0.00000653 -4911.5276519214 7.58E-06 47 Broy./Diag. 0.40E+00 7.1 0.00000377 -4911.5276227660 2.92E-05 48 Broy./Diag. 0.40E+00 6.8 0.00000485 -4911.5276612185 -3.85E-05 49 Broy./Diag. 0.40E+00 7.7 0.00000401 -4911.5276540197 7.20E-06 50 Broy./Diag. 0.40E+00 7.1 0.00000398 -4911.5276542128 -1.93E-07 51 Broy./Diag. 0.40E+00 6.9 0.00000478 -4911.5276448622 9.35E-06 52 Broy./Diag. 0.40E+00 7.5 0.00000433 -4911.5276576827 -1.28E-05 53 Broy./Diag. 0.40E+00 7.3 0.00000252 -4911.5276756934 -1.80E-05 54 Broy./Diag. 0.40E+00 7.5 0.00000232 -4911.5276557640 1.99E-05 55 Broy./Diag. 0.40E+00 7.5 0.00000183 -4911.5276647976 -9.03E-06 56 Broy./Diag. 0.40E+00 7.1 0.00000132 -4911.5276646193 1.78E-07 57 Broy./Diag. 0.40E+00 7.1 0.00000232 -4911.5276706005 -5.98E-06 58 Broy./Diag. 0.40E+00 7.2 0.00000280 -4911.5276657454 4.86E-06 59 Broy./Diag. 0.40E+00 6.8 0.00000185 -4911.5276601269 5.62E-06 60 Broy./Diag. 0.40E+00 7.1 0.00000166 -4911.5276758217 -1.57E-05 61 Broy./Diag. 0.40E+00 7.0 0.00000140 -4911.5276701963 5.63E-06 62 Broy./Diag. 0.40E+00 6.9 0.00000093 -4911.5276715301 -1.33E-06 *** SCF run converged in 62 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999974 -0.0000000026 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008349434831 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.90776310088904 Hartree energy: 1781.41245907068924 Exchange-correlation energy: -779.51739026053076 Electronic entropic energy: -0.24016441485099 Fermi energy: 0.08732198937513 Total energy: -4911.52767153014884 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.527678335411110 MD| *************************************************************************** MD| Step number 1240 MD| Time [fs] 2480.000000 MD| Conserved quantity [hartree] -0.491118744644E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 474.543309 591.043897 MD| Energy drift per atom [K] 0.274317204651E+03 0.269103436171E+03 MD| Potential energy [hartree] -0.491152767834E+04 -0.491156227812E+04 MD| Kinetic energy [hartree] 0.340231897054E+00 0.372317180010E+00 MD| Temperature [K] 906.638038 992.137776 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.6 0.01639712 -4911.5289080951 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.03784255 -4911.4466284389 8.23E-02 3 Broy./Diag. 0.40E+00 6.9 0.05309806 -4911.7218505762 -2.75E-01 4 Broy./Diag. 0.40E+00 6.9 0.03043673 -4911.3624454361 3.59E-01 5 Broy./Diag. 0.40E+00 7.1 0.01161102 -4911.5241660918 -1.62E-01 6 Broy./Diag. 0.40E+00 7.3 0.00554615 -4911.5428854356 -1.87E-02 7 Broy./Diag. 0.40E+00 7.6 0.00496211 -4911.5258908920 1.70E-02 8 Broy./Diag. 0.40E+00 7.3 0.00354467 -4911.5333389875 -7.45E-03 9 Broy./Diag. 0.40E+00 7.1 0.00093452 -4911.5278964986 5.44E-03 10 Broy./Diag. 0.40E+00 7.2 0.00062261 -4911.5295311634 -1.63E-03 11 Broy./Diag. 0.40E+00 7.1 0.00037293 -4911.5281862777 1.34E-03 12 Broy./Diag. 0.40E+00 7.3 0.00032099 -4911.5293517189 -1.17E-03 13 Broy./Diag. 0.40E+00 7.1 0.00018254 -4911.5289234128 4.28E-04 14 Broy./Diag. 0.40E+00 7.1 0.00028896 -4911.5292666393 -3.43E-04 15 Broy./Diag. 0.40E+00 7.3 0.00024891 -4911.5298535089 -5.87E-04 16 Broy./Diag. 0.40E+00 6.7 0.00017530 -4911.5296321988 2.21E-04 17 Broy./Diag. 0.40E+00 7.1 0.00015541 -4911.5302886051 -6.56E-04 18 Broy./Diag. 0.40E+00 7.0 0.00013881 -4911.5301365314 1.52E-04 19 Broy./Diag. 0.40E+00 7.3 0.00009727 -4911.5304902819 -3.54E-04 20 Broy./Diag. 0.40E+00 6.9 0.00009019 -4911.5303300754 1.60E-04 21 Broy./Diag. 0.40E+00 7.1 0.00010604 -4911.5303756016 -4.55E-05 22 Broy./Diag. 0.40E+00 6.9 0.00005360 -4911.5305816095 -2.06E-04 23 Broy./Diag. 0.40E+00 7.3 0.00005076 -4911.5304896836 9.19E-05 24 Broy./Diag. 0.40E+00 6.9 0.00003992 -4911.5305428480 -5.32E-05 25 Broy./Diag. 0.40E+00 7.3 0.00002884 -4911.5304713984 7.14E-05 26 Broy./Diag. 0.40E+00 7.2 0.00002508 -4911.5306042604 -1.33E-04 27 Broy./Diag. 0.40E+00 7.1 0.00003933 -4911.5305912127 1.30E-05 28 Broy./Diag. 0.40E+00 7.1 0.00002678 -4911.5305209466 7.03E-05 29 Broy./Diag. 0.40E+00 7.3 0.00002731 -4911.5306225207 -1.02E-04 30 Broy./Diag. 0.40E+00 6.9 0.00002048 -4911.5306166083 5.91E-06 31 Broy./Diag. 0.40E+00 6.8 0.00001732 -4911.5306684208 -5.18E-05 32 Broy./Diag. 0.40E+00 6.8 0.00001321 -4911.5305888844 7.95E-05 33 Broy./Diag. 0.40E+00 7.2 0.00001821 -4911.5306335850 -4.47E-05 34 Broy./Diag. 0.40E+00 6.9 0.00001365 -4911.5306874187 -5.38E-05 35 Broy./Diag. 0.40E+00 7.3 0.00001302 -4911.5306405066 4.69E-05 36 Broy./Diag. 0.40E+00 7.0 0.00001051 -4911.5306562517 -1.57E-05 37 Broy./Diag. 0.40E+00 6.7 0.00000938 -4911.5306524484 3.80E-06 38 Broy./Diag. 0.40E+00 7.1 0.00000697 -4911.5307047619 -5.23E-05 39 Broy./Diag. 0.40E+00 7.0 0.00001062 -4911.5306813249 2.34E-05 40 Broy./Diag. 0.40E+00 7.0 0.00000892 -4911.5306645369 1.68E-05 41 Broy./Diag. 0.40E+00 7.2 0.00000671 -4911.5306999500 -3.54E-05 42 Broy./Diag. 0.40E+00 6.9 0.00000553 -4911.5307028977 -2.95E-06 43 Broy./Diag. 0.40E+00 7.3 0.00000543 -4911.5307047631 -1.87E-06 44 Broy./Diag. 0.40E+00 7.2 0.00000354 -4911.5306806524 2.41E-05 45 Broy./Diag. 0.40E+00 6.9 0.00000543 -4911.5307057959 -2.51E-05 46 Broy./Diag. 0.40E+00 7.3 0.00000492 -4911.5307183110 -1.25E-05 47 Broy./Diag. 0.40E+00 7.5 0.00000358 -4911.5307011042 1.72E-05 48 Broy./Diag. 0.40E+00 8.6 0.00000333 -4911.5307070799 -5.98E-06 49 Broy./Diag. 0.40E+00 7.1 0.00000299 -4911.5307082792 -1.20E-06 50 Broy./Diag. 0.40E+00 7.3 0.00000198 -4911.5307244466 -1.62E-05 51 Broy./Diag. 0.40E+00 7.1 0.00000336 -4911.5307119583 1.25E-05 52 Broy./Diag. 0.40E+00 7.3 0.00000298 -4911.5307074730 4.49E-06 53 Broy./Diag. 0.40E+00 7.1 0.00000170 -4911.5307219150 -1.44E-05 54 Broy./Diag. 0.40E+00 7.3 0.00000180 -4911.5307204825 1.43E-06 55 Broy./Diag. 0.40E+00 7.0 0.00000186 -4911.5307204750 7.59E-09 56 Broy./Diag. 0.40E+00 7.3 0.00000107 -4911.5307135720 6.90E-06 57 Broy./Diag. 0.40E+00 7.3 0.00000178 -4911.5307237874 -1.02E-05 58 Broy./Diag. 0.40E+00 6.7 0.00000171 -4911.5307263919 -2.60E-06 59 Broy./Diag. 0.40E+00 7.1 0.00000087 -4911.5307203133 6.08E-06 *** SCF run converged in 59 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008340900527 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.87234411292457 Hartree energy: 1781.43476450308594 Exchange-correlation energy: -779.50761464270408 Electronic entropic energy: -0.23987519067266 Fermi energy: 0.08725879936937 Total energy: -4911.53072031330976 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.530730478001715 MD| *************************************************************************** MD| Step number 1241 MD| Time [fs] 2482.000000 MD| Conserved quantity [hartree] -0.491117140354E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 429.980415 590.914112 MD| Energy drift per atom [K] 0.307645769025E+03 0.269134493651E+03 MD| Potential energy [hartree] -0.491153073048E+04 -0.491156225270E+04 MD| Kinetic energy [hartree] 0.359326941817E+00 0.372306712454E+00 MD| Temperature [K] 957.521844 992.109882 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.01660589 -4911.5315743324 -4.91E+03 2 Broy./Diag. 0.40E+00 7.5 0.04586670 -4911.4393419617 9.22E-02 3 Broy./Diag. 0.40E+00 7.1 0.05857409 -4911.7640019690 -3.25E-01 4 Broy./Diag. 0.40E+00 6.9 0.02971391 -4911.3696954847 3.94E-01 5 Broy./Diag. 0.40E+00 7.1 0.01023679 -4911.5109260039 -1.41E-01 6 Broy./Diag. 0.40E+00 6.8 0.00498058 -4911.5620871592 -5.12E-02 7 Broy./Diag. 0.40E+00 6.7 0.00321241 -4911.5290755780 3.30E-02 8 Broy./Diag. 0.40E+00 7.2 0.00212551 -4911.5349177136 -5.84E-03 9 Broy./Diag. 0.40E+00 7.0 0.00089587 -4911.5303143355 4.60E-03 10 Broy./Diag. 0.40E+00 7.2 0.00053486 -4911.5334728769 -3.16E-03 11 Broy./Diag. 0.40E+00 7.1 0.00018619 -4911.5316185314 1.85E-03 12 Broy./Diag. 0.40E+00 7.1 0.00015508 -4911.5307743655 8.44E-04 13 Broy./Diag. 0.40E+00 7.7 0.00010696 -4911.5327540071 -1.98E-03 14 Broy./Diag. 0.40E+00 6.8 0.00010729 -4911.5321862984 5.68E-04 15 Broy./Diag. 0.40E+00 7.0 0.00007562 -4911.5326901611 -5.04E-04 16 Broy./Diag. 0.40E+00 7.3 0.00005525 -4911.5329792448 -2.89E-04 17 Broy./Diag. 0.40E+00 6.9 0.00006588 -4911.5329700396 9.21E-06 18 Broy./Diag. 0.40E+00 7.5 0.00004492 -4911.5331288863 -1.59E-04 19 Broy./Diag. 0.40E+00 6.9 0.00002243 -4911.5333358863 -2.07E-04 20 Broy./Diag. 0.40E+00 6.8 0.00002022 -4911.5333744177 -3.85E-05 21 Broy./Diag. 0.40E+00 7.1 0.00001430 -4911.5333265347 4.79E-05 22 Broy./Diag. 0.40E+00 7.3 0.00001212 -4911.5334349134 -1.08E-04 23 Broy./Diag. 0.40E+00 7.1 0.00000766 -4911.5334390573 -4.14E-06 24 Broy./Diag. 0.40E+00 6.9 0.00000779 -4911.5334194109 1.96E-05 25 Broy./Diag. 0.40E+00 7.1 0.00000773 -4911.5334708712 -5.15E-05 26 Broy./Diag. 0.40E+00 7.5 0.00000402 -4911.5334424825 2.84E-05 27 Broy./Diag. 0.40E+00 6.8 0.00000449 -4911.5334474563 -4.97E-06 28 Broy./Diag. 0.40E+00 7.0 0.00000285 -4911.5334486357 -1.18E-06 29 Broy./Diag. 0.40E+00 7.3 0.00000264 -4911.5334471827 1.45E-06 30 Broy./Diag. 0.40E+00 7.3 0.00000285 -4911.5334343068 1.29E-05 31 Broy./Diag. 0.40E+00 6.5 0.00000228 -4911.5334450229 -1.07E-05 32 Broy./Diag. 0.40E+00 7.1 0.00000206 -4911.5334282068 1.68E-05 33 Broy./Diag. 0.40E+00 7.7 0.00000182 -4911.5334279404 2.66E-07 34 Broy./Diag. 0.40E+00 6.6 0.00000140 -4911.5334204545 7.49E-06 35 Broy./Diag. 0.40E+00 7.1 0.00000089 -4911.5334194390 1.02E-06 *** SCF run converged in 35 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008331249396 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.83531858322704 Hartree energy: 1781.45850538747982 Exchange-correlation energy: -779.49737861998381 Electronic entropic energy: -0.23952559690184 Fermi energy: 0.08719702769714 Total energy: -4911.53341943903524 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.533410006930353 MD| *************************************************************************** MD| Step number 1242 MD| Time [fs] 2484.000000 MD| Conserved quantity [hartree] -0.491118755151E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 256.118646 590.644550 MD| Energy drift per atom [K] 0.274098915946E+03 0.269138490770E+03 MD| Potential energy [hartree] -0.491153341001E+04 -0.491156222948E+04 MD| Kinetic energy [hartree] 0.345858494010E+00 0.372285417592E+00 MD| Temperature [K] 921.631596 992.053136 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.6 0.01904259 -4911.5339456686 -4.91E+03 2 Broy./Diag. 0.40E+00 7.8 0.04647716 -4911.4402641393 9.37E-02 3 Broy./Diag. 0.40E+00 7.3 0.05461318 -4911.7520280377 -3.12E-01 4 Broy./Diag. 0.40E+00 6.9 0.02118267 -4911.3666744515 3.85E-01 5 Broy./Diag. 0.40E+00 7.1 0.01032739 -4911.5368751642 -1.70E-01 6 Broy./Diag. 0.40E+00 7.3 0.00611696 -4911.5492098113 -1.23E-02 7 Broy./Diag. 0.40E+00 6.9 0.00235230 -4911.5355820773 1.36E-02 8 Broy./Diag. 0.40E+00 7.0 0.00164081 -4911.5284368161 7.15E-03 9 Broy./Diag. 0.40E+00 6.9 0.00038715 -4911.5343056772 -5.87E-03 10 Broy./Diag. 0.40E+00 6.8 0.00032890 -4911.5348766835 -5.71E-04 11 Broy./Diag. 0.40E+00 7.1 0.00016361 -4911.5335497474 1.33E-03 12 Broy./Diag. 0.40E+00 7.3 0.00012592 -4911.5344880000 -9.38E-04 13 Broy./Diag. 0.40E+00 7.1 0.00013757 -4911.5349475219 -4.60E-04 14 Broy./Diag. 0.40E+00 7.1 0.00012348 -4911.5346636735 2.84E-04 15 Broy./Diag. 0.40E+00 6.8 0.00008006 -4911.5353481813 -6.85E-04 16 Broy./Diag. 0.40E+00 7.3 0.00006915 -4911.5353678586 -1.97E-05 17 Broy./Diag. 0.40E+00 7.1 0.00006558 -4911.5355492215 -1.81E-04 18 Broy./Diag. 0.40E+00 6.7 0.00003300 -4911.5357391528 -1.90E-04 19 Broy./Diag. 0.40E+00 6.9 0.00002959 -4911.5358407487 -1.02E-04 20 Broy./Diag. 0.40E+00 7.3 0.00002062 -4911.5358556777 -1.49E-05 21 Broy./Diag. 0.40E+00 7.5 0.00001402 -4911.5358960485 -4.04E-05 22 Broy./Diag. 0.40E+00 7.0 0.00000969 -4911.5359354189 -3.94E-05 23 Broy./Diag. 0.40E+00 6.9 0.00001138 -4911.5359479310 -1.25E-05 24 Broy./Diag. 0.40E+00 7.1 0.00000711 -4911.5359425233 5.41E-06 25 Broy./Diag. 0.40E+00 7.1 0.00000768 -4911.5359564485 -1.39E-05 26 Broy./Diag. 0.40E+00 7.3 0.00000629 -4911.5359568126 -3.64E-07 27 Broy./Diag. 0.40E+00 7.0 0.00000332 -4911.5359463955 1.04E-05 28 Broy./Diag. 0.40E+00 6.9 0.00000278 -4911.5359501565 -3.76E-06 29 Broy./Diag. 0.40E+00 7.3 0.00000345 -4911.5359488356 1.32E-06 30 Broy./Diag. 0.40E+00 6.9 0.00000336 -4911.5359279147 2.09E-05 31 Broy./Diag. 0.40E+00 6.8 0.00000225 -4911.5359400453 -1.21E-05 32 Broy./Diag. 0.40E+00 7.1 0.00000201 -4911.5359279888 1.21E-05 33 Broy./Diag. 0.40E+00 7.1 0.00000177 -4911.5359225966 5.39E-06 34 Broy./Diag. 0.40E+00 7.3 0.00000127 -4911.5359187595 3.84E-06 35 Broy./Diag. 0.40E+00 7.1 0.00000108 -4911.5359189528 -1.93E-07 36 Broy./Diag. 0.40E+00 7.8 0.00000124 -4911.5359072636 1.17E-05 37 Broy./Diag. 0.40E+00 7.1 0.00000062 -4911.5359127420 -5.48E-06 *** SCF run converged in 37 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008318534905 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.79202605733599 Hartree energy: 1781.48627831285012 Exchange-correlation energy: -779.48479450245895 Electronic entropic energy: -0.23908327546236 Fermi energy: 0.08712972472096 Total energy: -4911.53591274197515 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.535907502189730 MD| *************************************************************************** MD| Step number 1243 MD| Time [fs] 2486.000000 MD| Conserved quantity [hartree] -0.491117432834E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 271.682109 590.387943 MD| Energy drift per atom [K] 0.301569599793E+03 0.269164581767E+03 MD| Potential energy [hartree] -0.491153590750E+04 -0.491156220830E+04 MD| Kinetic energy [hartree] 0.361579165900E+00 0.372276804356E+00 MD| Temperature [K] 963.523492 992.030184 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 5.8 0.02877478 -4911.5359331621 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.09852220 -4911.4159252537 1.20E-01 3 Broy./Diag. 0.40E+00 7.1 0.09724214 -4911.8144074472 -3.98E-01 4 Broy./Diag. 0.40E+00 7.3 0.02783366 -4911.4234203192 3.91E-01 5 Broy./Diag. 0.40E+00 7.1 0.01410217 -4911.5218256267 -9.84E-02 6 Broy./Diag. 0.40E+00 7.5 0.00980165 -4911.5731774504 -5.14E-02 7 Broy./Diag. 0.40E+00 7.3 0.00214563 -4911.5369745154 3.62E-02 8 Broy./Diag. 0.40E+00 7.2 0.00177189 -4911.5286849748 8.29E-03 9 Broy./Diag. 0.40E+00 7.0 0.00057075 -4911.5371608769 -8.48E-03 10 Broy./Diag. 0.40E+00 6.9 0.00047458 -4911.5370714551 8.94E-05 11 Broy./Diag. 0.40E+00 7.4 0.00025705 -4911.5366531171 4.18E-04 12 Broy./Diag. 0.40E+00 7.1 0.00025849 -4911.5348786048 1.77E-03 13 Broy./Diag. 0.40E+00 6.9 0.00029457 -4911.5374834515 -2.60E-03 14 Broy./Diag. 0.40E+00 7.2 0.00017153 -4911.5371118711 3.72E-04 15 Broy./Diag. 0.40E+00 6.9 0.00016406 -4911.5367281162 3.84E-04 16 Broy./Diag. 0.40E+00 7.0 0.00014617 -4911.5373558470 -6.28E-04 17 Broy./Diag. 0.40E+00 7.3 0.00013580 -4911.5375698169 -2.14E-04 18 Broy./Diag. 0.40E+00 7.1 0.00011050 -4911.5378673531 -2.98E-04 19 Broy./Diag. 0.40E+00 7.1 0.00016370 -4911.5368326692 1.03E-03 20 Broy./Diag. 0.40E+00 7.1 0.00008927 -4911.5375469950 -7.14E-04 21 Broy./Diag. 0.40E+00 7.1 0.00007330 -4911.5378389827 -2.92E-04 22 Broy./Diag. 0.40E+00 7.3 0.00005127 -4911.5376302229 2.09E-04 23 Broy./Diag. 0.40E+00 7.9 0.00005002 -4911.5376651656 -3.49E-05 24 Broy./Diag. 0.40E+00 6.7 0.00003092 -4911.5376133798 5.18E-05 25 Broy./Diag. 0.40E+00 7.5 0.00005736 -4911.5379389119 -3.26E-04 26 Broy./Diag. 0.40E+00 7.5 0.00004898 -4911.5377014953 2.37E-04 27 Broy./Diag. 0.40E+00 6.8 0.00004606 -4911.5376065282 9.50E-05 28 Broy./Diag. 0.40E+00 7.1 0.00003309 -4911.5378633395 -2.57E-04 29 Broy./Diag. 0.40E+00 6.7 0.00003916 -4911.5378608502 2.49E-06 30 Broy./Diag. 0.40E+00 7.1 0.00002298 -4911.5379129779 -5.21E-05 31 Broy./Diag. 0.40E+00 7.1 0.00003023 -4911.5377355201 1.77E-04 32 Broy./Diag. 0.40E+00 7.0 0.00002117 -4911.5378999782 -1.64E-04 33 Broy./Diag. 0.40E+00 6.8 0.00001816 -4911.5379388348 -3.89E-05 34 Broy./Diag. 0.40E+00 6.9 0.00001306 -4911.5378708774 6.80E-05 35 Broy./Diag. 0.40E+00 7.5 0.00001816 -4911.5378937925 -2.29E-05 36 Broy./Diag. 0.40E+00 6.9 0.00001275 -4911.5378936358 1.57E-07 37 Broy./Diag. 0.40E+00 6.9 0.00002047 -4911.5379934477 -9.98E-05 38 Broy./Diag. 0.40E+00 7.3 0.00001881 -4911.5378903487 1.03E-04 39 Broy./Diag. 0.40E+00 7.0 0.00001482 -4911.5378921916 -1.84E-06 40 Broy./Diag. 0.40E+00 7.0 0.00000777 -4911.5379648915 -7.27E-05 41 Broy./Diag. 0.40E+00 7.3 0.00000874 -4911.5379570439 7.85E-06 42 Broy./Diag. 0.40E+00 7.1 0.00000615 -4911.5379651922 -8.15E-06 43 Broy./Diag. 0.40E+00 6.5 0.00000764 -4911.5379277985 3.74E-05 44 Broy./Diag. 0.40E+00 6.7 0.00000773 -4911.5379790151 -5.12E-05 45 Broy./Diag. 0.40E+00 6.9 0.00000849 -4911.5379792923 -2.77E-07 46 Broy./Diag. 0.40E+00 7.6 0.00000630 -4911.5379444517 3.48E-05 47 Broy./Diag. 0.40E+00 7.5 0.00000621 -4911.5379664585 -2.20E-05 48 Broy./Diag. 0.40E+00 7.5 0.00000494 -4911.5379708316 -4.37E-06 49 Broy./Diag. 0.40E+00 7.3 0.00000537 -4911.5379990140 -2.82E-05 50 Broy./Diag. 0.40E+00 6.8 0.00000487 -4911.5379672690 3.17E-05 51 Broy./Diag. 0.40E+00 7.1 0.00000333 -4911.5379742122 -6.94E-06 52 Broy./Diag. 0.40E+00 7.2 0.00000267 -4911.5379908167 -1.66E-05 53 Broy./Diag. 0.40E+00 7.3 0.00000245 -4911.5379852541 5.56E-06 54 Broy./Diag. 0.40E+00 7.8 0.00000258 -4911.5379860181 -7.64E-07 55 Broy./Diag. 0.40E+00 7.3 0.00000281 -4911.5379757781 1.02E-05 56 Broy./Diag. 0.40E+00 9.6 0.00000341 -4911.5379989763 -2.32E-05 57 Broy./Diag. 0.40E+00 7.2 0.00000273 -4911.5379939914 4.98E-06 58 Broy./Diag. 0.40E+00 9.4 0.00000243 -4911.5379839352 1.01E-05 59 Broy./Diag. 0.40E+00 8.8 0.00000154 -4911.5379920114 -8.08E-06 60 Broy./Diag. 0.40E+00 7.5 0.00000125 -4911.5379927135 -7.02E-07 61 Broy./Diag. 0.40E+00 7.0 0.00000117 -4911.5379982955 -5.58E-06 62 Broy./Diag. 0.40E+00 7.5 0.00000160 -4911.5379900143 8.28E-06 63 Broy./Diag. 0.40E+00 6.9 0.00000095 -4911.5379934286 -3.41E-06 *** SCF run converged in 63 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008304770955 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.74617908981054 Hartree energy: 1781.51565262041731 Exchange-correlation energy: -779.47083235492789 Electronic entropic energy: -0.23865334358133 Fermi energy: 0.08706166916681 Total energy: -4911.53799342860111 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.538001653314495 MD| *************************************************************************** MD| Step number 1244 MD| Time [fs] 2488.000000 MD| Conserved quantity [hartree] -0.491118914655E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 464.707928 590.286914 MD| Energy drift per atom [K] 0.270785277956E+03 0.269165884578E+03 MD| Potential energy [hartree] -0.491153800165E+04 -0.491156218884E+04 MD| Kinetic energy [hartree] 0.348855101091E+00 0.372257976620E+00 MD| Temperature [K] 929.616850 991.980013 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.03012525 -4911.5373202720 -4.91E+03 2 Broy./Diag. 0.40E+00 8.9 0.10402049 -4911.4327103810 1.05E-01 3 Broy./Diag. 0.40E+00 7.2 0.10021490 -4911.7713903254 -3.39E-01 4 Broy./Diag. 0.40E+00 7.9 0.02622436 -4911.4595517975 3.12E-01 5 Broy./Diag. 0.40E+00 10.5 0.01243138 -4911.5101684345 -5.06E-02 6 Broy./Diag. 0.40E+00 7.1 0.00777519 -4911.5840699794 -7.39E-02 7 Broy./Diag. 0.40E+00 7.5 0.00169490 -4911.5368070021 4.73E-02 8 Broy./Diag. 0.40E+00 6.5 0.00149556 -4911.5347638800 2.04E-03 9 Broy./Diag. 0.40E+00 8.0 0.00058214 -4911.5383241715 -3.56E-03 10 Broy./Diag. 0.40E+00 6.9 0.00030793 -4911.5386644257 -3.40E-04 11 Broy./Diag. 0.40E+00 9.5 0.00029765 -4911.5378298556 8.35E-04 12 Broy./Diag. 0.40E+00 7.5 0.00023955 -4911.5372553223 5.75E-04 13 Broy./Diag. 0.40E+00 8.2 0.00016317 -4911.5386989878 -1.44E-03 14 Broy./Diag. 0.40E+00 10.8 0.00019321 -4911.5379514636 7.48E-04 15 Broy./Diag. 0.40E+00 7.7 0.00006975 -4911.5385498300 -5.98E-04 16 Broy./Diag. 0.40E+00 7.3 0.00008193 -4911.5389802253 -4.30E-04 17 Broy./Diag. 0.40E+00 7.3 0.00007219 -4911.5387871957 1.93E-04 18 Broy./Diag. 0.40E+00 7.1 0.00006398 -4911.5388764804 -8.93E-05 19 Broy./Diag. 0.40E+00 7.1 0.00006111 -4911.5391054775 -2.29E-04 20 Broy./Diag. 0.40E+00 7.0 0.00003556 -4911.5394151518 -3.10E-04 21 Broy./Diag. 0.40E+00 6.9 0.00004415 -4911.5391463577 2.69E-04 22 Broy./Diag. 0.40E+00 8.0 0.00002689 -4911.5391869421 -4.06E-05 23 Broy./Diag. 0.40E+00 7.6 0.00002569 -4911.5393248700 -1.38E-04 24 Broy./Diag. 0.40E+00 6.9 0.00002037 -4911.5392884058 3.65E-05 25 Broy./Diag. 0.40E+00 7.0 0.00002362 -4911.5392437845 4.46E-05 26 Broy./Diag. 0.40E+00 7.5 0.00001463 -4911.5392070296 3.68E-05 27 Broy./Diag. 0.40E+00 7.1 0.00001511 -4911.5393395179 -1.32E-04 28 Broy./Diag. 0.40E+00 7.2 0.00000905 -4911.5392974980 4.20E-05 29 Broy./Diag. 0.40E+00 7.5 0.00000885 -4911.5392586601 3.88E-05 30 Broy./Diag. 0.40E+00 7.1 0.00000648 -4911.5392834657 -2.48E-05 31 Broy./Diag. 0.40E+00 7.3 0.00000739 -4911.5392969357 -1.35E-05 32 Broy./Diag. 0.40E+00 6.9 0.00000596 -4911.5392972072 -2.72E-07 33 Broy./Diag. 0.40E+00 7.5 0.00000706 -4911.5392469844 5.02E-05 34 Broy./Diag. 0.40E+00 7.1 0.00000329 -4911.5392813608 -3.44E-05 35 Broy./Diag. 0.40E+00 7.5 0.00000421 -4911.5392951827 -1.38E-05 36 Broy./Diag. 0.40E+00 6.7 0.00000247 -4911.5392834449 1.17E-05 37 Broy./Diag. 0.40E+00 6.4 0.00000311 -4911.5392802069 3.24E-06 38 Broy./Diag. 0.40E+00 7.1 0.00000229 -4911.5392806007 -3.94E-07 39 Broy./Diag. 0.40E+00 8.4 0.00000292 -4911.5392961876 -1.56E-05 40 Broy./Diag. 0.40E+00 7.1 0.00000168 -4911.5392820066 1.42E-05 41 Broy./Diag. 0.40E+00 6.7 0.00000209 -4911.5392788835 3.12E-06 42 Broy./Diag. 0.40E+00 7.3 0.00000146 -4911.5392868945 -8.01E-06 43 Broy./Diag. 0.40E+00 7.6 0.00000182 -4911.5392888568 -1.96E-06 44 Broy./Diag. 0.40E+00 7.5 0.00000138 -4911.5392881983 6.59E-07 45 Broy./Diag. 0.40E+00 6.9 0.00000154 -4911.5392812843 6.91E-06 46 Broy./Diag. 0.40E+00 7.1 0.00000097 -4911.5392890836 -7.80E-06 *** SCF run converged in 46 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008293852658 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.70644929602440 Hartree energy: 1781.54115570627346 Exchange-correlation energy: -779.45824845371737 Electronic entropic energy: -0.23830606085634 Fermi energy: 0.08700494921168 Total energy: -4911.53928908363105 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.539289849245506 MD| *************************************************************************** MD| Step number 1245 MD| Time [fs] 2490.000000 MD| Conserved quantity [hartree] -0.491119684699E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 354.747121 590.097726 MD| Energy drift per atom [K] 0.254787899174E+03 0.269154335995E+03 MD| Potential energy [hartree] -0.491153928985E+04 -0.491156217045E+04 MD| Kinetic energy [hartree] 0.342442863846E+00 0.372234028739E+00 MD| Temperature [K] 912.529745 991.916197 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.02417923 -4911.5375944298 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.08446985 -4911.4667347731 7.09E-02 3 Broy./Diag. 0.40E+00 7.1 0.08577422 -4911.6653395618 -1.99E-01 4 Broy./Diag. 0.40E+00 7.1 0.02452609 -4911.4841164733 1.81E-01 5 Broy./Diag. 0.40E+00 6.9 0.01106562 -4911.5109567735 -2.68E-02 6 Broy./Diag. 0.40E+00 7.1 0.00630034 -4911.5795587701 -6.86E-02 7 Broy./Diag. 0.40E+00 7.1 0.00153107 -4911.5353461865 4.42E-02 8 Broy./Diag. 0.40E+00 7.5 0.00130109 -4911.5381656857 -2.82E-03 9 Broy./Diag. 0.40E+00 7.5 0.00064000 -4911.5386501567 -4.84E-04 10 Broy./Diag. 0.40E+00 6.9 0.00050126 -4911.5375655628 1.08E-03 11 Broy./Diag. 0.40E+00 7.3 0.00026121 -4911.5379307686 -3.65E-04 12 Broy./Diag. 0.40E+00 6.9 0.00018434 -4911.5383137276 -3.83E-04 13 Broy./Diag. 0.40E+00 7.1 0.00012868 -4911.5384121880 -9.85E-05 14 Broy./Diag. 0.40E+00 7.2 0.00008649 -4911.5381170200 2.95E-04 15 Broy./Diag. 0.40E+00 7.2 0.00009477 -4911.5394600628 -1.34E-03 16 Broy./Diag. 0.40E+00 7.3 0.00007256 -4911.5389420091 5.18E-04 17 Broy./Diag. 0.40E+00 7.3 0.00004778 -4911.5390907187 -1.49E-04 18 Broy./Diag. 0.40E+00 6.6 0.00004309 -4911.5394148389 -3.24E-04 19 Broy./Diag. 0.40E+00 7.3 0.00002293 -4911.5395182499 -1.03E-04 20 Broy./Diag. 0.40E+00 7.5 0.00001315 -4911.5394837053 3.45E-05 21 Broy./Diag. 0.40E+00 7.3 0.00001648 -4911.5396914502 -2.08E-04 22 Broy./Diag. 0.40E+00 6.8 0.00001379 -4911.5395534769 1.38E-04 23 Broy./Diag. 0.40E+00 6.9 0.00000997 -4911.5396075032 -5.40E-05 24 Broy./Diag. 0.40E+00 6.9 0.00000650 -4911.5396311289 -2.36E-05 25 Broy./Diag. 0.40E+00 7.6 0.00000640 -4911.5396287651 2.36E-06 26 Broy./Diag. 0.40E+00 7.0 0.00000441 -4911.5396069669 2.18E-05 27 Broy./Diag. 0.40E+00 7.5 0.00000373 -4911.5396488408 -4.19E-05 28 Broy./Diag. 0.40E+00 6.9 0.00000326 -4911.5396062867 4.26E-05 29 Broy./Diag. 0.40E+00 7.1 0.00000333 -4911.5396150668 -8.78E-06 30 Broy./Diag. 0.40E+00 7.1 0.00000251 -4911.5396144537 6.13E-07 31 Broy./Diag. 0.40E+00 7.1 0.00000239 -4911.5396061998 8.25E-06 32 Broy./Diag. 0.40E+00 7.1 0.00000159 -4911.5395960796 1.01E-05 33 Broy./Diag. 0.40E+00 6.9 0.00000184 -4911.5396049420 -8.86E-06 34 Broy./Diag. 0.40E+00 7.5 0.00000185 -4911.5395875822 1.74E-05 35 Broy./Diag. 0.40E+00 6.9 0.00000154 -4911.5395902458 -2.66E-06 36 Broy./Diag. 0.40E+00 7.2 0.00000100 -4911.5395882889 1.96E-06 37 Broy./Diag. 0.40E+00 7.8 0.00000098 -4911.5395849511 3.34E-06 *** SCF run converged in 37 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008286234832 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.66804153818157 Hartree energy: 1781.56582876373841 Exchange-correlation energy: -779.44510988991897 Electronic entropic energy: -0.23800570934763 Fermi energy: 0.08694683770471 Total energy: -4911.53958495110510 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.539582607838383 MD| *************************************************************************** MD| Step number 1246 MD| Time [fs] 2492.000000 MD| Conserved quantity [hartree] -0.491119116812E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 272.904703 589.843157 MD| Energy drift per atom [K] 0.266585551602E+03 0.269152274370E+03 MD| Potential energy [hartree] -0.491153958261E+04 -0.491156215232E+04 MD| Kinetic energy [hartree] 0.348414492421E+00 0.372214911936E+00 MD| Temperature [K] 928.442731 991.865255 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.03202221 -4911.5369550572 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.11021641 -4911.4528800181 8.41E-02 3 Broy./Diag. 0.40E+00 7.1 0.10545408 -4911.6893253593 -2.36E-01 4 Broy./Diag. 0.40E+00 7.2 0.02542818 -4911.4827409249 2.07E-01 5 Broy./Diag. 0.40E+00 7.1 0.00946263 -4911.5114373220 -2.87E-02 6 Broy./Diag. 0.40E+00 7.1 0.00570205 -4911.5760159361 -6.46E-02 7 Broy./Diag. 0.40E+00 7.1 0.00219778 -4911.5339368057 4.21E-02 8 Broy./Diag. 0.40E+00 7.5 0.00138405 -4911.5395137762 -5.58E-03 9 Broy./Diag. 0.40E+00 7.5 0.00057429 -4911.5378652263 1.65E-03 10 Broy./Diag. 0.40E+00 6.7 0.00038300 -4911.5368515213 1.01E-03 11 Broy./Diag. 0.40E+00 6.9 0.00033517 -4911.5375768111 -7.25E-04 12 Broy./Diag. 0.40E+00 7.8 0.00027351 -4911.5369414448 6.35E-04 13 Broy./Diag. 0.40E+00 7.2 0.00027140 -4911.5383641414 -1.42E-03 14 Broy./Diag. 0.40E+00 7.5 0.00018819 -4911.5371506239 1.21E-03 15 Broy./Diag. 0.40E+00 7.4 0.00018857 -4911.5378934640 -7.43E-04 16 Broy./Diag. 0.40E+00 7.3 0.00015078 -4911.5385006058 -6.07E-04 17 Broy./Diag. 0.40E+00 6.9 0.00016684 -4911.5384576606 4.29E-05 18 Broy./Diag. 0.40E+00 7.3 0.00014935 -4911.5385547567 -9.71E-05 19 Broy./Diag. 0.40E+00 6.8 0.00011707 -4911.5379658564 5.89E-04 20 Broy./Diag. 0.40E+00 7.6 0.00008244 -4911.5387988522 -8.33E-04 21 Broy./Diag. 0.40E+00 8.0 0.00008436 -4911.5386328540 1.66E-04 22 Broy./Diag. 0.40E+00 7.1 0.00005480 -4911.5384049776 2.28E-04 23 Broy./Diag. 0.40E+00 7.7 0.00005852 -4911.5385499272 -1.45E-04 24 Broy./Diag. 0.40E+00 7.1 0.00006112 -4911.5386843282 -1.34E-04 25 Broy./Diag. 0.40E+00 7.1 0.00005441 -4911.5389099661 -2.26E-04 26 Broy./Diag. 0.40E+00 6.9 0.00004921 -4911.5385519839 3.58E-04 27 Broy./Diag. 0.40E+00 7.3 0.00004696 -4911.5386819354 -1.30E-04 28 Broy./Diag. 0.40E+00 7.1 0.00003565 -4911.5388913152 -2.09E-04 29 Broy./Diag. 0.40E+00 7.2 0.00003646 -4911.5388373900 5.39E-05 30 Broy./Diag. 0.40E+00 7.1 0.00003117 -4911.5387661197 7.13E-05 31 Broy./Diag. 0.40E+00 7.1 0.00002700 -4911.5387134121 5.27E-05 32 Broy./Diag. 0.40E+00 7.1 0.00002511 -4911.5389246937 -2.11E-04 33 Broy./Diag. 0.40E+00 7.1 0.00002472 -4911.5388850642 3.96E-05 34 Broy./Diag. 0.40E+00 7.3 0.00002134 -4911.5388016882 8.34E-05 35 Broy./Diag. 0.40E+00 6.9 0.00002112 -4911.5388611752 -5.95E-05 36 Broy./Diag. 0.40E+00 6.8 0.00001845 -4911.5389233227 -6.21E-05 37 Broy./Diag. 0.40E+00 8.2 0.00001821 -4911.5389646345 -4.13E-05 38 Broy./Diag. 0.40E+00 7.3 0.00001773 -4911.5388293749 1.35E-04 39 Broy./Diag. 0.40E+00 7.5 0.00001246 -4911.5388816736 -5.23E-05 40 Broy./Diag. 0.40E+00 7.1 0.00001238 -4911.5389516722 -7.00E-05 41 Broy./Diag. 0.40E+00 7.1 0.00001101 -4911.5389289685 2.27E-05 42 Broy./Diag. 0.40E+00 7.2 0.00000947 -4911.5389041565 2.48E-05 43 Broy./Diag. 0.40E+00 7.3 0.00000875 -4911.5389054345 -1.28E-06 44 Broy./Diag. 0.40E+00 7.1 0.00000982 -4911.5389767094 -7.13E-05 45 Broy./Diag. 0.40E+00 7.3 0.00000770 -4911.5389525909 2.41E-05 46 Broy./Diag. 0.40E+00 7.3 0.00000758 -4911.5389194581 3.31E-05 47 Broy./Diag. 0.40E+00 6.8 0.00000600 -4911.5389447216 -2.53E-05 48 Broy./Diag. 0.40E+00 7.3 0.00000577 -4911.5389652612 -2.05E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000522 -4911.5389671459 -1.88E-06 50 Broy./Diag. 0.40E+00 7.1 0.00000564 -4911.5389323729 3.48E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000391 -4911.5389551611 -2.28E-05 52 Broy./Diag. 0.40E+00 7.3 0.00000463 -4911.5389754831 -2.03E-05 53 Broy./Diag. 0.40E+00 7.0 0.00000338 -4911.5389645299 1.10E-05 54 Broy./Diag. 0.40E+00 7.1 0.00000343 -4911.5389580412 6.49E-06 55 Broy./Diag. 0.40E+00 7.5 0.00000295 -4911.5389597075 -1.67E-06 56 Broy./Diag. 0.40E+00 7.1 0.00000335 -4911.5389817518 -2.20E-05 57 Broy./Diag. 0.40E+00 7.0 0.00000247 -4911.5389699607 1.18E-05 58 Broy./Diag. 0.40E+00 6.9 0.00000276 -4911.5389606756 9.29E-06 59 Broy./Diag. 0.40E+00 6.9 0.00000180 -4911.5389716514 -1.10E-05 60 Broy./Diag. 0.40E+00 6.9 0.00000196 -4911.5389771275 -5.48E-06 61 Broy./Diag. 0.40E+00 7.1 0.00000178 -4911.5389765249 6.03E-07 62 Broy./Diag. 0.40E+00 7.1 0.00000183 -4911.5389664357 1.01E-05 63 Broy./Diag. 0.40E+00 7.2 0.00000118 -4911.5389754253 -8.99E-06 64 Broy./Diag. 0.40E+00 7.1 0.00000172 -4911.5389806517 -5.23E-06 65 Broy./Diag. 0.40E+00 7.1 0.00000107 -4911.5389754079 5.24E-06 66 Broy./Diag. 0.40E+00 7.1 0.00000109 -4911.5389742015 1.21E-06 67 Broy./Diag. 0.40E+00 6.9 0.00000102 -4911.5389762037 -2.00E-06 68 Broy./Diag. 0.40E+00 7.5 0.00000112 -4911.5389823193 -6.12E-06 69 Broy./Diag. 0.40E+00 7.1 0.00000069 -4911.5389774495 4.87E-06 *** SCF run converged in 69 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008281524711 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.63005079517916 Hartree energy: 1781.59024956772328 Exchange-correlation energy: -779.43121046560736 Electronic entropic energy: -0.23772764437261 Fermi energy: 0.08688376751511 Total energy: -4911.53897744945971 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.538983063187516 MD| *************************************************************************** MD| Step number 1247 MD| Time [fs] 2494.000000 MD| Conserved quantity [hartree] -0.491119249527E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 504.433064 589.774664 MD| Energy drift per atom [K] 0.263828436568E+03 0.269148005054E+03 MD| Potential energy [hartree] -0.491153898306E+04 -0.491156213374E+04 MD| Kinetic energy [hartree] 0.346487794092E+00 0.372194280727E+00 MD| Temperature [K] 923.308533 991.810278 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.03320130 -4911.5356417097 -4.91E+03 2 Broy./Diag. 0.40E+00 7.0 0.11627243 -4911.4444194143 9.12E-02 3 Broy./Diag. 0.40E+00 7.3 0.10880652 -4911.6913575442 -2.47E-01 4 Broy./Diag. 0.40E+00 7.2 0.02555841 -4911.4844066795 2.07E-01 5 Broy./Diag. 0.40E+00 6.9 0.01020943 -4911.5151331140 -3.07E-02 6 Broy./Diag. 0.40E+00 7.6 0.00703416 -4911.5667452730 -5.16E-02 7 Broy./Diag. 0.40E+00 7.1 0.00298535 -4911.5295290487 3.72E-02 8 Broy./Diag. 0.40E+00 7.2 0.00159369 -4911.5413198822 -1.18E-02 9 Broy./Diag. 0.40E+00 6.9 0.00071951 -4911.5375470295 3.77E-03 10 Broy./Diag. 0.40E+00 7.3 0.00061486 -4911.5349095280 2.64E-03 11 Broy./Diag. 0.40E+00 6.9 0.00043187 -4911.5369390076 -2.03E-03 12 Broy./Diag. 0.40E+00 7.0 0.00029044 -4911.5357081244 1.23E-03 13 Broy./Diag. 0.40E+00 7.6 0.00036075 -4911.5374016475 -1.69E-03 14 Broy./Diag. 0.40E+00 7.5 0.00018073 -4911.5361757709 1.23E-03 15 Broy./Diag. 0.40E+00 7.1 0.00021890 -4911.5367379490 -5.62E-04 16 Broy./Diag. 0.40E+00 7.0 0.00022629 -4911.5372096278 -4.72E-04 17 Broy./Diag. 0.40E+00 7.0 0.00021477 -4911.5368071653 4.02E-04 18 Broy./Diag. 0.40E+00 7.1 0.00014890 -4911.5373379964 -5.31E-04 19 Broy./Diag. 0.40E+00 7.1 0.00017683 -4911.5366468976 6.91E-04 20 Broy./Diag. 0.40E+00 6.9 0.00008234 -4911.5374233284 -7.76E-04 21 Broy./Diag. 0.40E+00 6.9 0.00009169 -4911.5373022092 1.21E-04 22 Broy./Diag. 0.40E+00 7.3 0.00007853 -4911.5371522048 1.50E-04 23 Broy./Diag. 0.40E+00 7.3 0.00007246 -4911.5373138148 -1.62E-04 24 Broy./Diag. 0.40E+00 6.9 0.00006070 -4911.5373098355 3.98E-06 25 Broy./Diag. 0.40E+00 7.1 0.00009806 -4911.5376148728 -3.05E-04 26 Broy./Diag. 0.40E+00 7.8 0.00006158 -4911.5372050389 4.10E-04 27 Broy./Diag. 0.40E+00 7.3 0.00005320 -4911.5373924971 -1.87E-04 28 Broy./Diag. 0.40E+00 6.9 0.00005600 -4911.5375437094 -1.51E-04 29 Broy./Diag. 0.40E+00 6.9 0.00005004 -4911.5374994363 4.43E-05 30 Broy./Diag. 0.40E+00 7.1 0.00003017 -4911.5375216547 -2.22E-05 31 Broy./Diag. 0.40E+00 7.3 0.00003831 -4911.5374084209 1.13E-04 32 Broy./Diag. 0.40E+00 6.8 0.00002621 -4911.5375977999 -1.89E-04 33 Broy./Diag. 0.40E+00 7.1 0.00002064 -4911.5375620816 3.57E-05 34 Broy./Diag. 0.40E+00 8.0 0.00002418 -4911.5375105307 5.16E-05 35 Broy./Diag. 0.40E+00 7.1 0.00002797 -4911.5375563337 -4.58E-05 36 Broy./Diag. 0.40E+00 7.5 0.00002107 -4911.5375696298 -1.33E-05 37 Broy./Diag. 0.40E+00 6.7 0.00002793 -4911.5376654719 -9.58E-05 38 Broy./Diag. 0.40E+00 7.3 0.00002192 -4911.5375357471 1.30E-04 39 Broy./Diag. 0.40E+00 7.3 0.00001090 -4911.5375784918 -4.27E-05 40 Broy./Diag. 0.40E+00 7.1 0.00001189 -4911.5376255085 -4.70E-05 41 Broy./Diag. 0.40E+00 7.1 0.00001281 -4911.5376168424 8.67E-06 42 Broy./Diag. 0.40E+00 7.2 0.00000925 -4911.5376169619 -1.20E-07 43 Broy./Diag. 0.40E+00 7.2 0.00001029 -4911.5375893500 2.76E-05 44 Broy./Diag. 0.40E+00 6.9 0.00001217 -4911.5376558302 -6.65E-05 45 Broy./Diag. 0.40E+00 6.9 0.00000808 -4911.5376368131 1.90E-05 46 Broy./Diag. 0.40E+00 7.1 0.00000815 -4911.5376221884 1.46E-05 47 Broy./Diag. 0.40E+00 7.1 0.00000884 -4911.5376329011 -1.07E-05 48 Broy./Diag. 0.40E+00 7.0 0.00000652 -4911.5376400064 -7.11E-06 49 Broy./Diag. 0.40E+00 7.2 0.00000539 -4911.5376639090 -2.39E-05 50 Broy./Diag. 0.40E+00 6.7 0.00000547 -4911.5376335545 3.04E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000332 -4911.5376459864 -1.24E-05 52 Broy./Diag. 0.40E+00 6.7 0.00000389 -4911.5376554416 -9.46E-06 53 Broy./Diag. 0.40E+00 7.3 0.00000433 -4911.5376544801 9.62E-07 54 Broy./Diag. 0.40E+00 7.1 0.00000382 -4911.5376547405 -2.60E-07 55 Broy./Diag. 0.40E+00 7.1 0.00000331 -4911.5376442254 1.05E-05 56 Broy./Diag. 0.40E+00 6.4 0.00000415 -4911.5376675436 -2.33E-05 57 Broy./Diag. 0.40E+00 6.8 0.00000257 -4911.5376606277 6.92E-06 58 Broy./Diag. 0.40E+00 7.1 0.00000230 -4911.5376576578 2.97E-06 59 Broy./Diag. 0.40E+00 6.9 0.00000215 -4911.5376594287 -1.77E-06 60 Broy./Diag. 0.40E+00 7.3 0.00000172 -4911.5376613626 -1.93E-06 61 Broy./Diag. 0.40E+00 7.3 0.00000146 -4911.5376672195 -5.86E-06 62 Broy./Diag. 0.40E+00 7.5 0.00000189 -4911.5376578053 9.41E-06 63 Broy./Diag. 0.40E+00 7.1 0.00000138 -4911.5376641829 -6.38E-06 64 Broy./Diag. 0.40E+00 6.9 0.00000165 -4911.5376659142 -1.73E-06 65 Broy./Diag. 0.40E+00 7.1 0.00000159 -4911.5376666799 -7.66E-07 66 Broy./Diag. 0.40E+00 7.5 0.00000123 -4911.5376662491 4.31E-07 67 Broy./Diag. 0.40E+00 7.3 0.00000084 -4911.5376634005 2.85E-06 *** SCF run converged in 67 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008278505879 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.59270283446131 Hartree energy: 1781.61410305123536 Exchange-correlation energy: -779.41662690727526 Electronic entropic energy: -0.23750268415945 Fermi energy: 0.08681726137275 Total energy: -4911.53766340048696 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.537671468597182 MD| *************************************************************************** MD| Step number 1248 MD| Time [fs] 2496.000000 MD| Conserved quantity [hartree] -0.491118631213E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 486.238716 589.691703 MD| Energy drift per atom [K] 0.276673681729E+03 0.269154035243E+03 MD| Potential energy [hartree] -0.491153767147E+04 -0.491156211414E+04 MD| Kinetic energy [hartree] 0.351359334460E+00 0.372177586058E+00 MD| Temperature [K] 936.290043 991.765791 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02782447 -4911.5339889393 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.09984010 -4911.4319971919 1.02E-01 3 Broy./Diag. 0.40E+00 7.5 0.09788990 -4911.6787820936 -2.47E-01 4 Broy./Diag. 0.40E+00 7.3 0.02709214 -4911.4752957792 2.03E-01 5 Broy./Diag. 0.40E+00 7.7 0.00841397 -4911.5173785870 -4.21E-02 6 Broy./Diag. 0.40E+00 7.3 0.00612737 -4911.5664461839 -4.91E-02 7 Broy./Diag. 0.40E+00 7.4 0.00192138 -4911.5291519562 3.73E-02 8 Broy./Diag. 0.40E+00 7.3 0.00135054 -4911.5373290023 -8.18E-03 9 Broy./Diag. 0.40E+00 7.3 0.00055634 -4911.5346644493 2.66E-03 10 Broy./Diag. 0.40E+00 7.1 0.00035993 -4911.5335601340 1.10E-03 11 Broy./Diag. 0.40E+00 7.3 0.00035184 -4911.5345835979 -1.02E-03 12 Broy./Diag. 0.40E+00 7.0 0.00031746 -4911.5339180599 6.66E-04 13 Broy./Diag. 0.40E+00 7.3 0.00026469 -4911.5351455595 -1.23E-03 14 Broy./Diag. 0.40E+00 8.0 0.00020990 -4911.5340460805 1.10E-03 15 Broy./Diag. 0.40E+00 7.5 0.00020481 -4911.5349910557 -9.45E-04 16 Broy./Diag. 0.40E+00 9.7 0.00015051 -4911.5353703791 -3.79E-04 17 Broy./Diag. 0.40E+00 7.2 0.00018356 -4911.5353143699 5.60E-05 18 Broy./Diag. 0.40E+00 9.9 0.00016946 -4911.5354931548 -1.79E-04 19 Broy./Diag. 0.40E+00 8.9 0.00012236 -4911.5350610022 4.32E-04 20 Broy./Diag. 0.40E+00 7.3 0.00009423 -4911.5358045670 -7.44E-04 21 Broy./Diag. 0.40E+00 7.3 0.00007929 -4911.5354939611 3.11E-04 22 Broy./Diag. 0.40E+00 6.4 0.00006421 -4911.5354273188 6.66E-05 23 Broy./Diag. 0.40E+00 7.3 0.00005812 -4911.5355431796 -1.16E-04 24 Broy./Diag. 0.40E+00 7.7 0.00006524 -4911.5356250885 -8.19E-05 25 Broy./Diag. 0.40E+00 7.3 0.00005560 -4911.5357857719 -1.61E-04 26 Broy./Diag. 0.40E+00 9.0 0.00004950 -4911.5355201352 2.66E-04 27 Broy./Diag. 0.40E+00 8.3 0.00003755 -4911.5357078709 -1.88E-04 28 Broy./Diag. 0.40E+00 7.4 0.00004665 -4911.5357842856 -7.64E-05 29 Broy./Diag. 0.40E+00 10.6 0.00003414 -4911.5357645610 1.97E-05 30 Broy./Diag. 0.40E+00 7.1 0.00003230 -4911.5357267326 3.78E-05 31 Broy./Diag. 0.40E+00 7.4 0.00002764 -4911.5356946456 3.21E-05 32 Broy./Diag. 0.40E+00 7.3 0.00002472 -4911.5358517708 -1.57E-04 33 Broy./Diag. 0.40E+00 8.1 0.00001734 -4911.5357853173 6.65E-05 34 Broy./Diag. 0.40E+00 6.9 0.00002546 -4911.5357850014 3.16E-07 35 Broy./Diag. 0.40E+00 8.9 0.00001991 -4911.5358034499 -1.84E-05 36 Broy./Diag. 0.40E+00 7.7 0.00001962 -4911.5358477727 -4.43E-05 37 Broy./Diag. 0.40E+00 8.9 0.00001900 -4911.5358818165 -3.40E-05 38 Broy./Diag. 0.40E+00 10.4 0.00001664 -4911.5357802166 1.02E-04 39 Broy./Diag. 0.40E+00 7.3 0.00000991 -4911.5358469594 -6.67E-05 40 Broy./Diag. 0.40E+00 6.9 0.00001456 -4911.5358614831 -1.45E-05 41 Broy./Diag. 0.40E+00 7.1 0.00000914 -4911.5358667290 -5.25E-06 42 Broy./Diag. 0.40E+00 6.9 0.00000907 -4911.5358535312 1.32E-05 43 Broy./Diag. 0.40E+00 7.3 0.00000906 -4911.5358519331 1.60E-06 44 Broy./Diag. 0.40E+00 6.9 0.00000950 -4911.5359030665 -5.11E-05 45 Broy./Diag. 0.40E+00 7.1 0.00000587 -4911.5358727314 3.03E-05 46 Broy./Diag. 0.40E+00 7.3 0.00000853 -4911.5358776150 -4.88E-06 47 Broy./Diag. 0.40E+00 7.5 0.00000556 -4911.5358774345 1.80E-07 48 Broy./Diag. 0.40E+00 7.1 0.00000579 -4911.5358930207 -1.56E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000499 -4911.5358987782 -5.76E-06 50 Broy./Diag. 0.40E+00 7.1 0.00000475 -4911.5358777722 2.10E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000322 -4911.5358980436 -2.03E-05 52 Broy./Diag. 0.40E+00 7.1 0.00000465 -4911.5358966900 1.35E-06 53 Broy./Diag. 0.40E+00 6.7 0.00000279 -4911.5359033649 -6.67E-06 54 Broy./Diag. 0.40E+00 7.1 0.00000351 -4911.5358978434 5.52E-06 55 Broy./Diag. 0.40E+00 7.1 0.00000309 -4911.5358954765 2.37E-06 56 Broy./Diag. 0.40E+00 7.1 0.00000305 -4911.5359110314 -1.56E-05 57 Broy./Diag. 0.40E+00 6.9 0.00000227 -4911.5359006546 1.04E-05 58 Broy./Diag. 0.40E+00 7.3 0.00000255 -4911.5359058876 -5.23E-06 59 Broy./Diag. 0.40E+00 6.7 0.00000148 -4911.5359033171 2.57E-06 60 Broy./Diag. 0.40E+00 7.7 0.00000186 -4911.5359086784 -5.36E-06 61 Broy./Diag. 0.40E+00 7.3 0.00000163 -4911.5359109808 -2.30E-06 62 Broy./Diag. 0.40E+00 7.1 0.00000146 -4911.5359053770 5.60E-06 63 Broy./Diag. 0.40E+00 7.6 0.00000139 -4911.5359116730 -6.30E-06 64 Broy./Diag. 0.40E+00 6.9 0.00000157 -4911.5359091456 2.53E-06 65 Broy./Diag. 0.40E+00 7.5 0.00000104 -4911.5359131250 -3.98E-06 66 Broy./Diag. 0.40E+00 6.9 0.00000113 -4911.5359107906 2.33E-06 67 Broy./Diag. 0.40E+00 6.9 0.00000103 -4911.5359102644 5.26E-07 68 Broy./Diag. 0.40E+00 7.3 0.00000084 -4911.5359144594 -4.19E-06 *** SCF run converged in 68 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008276019697 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.55395183900782 Hartree energy: 1781.63846447342485 Exchange-correlation energy: -779.40062451195035 Electronic entropic energy: -0.23736649160920 Fermi energy: 0.08674493237796 Total energy: -4911.53591445935126 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.535917278247325 MD| *************************************************************************** MD| Step number 1249 MD| Time [fs] 2498.000000 MD| Conserved quantity [hartree] -0.491119019102E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 519.222764 589.635282 MD| Energy drift per atom [K] 0.268615426333E+03 0.269153604011E+03 MD| Potential energy [hartree] -0.491153591728E+04 -0.491156209317E+04 MD| Kinetic energy [hartree] 0.345726255073E+00 0.372156408051E+00 MD| Temperature [K] 921.279211 991.709356 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.8 0.02408831 -4911.5325388776 -4.91E+03 2 Broy./Diag. 0.40E+00 7.5 0.08890923 -4911.4289874875 1.04E-01 3 Broy./Diag. 0.40E+00 7.7 0.08881361 -4911.6666899319 -2.38E-01 4 Broy./Diag. 0.40E+00 7.1 0.02636409 -4911.4702337305 1.96E-01 5 Broy./Diag. 0.40E+00 7.1 0.00675947 -4911.5223888616 -5.22E-02 6 Broy./Diag. 0.40E+00 6.8 0.00641142 -4911.5576030745 -3.52E-02 7 Broy./Diag. 0.40E+00 6.8 0.00327623 -4911.5273510104 3.03E-02 8 Broy./Diag. 0.40E+00 6.9 0.00182366 -4911.5340188073 -6.67E-03 9 Broy./Diag. 0.40E+00 7.3 0.00050662 -4911.5324508151 1.57E-03 10 Broy./Diag. 0.40E+00 7.1 0.00034596 -4911.5319004416 5.50E-04 11 Broy./Diag. 0.40E+00 7.3 0.00036229 -4911.5326342659 -7.34E-04 12 Broy./Diag. 0.40E+00 7.1 0.00028881 -4911.5320166990 6.18E-04 13 Broy./Diag. 0.40E+00 7.4 0.00025483 -4911.5332922127 -1.28E-03 14 Broy./Diag. 0.40E+00 7.5 0.00028400 -4911.5324507374 8.41E-04 15 Broy./Diag. 0.40E+00 7.3 0.00011456 -4911.5334418140 -9.91E-04 16 Broy./Diag. 0.40E+00 7.0 0.00013175 -4911.5338301348 -3.88E-04 17 Broy./Diag. 0.40E+00 7.3 0.00011046 -4911.5337456170 8.45E-05 18 Broy./Diag. 0.40E+00 7.5 0.00012743 -4911.5338749824 -1.29E-04 19 Broy./Diag. 0.40E+00 7.6 0.00007132 -4911.5338375590 3.74E-05 20 Broy./Diag. 0.40E+00 7.5 0.00010699 -4911.5343338125 -4.96E-04 21 Broy./Diag. 0.40E+00 7.0 0.00007719 -4911.5340087271 3.25E-04 22 Broy./Diag. 0.40E+00 6.9 0.00004083 -4911.5340428890 -3.42E-05 23 Broy./Diag. 0.40E+00 7.5 0.00003787 -4911.5341425795 -9.97E-05 24 Broy./Diag. 0.40E+00 7.5 0.00003613 -4911.5341417336 8.46E-07 25 Broy./Diag. 0.40E+00 7.3 0.00002184 -4911.5341826708 -4.09E-05 26 Broy./Diag. 0.40E+00 7.1 0.00002580 -4911.5340591224 1.24E-04 27 Broy./Diag. 0.40E+00 7.3 0.00002415 -4911.5341784400 -1.19E-04 28 Broy./Diag. 0.40E+00 6.9 0.00001498 -4911.5341748171 3.62E-06 29 Broy./Diag. 0.40E+00 6.8 0.00001940 -4911.5341586802 1.61E-05 30 Broy./Diag. 0.40E+00 6.8 0.00001976 -4911.5341649370 -6.26E-06 31 Broy./Diag. 0.40E+00 7.2 0.00001449 -4911.5341503297 1.46E-05 32 Broy./Diag. 0.40E+00 6.9 0.00001330 -4911.5342277127 -7.74E-05 33 Broy./Diag. 0.40E+00 7.1 0.00001293 -4911.5341704720 5.72E-05 34 Broy./Diag. 0.40E+00 7.5 0.00000612 -4911.5341809775 -1.05E-05 35 Broy./Diag. 0.40E+00 7.1 0.00000969 -4911.5341939659 -1.30E-05 36 Broy./Diag. 0.40E+00 7.3 0.00000859 -4911.5342037640 -9.80E-06 37 Broy./Diag. 0.40E+00 7.1 0.00000783 -4911.5342122882 -8.52E-06 38 Broy./Diag. 0.40E+00 7.7 0.00000717 -4911.5341818793 3.04E-05 39 Broy./Diag. 0.40E+00 6.7 0.00000809 -4911.5342192509 -3.74E-05 40 Broy./Diag. 0.40E+00 7.1 0.00000394 -4911.5342157670 3.48E-06 41 Broy./Diag. 0.40E+00 7.3 0.00000625 -4911.5342170253 -1.26E-06 42 Broy./Diag. 0.40E+00 6.8 0.00000528 -4911.5342118829 5.14E-06 43 Broy./Diag. 0.40E+00 7.5 0.00000469 -4911.5342104012 1.48E-06 44 Broy./Diag. 0.40E+00 7.1 0.00000368 -4911.5342309081 -2.05E-05 45 Broy./Diag. 0.40E+00 7.1 0.00000434 -4911.5342145328 1.64E-05 46 Broy./Diag. 0.40E+00 7.1 0.00000235 -4911.5342213116 -6.78E-06 47 Broy./Diag. 0.40E+00 6.7 0.00000382 -4911.5342224444 -1.13E-06 48 Broy./Diag. 0.40E+00 7.4 0.00000272 -4911.5342287395 -6.30E-06 49 Broy./Diag. 0.40E+00 7.7 0.00000297 -4911.5342312775 -2.54E-06 50 Broy./Diag. 0.40E+00 6.9 0.00000223 -4911.5342201282 1.11E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000277 -4911.5342323048 -1.22E-05 52 Broy./Diag. 0.40E+00 8.2 0.00000153 -4911.5342300321 2.27E-06 53 Broy./Diag. 0.40E+00 7.4 0.00000201 -4911.5342322873 -2.26E-06 54 Broy./Diag. 0.40E+00 6.7 0.00000150 -4911.5342294047 2.88E-06 55 Broy./Diag. 0.40E+00 7.3 0.00000160 -4911.5342299108 -5.06E-07 56 Broy./Diag. 0.40E+00 7.3 0.00000108 -4911.5342364487 -6.54E-06 57 Broy./Diag. 0.40E+00 6.9 0.00000159 -4911.5342316336 4.82E-06 58 Broy./Diag. 0.40E+00 7.4 0.00000104 -4911.5342340538 -2.42E-06 59 Broy./Diag. 0.40E+00 7.3 0.00000126 -4911.5342330836 9.70E-07 60 Broy./Diag. 0.40E+00 7.3 0.00000084 -4911.5342364259 -3.34E-06 *** SCF run converged in 60 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008273736391 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.51497657537448 Hartree energy: 1781.66249631923984 Exchange-correlation energy: -779.38406200555289 Electronic entropic energy: -0.23730754451363 Fermi energy: 0.08667111444476 Total energy: -4911.53423642590133 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.534239656299178 MD| *************************************************************************** MD| Step number 1250 MD| Time [fs] 2500.000000 MD| Conserved quantity [hartree] -0.491118388918E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 442.276348 589.517395 MD| Energy drift per atom [K] 0.281707291361E+03 0.269163646961E+03 MD| Potential energy [hartree] -0.491153423966E+04 -0.491156207088E+04 MD| Kinetic energy [hartree] 0.350350480019E+00 0.372138963309E+00 MD| Temperature [K] 933.601683 991.662870 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02104527 -4911.5314229690 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.07470674 -4911.4443522836 8.71E-02 3 Broy./Diag. 0.40E+00 6.7 0.07467839 -4911.6190457588 -1.75E-01 4 Broy./Diag. 0.40E+00 7.4 0.02267650 -4911.4861049216 1.33E-01 5 Broy./Diag. 0.40E+00 6.7 0.00643042 -4911.5232308002 -3.71E-02 6 Broy./Diag. 0.40E+00 7.1 0.00595524 -4911.5433955075 -2.02E-02 7 Broy./Diag. 0.40E+00 7.3 0.00299059 -4911.5298144727 1.36E-02 8 Broy./Diag. 0.40E+00 7.1 0.00162960 -4911.5292499017 5.65E-04 9 Broy./Diag. 0.40E+00 7.7 0.00057083 -4911.5301508266 -9.01E-04 10 Broy./Diag. 0.40E+00 6.9 0.00043731 -4911.5324321129 -2.28E-03 11 Broy./Diag. 0.40E+00 6.9 0.00017121 -4911.5307295191 1.70E-03 12 Broy./Diag. 0.40E+00 7.0 0.00020981 -4911.5311255630 -3.96E-04 13 Broy./Diag. 0.40E+00 7.0 0.00018839 -4911.5318378421 -7.12E-04 14 Broy./Diag. 0.40E+00 7.3 0.00016256 -4911.5319229751 -8.51E-05 15 Broy./Diag. 0.40E+00 7.4 0.00012020 -4911.5320415467 -1.19E-04 16 Broy./Diag. 0.40E+00 8.2 0.00008701 -4911.5323063125 -2.65E-04 17 Broy./Diag. 0.40E+00 7.5 0.00005424 -4911.5327451573 -4.39E-04 18 Broy./Diag. 0.40E+00 7.1 0.00004730 -4911.5325266202 2.19E-04 19 Broy./Diag. 0.40E+00 7.3 0.00005133 -4911.5328909504 -3.64E-04 20 Broy./Diag. 0.40E+00 7.1 0.00004282 -4911.5329053004 -1.44E-05 21 Broy./Diag. 0.40E+00 7.2 0.00003512 -4911.5328940188 1.13E-05 22 Broy./Diag. 0.40E+00 6.7 0.00003140 -4911.5328915414 2.48E-06 23 Broy./Diag. 0.40E+00 7.1 0.00002006 -4911.5328902564 1.28E-06 24 Broy./Diag. 0.40E+00 7.0 0.00001731 -4911.5330018569 -1.12E-04 25 Broy./Diag. 0.40E+00 7.3 0.00001601 -4911.5328901288 1.12E-04 26 Broy./Diag. 0.40E+00 7.0 0.00001663 -4911.5329306376 -4.05E-05 27 Broy./Diag. 0.40E+00 7.1 0.00001503 -4911.5329450737 -1.44E-05 28 Broy./Diag. 0.40E+00 7.5 0.00001305 -4911.5329475897 -2.52E-06 29 Broy./Diag. 0.40E+00 7.1 0.00000864 -4911.5329497703 -2.18E-06 30 Broy./Diag. 0.40E+00 7.1 0.00000633 -4911.5329093335 4.04E-05 31 Broy./Diag. 0.40E+00 7.1 0.00000681 -4911.5329524192 -4.31E-05 32 Broy./Diag. 0.40E+00 6.9 0.00000613 -4911.5329369609 1.55E-05 33 Broy./Diag. 0.40E+00 7.1 0.00000542 -4911.5329325356 4.43E-06 34 Broy./Diag. 0.40E+00 7.7 0.00000606 -4911.5329323954 1.40E-07 35 Broy./Diag. 0.40E+00 7.1 0.00000467 -4911.5329310954 1.30E-06 36 Broy./Diag. 0.40E+00 6.9 0.00000310 -4911.5329487112 -1.76E-05 37 Broy./Diag. 0.40E+00 7.3 0.00000315 -4911.5329276576 2.11E-05 38 Broy./Diag. 0.40E+00 7.2 0.00000305 -4911.5329358400 -8.18E-06 39 Broy./Diag. 0.40E+00 6.9 0.00000250 -4911.5329366487 -8.09E-07 40 Broy./Diag. 0.40E+00 7.7 0.00000248 -4911.5329364080 2.41E-07 41 Broy./Diag. 0.40E+00 7.1 0.00000193 -4911.5329372750 -8.67E-07 42 Broy./Diag. 0.40E+00 7.5 0.00000139 -4911.5329307861 6.49E-06 43 Broy./Diag. 0.40E+00 6.7 0.00000167 -4911.5329394999 -8.71E-06 44 Broy./Diag. 0.40E+00 7.1 0.00000159 -4911.5329352046 4.30E-06 45 Broy./Diag. 0.40E+00 7.1 0.00000134 -4911.5329357851 -5.81E-07 46 Broy./Diag. 0.40E+00 6.7 0.00000152 -4911.5329355746 2.11E-07 47 Broy./Diag. 0.40E+00 7.5 0.00000113 -4911.5329346683 9.06E-07 48 Broy./Diag. 0.40E+00 7.1 0.00000072 -4911.5329384560 -3.79E-06 *** SCF run converged in 48 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008271961586 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.48262962546141 Hartree energy: 1781.68209393584425 Exchange-correlation energy: -779.37002854377170 Electronic entropic energy: -0.23729365926834 Fermi energy: 0.08660895655762 Total energy: -4911.53293845603548 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.532937126741672 MD| *************************************************************************** MD| Step number 1251 MD| Time [fs] 2502.000000 MD| Conserved quantity [hartree] -0.491119420576E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 352.973421 589.328311 MD| Energy drift per atom [K] 0.260274942396E+03 0.269156541682E+03 MD| Potential energy [hartree] -0.491153293713E+04 -0.491156204759E+04 MD| Kinetic energy [hartree] 0.338731362147E+00 0.372112258591E+00 MD| Temperature [K] 902.639465 991.591708 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.01975626 -4911.5301531199 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.04564877 -4911.4755655943 5.46E-02 3 Broy./Diag. 0.40E+00 6.9 0.04965700 -4911.5403347083 -6.48E-02 4 Broy./Diag. 0.40E+00 6.7 0.01911573 -4911.5035240448 3.68E-02 5 Broy./Diag. 0.40E+00 7.1 0.00691092 -4911.5311877638 -2.77E-02 6 Broy./Diag. 0.40E+00 7.5 0.00531991 -4911.5206239995 1.06E-02 7 Broy./Diag. 0.40E+00 7.3 0.00233425 -4911.5296075215 -8.98E-03 8 Broy./Diag. 0.40E+00 7.1 0.00155119 -4911.5308892792 -1.28E-03 9 Broy./Diag. 0.40E+00 7.3 0.00050184 -4911.5286997634 2.19E-03 10 Broy./Diag. 0.40E+00 7.3 0.00034112 -4911.5309871487 -2.29E-03 11 Broy./Diag. 0.40E+00 7.5 0.00020758 -4911.5295858536 1.40E-03 12 Broy./Diag. 0.40E+00 7.5 0.00025767 -4911.5298930801 -3.07E-04 13 Broy./Diag. 0.40E+00 7.1 0.00022034 -4911.5298558098 3.73E-05 14 Broy./Diag. 0.40E+00 6.7 0.00016690 -4911.5306291382 -7.73E-04 15 Broy./Diag. 0.40E+00 7.3 0.00016627 -4911.5309178883 -2.89E-04 16 Broy./Diag. 0.40E+00 7.3 0.00014515 -4911.5304064617 5.11E-04 17 Broy./Diag. 0.40E+00 7.4 0.00011468 -4911.5311893315 -7.83E-04 18 Broy./Diag. 0.40E+00 7.1 0.00010867 -4911.5311681269 2.12E-05 19 Broy./Diag. 0.40E+00 7.3 0.00011124 -4911.5314199763 -2.52E-04 20 Broy./Diag. 0.40E+00 6.9 0.00008228 -4911.5311106530 3.09E-04 21 Broy./Diag. 0.40E+00 7.7 0.00006383 -4911.5312003522 -8.97E-05 22 Broy./Diag. 0.40E+00 7.1 0.00004998 -4911.5315062934 -3.06E-04 23 Broy./Diag. 0.40E+00 7.5 0.00003495 -4911.5313085592 1.98E-04 24 Broy./Diag. 0.40E+00 7.3 0.00002858 -4911.5313570158 -4.85E-05 25 Broy./Diag. 0.40E+00 7.6 0.00002656 -4911.5313262930 3.07E-05 26 Broy./Diag. 0.40E+00 7.3 0.00002920 -4911.5314688866 -1.43E-04 27 Broy./Diag. 0.40E+00 6.9 0.00003169 -4911.5314410030 2.79E-05 28 Broy./Diag. 0.40E+00 7.4 0.00002583 -4911.5313395229 1.01E-04 29 Broy./Diag. 0.40E+00 7.1 0.00002270 -4911.5314833750 -1.44E-04 30 Broy./Diag. 0.40E+00 7.3 0.00002181 -4911.5314680503 1.53E-05 31 Broy./Diag. 0.40E+00 6.9 0.00001646 -4911.5315206823 -5.26E-05 32 Broy./Diag. 0.40E+00 7.1 0.00001338 -4911.5314372566 8.34E-05 33 Broy./Diag. 0.40E+00 7.3 0.00001268 -4911.5314638813 -2.66E-05 34 Broy./Diag. 0.40E+00 8.5 0.00000993 -4911.5315260469 -6.22E-05 35 Broy./Diag. 0.40E+00 6.9 0.00000846 -4911.5314813118 4.47E-05 36 Broy./Diag. 0.40E+00 7.1 0.00001063 -4911.5314976249 -1.63E-05 37 Broy./Diag. 0.40E+00 7.1 0.00000969 -4911.5314866478 1.10E-05 38 Broy./Diag. 0.40E+00 6.9 0.00000864 -4911.5315482857 -6.16E-05 39 Broy./Diag. 0.40E+00 6.8 0.00001022 -4911.5315349551 1.33E-05 40 Broy./Diag. 0.40E+00 7.3 0.00000720 -4911.5314914982 4.35E-05 41 Broy./Diag. 0.40E+00 6.8 0.00000461 -4911.5315330835 -4.16E-05 42 Broy./Diag. 0.40E+00 7.3 0.00000503 -4911.5315334293 -3.46E-07 43 Broy./Diag. 0.40E+00 7.2 0.00000452 -4911.5315422634 -8.83E-06 44 Broy./Diag. 0.40E+00 7.3 0.00000337 -4911.5315177681 2.45E-05 45 Broy./Diag. 0.40E+00 6.5 0.00000452 -4911.5315343249 -1.66E-05 46 Broy./Diag. 0.40E+00 6.9 0.00000420 -4911.5315552939 -2.10E-05 47 Broy./Diag. 0.40E+00 7.0 0.00000298 -4911.5315351198 2.02E-05 48 Broy./Diag. 0.40E+00 7.1 0.00000360 -4911.5315411313 -6.01E-06 49 Broy./Diag. 0.40E+00 7.5 0.00000319 -4911.5315375812 3.55E-06 50 Broy./Diag. 0.40E+00 7.4 0.00000218 -4911.5315572802 -1.97E-05 51 Broy./Diag. 0.40E+00 7.8 0.00000253 -4911.5315493674 7.91E-06 52 Broy./Diag. 0.40E+00 7.1 0.00000192 -4911.5315401766 9.19E-06 53 Broy./Diag. 0.40E+00 7.1 0.00000131 -4911.5315523975 -1.22E-05 54 Broy./Diag. 0.40E+00 7.1 0.00000153 -4911.5315513646 1.03E-06 55 Broy./Diag. 0.40E+00 7.2 0.00000170 -4911.5315538461 -2.48E-06 56 Broy./Diag. 0.40E+00 7.5 0.00000142 -4911.5315456944 8.15E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000161 -4911.5315530640 -7.37E-06 58 Broy./Diag. 0.40E+00 7.3 0.00000141 -4911.5315592257 -6.16E-06 59 Broy./Diag. 0.40E+00 7.5 0.00000098 -4911.5315519916 7.23E-06 *** SCF run converged in 59 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008271353943 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.45378345933932 Hartree energy: 1781.69956531804314 Exchange-correlation energy: -779.35726166775498 Electronic entropic energy: -0.23729932166284 Fermi energy: 0.08655202725163 Total energy: -4911.53155199158664 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.531560204808557 MD| *************************************************************************** MD| Step number 1252 MD| Time [fs] 2504.000000 MD| Conserved quantity [hartree] -0.491118494463E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 433.902622 589.204169 MD| Energy drift per atom [K] 0.279514615291E+03 0.269164814903E+03 MD| Potential energy [hartree] -0.491153156020E+04 -0.491156202324E+04 MD| Kinetic energy [hartree] 0.346615570895E+00 0.372091893825E+00 MD| Temperature [K] 923.649028 991.537441 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.01923873 -4911.5285784260 -4.91E+03 2 Broy./Diag. 0.40E+00 6.7 0.04123780 -4911.4714420971 5.71E-02 3 Broy./Diag. 0.40E+00 6.8 0.04603638 -4911.5546146232 -8.32E-02 4 Broy./Diag. 0.40E+00 6.9 0.01874186 -4911.4908602684 6.38E-02 5 Broy./Diag. 0.40E+00 7.1 0.00747944 -4911.5337983450 -4.29E-02 6 Broy./Diag. 0.40E+00 7.1 0.00553178 -4911.5149028741 1.89E-02 7 Broy./Diag. 0.40E+00 7.3 0.00268412 -4911.5291848822 -1.43E-02 8 Broy./Diag. 0.40E+00 7.7 0.00165229 -4911.5287347870 4.50E-04 9 Broy./Diag. 0.40E+00 6.7 0.00051414 -4911.5279460853 7.89E-04 10 Broy./Diag. 0.40E+00 7.5 0.00042823 -4911.5290210109 -1.07E-03 11 Broy./Diag. 0.40E+00 7.1 0.00017040 -4911.5281447033 8.76E-04 12 Broy./Diag. 0.40E+00 7.6 0.00019209 -4911.5289253898 -7.81E-04 13 Broy./Diag. 0.40E+00 7.1 0.00020366 -4911.5282959203 6.29E-04 14 Broy./Diag. 0.40E+00 7.3 0.00016676 -4911.5293517548 -1.06E-03 15 Broy./Diag. 0.40E+00 7.2 0.00010930 -4911.5292552124 9.65E-05 16 Broy./Diag. 0.40E+00 7.7 0.00012391 -4911.5290929889 1.62E-04 17 Broy./Diag. 0.40E+00 7.2 0.00009944 -4911.5296308702 -5.38E-04 18 Broy./Diag. 0.40E+00 7.0 0.00007239 -4911.5296207392 1.01E-05 19 Broy./Diag. 0.40E+00 7.5 0.00007139 -4911.5299077754 -2.87E-04 20 Broy./Diag. 0.40E+00 7.3 0.00007372 -4911.5295447929 3.63E-04 21 Broy./Diag. 0.40E+00 7.9 0.00004413 -4911.5298055600 -2.61E-04 22 Broy./Diag. 0.40E+00 7.2 0.00004377 -4911.5299256331 -1.20E-04 23 Broy./Diag. 0.40E+00 9.9 0.00003364 -4911.5297895526 1.36E-04 24 Broy./Diag. 0.40E+00 7.5 0.00002124 -4911.5298223193 -3.28E-05 25 Broy./Diag. 0.40E+00 9.9 0.00001553 -4911.5297866844 3.56E-05 26 Broy./Diag. 0.40E+00 8.9 0.00002140 -4911.5299035443 -1.17E-04 27 Broy./Diag. 0.40E+00 6.7 0.00001680 -4911.5298188388 8.47E-05 28 Broy./Diag. 0.40E+00 6.9 0.00001610 -4911.5298173229 1.52E-06 29 Broy./Diag. 0.40E+00 7.1 0.00001543 -4911.5298777658 -6.04E-05 30 Broy./Diag. 0.40E+00 7.5 0.00001053 -4911.5298749241 2.84E-06 31 Broy./Diag. 0.40E+00 7.2 0.00000819 -4911.5298909762 -1.61E-05 32 Broy./Diag. 0.40E+00 7.7 0.00000850 -4911.5298345154 5.65E-05 33 Broy./Diag. 0.40E+00 8.6 0.00000760 -4911.5298866028 -5.21E-05 34 Broy./Diag. 0.40E+00 8.8 0.00000676 -4911.5298918475 -5.24E-06 35 Broy./Diag. 0.40E+00 7.7 0.00000698 -4911.5298741608 1.77E-05 36 Broy./Diag. 0.40E+00 10.3 0.00000568 -4911.5298805282 -6.37E-06 37 Broy./Diag. 0.40E+00 7.4 0.00000446 -4911.5298788358 1.69E-06 38 Broy./Diag. 0.40E+00 7.5 0.00000518 -4911.5299121349 -3.33E-05 39 Broy./Diag. 0.40E+00 7.1 0.00000526 -4911.5298851586 2.70E-05 40 Broy./Diag. 0.40E+00 8.2 0.00000395 -4911.5298845516 6.07E-07 41 Broy./Diag. 0.40E+00 7.1 0.00000383 -4911.5299014474 -1.69E-05 42 Broy./Diag. 0.40E+00 8.0 0.00000293 -4911.5299005208 9.27E-07 43 Broy./Diag. 0.40E+00 9.0 0.00000236 -4911.5299038084 -3.29E-06 44 Broy./Diag. 0.40E+00 7.5 0.00000230 -4911.5298882718 1.55E-05 45 Broy./Diag. 0.40E+00 10.5 0.00000268 -4911.5299063019 -1.80E-05 46 Broy./Diag. 0.40E+00 7.2 0.00000241 -4911.5299076606 -1.36E-06 47 Broy./Diag. 0.40E+00 6.9 0.00000237 -4911.5299008793 6.78E-06 48 Broy./Diag. 0.40E+00 7.3 0.00000193 -4911.5299035806 -2.70E-06 49 Broy./Diag. 0.40E+00 7.1 0.00000130 -4911.5299034211 1.60E-07 50 Broy./Diag. 0.40E+00 7.1 0.00000137 -4911.5299128207 -9.40E-06 51 Broy./Diag. 0.40E+00 7.1 0.00000132 -4911.5299041833 8.64E-06 52 Broy./Diag. 0.40E+00 7.3 0.00000112 -4911.5299058908 -1.71E-06 53 Broy./Diag. 0.40E+00 7.1 0.00000118 -4911.5299098356 -3.94E-06 54 Broy./Diag. 0.40E+00 7.9 0.00000104 -4911.5299096638 1.72E-07 55 Broy./Diag. 0.40E+00 7.3 0.00000080 -4911.5299106259 -9.62E-07 *** SCF run converged in 55 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008271994764 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.42652143001123 Hartree energy: 1781.71621956146214 Exchange-correlation energy: -779.34500939256338 Electronic entropic energy: -0.23730240739526 Fermi energy: 0.08649748514134 Total energy: -4911.52991062586443 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.529914510701929 MD| *************************************************************************** MD| Step number 1253 MD| Time [fs] 2506.000000 MD| Conserved quantity [hartree] -0.491116931041E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 426.469151 589.074293 MD| Energy drift per atom [K] 0.311994170644E+03 0.269198996352E+03 MD| Potential energy [hartree] -0.491152991451E+04 -0.491156199762E+04 MD| Kinetic energy [hartree] 0.360604103432E+00 0.372082725596E+00 MD| Temperature [K] 960.925180 991.513010 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.6 0.01811548 -4911.5274294186 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.04127825 -4911.4701991131 5.72E-02 3 Broy./Diag. 0.40E+00 7.3 0.04068152 -4911.5550973675 -8.49E-02 4 Broy./Diag. 0.40E+00 7.3 0.01756342 -4911.4909634703 6.41E-02 5 Broy./Diag. 0.40E+00 6.9 0.00968205 -4911.5322227993 -4.13E-02 6 Broy./Diag. 0.40E+00 7.2 0.00531520 -4911.5180216976 1.42E-02 7 Broy./Diag. 0.40E+00 7.3 0.00283682 -4911.5268877570 -8.87E-03 8 Broy./Diag. 0.40E+00 7.1 0.00177888 -4911.5284749532 -1.59E-03 9 Broy./Diag. 0.40E+00 6.7 0.00088089 -4911.5255659356 2.91E-03 10 Broy./Diag. 0.40E+00 7.1 0.00054831 -4911.5294954974 -3.93E-03 11 Broy./Diag. 0.40E+00 7.3 0.00029823 -4911.5273539626 2.14E-03 12 Broy./Diag. 0.40E+00 7.3 0.00033203 -4911.5274162877 -6.23E-05 13 Broy./Diag. 0.40E+00 6.9 0.00024067 -4911.5271032456 3.13E-04 14 Broy./Diag. 0.40E+00 7.8 0.00017382 -4911.5278653830 -7.62E-04 15 Broy./Diag. 0.40E+00 7.0 0.00020893 -4911.5283236379 -4.58E-04 16 Broy./Diag. 0.40E+00 7.0 0.00018354 -4911.5276556616 6.68E-04 17 Broy./Diag. 0.40E+00 7.3 0.00015001 -4911.5283653316 -7.10E-04 18 Broy./Diag. 0.40E+00 7.0 0.00011524 -4911.5283410949 2.42E-05 19 Broy./Diag. 0.40E+00 7.3 0.00012133 -4911.5285710963 -2.30E-04 20 Broy./Diag. 0.40E+00 7.2 0.00008289 -4911.5282823500 2.89E-04 21 Broy./Diag. 0.40E+00 6.7 0.00006323 -4911.5283440168 -6.17E-05 22 Broy./Diag. 0.40E+00 7.3 0.00006896 -4911.5286416731 -2.98E-04 23 Broy./Diag. 0.40E+00 7.7 0.00005428 -4911.5284265181 2.15E-04 24 Broy./Diag. 0.40E+00 6.9 0.00003309 -4911.5285419230 -1.15E-04 25 Broy./Diag. 0.40E+00 7.0 0.00003076 -4911.5285016963 4.02E-05 26 Broy./Diag. 0.40E+00 7.6 0.00002704 -4911.5285985896 -9.69E-05 27 Broy./Diag. 0.40E+00 6.9 0.00003142 -4911.5286279607 -2.94E-05 28 Broy./Diag. 0.40E+00 7.3 0.00003556 -4911.5285175896 1.10E-04 29 Broy./Diag. 0.40E+00 7.1 0.00003449 -4911.5286700098 -1.52E-04 30 Broy./Diag. 0.40E+00 7.8 0.00002876 -4911.5285944446 7.56E-05 31 Broy./Diag. 0.40E+00 7.2 0.00002029 -4911.5286778108 -8.34E-05 32 Broy./Diag. 0.40E+00 7.3 0.00001335 -4911.5286524408 2.54E-05 33 Broy./Diag. 0.40E+00 7.1 0.00001494 -4911.5286312364 2.12E-05 34 Broy./Diag. 0.40E+00 7.1 0.00001415 -4911.5286948713 -6.36E-05 35 Broy./Diag. 0.40E+00 7.1 0.00001369 -4911.5286579583 3.69E-05 36 Broy./Diag. 0.40E+00 7.1 0.00001363 -4911.5287054565 -4.75E-05 37 Broy./Diag. 0.40E+00 7.5 0.00001070 -4911.5286675946 3.79E-05 38 Broy./Diag. 0.40E+00 7.1 0.00000911 -4911.5286981682 -3.06E-05 39 Broy./Diag. 0.40E+00 7.4 0.00001225 -4911.5287283559 -3.02E-05 40 Broy./Diag. 0.40E+00 7.3 0.00000981 -4911.5286921256 3.62E-05 41 Broy./Diag. 0.40E+00 6.9 0.00000834 -4911.5287227182 -3.06E-05 42 Broy./Diag. 0.40E+00 6.9 0.00000768 -4911.5286993497 2.34E-05 43 Broy./Diag. 0.40E+00 7.0 0.00000522 -4911.5287325489 -3.32E-05 44 Broy./Diag. 0.40E+00 6.8 0.00000390 -4911.5287237658 8.78E-06 45 Broy./Diag. 0.40E+00 7.5 0.00000532 -4911.5287162159 7.55E-06 46 Broy./Diag. 0.40E+00 6.9 0.00000567 -4911.5287380427 -2.18E-05 47 Broy./Diag. 0.40E+00 7.5 0.00000498 -4911.5287245972 1.34E-05 48 Broy./Diag. 0.40E+00 7.5 0.00000510 -4911.5287458374 -2.12E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000409 -4911.5287251336 2.07E-05 50 Broy./Diag. 0.40E+00 7.4 0.00000316 -4911.5287344822 -9.35E-06 51 Broy./Diag. 0.40E+00 7.3 0.00000306 -4911.5287469454 -1.25E-05 52 Broy./Diag. 0.40E+00 7.3 0.00000244 -4911.5287374697 9.48E-06 53 Broy./Diag. 0.40E+00 6.9 0.00000220 -4911.5287442951 -6.83E-06 54 Broy./Diag. 0.40E+00 6.9 0.00000208 -4911.5287376862 6.61E-06 55 Broy./Diag. 0.40E+00 7.0 0.00000191 -4911.5287496087 -1.19E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000185 -4911.5287456669 3.94E-06 57 Broy./Diag. 0.40E+00 7.0 0.00000199 -4911.5287417954 3.87E-06 58 Broy./Diag. 0.40E+00 6.9 0.00000180 -4911.5287499920 -8.20E-06 59 Broy./Diag. 0.40E+00 7.1 0.00000159 -4911.5287468730 3.12E-06 60 Broy./Diag. 0.40E+00 7.6 0.00000137 -4911.5287525339 -5.66E-06 61 Broy./Diag. 0.40E+00 7.4 0.00000103 -4911.5287461451 6.39E-06 62 Broy./Diag. 0.40E+00 6.8 0.00000093 -4911.5287495716 -3.43E-06 *** SCF run converged in 62 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008272546186 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.40245553322120 Hartree energy: 1781.73079328434960 Exchange-correlation energy: -779.33431119578506 Electronic entropic energy: -0.23734741875356 Fermi energy: 0.08644866640089 Total energy: -4911.52874957162931 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.528755965991877 MD| *************************************************************************** MD| Step number 1254 MD| Time [fs] 2508.000000 MD| Conserved quantity [hartree] -0.491115858869E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 452.836709 588.965651 MD| Energy drift per atom [K] 0.334268159856E+03 0.269250885637E+03 MD| Potential energy [hartree] -0.491152875597E+04 -0.491156197111E+04 MD| Kinetic energy [hartree] 0.370167275562E+00 0.372081198124E+00 MD| Temperature [K] 986.408786 991.508939 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.01853220 -4911.5269371877 -4.91E+03 2 Broy./Diag. 0.40E+00 7.2 0.04854809 -4911.4972132109 2.97E-02 3 Broy./Diag. 0.40E+00 6.9 0.04513423 -4911.5062287957 -9.02E-03 4 Broy./Diag. 0.40E+00 7.5 0.02620274 -4911.5053649585 8.64E-04 5 Broy./Diag. 0.40E+00 7.1 0.01063446 -4911.5381055185 -3.27E-02 6 Broy./Diag. 0.40E+00 6.9 0.00419307 -4911.5187466077 1.94E-02 7 Broy./Diag. 0.40E+00 7.7 0.00376504 -4911.5220549527 -3.31E-03 8 Broy./Diag. 0.40E+00 7.5 0.00237041 -4911.5334511330 -1.14E-02 9 Broy./Diag. 0.40E+00 7.1 0.00088514 -4911.5254189303 8.03E-03 10 Broy./Diag. 0.40E+00 8.0 0.00083788 -4911.5281325854 -2.71E-03 11 Broy./Diag. 0.40E+00 6.8 0.00041177 -4911.5272034151 9.29E-04 12 Broy./Diag. 0.40E+00 7.3 0.00026525 -4911.5271675022 3.59E-05 13 Broy./Diag. 0.40E+00 7.4 0.00020608 -4911.5268152318 3.52E-04 14 Broy./Diag. 0.40E+00 7.5 0.00023037 -4911.5272335249 -4.18E-04 15 Broy./Diag. 0.40E+00 7.3 0.00022681 -4911.5281661776 -9.33E-04 16 Broy./Diag. 0.40E+00 7.3 0.00021208 -4911.5273355822 8.31E-04 17 Broy./Diag. 0.40E+00 7.3 0.00017486 -4911.5276657950 -3.30E-04 18 Broy./Diag. 0.40E+00 8.0 0.00012011 -4911.5277482750 -8.25E-05 19 Broy./Diag. 0.40E+00 7.5 0.00009989 -4911.5279843727 -2.36E-04 20 Broy./Diag. 0.40E+00 7.2 0.00010926 -4911.5278709796 1.13E-04 21 Broy./Diag. 0.40E+00 6.6 0.00008029 -4911.5275934026 2.78E-04 22 Broy./Diag. 0.40E+00 8.1 0.00007357 -4911.5280180898 -4.25E-04 23 Broy./Diag. 0.40E+00 6.9 0.00007287 -4911.5279144295 1.04E-04 24 Broy./Diag. 0.40E+00 6.7 0.00004753 -4911.5279617933 -4.74E-05 25 Broy./Diag. 0.40E+00 7.1 0.00004011 -4911.5279455460 1.62E-05 26 Broy./Diag. 0.40E+00 6.8 0.00004375 -4911.5279869228 -4.14E-05 27 Broy./Diag. 0.40E+00 7.0 0.00004418 -4911.5281310052 -1.44E-04 28 Broy./Diag. 0.40E+00 7.3 0.00003827 -4911.5279234743 2.08E-04 29 Broy./Diag. 0.40E+00 7.5 0.00003676 -4911.5280601695 -1.37E-04 30 Broy./Diag. 0.40E+00 6.6 0.00002982 -4911.5280472450 1.29E-05 31 Broy./Diag. 0.40E+00 6.8 0.00002641 -4911.5280775366 -3.03E-05 32 Broy./Diag. 0.40E+00 7.1 0.00002415 -4911.5281034521 -2.59E-05 33 Broy./Diag. 0.40E+00 7.1 0.00002345 -4911.5280442919 5.92E-05 34 Broy./Diag. 0.40E+00 6.9 0.00002029 -4911.5281492178 -1.05E-04 35 Broy./Diag. 0.40E+00 7.9 0.00001790 -4911.5281013818 4.78E-05 36 Broy./Diag. 0.40E+00 7.2 0.00001518 -4911.5281351371 -3.38E-05 37 Broy./Diag. 0.40E+00 7.5 0.00001324 -4911.5281197149 1.54E-05 38 Broy./Diag. 0.40E+00 7.5 0.00001253 -4911.5281278493 -8.13E-06 39 Broy./Diag. 0.40E+00 6.9 0.00001557 -4911.5281702841 -4.24E-05 40 Broy./Diag. 0.40E+00 6.7 0.00001388 -4911.5281146441 5.56E-05 41 Broy./Diag. 0.40E+00 7.5 0.00001046 -4911.5281640078 -4.94E-05 42 Broy./Diag. 0.40E+00 7.3 0.00000898 -4911.5281473084 1.67E-05 43 Broy./Diag. 0.40E+00 7.2 0.00000818 -4911.5281619185 -1.46E-05 44 Broy./Diag. 0.40E+00 7.2 0.00000585 -4911.5281706506 -8.73E-06 45 Broy./Diag. 0.40E+00 7.1 0.00000544 -4911.5281525895 1.81E-05 46 Broy./Diag. 0.40E+00 7.5 0.00000662 -4911.5281775503 -2.50E-05 47 Broy./Diag. 0.40E+00 6.9 0.00000622 -4911.5281587611 1.88E-05 48 Broy./Diag. 0.40E+00 7.3 0.00000484 -4911.5281792687 -2.05E-05 49 Broy./Diag. 0.40E+00 7.3 0.00000534 -4911.5281743947 4.87E-06 50 Broy./Diag. 0.40E+00 7.3 0.00000446 -4911.5281702273 4.17E-06 51 Broy./Diag. 0.40E+00 6.8 0.00000388 -4911.5281884369 -1.82E-05 52 Broy./Diag. 0.40E+00 7.1 0.00000341 -4911.5281759575 1.25E-05 53 Broy./Diag. 0.40E+00 6.6 0.00000305 -4911.5281869160 -1.10E-05 54 Broy./Diag. 0.40E+00 6.6 0.00000203 -4911.5281790285 7.89E-06 55 Broy./Diag. 0.40E+00 7.0 0.00000239 -4911.5281854497 -6.42E-06 56 Broy./Diag. 0.40E+00 7.3 0.00000212 -4911.5281885250 -3.08E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000197 -4911.5281828830 5.64E-06 58 Broy./Diag. 0.40E+00 7.1 0.00000238 -4911.5281906284 -7.75E-06 59 Broy./Diag. 0.40E+00 6.8 0.00000253 -4911.5281848827 5.75E-06 60 Broy./Diag. 0.40E+00 7.2 0.00000150 -4911.5281933582 -8.48E-06 61 Broy./Diag. 0.40E+00 7.3 0.00000148 -4911.5281897470 3.61E-06 62 Broy./Diag. 0.40E+00 7.5 0.00000116 -4911.5281885110 1.24E-06 63 Broy./Diag. 0.40E+00 6.9 0.00000096 -4911.5281934137 -4.90E-06 *** SCF run converged in 63 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008272363425 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.38245478964927 Hartree energy: 1781.74234413335125 Exchange-correlation energy: -779.32520762893796 Electronic entropic energy: -0.23744490127222 Fermi energy: 0.08641192751731 Total energy: -4911.52819341371833 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.528197021554661 MD| *************************************************************************** MD| Step number 1255 MD| Time [fs] 2510.000000 MD| Conserved quantity [hartree] -0.491116102273E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 460.912798 588.863616 MD| Energy drift per atom [K] 0.329211532928E+03 0.269298663046E+03 MD| Potential energy [hartree] -0.491152819702E+04 -0.491156194420E+04 MD| Kinetic energy [hartree] 0.367174293757E+00 0.372077288240E+00 MD| Temperature [K] 978.433193 991.498521 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.01807069 -4911.5265336999 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.04404621 -4911.5153498473 1.12E-02 3 Broy./Diag. 0.40E+00 6.9 0.04176672 -4911.4929989456 2.24E-02 4 Broy./Diag. 0.40E+00 7.2 0.02549228 -4911.5111487216 -1.81E-02 5 Broy./Diag. 0.40E+00 7.3 0.01012709 -4911.5425340006 -3.14E-02 6 Broy./Diag. 0.40E+00 7.1 0.00388094 -4911.5179965876 2.45E-02 7 Broy./Diag. 0.40E+00 7.3 0.00388475 -4911.5219117761 -3.92E-03 8 Broy./Diag. 0.40E+00 7.1 0.00245649 -4911.5361435839 -1.42E-02 9 Broy./Diag. 0.40E+00 6.7 0.00081692 -4911.5267746307 9.37E-03 10 Broy./Diag. 0.40E+00 7.3 0.00074286 -4911.5275181360 -7.44E-04 11 Broy./Diag. 0.40E+00 7.4 0.00039408 -4911.5270257724 4.92E-04 12 Broy./Diag. 0.40E+00 6.9 0.00024177 -4911.5274379213 -4.12E-04 13 Broy./Diag. 0.40E+00 7.3 0.00017816 -4911.5270443087 3.94E-04 14 Broy./Diag. 0.40E+00 7.7 0.00021833 -4911.5271082597 -6.40E-05 15 Broy./Diag. 0.40E+00 7.3 0.00019147 -4911.5279273919 -8.19E-04 16 Broy./Diag. 0.40E+00 7.1 0.00015842 -4911.5272822560 6.45E-04 17 Broy./Diag. 0.40E+00 6.8 0.00014685 -4911.5274610317 -1.79E-04 18 Broy./Diag. 0.40E+00 7.4 0.00010341 -4911.5273644833 9.65E-05 19 Broy./Diag. 0.40E+00 7.5 0.00007931 -4911.5275771092 -2.13E-04 20 Broy./Diag. 0.40E+00 7.2 0.00009828 -4911.5275889995 -1.19E-05 21 Broy./Diag. 0.40E+00 7.4 0.00007273 -4911.5272884230 3.01E-04 22 Broy./Diag. 0.40E+00 7.5 0.00005859 -4911.5275982990 -3.10E-04 23 Broy./Diag. 0.40E+00 7.5 0.00006473 -4911.5275159910 8.23E-05 24 Broy./Diag. 0.40E+00 7.1 0.00004345 -4911.5275965820 -8.06E-05 25 Broy./Diag. 0.40E+00 7.1 0.00003483 -4911.5275387941 5.78E-05 26 Broy./Diag. 0.40E+00 7.1 0.00004109 -4911.5275359689 2.83E-06 27 Broy./Diag. 0.40E+00 7.1 0.00004081 -4911.5276722560 -1.36E-04 28 Broy./Diag. 0.40E+00 6.6 0.00002956 -4911.5275103481 1.62E-04 29 Broy./Diag. 0.40E+00 7.8 0.00003053 -4911.5276007263 -9.04E-05 30 Broy./Diag. 0.40E+00 7.1 0.00002631 -4911.5275670038 3.37E-05 31 Broy./Diag. 0.40E+00 7.9 0.00002134 -4911.5276095523 -4.25E-05 32 Broy./Diag. 0.40E+00 7.1 0.00002202 -4911.5276300489 -2.05E-05 33 Broy./Diag. 0.40E+00 7.3 0.00002166 -4911.5275661141 6.39E-05 34 Broy./Diag. 0.40E+00 7.2 0.00001597 -4911.5276502997 -8.42E-05 35 Broy./Diag. 0.40E+00 6.7 0.00001498 -4911.5276091480 4.12E-05 36 Broy./Diag. 0.40E+00 6.8 0.00001350 -4911.5276373363 -2.82E-05 37 Broy./Diag. 0.40E+00 8.0 0.00000992 -4911.5276181170 1.92E-05 38 Broy./Diag. 0.40E+00 7.0 0.00001095 -4911.5276191666 -1.05E-06 39 Broy./Diag. 0.40E+00 6.9 0.00001394 -4911.5276555154 -3.63E-05 40 Broy./Diag. 0.40E+00 6.9 0.00001069 -4911.5276072145 4.83E-05 41 Broy./Diag. 0.40E+00 7.0 0.00000862 -4911.5276437105 -3.65E-05 42 Broy./Diag. 0.40E+00 7.3 0.00000834 -4911.5276275537 1.62E-05 43 Broy./Diag. 0.40E+00 7.3 0.00000614 -4911.5276422765 -1.47E-05 44 Broy./Diag. 0.40E+00 7.1 0.00000531 -4911.5276468008 -4.52E-06 45 Broy./Diag. 0.40E+00 7.3 0.00000486 -4911.5276289522 1.78E-05 46 Broy./Diag. 0.40E+00 7.3 0.00000494 -4911.5276482464 -1.93E-05 47 Broy./Diag. 0.40E+00 7.2 0.00000491 -4911.5276340387 1.42E-05 48 Broy./Diag. 0.40E+00 7.1 0.00000436 -4911.5276482272 -1.42E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000382 -4911.5276410066 7.22E-06 50 Broy./Diag. 0.40E+00 6.9 0.00000388 -4911.5276396184 1.39E-06 51 Broy./Diag. 0.40E+00 7.3 0.00000360 -4911.5276545583 -1.49E-05 52 Broy./Diag. 0.40E+00 7.1 0.00000258 -4911.5276419293 1.26E-05 53 Broy./Diag. 0.40E+00 7.7 0.00000229 -4911.5276500693 -8.14E-06 54 Broy./Diag. 0.40E+00 8.0 0.00000178 -4911.5276442677 5.80E-06 55 Broy./Diag. 0.40E+00 7.1 0.00000168 -4911.5276491078 -4.84E-06 56 Broy./Diag. 0.40E+00 7.3 0.00000175 -4911.5276502650 -1.16E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000178 -4911.5276446313 5.63E-06 58 Broy./Diag. 0.40E+00 6.9 0.00000181 -4911.5276516350 -7.00E-06 59 Broy./Diag. 0.40E+00 7.0 0.00000195 -4911.5276468461 4.79E-06 60 Broy./Diag. 0.40E+00 7.5 0.00000132 -4911.5276526303 -5.78E-06 61 Broy./Diag. 0.40E+00 7.3 0.00000105 -4911.5276490981 3.53E-06 62 Broy./Diag. 0.40E+00 6.9 0.00000091 -4911.5276487646 3.34E-07 *** SCF run converged in 62 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008271861167 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.37142591690690 Hartree energy: 1781.74781199683775 Exchange-correlation energy: -779.31903217776630 Electronic entropic energy: -0.23751472587683 Fermi energy: 0.08639683691617 Total energy: -4911.52764876455694 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.527652507425955 MD| *************************************************************************** MD| Step number 1256 MD| Time [fs] 2512.000000 MD| Conserved quantity [hartree] -0.491116613530E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 455.376229 588.757337 MD| Energy drift per atom [K] 0.318590341942E+03 0.269337908013E+03 MD| Potential energy [hartree] -0.491152765251E+04 -0.491156191690E+04 MD| Kinetic energy [hartree] 0.361517206340E+00 0.372068880532E+00 MD| Temperature [K] 963.358384 991.476116 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.6 0.01932857 -4911.5260293936 -4.91E+03 2 Broy./Diag. 0.40E+00 6.8 0.04136835 -4911.5318322161 -5.80E-03 3 Broy./Diag. 0.40E+00 7.0 0.04084227 -4911.4794448819 5.24E-02 4 Broy./Diag. 0.40E+00 6.8 0.02526801 -4911.5104181553 -3.10E-02 5 Broy./Diag. 0.40E+00 7.5 0.01009718 -4911.5540982448 -4.37E-02 6 Broy./Diag. 0.40E+00 7.1 0.00362580 -4911.5108205202 4.33E-02 7 Broy./Diag. 0.40E+00 7.5 0.00277109 -4911.5261355604 -1.53E-02 8 Broy./Diag. 0.40E+00 7.1 0.00183857 -4911.5331031153 -6.97E-03 9 Broy./Diag. 0.40E+00 7.1 0.00100617 -4911.5270613563 6.04E-03 10 Broy./Diag. 0.40E+00 6.9 0.00055736 -4911.5274568788 -3.96E-04 11 Broy./Diag. 0.40E+00 6.9 0.00040882 -4911.5265421097 9.15E-04 12 Broy./Diag. 0.40E+00 7.5 0.00026429 -4911.5274110485 -8.69E-04 13 Broy./Diag. 0.40E+00 7.0 0.00014653 -4911.5267459362 6.65E-04 14 Broy./Diag. 0.40E+00 6.9 0.00013788 -4911.5270550053 -3.09E-04 15 Broy./Diag. 0.40E+00 7.1 0.00019478 -4911.5272407262 -1.86E-04 16 Broy./Diag. 0.40E+00 7.1 0.00014331 -4911.5268933000 3.47E-04 17 Broy./Diag. 0.40E+00 7.1 0.00013884 -4911.5272676273 -3.74E-04 18 Broy./Diag. 0.40E+00 7.2 0.00011104 -4911.5269180377 3.50E-04 19 Broy./Diag. 0.40E+00 7.2 0.00006789 -4911.5271382879 -2.20E-04 20 Broy./Diag. 0.40E+00 7.1 0.00006737 -4911.5270712633 6.70E-05 21 Broy./Diag. 0.40E+00 6.9 0.00006430 -4911.5270579017 1.34E-05 22 Broy./Diag. 0.40E+00 8.1 0.00005971 -4911.5271623319 -1.04E-04 23 Broy./Diag. 0.40E+00 6.9 0.00005460 -4911.5269786628 1.84E-04 24 Broy./Diag. 0.40E+00 10.2 0.00004290 -4911.5271511548 -1.72E-04 25 Broy./Diag. 0.40E+00 7.4 0.00002532 -4911.5270808961 7.03E-05 26 Broy./Diag. 0.40E+00 7.5 0.00003012 -4911.5270963082 -1.54E-05 27 Broy./Diag. 0.40E+00 10.6 0.00003327 -4911.5271074949 -1.12E-05 28 Broy./Diag. 0.40E+00 8.0 0.00003097 -4911.5270533202 5.42E-05 29 Broy./Diag. 0.40E+00 6.9 0.00002666 -4911.5271476631 -9.43E-05 30 Broy./Diag. 0.40E+00 7.3 0.00002802 -4911.5270525417 9.51E-05 31 Broy./Diag. 0.40E+00 7.1 0.00001726 -4911.5270998120 -4.73E-05 32 Broy./Diag. 0.40E+00 8.3 0.00001855 -4911.5270972823 2.53E-06 33 Broy./Diag. 0.40E+00 7.7 0.00001682 -4911.5270925647 4.72E-06 34 Broy./Diag. 0.40E+00 8.5 0.00001704 -4911.5271210071 -2.84E-05 35 Broy./Diag. 0.40E+00 8.0 0.00001213 -4911.5270710735 4.99E-05 36 Broy./Diag. 0.40E+00 7.8 0.00001353 -4911.5271199738 -4.89E-05 37 Broy./Diag. 0.40E+00 10.0 0.00000812 -4911.5270974449 2.25E-05 38 Broy./Diag. 0.40E+00 8.2 0.00001077 -4911.5270985130 -1.07E-06 39 Broy./Diag. 0.40E+00 7.1 0.00001022 -4911.5271034326 -4.92E-06 40 Broy./Diag. 0.40E+00 7.1 0.00001128 -4911.5270869674 1.65E-05 41 Broy./Diag. 0.40E+00 8.0 0.00000723 -4911.5271174784 -3.05E-05 42 Broy./Diag. 0.40E+00 7.3 0.00000835 -4911.5270866381 3.08E-05 43 Broy./Diag. 0.40E+00 9.3 0.00000506 -4911.5271027928 -1.62E-05 44 Broy./Diag. 0.40E+00 7.9 0.00000406 -4911.5271029572 -1.64E-07 45 Broy./Diag. 0.40E+00 7.9 0.00000320 -4911.5270999632 2.99E-06 46 Broy./Diag. 0.40E+00 10.7 0.00000539 -4911.5271048743 -4.91E-06 47 Broy./Diag. 0.40E+00 6.9 0.00000366 -4911.5270907656 1.41E-05 48 Broy./Diag. 0.40E+00 6.9 0.00000441 -4911.5271080061 -1.72E-05 49 Broy./Diag. 0.40E+00 6.9 0.00000344 -4911.5270976771 1.03E-05 50 Broy./Diag. 0.40E+00 7.1 0.00000322 -4911.5270983954 -7.18E-07 51 Broy./Diag. 0.40E+00 6.9 0.00000260 -4911.5271019544 -3.56E-06 52 Broy./Diag. 0.40E+00 7.1 0.00000286 -4911.5270980300 3.92E-06 53 Broy./Diag. 0.40E+00 7.5 0.00000168 -4911.5271052002 -7.17E-06 54 Broy./Diag. 0.40E+00 7.0 0.00000180 -4911.5270970821 8.12E-06 55 Broy./Diag. 0.40E+00 7.8 0.00000157 -4911.5271020513 -4.97E-06 56 Broy./Diag. 0.40E+00 6.9 0.00000114 -4911.5271016764 3.75E-07 57 Broy./Diag. 0.40E+00 7.3 0.00000148 -4911.5270996990 1.98E-06 58 Broy./Diag. 0.40E+00 7.3 0.00000213 -4911.5271020071 -2.31E-06 59 Broy./Diag. 0.40E+00 6.9 0.00000138 -4911.5270969621 5.04E-06 60 Broy./Diag. 0.40E+00 6.9 0.00000129 -4911.5271036107 -6.65E-06 61 Broy./Diag. 0.40E+00 6.9 0.00000095 -4911.5270994921 4.12E-06 *** SCF run converged in 61 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008270318380 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.36439529838754 Hartree energy: 1781.75046357008068 Exchange-correlation energy: -779.31403326015936 Electronic entropic energy: -0.23758529725680 Fermi energy: 0.08639093640285 Total energy: -4911.52709949209293 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.527100311079266 MD| *************************************************************************** MD| Step number 1257 MD| Time [fs] 2514.000000 MD| Conserved quantity [hartree] -0.491117560832E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 467.488696 588.660862 MD| Energy drift per atom [K] 0.298910478776E+03 0.269361434322E+03 MD| Potential energy [hartree] -0.491152710031E+04 -0.491156188920E+04 MD| Kinetic energy [hartree] 0.351491991114E+00 0.372052510691E+00 MD| Temperature [K] 936.643542 991.432494 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02002731 -4911.5254180273 -4.91E+03 2 Broy./Diag. 0.40E+00 6.5 0.03805653 -4911.5318493529 -6.43E-03 3 Broy./Diag. 0.40E+00 7.1 0.05262528 -4911.4897871908 4.21E-02 4 Broy./Diag. 0.40E+00 7.5 0.02919219 -4911.5017461037 -1.20E-02 5 Broy./Diag. 0.40E+00 7.7 0.00945516 -4911.5560086143 -5.43E-02 6 Broy./Diag. 0.40E+00 7.1 0.00341885 -4911.5093719970 4.66E-02 7 Broy./Diag. 0.40E+00 7.5 0.00295298 -4911.5258390107 -1.65E-02 8 Broy./Diag. 0.40E+00 6.9 0.00243589 -4911.5328217636 -6.98E-03 9 Broy./Diag. 0.40E+00 7.5 0.00101364 -4911.5261744399 6.65E-03 10 Broy./Diag. 0.40E+00 7.5 0.00076711 -4911.5275842823 -1.41E-03 11 Broy./Diag. 0.40E+00 7.3 0.00052211 -4911.5261779708 1.41E-03 12 Broy./Diag. 0.40E+00 7.5 0.00024326 -4911.5269676132 -7.90E-04 13 Broy./Diag. 0.40E+00 7.3 0.00013724 -4911.5262413660 7.26E-04 14 Broy./Diag. 0.40E+00 7.1 0.00017110 -4911.5266677606 -4.26E-04 15 Broy./Diag. 0.40E+00 6.9 0.00022990 -4911.5268942814 -2.27E-04 16 Broy./Diag. 0.40E+00 7.2 0.00012793 -4911.5263553115 5.39E-04 17 Broy./Diag. 0.40E+00 7.1 0.00016411 -4911.5268028562 -4.48E-04 18 Broy./Diag. 0.40E+00 6.9 0.00011562 -4911.5265230165 2.80E-04 19 Broy./Diag. 0.40E+00 7.3 0.00006406 -4911.5266770116 -1.54E-04 20 Broy./Diag. 0.40E+00 6.5 0.00006516 -4911.5265402890 1.37E-04 21 Broy./Diag. 0.40E+00 7.5 0.00007605 -4911.5265192268 2.11E-05 22 Broy./Diag. 0.40E+00 7.3 0.00004951 -4911.5266878494 -1.69E-04 23 Broy./Diag. 0.40E+00 7.1 0.00006757 -4911.5264815209 2.06E-04 24 Broy./Diag. 0.40E+00 6.9 0.00004779 -4911.5266113095 -1.30E-04 25 Broy./Diag. 0.40E+00 7.9 0.00002919 -4911.5265631650 4.81E-05 26 Broy./Diag. 0.40E+00 7.0 0.00003333 -4911.5266177424 -5.46E-05 27 Broy./Diag. 0.40E+00 6.7 0.00004284 -4911.5266015611 1.62E-05 28 Broy./Diag. 0.40E+00 6.9 0.00002814 -4911.5265059084 9.57E-05 29 Broy./Diag. 0.40E+00 7.3 0.00003035 -4911.5266131775 -1.07E-04 30 Broy./Diag. 0.40E+00 7.1 0.00002716 -4911.5265461002 6.71E-05 31 Broy./Diag. 0.40E+00 6.9 0.00001532 -4911.5265728410 -2.67E-05 32 Broy./Diag. 0.40E+00 7.3 0.00001708 -4911.5265458190 2.70E-05 33 Broy./Diag. 0.40E+00 7.4 0.00002300 -4911.5265595029 -1.37E-05 34 Broy./Diag. 0.40E+00 7.6 0.00001837 -4911.5266101485 -5.06E-05 35 Broy./Diag. 0.40E+00 7.1 0.00001594 -4911.5265381705 7.20E-05 36 Broy./Diag. 0.40E+00 7.1 0.00001483 -4911.5265752462 -3.71E-05 37 Broy./Diag. 0.40E+00 7.2 0.00000751 -4911.5265620352 1.32E-05 38 Broy./Diag. 0.40E+00 6.9 0.00000850 -4911.5265692155 -7.18E-06 39 Broy./Diag. 0.40E+00 6.9 0.00001235 -4911.5265623523 6.86E-06 40 Broy./Diag. 0.40E+00 7.1 0.00001064 -4911.5265357584 2.66E-05 41 Broy./Diag. 0.40E+00 7.5 0.00000856 -4911.5265739699 -3.82E-05 42 Broy./Diag. 0.40E+00 7.3 0.00000927 -4911.5265518548 2.21E-05 43 Broy./Diag. 0.40E+00 7.0 0.00000512 -4911.5265605677 -8.71E-06 44 Broy./Diag. 0.40E+00 7.1 0.00000425 -4911.5265548343 5.73E-06 45 Broy./Diag. 0.40E+00 6.9 0.00000503 -4911.5265575757 -2.74E-06 46 Broy./Diag. 0.40E+00 6.9 0.00000543 -4911.5265657320 -8.16E-06 47 Broy./Diag. 0.40E+00 6.9 0.00000415 -4911.5265464038 1.93E-05 48 Broy./Diag. 0.40E+00 6.6 0.00000425 -4911.5265583376 -1.19E-05 49 Broy./Diag. 0.40E+00 7.5 0.00000295 -4911.5265531171 5.22E-06 50 Broy./Diag. 0.40E+00 7.5 0.00000289 -4911.5265562229 -3.11E-06 51 Broy./Diag. 0.40E+00 7.1 0.00000314 -4911.5265545263 1.70E-06 52 Broy./Diag. 0.40E+00 7.5 0.00000338 -4911.5265487070 5.82E-06 53 Broy./Diag. 0.40E+00 7.1 0.00000250 -4911.5265600474 -1.13E-05 54 Broy./Diag. 0.40E+00 7.3 0.00000230 -4911.5265518828 8.16E-06 55 Broy./Diag. 0.40E+00 7.1 0.00000151 -4911.5265546242 -2.74E-06 56 Broy./Diag. 0.40E+00 6.7 0.00000121 -4911.5265530130 1.61E-06 57 Broy./Diag. 0.40E+00 7.7 0.00000141 -4911.5265529049 1.08E-07 58 Broy./Diag. 0.40E+00 7.3 0.00000205 -4911.5265553490 -2.44E-06 59 Broy./Diag. 0.40E+00 7.5 0.00000157 -4911.5265486302 6.72E-06 60 Broy./Diag. 0.40E+00 7.3 0.00000150 -4911.5265541667 -5.54E-06 61 Broy./Diag. 0.40E+00 6.7 0.00000104 -4911.5265516645 2.50E-06 62 Broy./Diag. 0.40E+00 7.1 0.00000081 -4911.5265526332 -9.69E-07 *** SCF run converged in 62 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008267578872 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.36290757039296 Hartree energy: 1781.74975856404149 Exchange-correlation energy: -779.31115113796977 Electronic entropic energy: -0.23772780058420 Fermi energy: 0.08639081391929 Total energy: -4911.52655263319048 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.526550576989393 MD| *************************************************************************** MD| Step number 1258 MD| Time [fs] 2516.000000 MD| Conserved quantity [hartree] -0.491117746365E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 452.882159 588.552930 MD| Energy drift per atom [K] 0.295056100794E+03 0.269381859335E+03 MD| Potential energy [hartree] -0.491152655058E+04 -0.491156186111E+04 MD| Kinetic energy [hartree] 0.349086929317E+00 0.372034255062E+00 MD| Temperature [K] 930.234618 991.383847 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.01772291 -4911.5247522417 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.03515789 -4911.5565308506 -3.18E-02 3 Broy./Diag. 0.40E+00 6.7 0.04921781 -4911.4285450267 1.28E-01 4 Broy./Diag. 0.40E+00 7.1 0.02920120 -4911.5257489817 -9.72E-02 5 Broy./Diag. 0.40E+00 7.6 0.01057065 -4911.5581485558 -3.24E-02 6 Broy./Diag. 0.40E+00 7.3 0.00421641 -4911.5103741951 4.78E-02 7 Broy./Diag. 0.40E+00 6.9 0.00420923 -4911.5191171675 -8.74E-03 8 Broy./Diag. 0.40E+00 7.1 0.00260229 -4911.5347213781 -1.56E-02 9 Broy./Diag. 0.40E+00 6.8 0.00094853 -4911.5257329265 8.99E-03 10 Broy./Diag. 0.40E+00 7.1 0.00118037 -4911.5259107218 -1.78E-04 11 Broy./Diag. 0.40E+00 7.2 0.00072020 -4911.5252998363 6.11E-04 12 Broy./Diag. 0.40E+00 7.3 0.00026533 -4911.5262812785 -9.81E-04 13 Broy./Diag. 0.40E+00 7.8 0.00023925 -4911.5255891477 6.92E-04 14 Broy./Diag. 0.40E+00 6.9 0.00024279 -4911.5254596156 1.30E-04 15 Broy./Diag. 0.40E+00 7.2 0.00017550 -4911.5262012374 -7.42E-04 16 Broy./Diag. 0.40E+00 7.1 0.00019464 -4911.5256945100 5.07E-04 17 Broy./Diag. 0.40E+00 7.1 0.00017931 -4911.5260193788 -3.25E-04 18 Broy./Diag. 0.40E+00 7.1 0.00010759 -4911.5257800227 2.39E-04 19 Broy./Diag. 0.40E+00 6.9 0.00008653 -4911.5258963138 -1.16E-04 20 Broy./Diag. 0.40E+00 7.3 0.00011965 -4911.5259478497 -5.15E-05 21 Broy./Diag. 0.40E+00 7.5 0.00008825 -4911.5256455463 3.02E-04 22 Broy./Diag. 0.40E+00 7.5 0.00007187 -4911.5259604911 -3.15E-04 23 Broy./Diag. 0.40E+00 7.1 0.00008644 -4911.5257577914 2.03E-04 24 Broy./Diag. 0.40E+00 7.4 0.00005249 -4911.5258872092 -1.29E-04 25 Broy./Diag. 0.40E+00 7.6 0.00003914 -4911.5258714279 1.58E-05 26 Broy./Diag. 0.40E+00 7.1 0.00004970 -4911.5258407898 3.06E-05 27 Broy./Diag. 0.40E+00 7.5 0.00004682 -4911.5259372011 -9.64E-05 28 Broy./Diag. 0.40E+00 7.3 0.00003452 -4911.5257833035 1.54E-04 29 Broy./Diag. 0.40E+00 7.3 0.00003726 -4911.5259133998 -1.30E-04 30 Broy./Diag. 0.40E+00 8.2 0.00002784 -4911.5258487801 6.46E-05 31 Broy./Diag. 0.40E+00 7.3 0.00002178 -4911.5258530619 -4.28E-06 32 Broy./Diag. 0.40E+00 6.7 0.00002400 -4911.5258802562 -2.72E-05 33 Broy./Diag. 0.40E+00 7.3 0.00002540 -4911.5258423470 3.79E-05 34 Broy./Diag. 0.40E+00 7.0 0.00002089 -4911.5259222411 -7.99E-05 35 Broy./Diag. 0.40E+00 7.3 0.00002055 -4911.5258379230 8.43E-05 36 Broy./Diag. 0.40E+00 7.1 0.00001608 -4911.5258820802 -4.42E-05 37 Broy./Diag. 0.40E+00 7.1 0.00001164 -4911.5258837414 -1.66E-06 38 Broy./Diag. 0.40E+00 7.3 0.00001155 -4911.5258674022 1.63E-05 39 Broy./Diag. 0.40E+00 6.9 0.00001465 -4911.5258843149 -1.69E-05 40 Broy./Diag. 0.40E+00 7.1 0.00001196 -4911.5258398420 4.45E-05 41 Broy./Diag. 0.40E+00 7.1 0.00001047 -4911.5258924550 -5.26E-05 42 Broy./Diag. 0.40E+00 7.3 0.00000968 -4911.5258655731 2.69E-05 43 Broy./Diag. 0.40E+00 6.8 0.00000752 -4911.5258654594 1.14E-07 44 Broy./Diag. 0.40E+00 7.3 0.00000661 -4911.5258778747 -1.24E-05 45 Broy./Diag. 0.40E+00 7.1 0.00000660 -4911.5258670916 1.08E-05 46 Broy./Diag. 0.40E+00 7.1 0.00000610 -4911.5258841444 -1.71E-05 47 Broy./Diag. 0.40E+00 7.1 0.00000573 -4911.5258583268 2.58E-05 48 Broy./Diag. 0.40E+00 7.3 0.00000460 -4911.5258753685 -1.70E-05 49 Broy./Diag. 0.40E+00 7.5 0.00000386 -4911.5258738977 1.47E-06 50 Broy./Diag. 0.40E+00 7.1 0.00000407 -4911.5258674471 6.45E-06 51 Broy./Diag. 0.40E+00 7.3 0.00000434 -4911.5258752300 -7.78E-06 52 Broy./Diag. 0.40E+00 7.3 0.00000352 -4911.5258644736 1.08E-05 53 Broy./Diag. 0.40E+00 7.3 0.00000355 -4911.5258793250 -1.49E-05 54 Broy./Diag. 0.40E+00 6.7 0.00000272 -4911.5258682432 1.11E-05 55 Broy./Diag. 0.40E+00 7.1 0.00000214 -4911.5258701870 -1.94E-06 56 Broy./Diag. 0.40E+00 7.1 0.00000207 -4911.5258739724 -3.79E-06 57 Broy./Diag. 0.40E+00 7.3 0.00000201 -4911.5258693228 4.65E-06 58 Broy./Diag. 0.40E+00 6.5 0.00000196 -4911.5258737655 -4.44E-06 59 Broy./Diag. 0.40E+00 7.1 0.00000234 -4911.5258660262 7.74E-06 60 Broy./Diag. 0.40E+00 7.3 0.00000172 -4911.5258740274 -8.00E-06 61 Broy./Diag. 0.40E+00 7.1 0.00000140 -4911.5258715099 2.52E-06 62 Broy./Diag. 0.40E+00 7.3 0.00000133 -4911.5258690602 2.45E-06 63 Broy./Diag. 0.40E+00 7.3 0.00000126 -4911.5258724655 -3.41E-06 64 Broy./Diag. 0.40E+00 7.1 0.00000088 -4911.5258694047 3.06E-06 *** SCF run converged in 64 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008264628718 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.36455635153197 Hartree energy: 1781.74727470515654 Exchange-correlation energy: -779.30945070633220 Electronic entropic energy: -0.23790991370846 Fermi energy: 0.08639219466528 Total energy: -4911.52586940470337 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.525869946759485 MD| *************************************************************************** MD| Step number 1259 MD| Time [fs] 2518.000000 MD| Conserved quantity [hartree] -0.491116725776E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 468.196631 588.457333 MD| Energy drift per atom [K] 0.316258467453E+03 0.269419092543E+03 MD| Potential energy [hartree] -0.491152586995E+04 -0.491156183252E+04 MD| Kinetic energy [hartree] 0.358612184055E+00 0.372023594164E+00 MD| Temperature [K] 955.617183 991.355438 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.01266038 -4911.5244503618 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.03247085 -4911.5611885210 -3.67E-02 3 Broy./Diag. 0.40E+00 7.4 0.03967428 -4911.4271078425 1.34E-01 4 Broy./Diag. 0.40E+00 6.7 0.02621334 -4911.5340572212 -1.07E-01 5 Broy./Diag. 0.40E+00 7.3 0.01043866 -4911.5570230086 -2.30E-02 6 Broy./Diag. 0.40E+00 7.1 0.00401096 -4911.5083500699 4.87E-02 7 Broy./Diag. 0.40E+00 7.3 0.00412453 -4911.5180327967 -9.68E-03 8 Broy./Diag. 0.40E+00 7.7 0.00267252 -4911.5361265307 -1.81E-02 9 Broy./Diag. 0.40E+00 7.1 0.00090263 -4911.5259107096 1.02E-02 10 Broy./Diag. 0.40E+00 6.9 0.00114995 -4911.5250182685 8.92E-04 11 Broy./Diag. 0.40E+00 6.7 0.00074250 -4911.5249754205 4.28E-05 12 Broy./Diag. 0.40E+00 6.6 0.00029385 -4911.5262721252 -1.30E-03 13 Broy./Diag. 0.40E+00 7.5 0.00028055 -4911.5252637334 1.01E-03 14 Broy./Diag. 0.40E+00 7.1 0.00027991 -4911.5248505935 4.13E-04 15 Broy./Diag. 0.40E+00 7.0 0.00018839 -4911.5260035260 -1.15E-03 16 Broy./Diag. 0.40E+00 7.1 0.00022051 -4911.5255957654 4.08E-04 17 Broy./Diag. 0.40E+00 7.4 0.00020811 -4911.5257517688 -1.56E-04 18 Broy./Diag. 0.40E+00 6.7 0.00012408 -4911.5253786920 3.73E-04 19 Broy./Diag. 0.40E+00 6.8 0.00009926 -4911.5256282409 -2.50E-04 20 Broy./Diag. 0.40E+00 7.3 0.00014650 -4911.5257474127 -1.19E-04 21 Broy./Diag. 0.40E+00 7.1 0.00010484 -4911.5252333658 5.14E-04 22 Broy./Diag. 0.40E+00 7.3 0.00008008 -4911.5256030115 -3.70E-04 23 Broy./Diag. 0.40E+00 7.8 0.00010585 -4911.5254490420 1.54E-04 24 Broy./Diag. 0.40E+00 7.1 0.00006843 -4911.5256668724 -2.18E-04 25 Broy./Diag. 0.40E+00 6.5 0.00004579 -4911.5255734977 9.34E-05 26 Broy./Diag. 0.40E+00 7.3 0.00005572 -4911.5254893508 8.41E-05 27 Broy./Diag. 0.40E+00 6.9 0.00005052 -4911.5256568187 -1.67E-04 28 Broy./Diag. 0.40E+00 6.9 0.00003544 -4911.5255009342 1.56E-04 29 Broy./Diag. 0.40E+00 7.1 0.00004128 -4911.5256086960 -1.08E-04 30 Broy./Diag. 0.40E+00 6.9 0.00003324 -4911.5255065143 1.02E-04 31 Broy./Diag. 0.40E+00 7.3 0.00002723 -4911.5255501644 -4.37E-05 32 Broy./Diag. 0.40E+00 8.0 0.00003144 -4911.5256152415 -6.51E-05 33 Broy./Diag. 0.40E+00 7.3 0.00003124 -4911.5255218207 9.34E-05 34 Broy./Diag. 0.40E+00 7.5 0.00002348 -4911.5256096211 -8.78E-05 35 Broy./Diag. 0.40E+00 7.5 0.00002395 -4911.5255274699 8.22E-05 36 Broy./Diag. 0.40E+00 7.1 0.00001919 -4911.5255983516 -7.09E-05 37 Broy./Diag. 0.40E+00 7.1 0.00001395 -4911.5255772509 2.11E-05 38 Broy./Diag. 0.40E+00 7.1 0.00001321 -4911.5255408747 3.64E-05 39 Broy./Diag. 0.40E+00 6.9 0.00001769 -4911.5255826160 -4.17E-05 40 Broy./Diag. 0.40E+00 7.1 0.00001470 -4911.5255362955 4.63E-05 41 Broy./Diag. 0.40E+00 7.1 0.00001312 -4911.5255917138 -5.54E-05 42 Broy./Diag. 0.40E+00 7.3 0.00001251 -4911.5255449453 4.68E-05 43 Broy./Diag. 0.40E+00 7.5 0.00000996 -4911.5255586252 -1.37E-05 44 Broy./Diag. 0.40E+00 7.7 0.00000806 -4911.5255852244 -2.66E-05 45 Broy./Diag. 0.40E+00 8.2 0.00000727 -4911.5255566249 2.86E-05 46 Broy./Diag. 0.40E+00 7.2 0.00000653 -4911.5255735402 -1.69E-05 47 Broy./Diag. 0.40E+00 7.3 0.00000635 -4911.5255501542 2.34E-05 48 Broy./Diag. 0.40E+00 7.9 0.00000572 -4911.5255749589 -2.48E-05 49 Broy./Diag. 0.40E+00 6.9 0.00000515 -4911.5255660328 8.93E-06 50 Broy./Diag. 0.40E+00 7.1 0.00000532 -4911.5255531184 1.29E-05 51 Broy./Diag. 0.40E+00 7.1 0.00000547 -4911.5255726071 -1.95E-05 52 Broy./Diag. 0.40E+00 7.3 0.00000437 -4911.5255593091 1.33E-05 53 Broy./Diag. 0.40E+00 7.5 0.00000415 -4911.5255742989 -1.50E-05 54 Broy./Diag. 0.40E+00 7.1 0.00000329 -4911.5255573426 1.70E-05 55 Broy./Diag. 0.40E+00 7.5 0.00000262 -4911.5255634475 -6.10E-06 56 Broy./Diag. 0.40E+00 7.1 0.00000264 -4911.5255695395 -6.09E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000244 -4911.5255597050 9.83E-06 58 Broy./Diag. 0.40E+00 7.1 0.00000243 -4911.5255656086 -5.90E-06 59 Broy./Diag. 0.40E+00 6.7 0.00000295 -4911.5255577586 7.85E-06 60 Broy./Diag. 0.40E+00 7.1 0.00000230 -4911.5255698858 -1.21E-05 61 Broy./Diag. 0.40E+00 7.1 0.00000184 -4911.5255639253 5.96E-06 62 Broy./Diag. 0.40E+00 7.1 0.00000172 -4911.5255598854 4.04E-06 63 Broy./Diag. 0.40E+00 6.9 0.00000150 -4911.5255663664 -6.48E-06 64 Broy./Diag. 0.40E+00 7.1 0.00000103 -4911.5255622963 4.07E-06 65 Broy./Diag. 0.40E+00 7.5 0.00000126 -4911.5255653918 -3.10E-06 66 Broy./Diag. 0.40E+00 7.3 0.00000121 -4911.5255602895 5.10E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000106 -4911.5255636486 -3.36E-06 68 Broy./Diag. 0.40E+00 7.1 0.00000104 -4911.5255653804 -1.73E-06 69 Broy./Diag. 0.40E+00 7.3 0.00000104 -4911.5255613000 4.08E-06 70 Broy./Diag. 0.40E+00 7.1 0.00000080 -4911.5255642139 -2.91E-06 *** SCF run converged in 70 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008261581491 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.36645514531938 Hartree energy: 1781.74451624060339 Exchange-correlation energy: -779.30811222187594 Electronic entropic energy: -0.23808346458334 Fermi energy: 0.08639836634233 Total energy: -4911.52556421392728 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.525562303072547 MD| *************************************************************************** MD| Step number 1260 MD| Time [fs] 2520.000000 MD| Conserved quantity [hartree] -0.491116658469E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 511.634359 588.396362 MD| Energy drift per atom [K] 0.317656749832E+03 0.269457376398E+03 MD| Potential energy [hartree] -0.491152556230E+04 -0.491156180373E+04 MD| Kinetic energy [hartree] 0.358977611886E+00 0.372013240210E+00 MD| Temperature [K] 956.590962 991.327848 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.01205073 -4911.5243867798 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.01885497 -4911.5599467448 -3.56E-02 3 Broy./Diag. 0.40E+00 7.3 0.03085169 -4911.4475812460 1.12E-01 4 Broy./Diag. 0.40E+00 7.1 0.02263157 -4911.5316913119 -8.41E-02 5 Broy./Diag. 0.40E+00 7.1 0.01060056 -4911.5586990858 -2.70E-02 6 Broy./Diag. 0.40E+00 7.2 0.00413583 -4911.5008006650 5.79E-02 7 Broy./Diag. 0.40E+00 7.3 0.00317881 -4911.5261986073 -2.54E-02 8 Broy./Diag. 0.40E+00 7.9 0.00214540 -4911.5281930842 -1.99E-03 9 Broy./Diag. 0.40E+00 7.9 0.00069781 -4911.5275485222 6.45E-04 10 Broy./Diag. 0.40E+00 9.7 0.00046223 -4911.5228442288 4.70E-03 11 Broy./Diag. 0.40E+00 7.0 0.00041847 -4911.5255052594 -2.66E-03 12 Broy./Diag. 0.40E+00 10.1 0.00028263 -4911.5265215685 -1.02E-03 13 Broy./Diag. 0.40E+00 8.7 0.00016214 -4911.5247732282 1.75E-03 14 Broy./Diag. 0.40E+00 7.3 0.00017697 -4911.5257357384 -9.63E-04 15 Broy./Diag. 0.40E+00 6.9 0.00018232 -4911.5258302857 -9.45E-05 16 Broy./Diag. 0.40E+00 7.1 0.00010237 -4911.5259012482 -7.10E-05 17 Broy./Diag. 0.40E+00 7.5 0.00012680 -4911.5252161077 6.85E-04 18 Broy./Diag. 0.40E+00 7.6 0.00011809 -4911.5252849134 -6.88E-05 19 Broy./Diag. 0.40E+00 7.1 0.00007009 -4911.5259098344 -6.25E-04 20 Broy./Diag. 0.40E+00 9.2 0.00005443 -4911.5254664488 4.43E-04 21 Broy./Diag. 0.40E+00 8.4 0.00006901 -4911.5254873194 -2.09E-05 22 Broy./Diag. 0.40E+00 7.8 0.00004751 -4911.5254720659 1.53E-05 23 Broy./Diag. 0.40E+00 9.7 0.00003736 -4911.5257148092 -2.43E-04 24 Broy./Diag. 0.40E+00 8.8 0.00003965 -4911.5256088691 1.06E-04 25 Broy./Diag. 0.40E+00 6.9 0.00002469 -4911.5254124477 1.96E-04 26 Broy./Diag. 0.40E+00 7.3 0.00001954 -4911.5255883608 -1.76E-04 27 Broy./Diag. 0.40E+00 8.0 0.00002700 -4911.5255670276 2.13E-05 28 Broy./Diag. 0.40E+00 7.1 0.00002154 -4911.5255697068 -2.68E-06 29 Broy./Diag. 0.40E+00 9.7 0.00001740 -4911.5254819553 8.78E-05 30 Broy./Diag. 0.40E+00 7.2 0.00002240 -4911.5255437214 -6.18E-05 31 Broy./Diag. 0.40E+00 9.2 0.00001468 -4911.5256373398 -9.36E-05 32 Broy./Diag. 0.40E+00 9.4 0.00001122 -4911.5255225315 1.15E-04 33 Broy./Diag. 0.40E+00 7.3 0.00001283 -4911.5255387223 -1.62E-05 34 Broy./Diag. 0.40E+00 6.7 0.00001071 -4911.5255394368 -7.14E-07 35 Broy./Diag. 0.40E+00 7.3 0.00000719 -4911.5255780767 -3.86E-05 36 Broy./Diag. 0.40E+00 6.9 0.00000987 -4911.5255438527 3.42E-05 37 Broy./Diag. 0.40E+00 7.1 0.00000717 -4911.5255089186 3.49E-05 38 Broy./Diag. 0.40E+00 6.9 0.00000577 -4911.5255632056 -5.43E-05 39 Broy./Diag. 0.40E+00 7.5 0.00000649 -4911.5255517064 1.15E-05 40 Broy./Diag. 0.40E+00 7.7 0.00000582 -4911.5255463587 5.35E-06 41 Broy./Diag. 0.40E+00 7.3 0.00000431 -4911.5255256830 2.07E-05 42 Broy./Diag. 0.40E+00 7.1 0.00000546 -4911.5255476033 -2.19E-05 43 Broy./Diag. 0.40E+00 7.2 0.00000392 -4911.5255605356 -1.29E-05 44 Broy./Diag. 0.40E+00 6.9 0.00000242 -4911.5255313368 2.92E-05 45 Broy./Diag. 0.40E+00 7.1 0.00000288 -4911.5255387823 -7.45E-06 46 Broy./Diag. 0.40E+00 6.9 0.00000257 -4911.5255408067 -2.02E-06 47 Broy./Diag. 0.40E+00 7.3 0.00000182 -4911.5255496098 -8.80E-06 48 Broy./Diag. 0.40E+00 6.9 0.00000263 -4911.5255375827 1.20E-05 49 Broy./Diag. 0.40E+00 7.3 0.00000237 -4911.5255332535 4.33E-06 50 Broy./Diag. 0.40E+00 6.9 0.00000127 -4911.5255496410 -1.64E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000166 -4911.5255421882 7.45E-06 52 Broy./Diag. 0.40E+00 7.3 0.00000141 -4911.5255410223 1.17E-06 53 Broy./Diag. 0.40E+00 6.9 0.00000099 -4911.5255357847 5.24E-06 *** SCF run converged in 53 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008257944791 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.37207533957417 Hartree energy: 1781.73935876524024 Exchange-correlation energy: -779.30839886035074 Electronic entropic energy: -0.23823112449818 Fermi energy: 0.08641397095197 Total energy: -4911.52553578470724 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.525538714859067 MD| *************************************************************************** MD| Step number 1261 MD| Time [fs] 2522.000000 MD| Conserved quantity [hartree] -0.491115437216E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 411.753761 588.256281 MD| Energy drift per atom [K] 0.343027856730E+03 0.269515719364E+03 MD| Potential energy [hartree] -0.491152553871E+04 -0.491156177497E+04 MD| Kinetic energy [hartree] 0.371166556484E+00 0.372012568771E+00 MD| Temperature [K] 989.071634 991.326058 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.01337521 -4911.5245476688 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.02370611 -4911.5726413499 -4.81E-02 3 Broy./Diag. 0.40E+00 8.0 0.02339067 -4911.4271634511 1.45E-01 4 Broy./Diag. 0.40E+00 7.1 0.01370000 -4911.5439334998 -1.17E-01 5 Broy./Diag. 0.40E+00 7.1 0.00823882 -4911.5555724845 -1.16E-02 6 Broy./Diag. 0.40E+00 7.1 0.00503710 -4911.5008278828 5.47E-02 7 Broy./Diag. 0.40E+00 7.3 0.00347067 -4911.5271734895 -2.63E-02 8 Broy./Diag. 0.40E+00 7.5 0.00221867 -4911.5269248536 2.49E-04 9 Broy./Diag. 0.40E+00 7.1 0.00121323 -4911.5293400568 -2.42E-03 10 Broy./Diag. 0.40E+00 7.1 0.00088487 -4911.5240720635 5.27E-03 11 Broy./Diag. 0.40E+00 7.0 0.00054441 -4911.5241773734 -1.05E-04 12 Broy./Diag. 0.40E+00 6.9 0.00036060 -4911.5272179412 -3.04E-03 13 Broy./Diag. 0.40E+00 6.7 0.00026668 -4911.5254080950 1.81E-03 14 Broy./Diag. 0.40E+00 7.1 0.00020918 -4911.5258120128 -4.04E-04 15 Broy./Diag. 0.40E+00 7.3 0.00019084 -4911.5257303522 8.17E-05 16 Broy./Diag. 0.40E+00 6.9 0.00020279 -4911.5261556757 -4.25E-04 17 Broy./Diag. 0.40E+00 7.3 0.00013367 -4911.5261556707 5.02E-09 18 Broy./Diag. 0.40E+00 7.3 0.00014161 -4911.5252609982 8.95E-04 19 Broy./Diag. 0.40E+00 7.1 0.00010830 -4911.5258400143 -5.79E-04 20 Broy./Diag. 0.40E+00 7.3 0.00009421 -4911.5257635595 7.65E-05 21 Broy./Diag. 0.40E+00 7.5 0.00007841 -4911.5258830554 -1.19E-04 22 Broy./Diag. 0.40E+00 7.7 0.00007902 -4911.5256933864 1.90E-04 23 Broy./Diag. 0.40E+00 6.9 0.00005879 -4911.5256118273 8.16E-05 24 Broy./Diag. 0.40E+00 7.1 0.00006454 -4911.5260152652 -4.03E-04 25 Broy./Diag. 0.40E+00 7.2 0.00004972 -4911.5257272856 2.88E-04 26 Broy./Diag. 0.40E+00 7.1 0.00005028 -4911.5257160077 1.13E-05 27 Broy./Diag. 0.40E+00 7.7 0.00004676 -4911.5256383556 7.77E-05 28 Broy./Diag. 0.40E+00 7.1 0.00004854 -4911.5257681162 -1.30E-04 29 Broy./Diag. 0.40E+00 6.9 0.00003332 -4911.5258326971 -6.46E-05 30 Broy./Diag. 0.40E+00 7.3 0.00003088 -4911.5255945538 2.38E-04 31 Broy./Diag. 0.40E+00 7.3 0.00002597 -4911.5257374546 -1.43E-04 32 Broy./Diag. 0.40E+00 7.2 0.00002161 -4911.5257451925 -7.74E-06 33 Broy./Diag. 0.40E+00 6.9 0.00002188 -4911.5257608223 -1.56E-05 34 Broy./Diag. 0.40E+00 7.3 0.00002868 -4911.5256804672 8.04E-05 35 Broy./Diag. 0.40E+00 7.2 0.00002141 -4911.5256414944 3.90E-05 36 Broy./Diag. 0.40E+00 7.3 0.00002097 -4911.5257820568 -1.41E-04 37 Broy./Diag. 0.40E+00 6.9 0.00001720 -4911.5256858378 9.62E-05 38 Broy./Diag. 0.40E+00 6.9 0.00001187 -4911.5256844967 1.34E-06 39 Broy./Diag. 0.40E+00 6.9 0.00001148 -4911.5256734340 1.11E-05 40 Broy./Diag. 0.40E+00 6.9 0.00001430 -4911.5257160405 -4.26E-05 41 Broy./Diag. 0.40E+00 7.3 0.00001022 -4911.5257282207 -1.22E-05 42 Broy./Diag. 0.40E+00 7.1 0.00000990 -4911.5256613483 6.69E-05 43 Broy./Diag. 0.40E+00 7.1 0.00001073 -4911.5257093956 -4.80E-05 44 Broy./Diag. 0.40E+00 7.9 0.00000760 -4911.5257052928 4.10E-06 45 Broy./Diag. 0.40E+00 7.2 0.00000695 -4911.5257068204 -1.53E-06 46 Broy./Diag. 0.40E+00 6.9 0.00000915 -4911.5256800480 2.68E-05 47 Broy./Diag. 0.40E+00 7.1 0.00000651 -4911.5256740147 6.03E-06 48 Broy./Diag. 0.40E+00 7.1 0.00000524 -4911.5257126911 -3.87E-05 49 Broy./Diag. 0.40E+00 6.8 0.00000508 -4911.5256853863 2.73E-05 50 Broy./Diag. 0.40E+00 7.0 0.00000419 -4911.5256885416 -3.16E-06 51 Broy./Diag. 0.40E+00 6.9 0.00000391 -4911.5256853278 3.21E-06 52 Broy./Diag. 0.40E+00 7.3 0.00000525 -4911.5256975085 -1.22E-05 53 Broy./Diag. 0.40E+00 7.1 0.00000437 -4911.5256977783 -2.70E-07 54 Broy./Diag. 0.40E+00 7.1 0.00000320 -4911.5256739602 2.38E-05 55 Broy./Diag. 0.40E+00 6.9 0.00000351 -4911.5256918925 -1.79E-05 56 Broy./Diag. 0.40E+00 7.0 0.00000251 -4911.5256881147 3.78E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000198 -4911.5256899049 -1.79E-06 58 Broy./Diag. 0.40E+00 7.1 0.00000262 -4911.5256831895 6.72E-06 59 Broy./Diag. 0.40E+00 7.1 0.00000243 -4911.5256832989 -1.09E-07 60 Broy./Diag. 0.40E+00 7.8 0.00000174 -4911.5256946271 -1.13E-05 61 Broy./Diag. 0.40E+00 7.5 0.00000201 -4911.5256832946 1.13E-05 62 Broy./Diag. 0.40E+00 7.7 0.00000174 -4911.5256860319 -2.74E-06 63 Broy./Diag. 0.40E+00 7.4 0.00000144 -4911.5256840173 2.01E-06 64 Broy./Diag. 0.40E+00 6.9 0.00000165 -4911.5256879173 -3.90E-06 65 Broy./Diag. 0.40E+00 7.1 0.00000146 -4911.5256873447 5.73E-07 66 Broy./Diag. 0.40E+00 7.1 0.00000089 -4911.5256811278 6.22E-06 *** SCF run converged in 66 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008253942322 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.38187257289655 Hartree energy: 1781.73164736377635 Exchange-correlation energy: -779.31049294910940 Electronic entropic energy: -0.23836818197302 Fermi energy: 0.08643663673887 Total energy: -4911.52568112776044 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.525682883010631 MD| *************************************************************************** MD| Step number 1262 MD| Time [fs] 2524.000000 MD| Conserved quantity [hartree] -0.491114669679E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 481.668505 588.171822 MD| Energy drift per atom [K] 0.358973158395E+03 0.269586604815E+03 MD| Potential energy [hartree] -0.491152568288E+04 -0.491156174638E+04 MD| Kinetic energy [hartree] 0.378986090182E+00 0.372018094541E+00 MD| Temperature [K] 1009.908854 991.340783 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 5.8 0.01247769 -4911.5246395353 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.01833994 -4911.5807935755 -5.62E-02 3 Broy./Diag. 0.40E+00 7.7 0.01996310 -4911.4178097224 1.63E-01 4 Broy./Diag. 0.40E+00 7.4 0.01240671 -4911.5769673614 -1.59E-01 5 Broy./Diag. 0.40E+00 7.6 0.00746945 -4911.5301608569 4.68E-02 6 Broy./Diag. 0.40E+00 6.9 0.00400682 -4911.5096907848 2.05E-02 7 Broy./Diag. 0.40E+00 6.6 0.00274073 -4911.5275202313 -1.78E-02 8 Broy./Diag. 0.40E+00 7.2 0.00193152 -4911.5275193087 9.23E-07 9 Broy./Diag. 0.40E+00 7.3 0.00069944 -4911.5291929960 -1.67E-03 10 Broy./Diag. 0.40E+00 7.3 0.00047783 -4911.5225879028 6.61E-03 11 Broy./Diag. 0.40E+00 7.1 0.00024589 -4911.5269166135 -4.33E-03 12 Broy./Diag. 0.40E+00 6.8 0.00025043 -4911.5267023347 2.14E-04 13 Broy./Diag. 0.40E+00 7.3 0.00017504 -4911.5256846160 1.02E-03 14 Broy./Diag. 0.40E+00 7.7 0.00018578 -4911.5261031880 -4.19E-04 15 Broy./Diag. 0.40E+00 6.9 0.00015128 -4911.5260667982 3.64E-05 16 Broy./Diag. 0.40E+00 7.1 0.00010929 -4911.5267219660 -6.55E-04 17 Broy./Diag. 0.40E+00 7.3 0.00007284 -4911.5255322120 1.19E-03 18 Broy./Diag. 0.40E+00 7.3 0.00009160 -4911.5258244720 -2.92E-04 19 Broy./Diag. 0.40E+00 7.5 0.00007477 -4911.5260879228 -2.63E-04 20 Broy./Diag. 0.40E+00 7.3 0.00006238 -4911.5258982105 1.90E-04 21 Broy./Diag. 0.40E+00 7.1 0.00004817 -4911.5258685629 2.96E-05 22 Broy./Diag. 0.40E+00 7.2 0.00004244 -4911.5256690177 2.00E-04 23 Broy./Diag. 0.40E+00 7.1 0.00004058 -4911.5261402582 -4.71E-04 24 Broy./Diag. 0.40E+00 7.1 0.00003920 -4911.5258873442 2.53E-04 25 Broy./Diag. 0.40E+00 7.1 0.00003465 -4911.5257479721 1.39E-04 26 Broy./Diag. 0.40E+00 7.1 0.00003243 -4911.5258433973 -9.54E-05 27 Broy./Diag. 0.40E+00 7.5 0.00002628 -4911.5258095579 3.38E-05 28 Broy./Diag. 0.40E+00 7.1 0.00002050 -4911.5259145617 -1.05E-04 29 Broy./Diag. 0.40E+00 6.7 0.00001868 -4911.5257172135 1.97E-04 30 Broy./Diag. 0.40E+00 7.3 0.00001811 -4911.5258135590 -9.63E-05 31 Broy./Diag. 0.40E+00 7.2 0.00001678 -4911.5258634132 -4.99E-05 32 Broy./Diag. 0.40E+00 7.0 0.00001489 -4911.5257878447 7.56E-05 33 Broy./Diag. 0.40E+00 7.5 0.00001654 -4911.5257815309 6.31E-06 34 Broy./Diag. 0.40E+00 6.9 0.00001601 -4911.5257232950 5.82E-05 35 Broy./Diag. 0.40E+00 7.5 0.00001256 -4911.5258395385 -1.16E-04 36 Broy./Diag. 0.40E+00 6.9 0.00001035 -4911.5257624019 7.71E-05 37 Broy./Diag. 0.40E+00 6.7 0.00000756 -4911.5257366592 2.57E-05 38 Broy./Diag. 0.40E+00 7.3 0.00000723 -4911.5257645085 -2.78E-05 39 Broy./Diag. 0.40E+00 7.4 0.00000688 -4911.5257626700 1.84E-06 40 Broy./Diag. 0.40E+00 7.3 0.00000682 -4911.5257798992 -1.72E-05 41 Broy./Diag. 0.40E+00 7.4 0.00000605 -4911.5257296923 5.02E-05 42 Broy./Diag. 0.40E+00 7.1 0.00000713 -4911.5257665444 -3.69E-05 43 Broy./Diag. 0.40E+00 6.9 0.00000559 -4911.5257783542 -1.18E-05 44 Broy./Diag. 0.40E+00 7.3 0.00000461 -4911.5257464950 3.19E-05 45 Broy./Diag. 0.40E+00 7.3 0.00000438 -4911.5257472744 -7.79E-07 46 Broy./Diag. 0.40E+00 7.1 0.00000415 -4911.5257349986 1.23E-05 47 Broy./Diag. 0.40E+00 7.3 0.00000261 -4911.5257628187 -2.78E-05 48 Broy./Diag. 0.40E+00 6.9 0.00000228 -4911.5257439672 1.89E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000234 -4911.5257408649 3.10E-06 50 Broy./Diag. 0.40E+00 7.3 0.00000248 -4911.5257519578 -1.11E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000251 -4911.5257478009 4.16E-06 52 Broy./Diag. 0.40E+00 7.3 0.00000275 -4911.5257488641 -1.06E-06 53 Broy./Diag. 0.40E+00 7.5 0.00000221 -4911.5257311399 1.77E-05 54 Broy./Diag. 0.40E+00 7.1 0.00000182 -4911.5257456796 -1.45E-05 55 Broy./Diag. 0.40E+00 6.9 0.00000144 -4911.5257457683 -8.87E-08 56 Broy./Diag. 0.40E+00 6.8 0.00000101 -4911.5257387566 7.01E-06 57 Broy./Diag. 0.40E+00 7.5 0.00000103 -4911.5257396844 -9.28E-07 58 Broy./Diag. 0.40E+00 7.4 0.00000119 -4911.5257384911 1.19E-06 59 Broy./Diag. 0.40E+00 7.3 0.00000103 -4911.5257450368 -6.55E-06 60 Broy./Diag. 0.40E+00 7.3 0.00000091 -4911.5257369623 8.07E-06 *** SCF run converged in 60 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008251083903 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.40056748727784 Hartree energy: 1781.71859595525166 Exchange-correlation energy: -779.31607904446992 Electronic entropic energy: -0.23848136294543 Fermi energy: 0.08647212303085 Total energy: -4911.52573696232685 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.525735811912455 MD| *************************************************************************** MD| Step number 1263 MD| Time [fs] 2526.000000 MD| Conserved quantity [hartree] -0.491115431943E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 439.382394 588.054015 MD| Energy drift per atom [K] 0.343137393492E+03 0.269644839802E+03 MD| Potential energy [hartree] -0.491152573581E+04 -0.491156171786E+04 MD| Kinetic energy [hartree] 0.371416379708E+00 0.372017618124E+00 MD| Temperature [K] 989.737355 991.339514 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.01296964 -4911.5246386502 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.01989290 -4911.5961096101 -7.15E-02 3 Broy./Diag. 0.40E+00 6.9 0.02024125 -4911.4079036745 1.88E-01 4 Broy./Diag. 0.40E+00 7.1 0.01408726 -4911.5574988393 -1.50E-01 5 Broy./Diag. 0.40E+00 7.7 0.00908392 -4911.5559118602 1.59E-03 6 Broy./Diag. 0.40E+00 7.3 0.00440395 -4911.5013749354 5.45E-02 7 Broy./Diag. 0.40E+00 7.4 0.00331806 -4911.5297997263 -2.84E-02 8 Broy./Diag. 0.40E+00 7.7 0.00236128 -4911.5264751767 3.32E-03 9 Broy./Diag. 0.40E+00 7.1 0.00117987 -4911.5301258187 -3.65E-03 10 Broy./Diag. 0.40E+00 7.7 0.00090558 -4911.5247111341 5.41E-03 11 Broy./Diag. 0.40E+00 7.3 0.00062009 -4911.5254346594 -7.24E-04 12 Broy./Diag. 0.40E+00 6.8 0.00032359 -4911.5281281712 -2.69E-03 13 Broy./Diag. 0.40E+00 6.7 0.00026652 -4911.5259212954 2.21E-03 14 Broy./Diag. 0.40E+00 7.5 0.00023813 -4911.5263775267 -4.56E-04 15 Broy./Diag. 0.40E+00 7.1 0.00017978 -4911.5262737559 1.04E-04 16 Broy./Diag. 0.40E+00 6.9 0.00020356 -4911.5267057737 -4.32E-04 17 Broy./Diag. 0.40E+00 7.5 0.00016547 -4911.5265137722 1.92E-04 18 Broy./Diag. 0.40E+00 7.3 0.00013208 -4911.5256674794 8.46E-04 19 Broy./Diag. 0.40E+00 6.9 0.00010954 -4911.5263294851 -6.62E-04 20 Broy./Diag. 0.40E+00 7.1 0.00011105 -4911.5260804019 2.49E-04 21 Broy./Diag. 0.40E+00 7.3 0.00008548 -4911.5262086688 -1.28E-04 22 Broy./Diag. 0.40E+00 6.9 0.00007691 -4911.5259476605 2.61E-04 23 Broy./Diag. 0.40E+00 7.1 0.00007149 -4911.5258998860 4.78E-05 24 Broy./Diag. 0.40E+00 7.1 0.00006335 -4911.5263041174 -4.04E-04 25 Broy./Diag. 0.40E+00 7.9 0.00005217 -4911.5259340781 3.70E-04 26 Broy./Diag. 0.40E+00 7.5 0.00005899 -4911.5259421981 -8.12E-06 27 Broy./Diag. 0.40E+00 7.3 0.00005313 -4911.5258355750 1.07E-04 28 Broy./Diag. 0.40E+00 6.9 0.00004760 -4911.5259614060 -1.26E-04 29 Broy./Diag. 0.40E+00 7.0 0.00003757 -4911.5260071692 -4.58E-05 30 Broy./Diag. 0.40E+00 7.2 0.00002771 -4911.5257616477 2.46E-04 31 Broy./Diag. 0.40E+00 7.1 0.00002706 -4911.5259029235 -1.41E-04 32 Broy./Diag. 0.40E+00 7.0 0.00002753 -4911.5258906495 1.23E-05 33 Broy./Diag. 0.40E+00 7.3 0.00002782 -4911.5259119234 -2.13E-05 34 Broy./Diag. 0.40E+00 7.1 0.00002716 -4911.5258110218 1.01E-04 35 Broy./Diag. 0.40E+00 6.9 0.00002382 -4911.5257744832 3.65E-05 36 Broy./Diag. 0.40E+00 7.1 0.00001846 -4911.5259031392 -1.29E-04 37 Broy./Diag. 0.40E+00 7.1 0.00001730 -4911.5258008584 1.02E-04 38 Broy./Diag. 0.40E+00 6.9 0.00001393 -4911.5258043030 -3.44E-06 39 Broy./Diag. 0.40E+00 7.2 0.00001476 -4911.5257714298 3.29E-05 40 Broy./Diag. 0.40E+00 7.1 0.00001582 -4911.5258244142 -5.30E-05 41 Broy./Diag. 0.40E+00 7.4 0.00001265 -4911.5258386465 -1.42E-05 42 Broy./Diag. 0.40E+00 7.8 0.00000949 -4911.5257588612 7.98E-05 43 Broy./Diag. 0.40E+00 6.8 0.00001141 -4911.5258038465 -4.50E-05 44 Broy./Diag. 0.40E+00 6.9 0.00000949 -4911.5257894520 1.44E-05 45 Broy./Diag. 0.40E+00 6.9 0.00000906 -4911.5258035018 -1.40E-05 46 Broy./Diag. 0.40E+00 7.3 0.00000853 -4911.5257673054 3.62E-05 47 Broy./Diag. 0.40E+00 6.7 0.00000706 -4911.5257568738 1.04E-05 48 Broy./Diag. 0.40E+00 6.9 0.00000534 -4911.5257953362 -3.85E-05 49 Broy./Diag. 0.40E+00 6.8 0.00000577 -4911.5257681821 2.72E-05 50 Broy./Diag. 0.40E+00 7.3 0.00000523 -4911.5257711425 -2.96E-06 51 Broy./Diag. 0.40E+00 7.3 0.00000539 -4911.5257564994 1.46E-05 52 Broy./Diag. 0.40E+00 7.2 0.00000585 -4911.5257745349 -1.80E-05 53 Broy./Diag. 0.40E+00 7.1 0.00000488 -4911.5257772496 -2.71E-06 54 Broy./Diag. 0.40E+00 7.3 0.00000326 -4911.5257504351 2.68E-05 55 Broy./Diag. 0.40E+00 7.5 0.00000355 -4911.5257630907 -1.27E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000323 -4911.5257574049 5.69E-06 57 Broy./Diag. 0.40E+00 7.5 0.00000289 -4911.5257661946 -8.79E-06 58 Broy./Diag. 0.40E+00 6.6 0.00000284 -4911.5257533285 1.29E-05 59 Broy./Diag. 0.40E+00 7.3 0.00000297 -4911.5257513259 2.00E-06 60 Broy./Diag. 0.40E+00 7.7 0.00000231 -4911.5257654056 -1.41E-05 61 Broy./Diag. 0.40E+00 7.1 0.00000234 -4911.5257535841 1.18E-05 62 Broy./Diag. 0.40E+00 6.7 0.00000216 -4911.5257559148 -2.33E-06 63 Broy./Diag. 0.40E+00 7.3 0.00000191 -4911.5257482424 7.67E-06 64 Broy./Diag. 0.40E+00 6.8 0.00000182 -4911.5257551852 -6.94E-06 65 Broy./Diag. 0.40E+00 6.4 0.00000159 -4911.5257556037 -4.18E-07 66 Broy./Diag. 0.40E+00 7.5 0.00000114 -4911.5257477863 7.82E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000132 -4911.5257521577 -4.37E-06 68 Broy./Diag. 0.40E+00 7.3 0.00000134 -4911.5257498104 2.35E-06 69 Broy./Diag. 0.40E+00 7.3 0.00000125 -4911.5257532815 -3.47E-06 70 Broy./Diag. 0.40E+00 7.3 0.00000115 -4911.5257476324 5.65E-06 71 Broy./Diag. 0.40E+00 6.9 0.00000114 -4911.5257473345 2.98E-07 72 Broy./Diag. 0.40E+00 7.2 0.00000083 -4911.5257517926 -4.46E-06 *** SCF run converged in 72 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008249487920 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.42791286850115 Hartree energy: 1781.70037609057317 Exchange-correlation energy: -779.32515801636305 Electronic entropic energy: -0.23854269637538 Fermi energy: 0.08651848858686 Total energy: -4911.52575179260111 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.525744667007530 MD| *************************************************************************** MD| Step number 1264 MD| Time [fs] 2528.000000 MD| Conserved quantity [hartree] -0.491115002420E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 524.936523 588.004081 MD| Energy drift per atom [K] 0.352060596400E+03 0.269710042141E+03 MD| Potential energy [hartree] -0.491152574467E+04 -0.491156168940E+04 MD| Kinetic energy [hartree] 0.375720471457E+00 0.372020547597E+00 MD| Temperature [K] 1001.206748 991.347320 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.6 0.01416164 -4911.5248710385 -4.91E+03 2 Broy./Diag. 0.40E+00 9.7 0.01922027 -4911.6029012322 -7.80E-02 3 Broy./Diag. 0.40E+00 7.4 0.02014165 -4911.3953537937 2.08E-01 4 Broy./Diag. 0.40E+00 9.4 0.01403455 -4911.5575475115 -1.62E-01 5 Broy./Diag. 0.40E+00 8.7 0.01099801 -4911.5639796099 -6.43E-03 6 Broy./Diag. 0.40E+00 6.9 0.00644968 -4911.5013848873 6.26E-02 7 Broy./Diag. 0.40E+00 6.9 0.00356640 -4911.5269475895 -2.56E-02 8 Broy./Diag. 0.40E+00 6.9 0.00237489 -4911.5297546647 -2.81E-03 9 Broy./Diag. 0.40E+00 7.1 0.00160013 -4911.5283882337 1.37E-03 10 Broy./Diag. 0.40E+00 7.4 0.00083494 -4911.5253950071 2.99E-03 11 Broy./Diag. 0.40E+00 7.1 0.00094088 -4911.5255476916 -1.53E-04 12 Broy./Diag. 0.40E+00 7.1 0.00055551 -4911.5288071267 -3.26E-03 13 Broy./Diag. 0.40E+00 10.2 0.00034677 -4911.5260899721 2.72E-03 14 Broy./Diag. 0.40E+00 7.4 0.00026711 -4911.5262146014 -1.25E-04 15 Broy./Diag. 0.40E+00 8.1 0.00023776 -4911.5266280000 -4.13E-04 16 Broy./Diag. 0.40E+00 10.2 0.00019723 -4911.5267079822 -8.00E-05 17 Broy./Diag. 0.40E+00 6.9 0.00019975 -4911.5267723578 -6.44E-05 18 Broy./Diag. 0.40E+00 6.9 0.00020653 -4911.5258010239 9.71E-04 19 Broy./Diag. 0.40E+00 8.6 0.00014334 -4911.5265581222 -7.57E-04 20 Broy./Diag. 0.40E+00 7.1 0.00012298 -4911.5263828914 1.75E-04 21 Broy./Diag. 0.40E+00 9.5 0.00012160 -4911.5262908698 9.20E-05 22 Broy./Diag. 0.40E+00 7.8 0.00008249 -4911.5262500933 4.08E-05 23 Broy./Diag. 0.40E+00 8.1 0.00007534 -4911.5260670855 1.83E-04 24 Broy./Diag. 0.40E+00 10.4 0.00009694 -4911.5265281144 -4.61E-04 25 Broy./Diag. 0.40E+00 7.1 0.00006508 -4911.5261699968 3.58E-04 26 Broy./Diag. 0.40E+00 7.3 0.00005825 -4911.5261518856 1.81E-05 27 Broy./Diag. 0.40E+00 6.9 0.00006785 -4911.5261497695 2.12E-06 28 Broy./Diag. 0.40E+00 6.9 0.00005002 -4911.5261457355 4.03E-06 29 Broy./Diag. 0.40E+00 7.1 0.00003568 -4911.5262847091 -1.39E-04 30 Broy./Diag. 0.40E+00 7.3 0.00004438 -4911.5259972784 2.87E-04 31 Broy./Diag. 0.40E+00 7.5 0.00003423 -4911.5261418524 -1.45E-04 32 Broy./Diag. 0.40E+00 7.5 0.00002498 -4911.5261477350 -5.88E-06 33 Broy./Diag. 0.40E+00 7.9 0.00003367 -4911.5261434411 4.29E-06 34 Broy./Diag. 0.40E+00 7.1 0.00002737 -4911.5261067241 3.67E-05 35 Broy./Diag. 0.40E+00 7.3 0.00001861 -4911.5260161764 9.05E-05 36 Broy./Diag. 0.40E+00 6.9 0.00002808 -4911.5261649300 -1.49E-04 37 Broy./Diag. 0.40E+00 7.5 0.00002264 -4911.5260691794 9.58E-05 38 Broy./Diag. 0.40E+00 7.1 0.00001345 -4911.5260633881 5.79E-06 39 Broy./Diag. 0.40E+00 6.9 0.00001846 -4911.5260460053 1.74E-05 40 Broy./Diag. 0.40E+00 7.7 0.00001708 -4911.5260662789 -2.03E-05 41 Broy./Diag. 0.40E+00 7.1 0.00001045 -4911.5261194903 -5.32E-05 42 Broy./Diag. 0.40E+00 7.1 0.00001395 -4911.5260243565 9.51E-05 43 Broy./Diag. 0.40E+00 7.1 0.00001419 -4911.5260655117 -4.12E-05 44 Broy./Diag. 0.40E+00 7.5 0.00000908 -4911.5260605946 4.92E-06 45 Broy./Diag. 0.40E+00 6.7 0.00001095 -4911.5260648087 -4.21E-06 46 Broy./Diag. 0.40E+00 6.9 0.00000953 -4911.5260507392 1.41E-05 47 Broy./Diag. 0.40E+00 7.3 0.00000587 -4911.5260195555 3.12E-05 48 Broy./Diag. 0.40E+00 7.3 0.00000801 -4911.5260686682 -4.91E-05 49 Broy./Diag. 0.40E+00 7.9 0.00000748 -4911.5260422040 2.65E-05 50 Broy./Diag. 0.40E+00 7.3 0.00000512 -4911.5260426986 -4.95E-07 51 Broy./Diag. 0.40E+00 7.3 0.00000620 -4911.5260333253 9.37E-06 52 Broy./Diag. 0.40E+00 7.3 0.00000635 -4911.5260389808 -5.66E-06 53 Broy./Diag. 0.40E+00 7.3 0.00000392 -4911.5260557185 -1.67E-05 54 Broy./Diag. 0.40E+00 7.1 0.00000447 -4911.5260234236 3.23E-05 55 Broy./Diag. 0.40E+00 7.5 0.00000453 -4911.5260361709 -1.27E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000329 -4911.5260324187 3.75E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000337 -4911.5260381432 -5.72E-06 58 Broy./Diag. 0.40E+00 7.5 0.00000335 -4911.5260325963 5.55E-06 59 Broy./Diag. 0.40E+00 7.3 0.00000239 -4911.5260232481 9.35E-06 60 Broy./Diag. 0.40E+00 7.3 0.00000304 -4911.5260408016 -1.76E-05 61 Broy./Diag. 0.40E+00 6.9 0.00000288 -4911.5260295585 1.12E-05 62 Broy./Diag. 0.40E+00 7.1 0.00000215 -4911.5260306987 -1.14E-06 63 Broy./Diag. 0.40E+00 6.7 0.00000205 -4911.5260254179 5.28E-06 64 Broy./Diag. 0.40E+00 7.1 0.00000216 -4911.5260278573 -2.44E-06 65 Broy./Diag. 0.40E+00 6.8 0.00000137 -4911.5260333275 -5.47E-06 66 Broy./Diag. 0.40E+00 7.5 0.00000146 -4911.5260233005 1.00E-05 67 Broy./Diag. 0.40E+00 6.9 0.00000167 -4911.5260279766 -4.68E-06 68 Broy./Diag. 0.40E+00 7.1 0.00000135 -4911.5260262687 1.71E-06 69 Broy./Diag. 0.40E+00 6.7 0.00000126 -4911.5260286410 -2.37E-06 70 Broy./Diag. 0.40E+00 7.4 0.00000137 -4911.5260260054 2.64E-06 71 Broy./Diag. 0.40E+00 7.0 0.00000094 -4911.5260225561 3.45E-06 *** SCF run converged in 71 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008248053308 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.45599697760281 Hartree energy: 1781.68173953193150 Exchange-correlation energy: -779.33481851837132 Electronic entropic energy: -0.23860055629298 Fermi energy: 0.08656271562807 Total energy: -4911.52602255606962 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.526021872033198 MD| *************************************************************************** MD| Step number 1265 MD| Time [fs] 2530.000000 MD| Conserved quantity [hartree] -0.491114562753E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 540.122972 587.966230 MD| Energy drift per atom [K] 0.361194509447E+03 0.269782361878E+03 MD| Potential energy [hartree] -0.491152602187E+04 -0.491156166121E+04 MD| Kinetic energy [hartree] 0.380394339712E+00 0.372027167195E+00 MD| Temperature [K] 1013.661508 991.364960 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.01609056 -4911.5254415794 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.02028751 -4911.5928736478 -6.74E-02 3 Broy./Diag. 0.40E+00 7.0 0.02399852 -4911.4080948648 1.85E-01 4 Broy./Diag. 0.40E+00 7.1 0.01630107 -4911.5825234860 -1.74E-01 5 Broy./Diag. 0.40E+00 7.7 0.01302312 -4911.5490950377 3.34E-02 6 Broy./Diag. 0.40E+00 7.3 0.00669950 -4911.4997198075 4.94E-02 7 Broy./Diag. 0.40E+00 7.2 0.00280934 -4911.5269516890 -2.72E-02 8 Broy./Diag. 0.40E+00 7.2 0.00185286 -4911.5309016671 -3.95E-03 9 Broy./Diag. 0.40E+00 7.3 0.00128618 -4911.5271537349 3.75E-03 10 Broy./Diag. 0.40E+00 7.3 0.00061676 -4911.5260231195 1.13E-03 11 Broy./Diag. 0.40E+00 6.9 0.00078279 -4911.5273010307 -1.28E-03 12 Broy./Diag. 0.40E+00 6.8 0.00054236 -4911.5283852633 -1.08E-03 13 Broy./Diag. 0.40E+00 7.3 0.00026592 -4911.5262075181 2.18E-03 14 Broy./Diag. 0.40E+00 7.4 0.00022240 -4911.5266054813 -3.98E-04 15 Broy./Diag. 0.40E+00 6.9 0.00027179 -4911.5273791541 -7.74E-04 16 Broy./Diag. 0.40E+00 7.5 0.00020045 -4911.5270526466 3.27E-04 17 Broy./Diag. 0.40E+00 7.1 0.00022347 -4911.5269899220 6.27E-05 18 Broy./Diag. 0.40E+00 7.1 0.00023456 -4911.5264118182 5.78E-04 19 Broy./Diag. 0.40E+00 7.1 0.00012979 -4911.5270941465 -6.82E-04 20 Broy./Diag. 0.40E+00 6.9 0.00010456 -4911.5269245816 1.70E-04 21 Broy./Diag. 0.40E+00 7.6 0.00010307 -4911.5266304095 2.94E-04 22 Broy./Diag. 0.40E+00 6.7 0.00007909 -4911.5267580869 -1.28E-04 23 Broy./Diag. 0.40E+00 7.7 0.00008290 -4911.5266850552 7.30E-05 24 Broy./Diag. 0.40E+00 7.1 0.00009638 -4911.5270087594 -3.24E-04 25 Broy./Diag. 0.40E+00 7.3 0.00006129 -4911.5266762420 3.33E-04 26 Broy./Diag. 0.40E+00 6.9 0.00004633 -4911.5266854745 -9.23E-06 27 Broy./Diag. 0.40E+00 7.1 0.00005605 -4911.5267941672 -1.09E-04 28 Broy./Diag. 0.40E+00 7.0 0.00004655 -4911.5267289150 6.53E-05 29 Broy./Diag. 0.40E+00 7.3 0.00003705 -4911.5268019138 -7.30E-05 30 Broy./Diag. 0.40E+00 6.9 0.00004439 -4911.5265906416 2.11E-04 31 Broy./Diag. 0.40E+00 7.3 0.00003377 -4911.5267537322 -1.63E-04 32 Broy./Diag. 0.40E+00 7.3 0.00002071 -4911.5267632049 -9.47E-06 33 Broy./Diag. 0.40E+00 7.3 0.00002853 -4911.5267034910 5.97E-05 34 Broy./Diag. 0.40E+00 7.3 0.00002785 -4911.5267090433 -5.55E-06 35 Broy./Diag. 0.40E+00 8.0 0.00001999 -4911.5266494842 5.96E-05 36 Broy./Diag. 0.40E+00 7.3 0.00002752 -4911.5267767579 -1.27E-04 37 Broy./Diag. 0.40E+00 7.1 0.00002049 -4911.5266767149 1.00E-04 38 Broy./Diag. 0.40E+00 6.8 0.00000973 -4911.5266687831 7.93E-06 39 Broy./Diag. 0.40E+00 6.8 0.00001549 -4911.5266898852 -2.11E-05 40 Broy./Diag. 0.40E+00 7.5 0.00001584 -4911.5266918403 -1.96E-06 41 Broy./Diag. 0.40E+00 6.8 0.00000945 -4911.5267198475 -2.80E-05 42 Broy./Diag. 0.40E+00 7.3 0.00001408 -4911.5266466254 7.32E-05 43 Broy./Diag. 0.40E+00 7.3 0.00001268 -4911.5266960281 -4.94E-05 44 Broy./Diag. 0.40E+00 7.7 0.00000624 -4911.5266971693 -1.14E-06 45 Broy./Diag. 0.40E+00 7.3 0.00000764 -4911.5266855919 1.16E-05 46 Broy./Diag. 0.40E+00 7.3 0.00000837 -4911.5266790241 6.57E-06 47 Broy./Diag. 0.40E+00 7.5 0.00000507 -4911.5266636615 1.54E-05 48 Broy./Diag. 0.40E+00 7.0 0.00000767 -4911.5267038599 -4.02E-05 49 Broy./Diag. 0.40E+00 7.5 0.00000676 -4911.5266754904 2.84E-05 50 Broy./Diag. 0.40E+00 7.1 0.00000383 -4911.5266747532 7.37E-07 51 Broy./Diag. 0.40E+00 7.2 0.00000467 -4911.5266771951 -2.44E-06 52 Broy./Diag. 0.40E+00 7.4 0.00000551 -4911.5266804541 -3.26E-06 53 Broy./Diag. 0.40E+00 7.3 0.00000334 -4911.5266892229 -8.77E-06 54 Broy./Diag. 0.40E+00 6.8 0.00000410 -4911.5266628669 2.64E-05 55 Broy./Diag. 0.40E+00 7.2 0.00000397 -4911.5266782329 -1.54E-05 56 Broy./Diag. 0.40E+00 6.6 0.00000222 -4911.5266780014 2.31E-07 57 Broy./Diag. 0.40E+00 7.1 0.00000217 -4911.5266773060 6.95E-07 58 Broy./Diag. 0.40E+00 7.1 0.00000293 -4911.5266736036 3.70E-06 59 Broy./Diag. 0.40E+00 7.5 0.00000222 -4911.5266687304 4.87E-06 60 Broy./Diag. 0.40E+00 7.4 0.00000267 -4911.5266842969 -1.56E-05 61 Broy./Diag. 0.40E+00 7.6 0.00000247 -4911.5266727879 1.15E-05 62 Broy./Diag. 0.40E+00 7.1 0.00000144 -4911.5266729910 -2.03E-07 63 Broy./Diag. 0.40E+00 7.3 0.00000133 -4911.5266724755 5.16E-07 64 Broy./Diag. 0.40E+00 6.5 0.00000162 -4911.5266744382 -1.96E-06 65 Broy./Diag. 0.40E+00 7.0 0.00000119 -4911.5266767933 -2.36E-06 66 Broy./Diag. 0.40E+00 7.3 0.00000130 -4911.5266688735 7.92E-06 67 Broy./Diag. 0.40E+00 7.3 0.00000152 -4911.5266745598 -5.69E-06 68 Broy./Diag. 0.40E+00 7.5 0.00000100 -4911.5266740201 5.40E-07 *** SCF run converged in 68 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008246343325 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.48045120508823 Hartree energy: 1781.66520929003195 Exchange-correlation energy: -779.34331573812710 Electronic entropic energy: -0.23867873180939 Fermi energy: 0.08659983547381 Total energy: -4911.52667402013776 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.526671272029489 MD| *************************************************************************** MD| Step number 1266 MD| Time [fs] 2532.000000 MD| Conserved quantity [hartree] -0.491114870628E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 497.655427 587.894894 MD| Energy drift per atom [K] 0.354798529648E+03 0.269849515249E+03 MD| Potential energy [hartree] -0.491152667127E+04 -0.491156163357E+04 MD| Kinetic energy [hartree] 0.377964996889E+00 0.372031857424E+00 MD| Temperature [K] 1007.187880 991.377458 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.01799498 -4911.5263729333 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.02576203 -4911.5825520098 -5.62E-02 3 Broy./Diag. 0.40E+00 6.9 0.03114209 -4911.4285214512 1.54E-01 4 Broy./Diag. 0.40E+00 7.1 0.01590167 -4911.5739836085 -1.45E-01 5 Broy./Diag. 0.40E+00 7.1 0.00624416 -4911.5380238968 3.60E-02 6 Broy./Diag. 0.40E+00 7.5 0.00618386 -4911.4968136116 4.12E-02 7 Broy./Diag. 0.40E+00 6.8 0.00405391 -4911.5328922202 -3.61E-02 8 Broy./Diag. 0.40E+00 7.3 0.00251138 -4911.5287121521 4.18E-03 9 Broy./Diag. 0.40E+00 7.1 0.00134047 -4911.5301219214 -1.41E-03 10 Broy./Diag. 0.40E+00 7.1 0.00067219 -4911.5265534731 3.57E-03 11 Broy./Diag. 0.40E+00 7.6 0.00051873 -4911.5280285955 -1.48E-03 12 Broy./Diag. 0.40E+00 6.9 0.00042368 -4911.5291811885 -1.15E-03 13 Broy./Diag. 0.40E+00 6.9 0.00038201 -4911.5266699185 2.51E-03 14 Broy./Diag. 0.40E+00 7.1 0.00031190 -4911.5279782831 -1.31E-03 15 Broy./Diag. 0.40E+00 7.3 0.00029693 -4911.5280798018 -1.02E-04 16 Broy./Diag. 0.40E+00 7.1 0.00023932 -4911.5282961722 -2.16E-04 17 Broy./Diag. 0.40E+00 7.3 0.00018323 -4911.5279374304 3.59E-04 18 Broy./Diag. 0.40E+00 6.9 0.00016608 -4911.5273030411 6.34E-04 19 Broy./Diag. 0.40E+00 6.9 0.00016496 -4911.5282092064 -9.06E-04 20 Broy./Diag. 0.40E+00 7.4 0.00013826 -4911.5276704997 5.39E-04 21 Broy./Diag. 0.40E+00 7.0 0.00010252 -4911.5277305885 -6.01E-05 22 Broy./Diag. 0.40E+00 7.5 0.00008735 -4911.5276719452 5.86E-05 23 Broy./Diag. 0.40E+00 7.3 0.00006866 -4911.5276923973 -2.05E-05 24 Broy./Diag. 0.40E+00 7.3 0.00006609 -4911.5280345273 -3.42E-04 25 Broy./Diag. 0.40E+00 7.3 0.00007460 -4911.5275991135 4.35E-04 26 Broy./Diag. 0.40E+00 8.1 0.00007241 -4911.5277990538 -2.00E-04 27 Broy./Diag. 0.40E+00 7.1 0.00005617 -4911.5277166352 8.24E-05 28 Broy./Diag. 0.40E+00 6.8 0.00005125 -4911.5277652232 -4.86E-05 29 Broy./Diag. 0.40E+00 7.1 0.00002816 -4911.5277973217 -3.21E-05 30 Broy./Diag. 0.40E+00 7.3 0.00002764 -4911.5276066554 1.91E-04 31 Broy./Diag. 0.40E+00 6.9 0.00003833 -4911.5278037018 -1.97E-04 32 Broy./Diag. 0.40E+00 7.1 0.00003519 -4911.5277109696 9.27E-05 33 Broy./Diag. 0.40E+00 7.3 0.00002877 -4911.5277497896 -3.88E-05 34 Broy./Diag. 0.40E+00 6.9 0.00003332 -4911.5276960819 5.37E-05 35 Broy./Diag. 0.40E+00 6.7 0.00001977 -4911.5276599626 3.61E-05 36 Broy./Diag. 0.40E+00 7.3 0.00001705 -4911.5277852823 -1.25E-04 37 Broy./Diag. 0.40E+00 7.3 0.00001867 -4911.5276648598 1.20E-04 38 Broy./Diag. 0.40E+00 7.0 0.00001639 -4911.5277038463 -3.90E-05 39 Broy./Diag. 0.40E+00 7.1 0.00001437 -4911.5276814746 2.24E-05 40 Broy./Diag. 0.40E+00 6.9 0.00001760 -4911.5277149869 -3.35E-05 41 Broy./Diag. 0.40E+00 7.3 0.00000971 -4911.5277289184 -1.39E-05 42 Broy./Diag. 0.40E+00 7.8 0.00000881 -4911.5276628699 6.60E-05 43 Broy./Diag. 0.40E+00 6.9 0.00001205 -4911.5277216768 -5.88E-05 44 Broy./Diag. 0.40E+00 7.1 0.00001050 -4911.5276957222 2.60E-05 45 Broy./Diag. 0.40E+00 7.5 0.00000797 -4911.5277126982 -1.70E-05 46 Broy./Diag. 0.40E+00 7.5 0.00000936 -4911.5276881994 2.45E-05 47 Broy./Diag. 0.40E+00 7.2 0.00000550 -4911.5276822828 5.92E-06 48 Broy./Diag. 0.40E+00 7.8 0.00000424 -4911.5277190516 -3.68E-05 49 Broy./Diag. 0.40E+00 7.3 0.00000565 -4911.5276893062 2.97E-05 50 Broy./Diag. 0.40E+00 7.5 0.00000615 -4911.5276987755 -9.47E-06 51 Broy./Diag. 0.40E+00 6.9 0.00000529 -4911.5276861939 1.26E-05 52 Broy./Diag. 0.40E+00 7.0 0.00000625 -4911.5277031890 -1.70E-05 53 Broy./Diag. 0.40E+00 7.0 0.00000393 -4911.5277056596 -2.47E-06 54 Broy./Diag. 0.40E+00 7.4 0.00000296 -4911.5276810461 2.46E-05 55 Broy./Diag. 0.40E+00 7.5 0.00000332 -4911.5276976099 -1.66E-05 56 Broy./Diag. 0.40E+00 6.9 0.00000327 -4911.5276922469 5.36E-06 57 Broy./Diag. 0.40E+00 6.9 0.00000255 -4911.5276992160 -6.97E-06 58 Broy./Diag. 0.40E+00 7.9 0.00000311 -4911.5276895141 9.70E-06 59 Broy./Diag. 0.40E+00 6.7 0.00000251 -4911.5276890144 5.00E-07 60 Broy./Diag. 0.40E+00 7.1 0.00000218 -4911.5277030285 -1.40E-05 61 Broy./Diag. 0.40E+00 7.3 0.00000198 -4911.5276913554 1.17E-05 62 Broy./Diag. 0.40E+00 7.1 0.00000209 -4911.5276944021 -3.05E-06 63 Broy./Diag. 0.40E+00 7.3 0.00000165 -4911.5276895954 4.81E-06 64 Broy./Diag. 0.40E+00 7.4 0.00000169 -4911.5276957697 -6.17E-06 65 Broy./Diag. 0.40E+00 7.1 0.00000132 -4911.5276957281 4.16E-08 66 Broy./Diag. 0.40E+00 6.8 0.00000115 -4911.5276893188 6.41E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000118 -4911.5276949915 -5.67E-06 68 Broy./Diag. 0.40E+00 7.3 0.00000126 -4911.5276928047 2.19E-06 69 Broy./Diag. 0.40E+00 6.9 0.00000107 -4911.5276951813 -2.38E-06 70 Broy./Diag. 0.40E+00 6.7 0.00000110 -4911.5276910546 4.13E-06 71 Broy./Diag. 0.40E+00 7.3 0.00000094 -4911.5276914122 -3.58E-07 *** SCF run converged in 71 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008244823787 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.50392279700600 Hartree energy: 1781.64903321063275 Exchange-correlation energy: -779.35160084038910 Electronic entropic energy: -0.23870654361004 Fermi energy: 0.08663699678073 Total energy: -4911.52769141216322 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.527692471295268 MD| *************************************************************************** MD| Step number 1267 MD| Time [fs] 2534.000000 MD| Conserved quantity [hartree] -0.491116386797E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 517.724011 587.839511 MD| Energy drift per atom [K] 0.323300648932E+03 0.269891702411E+03 MD| Potential energy [hartree] -0.491152769247E+04 -0.491156160678E+04 MD| Kinetic energy [hartree] 0.363824504421E+00 0.372025379639E+00 MD| Temperature [K] 969.506791 991.360196 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02008846 -4911.5274397197 -4.91E+03 2 Broy./Diag. 0.40E+00 7.5 0.02456915 -4911.5796949394 -5.23E-02 3 Broy./Diag. 0.40E+00 7.3 0.03182178 -4911.4324462020 1.47E-01 4 Broy./Diag. 0.40E+00 7.3 0.01700109 -4911.5927737199 -1.60E-01 5 Broy./Diag. 0.40E+00 6.9 0.00975194 -4911.5300531257 6.27E-02 6 Broy./Diag. 0.40E+00 6.9 0.00785050 -4911.5139665696 1.61E-02 7 Broy./Diag. 0.40E+00 6.8 0.00353907 -4911.5296532766 -1.57E-02 8 Broy./Diag. 0.40E+00 7.3 0.00211394 -4911.5291664738 4.87E-04 9 Broy./Diag. 0.40E+00 7.3 0.00150044 -4911.5358129592 -6.65E-03 10 Broy./Diag. 0.40E+00 7.3 0.00076386 -4911.5252508111 1.06E-02 11 Broy./Diag. 0.40E+00 7.1 0.00069310 -4911.5298926318 -4.64E-03 12 Broy./Diag. 0.40E+00 7.1 0.00062888 -4911.5302363762 -3.44E-04 13 Broy./Diag. 0.40E+00 7.3 0.00038354 -4911.5289979439 1.24E-03 14 Broy./Diag. 0.40E+00 7.5 0.00030346 -4911.5291715166 -1.74E-04 15 Broy./Diag. 0.40E+00 6.8 0.00037292 -4911.5284948273 6.77E-04 16 Broy./Diag. 0.40E+00 7.1 0.00023407 -4911.5304109000 -1.92E-03 17 Broy./Diag. 0.40E+00 7.5 0.00022052 -4911.5287322823 1.68E-03 18 Broy./Diag. 0.40E+00 7.7 0.00030381 -4911.5286079036 1.24E-04 19 Broy./Diag. 0.40E+00 7.3 0.00021136 -4911.5291625248 -5.55E-04 20 Broy./Diag. 0.40E+00 7.3 0.00013352 -4911.5290357128 1.27E-04 21 Broy./Diag. 0.40E+00 7.1 0.00014503 -4911.5293431273 -3.07E-04 22 Broy./Diag. 0.40E+00 7.1 0.00008235 -4911.5286158020 7.27E-04 23 Broy./Diag. 0.40E+00 6.9 0.00007520 -4911.5290936809 -4.78E-04 24 Broy./Diag. 0.40E+00 7.2 0.00011716 -4911.5291641763 -7.05E-05 25 Broy./Diag. 0.40E+00 7.1 0.00009740 -4911.5288969528 2.67E-04 26 Broy./Diag. 0.40E+00 7.2 0.00007755 -4911.5289048317 -7.88E-06 27 Broy./Diag. 0.40E+00 7.2 0.00009562 -4911.5287201967 1.85E-04 28 Broy./Diag. 0.40E+00 7.3 0.00005974 -4911.5291774265 -4.57E-04 29 Broy./Diag. 0.40E+00 6.9 0.00003832 -4911.5288833624 2.94E-04 30 Broy./Diag. 0.40E+00 6.8 0.00004995 -4911.5288152992 6.81E-05 31 Broy./Diag. 0.40E+00 7.1 0.00004528 -4911.5289358264 -1.21E-04 32 Broy./Diag. 0.40E+00 7.5 0.00003059 -4911.5289375070 -1.68E-06 33 Broy./Diag. 0.40E+00 6.6 0.00004168 -4911.5289704763 -3.30E-05 34 Broy./Diag. 0.40E+00 7.9 0.00003578 -4911.5287538738 2.17E-04 35 Broy./Diag. 0.40E+00 7.7 0.00002404 -4911.5288959320 -1.42E-04 36 Broy./Diag. 0.40E+00 9.7 0.00003262 -4911.5289473479 -5.14E-05 37 Broy./Diag. 0.40E+00 7.9 0.00002831 -4911.5288654954 8.19E-05 38 Broy./Diag. 0.40E+00 8.5 0.00001734 -4911.5288558606 9.63E-06 39 Broy./Diag. 0.40E+00 9.9 0.00001894 -4911.5288371855 1.87E-05 40 Broy./Diag. 0.40E+00 7.3 0.00001691 -4911.5289402378 -1.03E-04 41 Broy./Diag. 0.40E+00 7.1 0.00000940 -4911.5288761709 6.41E-05 42 Broy./Diag. 0.40E+00 7.3 0.00001449 -4911.5288482937 2.79E-05 43 Broy./Diag. 0.40E+00 7.5 0.00001616 -4911.5288859727 -3.77E-05 44 Broy./Diag. 0.40E+00 8.4 0.00001124 -4911.5288900543 -4.08E-06 45 Broy./Diag. 0.40E+00 7.5 0.00001158 -4911.5288955790 -5.52E-06 46 Broy./Diag. 0.40E+00 9.7 0.00001135 -4911.5288272607 6.83E-05 47 Broy./Diag. 0.40E+00 7.0 0.00000603 -4911.5288704060 -4.31E-05 48 Broy./Diag. 0.40E+00 7.9 0.00000742 -4911.5288901798 -1.98E-05 49 Broy./Diag. 0.40E+00 10.5 0.00000701 -4911.5288692455 2.09E-05 50 Broy./Diag. 0.40E+00 7.1 0.00000544 -4911.5288654683 3.78E-06 51 Broy./Diag. 0.40E+00 6.7 0.00000531 -4911.5288609955 4.47E-06 52 Broy./Diag. 0.40E+00 6.7 0.00000658 -4911.5288934417 -3.24E-05 53 Broy./Diag. 0.40E+00 7.8 0.00000381 -4911.5288671964 2.62E-05 54 Broy./Diag. 0.40E+00 7.2 0.00000449 -4911.5288556202 1.16E-05 55 Broy./Diag. 0.40E+00 9.5 0.00000482 -4911.5288699655 -1.43E-05 56 Broy./Diag. 0.40E+00 8.1 0.00000327 -4911.5288723344 -2.37E-06 57 Broy./Diag. 0.40E+00 7.8 0.00000248 -4911.5288745142 -2.18E-06 58 Broy./Diag. 0.40E+00 10.5 0.00000299 -4911.5288579166 1.66E-05 59 Broy./Diag. 0.40E+00 7.1 0.00000201 -4911.5288705651 -1.26E-05 60 Broy./Diag. 0.40E+00 7.3 0.00000231 -4911.5288757604 -5.20E-06 61 Broy./Diag. 0.40E+00 7.3 0.00000276 -4911.5288669279 8.83E-06 62 Broy./Diag. 0.40E+00 7.3 0.00000213 -4911.5288658147 1.11E-06 63 Broy./Diag. 0.40E+00 7.5 0.00000162 -4911.5288647446 1.07E-06 64 Broy./Diag. 0.40E+00 6.5 0.00000206 -4911.5288758933 -1.11E-05 65 Broy./Diag. 0.40E+00 7.1 0.00000123 -4911.5288670211 8.87E-06 66 Broy./Diag. 0.40E+00 8.0 0.00000111 -4911.5288651454 1.88E-06 67 Broy./Diag. 0.40E+00 7.2 0.00000152 -4911.5288697089 -4.56E-06 68 Broy./Diag. 0.40E+00 7.3 0.00000114 -4911.5288698844 -1.75E-07 69 Broy./Diag. 0.40E+00 7.1 0.00000083 -4911.5288696205 2.64E-07 *** SCF run converged in 69 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008243273012 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.52561183815624 Hartree energy: 1781.63352912827099 Exchange-correlation energy: -779.35898602764860 Electronic entropic energy: -0.23868444761779 Fermi energy: 0.08667371348316 Total energy: -4911.52886962045613 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.528868372772195 MD| *************************************************************************** MD| Step number 1268 MD| Time [fs] 2536.000000 MD| Conserved quantity [hartree] -0.491114572063E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 527.402841 587.791848 MD| Energy drift per atom [K] 0.361001094283E+03 0.269963555243E+03 MD| Potential energy [hartree] -0.491152886837E+04 -0.491156158096E+04 MD| Kinetic energy [hartree] 0.383147738914E+00 0.372034151216E+00 MD| Temperature [K] 1020.998670 991.383571 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02331079 -4911.5283551401 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.03050519 -4911.5683827929 -4.00E-02 3 Broy./Diag. 0.40E+00 6.9 0.03580088 -4911.4512930631 1.17E-01 4 Broy./Diag. 0.40E+00 6.9 0.03213482 -4911.5447598476 -9.35E-02 5 Broy./Diag. 0.40E+00 6.7 0.01509166 -4911.5625647460 -1.78E-02 6 Broy./Diag. 0.40E+00 6.8 0.00586135 -4911.5123650353 5.02E-02 7 Broy./Diag. 0.40E+00 7.5 0.00448410 -4911.5321232393 -1.98E-02 8 Broy./Diag. 0.40E+00 7.1 0.00328898 -4911.5276842280 4.44E-03 9 Broy./Diag. 0.40E+00 7.1 0.00166393 -4911.5388291560 -1.11E-02 10 Broy./Diag. 0.40E+00 6.7 0.00166588 -4911.5269626698 1.19E-02 11 Broy./Diag. 0.40E+00 7.5 0.00166823 -4911.5277983049 -8.36E-04 12 Broy./Diag. 0.40E+00 7.1 0.00067875 -4911.5320765988 -4.28E-03 13 Broy./Diag. 0.40E+00 8.3 0.00034801 -4911.5295690262 2.51E-03 14 Broy./Diag. 0.40E+00 7.1 0.00044327 -4911.5303038973 -7.35E-04 15 Broy./Diag. 0.40E+00 6.9 0.00032146 -4911.5293662094 9.38E-04 16 Broy./Diag. 0.40E+00 6.7 0.00025150 -4911.5311784805 -1.81E-03 17 Broy./Diag. 0.40E+00 7.3 0.00042464 -4911.5301978377 9.81E-04 18 Broy./Diag. 0.40E+00 7.2 0.00031119 -4911.5292495780 9.48E-04 19 Broy./Diag. 0.40E+00 7.4 0.00017759 -4911.5303317042 -1.08E-03 20 Broy./Diag. 0.40E+00 7.4 0.00025289 -4911.5298374657 4.94E-04 21 Broy./Diag. 0.40E+00 7.3 0.00016263 -4911.5303836891 -5.46E-04 22 Broy./Diag. 0.40E+00 6.6 0.00008319 -4911.5295991532 7.85E-04 23 Broy./Diag. 0.40E+00 7.1 0.00017088 -4911.5300169234 -4.18E-04 24 Broy./Diag. 0.40E+00 7.3 0.00014502 -4911.5303509838 -3.34E-04 25 Broy./Diag. 0.40E+00 6.9 0.00007442 -4911.5298564023 4.95E-04 26 Broy./Diag. 0.40E+00 7.0 0.00013231 -4911.5300544488 -1.98E-04 27 Broy./Diag. 0.40E+00 7.1 0.00011525 -4911.5297394642 3.15E-04 28 Broy./Diag. 0.40E+00 7.1 0.00006011 -4911.5301797573 -4.40E-04 29 Broy./Diag. 0.40E+00 7.4 0.00009147 -4911.5299298211 2.50E-04 30 Broy./Diag. 0.40E+00 7.5 0.00008173 -4911.5297832897 1.47E-04 31 Broy./Diag. 0.40E+00 7.3 0.00003756 -4911.5300286461 -2.45E-04 32 Broy./Diag. 0.40E+00 7.1 0.00004772 -4911.5299068480 1.22E-04 33 Broy./Diag. 0.40E+00 7.1 0.00004656 -4911.5300358623 -1.29E-04 34 Broy./Diag. 0.40E+00 7.1 0.00003102 -4911.5298720208 1.64E-04 35 Broy./Diag. 0.40E+00 7.3 0.00004442 -4911.5299723093 -1.00E-04 36 Broy./Diag. 0.40E+00 7.7 0.00005167 -4911.5300086251 -3.63E-05 37 Broy./Diag. 0.40E+00 7.1 0.00002890 -4911.5298745996 1.34E-04 38 Broy./Diag. 0.40E+00 7.4 0.00003075 -4911.5299801551 -1.06E-04 39 Broy./Diag. 0.40E+00 6.9 0.00003001 -4911.5298790058 1.01E-04 40 Broy./Diag. 0.40E+00 6.9 0.00001417 -4911.5299752620 -9.63E-05 41 Broy./Diag. 0.40E+00 7.0 0.00001770 -4911.5299350719 4.02E-05 42 Broy./Diag. 0.40E+00 7.1 0.00002324 -4911.5299278126 7.26E-06 43 Broy./Diag. 0.40E+00 7.3 0.00001587 -4911.5299753974 -4.76E-05 44 Broy./Diag. 0.40E+00 7.3 0.00001460 -4911.5299129161 6.25E-05 45 Broy./Diag. 0.40E+00 6.7 0.00001830 -4911.5299737541 -6.08E-05 46 Broy./Diag. 0.40E+00 7.1 0.00001084 -4911.5299196887 5.41E-05 47 Broy./Diag. 0.40E+00 7.3 0.00001145 -4911.5299433551 -2.37E-05 48 Broy./Diag. 0.40E+00 7.4 0.00001381 -4911.5299454745 -2.12E-06 49 Broy./Diag. 0.40E+00 7.1 0.00000901 -4911.5299218573 2.36E-05 50 Broy./Diag. 0.40E+00 7.1 0.00000694 -4911.5299586286 -3.68E-05 51 Broy./Diag. 0.40E+00 7.1 0.00000855 -4911.5299232614 3.54E-05 52 Broy./Diag. 0.40E+00 7.3 0.00000543 -4911.5299469615 -2.37E-05 53 Broy./Diag. 0.40E+00 7.3 0.00000637 -4911.5299396445 7.32E-06 54 Broy./Diag. 0.40E+00 7.3 0.00000855 -4911.5299395238 1.21E-07 55 Broy./Diag. 0.40E+00 6.9 0.00000630 -4911.5299503302 -1.08E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000446 -4911.5299251541 2.52E-05 57 Broy./Diag. 0.40E+00 6.9 0.00000554 -4911.5299527198 -2.76E-05 58 Broy./Diag. 0.40E+00 7.1 0.00000330 -4911.5299378054 1.49E-05 59 Broy./Diag. 0.40E+00 7.4 0.00000306 -4911.5299415780 -3.77E-06 60 Broy./Diag. 0.40E+00 7.3 0.00000413 -4911.5299410287 5.49E-07 61 Broy./Diag. 0.40E+00 7.3 0.00000319 -4911.5299375660 3.46E-06 62 Broy./Diag. 0.40E+00 7.5 0.00000244 -4911.5299497532 -1.22E-05 63 Broy./Diag. 0.40E+00 7.3 0.00000342 -4911.5299330895 1.67E-05 64 Broy./Diag. 0.40E+00 7.3 0.00000226 -4911.5299433063 -1.02E-05 65 Broy./Diag. 0.40E+00 7.3 0.00000213 -4911.5299416006 1.71E-06 66 Broy./Diag. 0.40E+00 7.1 0.00000270 -4911.5299425377 -9.37E-07 67 Broy./Diag. 0.40E+00 7.5 0.00000192 -4911.5299443039 -1.77E-06 68 Broy./Diag. 0.40E+00 7.1 0.00000109 -4911.5299370632 7.24E-06 69 Broy./Diag. 0.40E+00 7.1 0.00000177 -4911.5299461322 -9.07E-06 70 Broy./Diag. 0.40E+00 7.3 0.00000128 -4911.5299409304 5.20E-06 71 Broy./Diag. 0.40E+00 7.6 0.00000110 -4911.5299421476 -1.22E-06 72 Broy./Diag. 0.40E+00 7.7 0.00000167 -4911.5299417933 3.54E-07 73 Broy./Diag. 0.40E+00 7.3 0.00000134 -4911.5299410656 7.28E-07 74 Broy./Diag. 0.40E+00 7.3 0.00000068 -4911.5299458109 -4.75E-06 *** SCF run converged in 74 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008241840498 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.54488937460337 Hartree energy: 1781.61934272723374 Exchange-correlation energy: -779.36515580956711 Electronic entropic energy: -0.23868197509317 Fermi energy: 0.08670611319887 Total energy: -4911.52994581086568 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.529943653987175 MD| *************************************************************************** MD| Step number 1269 MD| Time [fs] 2538.000000 MD| Conserved quantity [hartree] -0.491116225694E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 540.652521 587.754701 MD| Energy drift per atom [K] 0.326647494614E+03 0.270008223438E+03 MD| Potential energy [hartree] -0.491152994365E+04 -0.491156155603E+04 MD| Kinetic energy [hartree] 0.367686711136E+00 0.372030725337E+00 MD| Temperature [K] 979.798665 991.374441 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.02522630 -4911.5289072208 -4.91E+03 2 Broy./Diag. 0.40E+00 6.9 0.03247458 -4911.5711144622 -4.22E-02 3 Broy./Diag. 0.40E+00 7.1 0.04431983 -4911.4336845429 1.37E-01 4 Broy./Diag. 0.40E+00 7.7 0.03784722 -4911.5451203596 -1.11E-01 5 Broy./Diag. 0.40E+00 7.5 0.01677709 -4911.5717318445 -2.66E-02 6 Broy./Diag. 0.40E+00 6.7 0.00604748 -4911.5102044146 6.15E-02 7 Broy./Diag. 0.40E+00 7.1 0.00506924 -4911.5383882108 -2.82E-02 8 Broy./Diag. 0.40E+00 7.1 0.00327664 -4911.5252298474 1.32E-02 9 Broy./Diag. 0.40E+00 7.1 0.00163767 -4911.5385171545 -1.33E-02 10 Broy./Diag. 0.40E+00 7.4 0.00201221 -4911.5283503677 1.02E-02 11 Broy./Diag. 0.40E+00 7.1 0.00185307 -4911.5280885739 2.62E-04 12 Broy./Diag. 0.40E+00 6.9 0.00065723 -4911.5325294416 -4.44E-03 13 Broy./Diag. 0.40E+00 7.1 0.00042889 -4911.5297591245 2.77E-03 14 Broy./Diag. 0.40E+00 7.1 0.00043418 -4911.5313032228 -1.54E-03 15 Broy./Diag. 0.40E+00 7.3 0.00026810 -4911.5299910660 1.31E-03 16 Broy./Diag. 0.40E+00 6.7 0.00027026 -4911.5312812426 -1.29E-03 17 Broy./Diag. 0.40E+00 7.2 0.00041486 -4911.5309080118 3.73E-04 18 Broy./Diag. 0.40E+00 7.3 0.00027753 -4911.5299725019 9.36E-04 19 Broy./Diag. 0.40E+00 7.1 0.00018831 -4911.5308917479 -9.19E-04 20 Broy./Diag. 0.40E+00 7.3 0.00024243 -4911.5302223262 6.69E-04 21 Broy./Diag. 0.40E+00 7.9 0.00015068 -4911.5310082524 -7.86E-04 22 Broy./Diag. 0.40E+00 7.0 0.00009268 -4911.5303717684 6.36E-04 23 Broy./Diag. 0.40E+00 7.5 0.00016495 -4911.5305176458 -1.46E-04 24 Broy./Diag. 0.40E+00 6.9 0.00012321 -4911.5308769826 -3.59E-04 25 Broy./Diag. 0.40E+00 7.0 0.00006259 -4911.5305363928 3.41E-04 26 Broy./Diag. 0.40E+00 7.2 0.00011235 -4911.5307208101 -1.84E-04 27 Broy./Diag. 0.40E+00 7.5 0.00008967 -4911.5303307563 3.90E-04 28 Broy./Diag. 0.40E+00 7.2 0.00004905 -4911.5306944640 -3.64E-04 29 Broy./Diag. 0.40E+00 6.9 0.00009425 -4911.5306452509 4.92E-05 30 Broy./Diag. 0.40E+00 7.1 0.00007520 -4911.5304401495 2.05E-04 31 Broy./Diag. 0.40E+00 6.9 0.00003212 -4911.5306119128 -1.72E-04 32 Broy./Diag. 0.40E+00 7.0 0.00004696 -4911.5305287768 8.31E-05 33 Broy./Diag. 0.40E+00 7.3 0.00003726 -4911.5307049071 -1.76E-04 34 Broy./Diag. 0.40E+00 7.1 0.00002297 -4911.5305412032 1.64E-04 35 Broy./Diag. 0.40E+00 7.3 0.00004086 -4911.5305469837 -5.78E-06 36 Broy./Diag. 0.40E+00 7.5 0.00004232 -4911.5306461191 -9.91E-05 37 Broy./Diag. 0.40E+00 7.3 0.00002260 -4911.5305667397 7.94E-05 38 Broy./Diag. 0.40E+00 7.1 0.00002871 -4911.5306133051 -4.66E-05 39 Broy./Diag. 0.40E+00 7.1 0.00002442 -4911.5305089771 1.04E-04 40 Broy./Diag. 0.40E+00 7.1 0.00001365 -4911.5306202944 -1.11E-04 41 Broy./Diag. 0.40E+00 6.9 0.00001918 -4911.5306214895 -1.20E-06 42 Broy./Diag. 0.40E+00 6.7 0.00001938 -4911.5305693634 5.21E-05 43 Broy./Diag. 0.40E+00 7.1 0.00001164 -4911.5305998416 -3.05E-05 44 Broy./Diag. 0.40E+00 7.5 0.00001346 -4911.5305810729 1.88E-05 45 Broy./Diag. 0.40E+00 7.3 0.00001311 -4911.5306313438 -5.03E-05 46 Broy./Diag. 0.40E+00 7.3 0.00000876 -4911.5305699037 6.14E-05 47 Broy./Diag. 0.40E+00 7.2 0.00001192 -4911.5305748060 -4.90E-06 48 Broy./Diag. 0.40E+00 7.2 0.00001256 -4911.5306129909 -3.82E-05 49 Broy./Diag. 0.40E+00 6.8 0.00000724 -4911.5305955322 1.75E-05 50 Broy./Diag. 0.40E+00 7.3 0.00000726 -4911.5306044205 -8.89E-06 51 Broy./Diag. 0.40E+00 7.1 0.00000666 -4911.5305775293 2.69E-05 52 Broy./Diag. 0.40E+00 7.3 0.00000427 -4911.5306093961 -3.19E-05 53 Broy./Diag. 0.40E+00 7.6 0.00000612 -4911.5306058859 3.51E-06 54 Broy./Diag. 0.40E+00 7.3 0.00000692 -4911.5305855556 2.03E-05 55 Broy./Diag. 0.40E+00 7.7 0.00000453 -4911.5305977264 -1.22E-05 56 Broy./Diag. 0.40E+00 7.1 0.00000469 -4911.5305943558 3.37E-06 57 Broy./Diag. 0.40E+00 7.1 0.00000435 -4911.5306119495 -1.76E-05 58 Broy./Diag. 0.40E+00 6.9 0.00000273 -4911.5305917094 2.02E-05 59 Broy./Diag. 0.40E+00 7.1 0.00000329 -4911.5305962632 -4.55E-06 60 Broy./Diag. 0.40E+00 6.9 0.00000380 -4911.5306076445 -1.14E-05 61 Broy./Diag. 0.40E+00 7.3 0.00000231 -4911.5306008056 6.84E-06 62 Broy./Diag. 0.40E+00 7.3 0.00000242 -4911.5306026577 -1.85E-06 63 Broy./Diag. 0.40E+00 7.1 0.00000246 -4911.5305941492 8.51E-06 64 Broy./Diag. 0.40E+00 7.0 0.00000164 -4911.5306062376 -1.21E-05 65 Broy./Diag. 0.40E+00 7.3 0.00000194 -4911.5306030704 3.17E-06 66 Broy./Diag. 0.40E+00 7.1 0.00000251 -4911.5305969611 6.11E-06 67 Broy./Diag. 0.40E+00 7.0 0.00000156 -4911.5306024475 -5.49E-06 68 Broy./Diag. 0.40E+00 7.3 0.00000132 -4911.5306012729 1.17E-06 69 Broy./Diag. 0.40E+00 7.3 0.00000135 -4911.5306058174 -4.54E-06 70 Broy./Diag. 0.40E+00 7.3 0.00000089 -4911.5305996969 6.12E-06 *** SCF run converged in 70 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008241269925 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.56315941134017 Hartree energy: 1781.60605512193433 Exchange-correlation energy: -779.37077987216378 Electronic entropic energy: -0.23869427552844 Fermi energy: 0.08673526466590 Total energy: -4911.53059969686819 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.530604416971073 MD| *************************************************************************** MD| Step number 1270 MD| Time [fs] 2540.000000 MD| Conserved quantity [hartree] -0.491116310750E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 510.974816 587.694244 MD| Energy drift per atom [K] 0.324880494796E+03 0.270051429951E+03 MD| Potential energy [hartree] -0.491153060442E+04 -0.491156153166E+04 MD| Kinetic energy [hartree] 0.367496918276E+00 0.372027155411E+00 MD| Temperature [K] 979.292911 991.364928 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.02486999 -4911.5286957801 -4.91E+03 2 Broy./Diag. 0.40E+00 7.3 0.02926565 -4911.5734681406 -4.48E-02 3 Broy./Diag. 0.40E+00 7.6 0.03769119 -4911.4042026282 1.69E-01 4 Broy./Diag. 0.40E+00 6.9 0.02969250 -4911.5853568523 -1.81E-01 5 Broy./Diag. 0.40E+00 7.3 0.01674570 -4911.5609815978 2.44E-02 6 Broy./Diag. 0.40E+00 6.8 0.00847558 -4911.5065807587 5.44E-02 7 Broy./Diag. 0.40E+00 7.7 0.00525056 -4911.5423814317 -3.58E-02 8 Broy./Diag. 0.40E+00 8.1 0.00256669 -4911.5252323090 1.71E-02 9 Broy./Diag. 0.40E+00 7.5 0.00149668 -4911.5367232718 -1.15E-02 10 Broy./Diag. 0.40E+00 7.3 0.00164394 -4911.5267682008 9.96E-03 11 Broy./Diag. 0.40E+00 7.3 0.00169440 -4911.5295369601 -2.77E-03 12 Broy./Diag. 0.40E+00 7.3 0.00086700 -4911.5325009306 -2.96E-03 13 Broy./Diag. 0.40E+00 6.7 0.00048908 -4911.5289275668 3.57E-03 14 Broy./Diag. 0.40E+00 7.4 0.00038882 -4911.5310105050 -2.08E-03 15 Broy./Diag. 0.40E+00 6.9 0.00021647 -4911.5298351302 1.18E-03 16 Broy./Diag. 0.40E+00 7.1 0.00024172 -4911.5309927706 -1.16E-03 17 Broy./Diag. 0.40E+00 7.9 0.00035691 -4911.5302726367 7.20E-04 18 Broy./Diag. 0.40E+00 7.3 0.00030467 -4911.5297923084 4.80E-04 19 Broy./Diag. 0.40E+00 7.3 0.00021908 -4911.5308521066 -1.06E-03 20 Broy./Diag. 0.40E+00 7.1 0.00021210 -4911.5299473998 9.05E-04 21 Broy./Diag. 0.40E+00 7.1 0.00011927 -4911.5306378198 -6.90E-04 22 Broy./Diag. 0.40E+00 7.1 0.00009630 -4911.5301166787 5.21E-04 23 Broy./Diag. 0.40E+00 7.3 0.00014350 -4911.5304126790 -2.96E-04 24 Broy./Diag. 0.40E+00 7.2 0.00013172 -4911.5305818306 -1.69E-04 25 Broy./Diag. 0.40E+00 7.1 0.00008359 -4911.5301998700 3.82E-04 26 Broy./Diag. 0.40E+00 6.9 0.00009877 -4911.5305262598 -3.26E-04 27 Broy./Diag. 0.40E+00 7.0 0.00007237 -4911.5301692944 3.57E-04 28 Broy./Diag. 0.40E+00 7.4 0.00005302 -4911.5304698756 -3.01E-04 29 Broy./Diag. 0.40E+00 7.1 0.00008108 -4911.5303537543 1.16E-04 30 Broy./Diag. 0.40E+00 7.1 0.00007669 -4911.5302674939 8.63E-05 31 Broy./Diag. 0.40E+00 6.9 0.00004404 -4911.5304530823 -1.86E-04 32 Broy./Diag. 0.40E+00 7.1 0.00004111 -4911.5302991361 1.54E-04 33 Broy./Diag. 0.40E+00 7.8 0.00002963 -4911.5304730697 -1.74E-04 34 Broy./Diag. 0.40E+00 6.9 0.00002340 -4911.5303471054 1.26E-04 35 Broy./Diag. 0.40E+00 7.1 0.00003477 -4911.5303808201 -3.37E-05 36 Broy./Diag. 0.40E+00 7.1 0.00004211 -4911.5304257404 -4.49E-05 37 Broy./Diag. 0.40E+00 7.7 0.00002973 -4911.5303480060 7.77E-05 38 Broy./Diag. 0.40E+00 7.1 0.00002608 -4911.5304422017 -9.42E-05 39 Broy./Diag. 0.40E+00 7.3 0.00001962 -4911.5303331080 1.09E-04 40 Broy./Diag. 0.40E+00 7.1 0.00001334 -4911.5304233733 -9.03E-05 41 Broy./Diag. 0.40E+00 6.9 0.00001626 -4911.5304145941 8.78E-06 42 Broy./Diag. 0.40E+00 7.1 0.00001884 -4911.5303913795 2.32E-05 43 Broy./Diag. 0.40E+00 6.9 0.00001482 -4911.5304184227 -2.70E-05 44 Broy./Diag. 0.40E+00 7.5 0.00001238 -4911.5303781768 4.02E-05 45 Broy./Diag. 0.40E+00 7.0 0.00001022 -4911.5304369003 -5.87E-05 46 Broy./Diag. 0.40E+00 7.1 0.00000817 -4911.5303880107 4.89E-05 47 Broy./Diag. 0.40E+00 7.2 0.00001006 -4911.5303960456 -8.03E-06 48 Broy./Diag. 0.40E+00 7.2 0.00001185 -4911.5304168006 -2.08E-05 49 Broy./Diag. 0.40E+00 7.1 0.00000879 -4911.5304045386 1.23E-05 50 Broy./Diag. 0.40E+00 7.1 0.00000689 -4911.5304256768 -2.11E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000507 -4911.5303933065 3.24E-05 52 Broy./Diag. 0.40E+00 7.1 0.00000357 -4911.5304193110 -2.60E-05 53 Broy./Diag. 0.40E+00 6.9 0.00000497 -4911.5304169860 2.32E-06 54 Broy./Diag. 0.40E+00 7.3 0.00000640 -4911.5304065550 1.04E-05 55 Broy./Diag. 0.40E+00 7.1 0.00000541 -4911.5304142638 -7.71E-06 56 Broy./Diag. 0.40E+00 7.1 0.00000460 -4911.5304045495 9.71E-06 57 Broy./Diag. 0.40E+00 7.7 0.00000342 -4911.5304270427 -2.25E-05 58 Broy./Diag. 0.40E+00 7.1 0.00000221 -4911.5304104724 1.66E-05 59 Broy./Diag. 0.40E+00 6.9 0.00000266 -4911.5304136022 -3.13E-06 60 Broy./Diag. 0.40E+00 6.7 0.00000335 -4911.5304196538 -6.05E-06 61 Broy./Diag. 0.40E+00 6.9 0.00000258 -4911.5304162109 3.44E-06 62 Broy./Diag. 0.40E+00 7.1 0.00000240 -4911.5304209201 -4.71E-06 63 Broy./Diag. 0.40E+00 7.1 0.00000204 -4911.5304095275 1.14E-05 64 Broy./Diag. 0.40E+00 7.3 0.00000126 -4911.5304203472 -1.08E-05 65 Broy./Diag. 0.40E+00 7.8 0.00000160 -4911.5304185021 1.85E-06 66 Broy./Diag. 0.40E+00 7.1 0.00000226 -4911.5304157662 2.74E-06 67 Broy./Diag. 0.40E+00 9.8 0.00000171 -4911.5304187352 -2.97E-06 68 Broy./Diag. 0.40E+00 7.2 0.00000128 -4911.5304159392 2.80E-06 69 Broy./Diag. 0.40E+00 9.9 0.00000111 -4911.5304221570 -6.22E-06 70 Broy./Diag. 0.40E+00 8.3 0.00000073 -4911.5304169516 5.21E-06 *** SCF run converged in 70 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008241738866 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.58253744305694 Hartree energy: 1781.59267234216350 Exchange-correlation energy: -779.37655827089384 Electronic entropic energy: -0.23872838439397 Fermi energy: 0.08676125768510 Total energy: -4911.53041695160118 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.530421044488321 MD| *************************************************************************** MD| Step number 1271 MD| Time [fs] 2542.000000 MD| Conserved quantity [hartree] -0.491115756384E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 518.419062 587.639740 MD| Energy drift per atom [K] 0.336397254484E+03 0.270103629656E+03 MD| Potential energy [hartree] -0.491153042104E+04 -0.491156150718E+04 MD| Kinetic energy [hartree] 0.372857206388E+00 0.372027808480E+00 MD| Temperature [K] 993.576819 991.366669 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.0 0.02214944 -4911.5276008541 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.02890901 -4911.5857319162 -5.81E-02 3 Broy./Diag. 0.40E+00 7.5 0.03373108 -4911.3884396638 1.97E-01 4 Broy./Diag. 0.40E+00 7.7 0.02664140 -4911.6001463820 -2.12E-01 5 Broy./Diag. 0.40E+00 7.3 0.01680597 -4911.5602245906 3.99E-02 6 Broy./Diag. 0.40E+00 10.3 0.00830432 -4911.5045026647 5.57E-02 7 Broy./Diag. 0.40E+00 7.2 0.00504865 -4911.5391504832 -3.46E-02 8 Broy./Diag. 0.40E+00 8.0 0.00273189 -4911.5251609202 1.40E-02 9 Broy./Diag. 0.40E+00 11.0 0.00145681 -4911.5360179651 -1.09E-02 10 Broy./Diag. 0.40E+00 7.5 0.00142323 -4911.5253043028 1.07E-02 11 Broy./Diag. 0.40E+00 7.0 0.00160041 -4911.5294134825 -4.11E-03 12 Broy./Diag. 0.40E+00 7.7 0.00086626 -4911.5318431866 -2.43E-03 13 Broy./Diag. 0.40E+00 7.8 0.00043552 -4911.5280064965 3.84E-03 14 Broy./Diag. 0.40E+00 8.9 0.00039291 -4911.5297610648 -1.75E-03 15 Broy./Diag. 0.40E+00 8.5 0.00022050 -4911.5288538958 9.07E-04 16 Broy./Diag. 0.40E+00 7.7 0.00020620 -4911.5301563074 -1.30E-03 17 Broy./Diag. 0.40E+00 10.7 0.00034250 -4911.5290738272 1.08E-03 18 Broy./Diag. 0.40E+00 7.5 0.00031448 -4911.5287421378 3.32E-04 19 Broy./Diag. 0.40E+00 7.1 0.00021376 -4911.5299625244 -1.22E-03 20 Broy./Diag. 0.40E+00 6.9 0.00021493 -4911.5290457632 9.17E-04 21 Broy./Diag. 0.40E+00 7.5 0.00011853 -4911.5295617748 -5.16E-04 22 Broy./Diag. 0.40E+00 7.1 0.00008031 -4911.5290007463 5.61E-04 23 Broy./Diag. 0.40E+00 6.9 0.00013473 -4911.5294591174 -4.58E-04 24 Broy./Diag. 0.40E+00 6.9 0.00013000 -4911.5295555081 -9.64E-05 25 Broy./Diag. 0.40E+00 7.1 0.00008092 -4911.5290950311 4.60E-04 26 Broy./Diag. 0.40E+00 8.1 0.00010305 -4911.5294362943 -3.41E-04 27 Broy./Diag. 0.40E+00 7.2 0.00007804 -4911.5291695459 2.67E-04 28 Broy./Diag. 0.40E+00 6.9 0.00004491 -4911.5294660594 -2.97E-04 29 Broy./Diag. 0.40E+00 7.3 0.00007498 -4911.5292237705 2.42E-04 30 Broy./Diag. 0.40E+00 7.0 0.00007519 -4911.5291827659 4.10E-05 31 Broy./Diag. 0.40E+00 6.7 0.00004174 -4911.5294202410 -2.37E-04 32 Broy./Diag. 0.40E+00 7.3 0.00003866 -4911.5292497425 1.70E-04 33 Broy./Diag. 0.40E+00 7.4 0.00002992 -4911.5293678145 -1.18E-04 34 Broy./Diag. 0.40E+00 7.3 0.00002019 -4911.5292607566 1.07E-04 35 Broy./Diag. 0.40E+00 6.9 0.00003199 -4911.5293490301 -8.83E-05 36 Broy./Diag. 0.40E+00 6.8 0.00004108 -4911.5293545561 -5.53E-06 37 Broy./Diag. 0.40E+00 6.8 0.00002906 -4911.5292429616 1.12E-04 38 Broy./Diag. 0.40E+00 7.5 0.00002553 -4911.5293532450 -1.10E-04 39 Broy./Diag. 0.40E+00 6.9 0.00002060 -4911.5292708029 8.24E-05 40 Broy./Diag. 0.40E+00 6.9 0.00001114 -4911.5293478898 -7.71E-05 41 Broy./Diag. 0.40E+00 7.3 0.00001365 -4911.5293099236 3.80E-05 42 Broy./Diag. 0.40E+00 7.1 0.00001747 -4911.5293053265 4.60E-06 43 Broy./Diag. 0.40E+00 7.7 0.00001381 -4911.5293442830 -3.90E-05 44 Broy./Diag. 0.40E+00 7.1 0.00001102 -4911.5292980699 4.62E-05 45 Broy./Diag. 0.40E+00 7.0 0.00001077 -4911.5293400474 -4.20E-05 46 Broy./Diag. 0.40E+00 7.3 0.00000756 -4911.5292985170 4.15E-05 47 Broy./Diag. 0.40E+00 7.1 0.00000863 -4911.5293206661 -2.21E-05 48 Broy./Diag. 0.40E+00 6.7 0.00001094 -4911.5293281061 -7.44E-06 49 Broy./Diag. 0.40E+00 6.7 0.00000823 -4911.5293083614 1.97E-05 50 Broy./Diag. 0.40E+00 7.3 0.00000591 -4911.5293326632 -2.43E-05 51 Broy./Diag. 0.40E+00 6.7 0.00000492 -4911.5293084993 2.42E-05 52 Broy./Diag. 0.40E+00 7.5 0.00000314 -4911.5293284983 -2.00E-05 53 Broy./Diag. 0.40E+00 7.4 0.00000409 -4911.5293217172 6.78E-06 54 Broy./Diag. 0.40E+00 7.3 0.00000586 -4911.5293165349 5.18E-06 55 Broy./Diag. 0.40E+00 7.3 0.00000514 -4911.5293257201 -9.19E-06 56 Broy./Diag. 0.40E+00 7.1 0.00000396 -4911.5293140766 1.16E-05 57 Broy./Diag. 0.40E+00 6.5 0.00000346 -4911.5293321323 -1.81E-05 58 Broy./Diag. 0.40E+00 7.3 0.00000230 -4911.5293183653 1.38E-05 59 Broy./Diag. 0.40E+00 7.3 0.00000203 -4911.5293223647 -4.00E-06 60 Broy./Diag. 0.40E+00 7.5 0.00000276 -4911.5293258523 -3.49E-06 61 Broy./Diag. 0.40E+00 7.0 0.00000229 -4911.5293222252 3.63E-06 62 Broy./Diag. 0.40E+00 7.3 0.00000197 -4911.5293267911 -4.57E-06 63 Broy./Diag. 0.40E+00 7.0 0.00000197 -4911.5293174216 9.37E-06 64 Broy./Diag. 0.40E+00 7.3 0.00000142 -4911.5293260419 -8.62E-06 65 Broy./Diag. 0.40E+00 6.8 0.00000129 -4911.5293242907 1.75E-06 66 Broy./Diag. 0.40E+00 7.1 0.00000191 -4911.5293222585 2.03E-06 67 Broy./Diag. 0.40E+00 7.1 0.00000154 -4911.5293247733 -2.51E-06 68 Broy./Diag. 0.40E+00 7.1 0.00000099 -4911.5293220740 2.70E-06 *** SCF run converged in 68 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008243822795 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.60980944383755 Hartree energy: 1781.57469736215990 Exchange-correlation energy: -779.38469607488605 Electronic entropic energy: -0.23879276773320 Fermi energy: 0.08679509798770 Total energy: -4911.52932207397953 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.529325476006306 MD| *************************************************************************** MD| Step number 1272 MD| Time [fs] 2544.000000 MD| Conserved quantity [hartree] -0.491115816755E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 511.175516 587.579627 MD| Energy drift per atom [K] 0.335143055859E+03 0.270154761280E+03 MD| Potential energy [hartree] -0.491152932548E+04 -0.491156148188E+04 MD| Kinetic energy [hartree] 0.371157921958E+00 0.372027124607E+00 MD| Temperature [K] 989.048626 991.364846 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.4 0.02031390 -4911.5256902006 -4.91E+03 2 Broy./Diag. 0.40E+00 7.5 0.03782749 -4911.6073047626 -8.16E-02 3 Broy./Diag. 0.40E+00 7.5 0.05665722 -4911.3826268006 2.25E-01 4 Broy./Diag. 0.40E+00 7.5 0.04536439 -4911.5494805991 -1.67E-01 5 Broy./Diag. 0.40E+00 7.5 0.01828891 -4911.6015797857 -5.21E-02 6 Broy./Diag. 0.40E+00 6.9 0.00534202 -4911.4993506702 1.02E-01 7 Broy./Diag. 0.40E+00 6.8 0.00381076 -4911.5323147786 -3.30E-02 8 Broy./Diag. 0.40E+00 7.3 0.00316117 -4911.5272894349 5.03E-03 9 Broy./Diag. 0.40E+00 7.5 0.00185445 -4911.5358574092 -8.57E-03 10 Broy./Diag. 0.40E+00 7.1 0.00216560 -4911.5251836758 1.07E-02 11 Broy./Diag. 0.40E+00 7.0 0.00195948 -4911.5257763195 -5.93E-04 12 Broy./Diag. 0.40E+00 7.1 0.00059169 -4911.5309170328 -5.14E-03 13 Broy./Diag. 0.40E+00 6.9 0.00027374 -4911.5267969156 4.12E-03 14 Broy./Diag. 0.40E+00 7.1 0.00033737 -4911.5279893341 -1.19E-03 15 Broy./Diag. 0.40E+00 7.4 0.00031879 -4911.5275898412 3.99E-04 16 Broy./Diag. 0.40E+00 7.5 0.00025546 -4911.5289153746 -1.33E-03 17 Broy./Diag. 0.40E+00 7.4 0.00040827 -4911.5279448885 9.70E-04 18 Broy./Diag. 0.40E+00 7.1 0.00028055 -4911.5269399464 1.00E-03 19 Broy./Diag. 0.40E+00 7.3 0.00013693 -4911.5283440053 -1.40E-03 20 Broy./Diag. 0.40E+00 7.1 0.00017540 -4911.5276590202 6.85E-04 21 Broy./Diag. 0.40E+00 6.9 0.00015235 -4911.5279407727 -2.82E-04 22 Broy./Diag. 0.40E+00 7.1 0.00009399 -4911.5273492611 5.92E-04 23 Broy./Diag. 0.40E+00 7.0 0.00015809 -4911.5276968902 -3.48E-04 24 Broy./Diag. 0.40E+00 7.0 0.00011592 -4911.5280885817 -3.92E-04 25 Broy./Diag. 0.40E+00 7.3 0.00005021 -4911.5275582494 5.30E-04 26 Broy./Diag. 0.40E+00 7.3 0.00008356 -4911.5277076452 -1.49E-04 27 Broy./Diag. 0.40E+00 7.3 0.00008847 -4911.5275292451 1.78E-04 28 Broy./Diag. 0.40E+00 7.3 0.00006196 -4911.5278146152 -2.85E-04 29 Broy./Diag. 0.40E+00 7.5 0.00009054 -4911.5276229373 1.92E-04 30 Broy./Diag. 0.40E+00 6.9 0.00007143 -4911.5273886712 2.34E-04 31 Broy./Diag. 0.40E+00 7.3 0.00002566 -4911.5276574946 -2.69E-04 32 Broy./Diag. 0.40E+00 8.1 0.00003168 -4911.5275839040 7.36E-05 33 Broy./Diag. 0.40E+00 7.3 0.00003371 -4911.5276536734 -6.98E-05 34 Broy./Diag. 0.40E+00 7.0 0.00003101 -4911.5275129235 1.41E-04 35 Broy./Diag. 0.40E+00 7.2 0.00004250 -4911.5275763364 -6.34E-05 36 Broy./Diag. 0.40E+00 6.6 0.00004281 -4911.5276576426 -8.13E-05 37 Broy./Diag. 0.40E+00 7.1 0.00002019 -4911.5275103970 1.47E-04 38 Broy./Diag. 0.40E+00 7.3 0.00001952 -4911.5275540266 -4.36E-05 39 Broy./Diag. 0.40E+00 6.9 0.00002150 -4911.5274965074 5.75E-05 40 Broy./Diag. 0.40E+00 7.5 0.00001647 -4911.5275871394 -9.06E-05 41 Broy./Diag. 0.40E+00 7.4 0.00001783 -4911.5275548524 3.23E-05 42 Broy./Diag. 0.40E+00 7.2 0.00001914 -4911.5275111068 4.37E-05 43 Broy./Diag. 0.40E+00 6.9 0.00001092 -4911.5275663079 -5.52E-05 44 Broy./Diag. 0.40E+00 7.1 0.00000957 -4911.5275372339 2.91E-05 45 Broy./Diag. 0.40E+00 7.0 0.00001204 -4911.5275635694 -2.63E-05 46 Broy./Diag. 0.40E+00 6.9 0.00001089 -4911.5275088017 5.48E-05 47 Broy./Diag. 0.40E+00 7.1 0.00001158 -4911.5275246968 -1.59E-05 48 Broy./Diag. 0.40E+00 7.5 0.00001182 -4911.5275516147 -2.69E-05 49 Broy./Diag. 0.40E+00 7.7 0.00000667 -4911.5275194180 3.22E-05 50 Broy./Diag. 0.40E+00 7.2 0.00000479 -4911.5275340513 -1.46E-05 51 Broy./Diag. 0.40E+00 6.7 0.00000594 -4911.5275153056 1.87E-05 52 Broy./Diag. 0.40E+00 7.5 0.00000540 -4911.5275404072 -2.51E-05 53 Broy./Diag. 0.40E+00 7.5 0.00000628 -4911.5275299741 1.04E-05 54 Broy./Diag. 0.40E+00 6.9 0.00000683 -4911.5275143803 1.56E-05 55 Broy./Diag. 0.40E+00 7.1 0.00000446 -4911.5275296564 -1.53E-05 56 Broy./Diag. 0.40E+00 6.8 0.00000324 -4911.5275188895 1.08E-05 57 Broy./Diag. 0.40E+00 7.8 0.00000346 -4911.5275325101 -1.36E-05 58 Broy./Diag. 0.40E+00 7.1 0.00000310 -4911.5275162911 1.62E-05 59 Broy./Diag. 0.40E+00 7.1 0.00000331 -4911.5275207918 -4.50E-06 60 Broy./Diag. 0.40E+00 7.2 0.00000356 -4911.5275281226 -7.33E-06 61 Broy./Diag. 0.40E+00 7.0 0.00000232 -4911.5275195400 8.58E-06 62 Broy./Diag. 0.40E+00 7.1 0.00000179 -4911.5275245155 -4.98E-06 63 Broy./Diag. 0.40E+00 7.6 0.00000205 -4911.5275156724 8.84E-06 64 Broy./Diag. 0.40E+00 7.3 0.00000195 -4911.5275247875 -9.12E-06 65 Broy./Diag. 0.40E+00 6.9 0.00000202 -4911.5275215934 3.19E-06 66 Broy./Diag. 0.40E+00 7.1 0.00000226 -4911.5275170568 4.54E-06 67 Broy./Diag. 0.40E+00 7.3 0.00000145 -4911.5275218343 -4.78E-06 68 Broy./Diag. 0.40E+00 7.1 0.00000099 -4911.5275180985 3.74E-06 *** SCF run converged in 68 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999974 -0.0000000026 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008248697051 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.65196277902760 Hartree energy: 1781.54750487269530 Exchange-correlation energy: -779.39781185571144 Electronic entropic energy: -0.23883390590481 Fermi energy: 0.08685167856168 Total energy: -4911.52751809853999 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.527518159877218 MD| *************************************************************************** MD| Step number 1273 MD| Time [fs] 2546.000000 MD| Conserved quantity [hartree] -0.491114501483E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 498.172034 587.509393 MD| Energy drift per atom [K] 0.362467384204E+03 0.270227277088E+03 MD| Potential energy [hartree] -0.491152751816E+04 -0.491156145520E+04 MD| Kinetic energy [hartree] 0.382503333371E+00 0.372035354150E+00 MD| Temperature [K] 1019.281480 991.386776 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.2 0.01888663 -4911.5227911324 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.04437662 -4911.6300908416 -1.07E-01 3 Broy./Diag. 0.40E+00 6.4 0.04272113 -4911.3104629105 3.20E-01 4 Broy./Diag. 0.40E+00 7.3 0.03783235 -4911.5895373176 -2.79E-01 5 Broy./Diag. 0.40E+00 7.4 0.02116416 -4911.5919705470 -2.43E-03 6 Broy./Diag. 0.40E+00 7.1 0.00770429 -4911.4963514601 9.56E-02 7 Broy./Diag. 0.40E+00 7.5 0.00516010 -4911.5313318542 -3.50E-02 8 Broy./Diag. 0.40E+00 7.4 0.00289648 -4911.5243721672 6.96E-03 9 Broy./Diag. 0.40E+00 6.9 0.00187157 -4911.5344553839 -1.01E-02 10 Broy./Diag. 0.40E+00 7.3 0.00201947 -4911.5204262585 1.40E-02 11 Broy./Diag. 0.40E+00 6.8 0.00209865 -4911.5240059500 -3.58E-03 12 Broy./Diag. 0.40E+00 7.1 0.00095019 -4911.5294249034 -5.42E-03 13 Broy./Diag. 0.40E+00 7.5 0.00048832 -4911.5240973183 5.33E-03 14 Broy./Diag. 0.40E+00 7.0 0.00038572 -4911.5253277376 -1.23E-03 15 Broy./Diag. 0.40E+00 7.4 0.00028647 -4911.5248523863 4.75E-04 16 Broy./Diag. 0.40E+00 7.1 0.00025092 -4911.5264752810 -1.62E-03 17 Broy./Diag. 0.40E+00 7.3 0.00040327 -4911.5250958946 1.38E-03 18 Broy./Diag. 0.40E+00 7.5 0.00031933 -4911.5242237385 8.72E-04 19 Broy./Diag. 0.40E+00 7.0 0.00019594 -4911.5256826533 -1.46E-03 20 Broy./Diag. 0.40E+00 6.8 0.00021178 -4911.5248667760 8.16E-04 21 Broy./Diag. 0.40E+00 7.1 0.00013903 -4911.5252117888 -3.45E-04 22 Broy./Diag. 0.40E+00 7.1 0.00010743 -4911.5245191724 6.93E-04 23 Broy./Diag. 0.40E+00 7.5 0.00016515 -4911.5249821458 -4.63E-04 24 Broy./Diag. 0.40E+00 7.0 0.00013762 -4911.5252993960 -3.17E-04 25 Broy./Diag. 0.40E+00 7.3 0.00006857 -4911.5246895641 6.10E-04 26 Broy./Diag. 0.40E+00 7.1 0.00010008 -4911.5248939343 -2.04E-04 27 Broy./Diag. 0.40E+00 6.9 0.00009229 -4911.5246776858 2.16E-04 28 Broy./Diag. 0.40E+00 7.1 0.00006573 -4911.5249609582 -2.83E-04 29 Broy./Diag. 0.40E+00 6.9 0.00009184 -4911.5247234420 2.38E-04 30 Broy./Diag. 0.40E+00 7.3 0.00007941 -4911.5245485909 1.75E-04 31 Broy./Diag. 0.40E+00 7.1 0.00003446 -4911.5248126592 -2.64E-04 32 Broy./Diag. 0.40E+00 7.1 0.00003566 -4911.5246799797 1.33E-04 33 Broy./Diag. 0.40E+00 6.9 0.00003385 -4911.5247781138 -9.81E-05 34 Broy./Diag. 0.40E+00 7.2 0.00002959 -4911.5246464379 1.32E-04 35 Broy./Diag. 0.40E+00 7.3 0.00004326 -4911.5247015931 -5.52E-05 36 Broy./Diag. 0.40E+00 7.5 0.00004781 -4911.5247467766 -4.52E-05 37 Broy./Diag. 0.40E+00 7.3 0.00002684 -4911.5246060202 1.41E-04 38 Broy./Diag. 0.40E+00 7.1 0.00002230 -4911.5246989103 -9.29E-05 39 Broy./Diag. 0.40E+00 7.1 0.00002238 -4911.5246014412 9.75E-05 40 Broy./Diag. 0.40E+00 7.2 0.00001624 -4911.5246828202 -8.14E-05 41 Broy./Diag. 0.40E+00 7.1 0.00001763 -4911.5246543291 2.85E-05 42 Broy./Diag. 0.40E+00 7.3 0.00002031 -4911.5246230043 3.13E-05 43 Broy./Diag. 0.40E+00 6.9 0.00001423 -4911.5246649320 -4.19E-05 44 Broy./Diag. 0.40E+00 6.9 0.00001138 -4911.5246102310 5.47E-05 45 Broy./Diag. 0.40E+00 7.3 0.00001292 -4911.5246551458 -4.49E-05 46 Broy./Diag. 0.40E+00 7.7 0.00001128 -4911.5246065702 4.86E-05 47 Broy./Diag. 0.40E+00 7.6 0.00001125 -4911.5246154421 -8.87E-06 48 Broy./Diag. 0.40E+00 7.3 0.00001212 -4911.5246302566 -1.48E-05 49 Broy./Diag. 0.40E+00 7.0 0.00000783 -4911.5246052337 2.50E-05 50 Broy./Diag. 0.40E+00 6.9 0.00000532 -4911.5246306037 -2.54E-05 51 Broy./Diag. 0.40E+00 7.3 0.00000589 -4911.5246018260 2.88E-05 52 Broy./Diag. 0.40E+00 7.1 0.00000562 -4911.5246201465 -1.83E-05 53 Broy./Diag. 0.40E+00 6.9 0.00000603 -4911.5246131217 7.02E-06 54 Broy./Diag. 0.40E+00 7.5 0.00000720 -4911.5246035821 9.54E-06 55 Broy./Diag. 0.40E+00 7.6 0.00000535 -4911.5246137066 -1.01E-05 56 Broy./Diag. 0.40E+00 7.5 0.00000384 -4911.5245945937 1.91E-05 57 Broy./Diag. 0.40E+00 7.3 0.00000349 -4911.5246156232 -2.10E-05 58 Broy./Diag. 0.40E+00 6.7 0.00000305 -4911.5246020447 1.36E-05 59 Broy./Diag. 0.40E+00 7.0 0.00000304 -4911.5246033279 -1.28E-06 60 Broy./Diag. 0.40E+00 7.5 0.00000373 -4911.5246064632 -3.14E-06 61 Broy./Diag. 0.40E+00 7.7 0.00000274 -4911.5246000664 6.40E-06 62 Broy./Diag. 0.40E+00 7.3 0.00000212 -4911.5246073974 -7.33E-06 63 Broy./Diag. 0.40E+00 7.5 0.00000219 -4911.5245947096 1.27E-05 64 Broy./Diag. 0.40E+00 7.1 0.00000196 -4911.5246019760 -7.27E-06 65 Broy./Diag. 0.40E+00 7.0 0.00000185 -4911.5246005438 1.43E-06 66 Broy./Diag. 0.40E+00 7.3 0.00000227 -4911.5245981703 2.37E-06 67 Broy./Diag. 0.40E+00 6.8 0.00000162 -4911.5246010134 -2.84E-06 68 Broy./Diag. 0.40E+00 7.2 0.00000109 -4911.5245958531 5.16E-06 69 Broy./Diag. 0.40E+00 7.1 0.00000111 -4911.5246021064 -6.25E-06 70 Broy./Diag. 0.40E+00 6.9 0.00000102 -4911.5245974980 4.61E-06 71 Broy./Diag. 0.40E+00 8.0 0.00000095 -4911.5245977236 -2.26E-07 *** SCF run converged in 71 steps *** Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999974 -0.0000000026 Total charge density on r-space grids: -0.0000000020 Total charge density g-space grids: -0.0000000020 Overlap energy of the core charge distribution: 0.00008256901183 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.70369366054183 Hartree energy: 1781.51477734506943 Exchange-correlation energy: -779.41387160596082 Electronic entropic energy: -0.23885718986280 Fermi energy: 0.08691680233055 Total energy: -4911.52459772356815 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.524595239166956 MD| *************************************************************************** MD| Step number 1274 MD| Time [fs] 2548.000000 MD| Conserved quantity [hartree] -0.491114935203E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 519.109287 587.455704 MD| Energy drift per atom [K] 0.353456994903E+03 0.270292606536E+03 MD| Potential energy [hartree] -0.491152459524E+04 -0.491156142627E+04 MD| Kinetic energy [hartree] 0.375243208319E+00 0.372037872089E+00 MD| Temperature [K] 999.934953 991.393486 MD| *************************************************************************** Number of electrons: 1632 Number of occupied orbitals: 931 Number of molecular orbitals: 1016 Number of orbital functions: 3704 Number of independent orbital functions: 3704 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.40E+00 6.6 0.01746708 -4911.5191700564 -4.91E+03 2 Broy./Diag. 0.40E+00 7.1 0.04236523 -4911.6299172685 -1.11E-01 3 Broy./Diag. 0.40E+00 6.9 0.04080150 -4911.2994328707 3.30E-01 4 Broy./Diag. 0.40E+00 7.3 0.02764331 -4911.5935596090 -2.94E-01 5 Broy./Diag. 0.40E+00 6.9 0.01973653 -4911.5688544446 2.47E-02 6 Broy./Diag. 0.40E+00 7.0 0.00860617 -4911.4974374064 7.14E-02 7 Broy./Diag. 0.40E+00 7.0 0.00471099 -4911.5284479215 -3.10E-02 8 Broy./Diag. 0.40E+00 7.5 0.00282007 -4911.5201092057 8.34E-03 9 Broy./Diag. 0.40E+00 6.7 0.00180512 -4911.5311687431 -1.11E-02 10 Broy./Diag. 0.40E+00 7.1 0.00148618 -4911.5168405680 1.43E-02 11 Broy./Diag. 0.40E+00 7.3 0.00185894 -4911.5218027895 -4.96E-03 12 Broy./Diag. 0.40E+00 7.3 0.00107080 -4911.5256074298 -3.80E-03 13 Broy./Diag. 0.40E+00 7.3 0.00044325 -4911.5206892815 4.92E-03 14 Broy./Diag. 0.40E+00 7.1 0.00039536 -4911.5218422838 -1.15E-03 15 Broy./Diag. 0.40E+00 7.1 0.00028628 -4911.5211667611 6.76E-04 16 Broy./Diag. 0.40E+00 6.9 0.00024788 -4911.5229471896 -1.78E-03 17 Broy./Diag. 0.40E+00 7.7 0.00038314 -4911.5212592595 1.69E-03 18 Broy./Diag. 0.40E+00 6.7 0.00036212 -4911.5206544956 6.05E-04 19 Broy./Diag. 0.40E+00 7.1 0.00022575 -4911.5220966358 -1.44E-03 20 Broy./Diag. 0.40E+00 7.1 0.00022115 -4911.5212323285 8.64E-04 21 Broy./Diag. 0.40E+00 7.5 0.00014364 -4911.5216201791 -3.88E-04 22 Broy./Diag. 0.40E+00 6.7 0.00010564 -4911.5208162080 8.04E-04 23 Broy./Diag. 0.40E+00 7.1 0.00015139 -4911.5213988266 -5.83E-04 24 Broy./Diag. 0.40E+00 7.2 0.00015029 -4911.5215873769 -1.89E-04 25 Broy./Diag. 0.40E+00 6.9 0.00008604 -4911.5209727316 6.15E-04 26 Broy./Diag. 0.40E+00 6.9 0.00010410 -4911.5211930665 -2.20E-04 27 Broy./Diag. 0.40E+00 7.1 0.00009875 -4911.5209778751 2.15E-04 28 Broy./Diag. 0.40E+00 7.4 0.00006754 -4911.5213198248 -3.42E-04 29 Broy./Diag. 0.40E+00 6.8 0.00008459 -4911.5209751552 3.45E-04 30 Broy./Diag. 0.40E+00 8.0 0.00008544 -4911.5208575200 1.18E-04 31 Broy./Diag. 0.40E+00 7.4 0.00004352 -4911.5211288492 -2.71E-04 32 Broy./Diag. 0.40E+00 9.8 0.00003702 -4911.5209804449 1.48E-04 33 Broy./Diag. 0.40E+00 8.2 0.00003587 -4911.5210733856 -9.29E-05 34 Broy./Diag. 0.40E+00 7.8 0.00003030 -4911.5209271262 1.46E-04 35 Broy./Diag. 0.40E+00 10.5 0.00003912 -4911.5210217886 -9.47E-05 36 Broy./Diag. 0.40E+00 6.8 0.00005011 -4911.5210337837 -1.20E-05 37 Broy./Diag. 0.40E+00 7.3 0.00003290 -4911.5208861479 1.48E-04 38 Broy./Diag. 0.40E+00 7.3 0.00002282 -4911.5209848571 -9.87E-05 39 Broy./Diag. 0.40E+00 6.9 0.00002413 -4911.5208876611 9.72E-05 40 Broy./Diag. 0.40E+00 7.6 0.00001694 -4911.5209794387 -9.18E-05 41 Broy./Diag. 0.40E+00 7.8 0.00001571 -4911.5209300526 4.94E-05 42 Broy./Diag. 0.40E+00 7.1 0.00002076 -4911.5209091111 2.09E-05 43 Broy./Diag. 0.40E+00 8.0 0.00001681 -4911.5209517686 -4.27E-05 44 Broy./Diag. 0.40E+00 9.0 0.00001103 -4911.5208962155 5.56E-05 45 Broy./Diag. 0.40E+00 7.7 0.00001361 -4911.5209366172 -4.04E-05 46 Broy./Diag. 0.40E+00 9.7 0.00001183 -4911.5208827131 5.39E-05 47 Broy./Diag. 0.40E+00 7.9 0.00001007 -4911.5209025533 -1.98E-05 48 Broy./Diag. 0.40E+00 7.3 0.00001246 -4911.5209095353 -6.98E-06 *** SCF run terminated - exceeded requested execution time: 84600.000 seconds. *** Execution time now: 84604.484 seconds. Leaving inner SCF loop after reaching 48 steps. Electronic density on regular grids: -1631.9999999994 0.0000000006 Core density on regular grids: 1631.9999999973 -0.0000000027 Total charge density on r-space grids: -0.0000000021 Total charge density g-space grids: -0.0000000021 Overlap energy of the core charge distribution: 0.00008267414570 Self energy of the core charge distribution: -8663.09042251004757 Core Hamiltonian energy: 2749.75777985380364 Hartree energy: 1781.48108711311102 Exchange-correlation energy: -779.43057818953639 Electronic entropic energy: -0.23885832025094 Fermi energy: 0.08698135123960 Total energy: -4911.52090953534935 *** WARNING in qs_scf.F:576 :: SCF run NOT converged *** ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.520870597699286 *** MD run terminated - exceeded requested execution time: 84600.000 seconds. *** Execution time now: 84608.323 seconds. ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 13 x 24 x 13 387039744 100.0% 0.0% 0.0% flops 13 x 13 x 56 7036938272 100.0% 0.0% 0.0% flops 13 x 24 x 25 14364682800 100.0% 0.0% 0.0% flops 25 x 24 x 13 14364682800 100.0% 0.0% 0.0% flops 13 x 32 x 13 15997642752 100.0% 0.0% 0.0% flops 13 x 13 x 32 16084430336 100.0% 0.0% 0.0% flops 13 x 13 x 64 104548797184 100.0% 0.0% 0.0% flops 25 x 13 x 56 225431715600 100.0% 0.0% 0.0% flops 13 x 25 x 56 230981951200 100.0% 0.0% 0.0% flops 25 x 13 x 32 515272492800 100.0% 0.0% 0.0% flops 13 x 25 x 32 527958745600 100.0% 0.0% 0.0% flops 25 x 24 x 25 538099200000 100.0% 0.0% 0.0% flops 13 x 32 x 25 593740222400 100.0% 0.0% 0.0% flops 25 x 32 x 13 593740222400 100.0% 0.0% 0.0% flops 25 x 13 x 64 3349271203200 100.0% 0.0% 0.0% flops 13 x 25 x 64 3431731846400 100.0% 0.0% 0.0% flops 25 x 25 x 56 8609554800000 100.0% 0.0% 0.0% flops 25 x 25 x 32 19678982400000 100.0% 0.0% 0.0% flops 25 x 32 x 25 22241433600000 100.0% 0.0% 0.0% flops 25 x 25 x 64 127913385600000 100.0% 0.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 188.622368E+12 100.0% 0.0% 0.0% flops max/rank 2.106146E+12 100.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 3080707814 100.0% 0.0% 0.0% number of processed stacks 60734950 100.0% 0.0% 0.0% average stack size 50.7 0.0 0.0 marketing flops 325.087618E+12 ------------------------------------------------------------------------------- # multiplications 12646 max memory usage/rank 222.113792E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 43704576 MPI messages size (bytes): total size 9.541009E+12 min size 51.200000E+03 max size 1.088856E+06 average size 218.306859E+03 MPI breakdown and total messages size (bytes): size <= 128 0 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 20486520 1903609461760 131072 < size <= 4194304 23218056 7636672674832 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- *** WARNING in dbcsr_mm.F:294 :: Using a non-square number of MPI ranks *** *** might lead to poor performance. Used ranks: 108 Suggested: 100 225 *** ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 21 12. MP_Allreduce 84772 8. MP_Alltoall 345933 271948. MP_ISend 910512 105809. MP_IRecv 910512 101693. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 6 collocate ortho REF 1456675780 47.46% 6 integrate ortho REF 1435664265 46.78% 5 collocate ortho REF 71097336 2.32% 5 integrate ortho REF 70077393 2.28% 7 integrate ortho REF 22090231 0.72% 4 collocate ortho REF 3878008 0.13% 4 integrate ortho REF 3819235 0.12% 0 collocate general REF 2889216 0.09% 1 integrate general REF 2889216 0.09% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 212 ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 23583 8352. MP_Allreduce 124549 200. MP_Sync 4 MP_Alltoall 246190 5201608. MP_SendRecv 46424 460800. MP_ISendRecv 4967368 33700. MP_Wait 7258336 MP_ISend 2057440 213720. MP_IRecv 2057440 213720. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 8.1, the CP2K developers group (2020). CP2K is freely available from https://www.cp2k.org/ . Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro; Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro; Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea; Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein; Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu; Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano; Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico; Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian; Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain; Mundy,Christopher J.; Plessl,Christian; Watkins,Matt; VandeVondele,Joost; Krack,Matthias; Hutter,Juerg. The Journal of Chemical Physics, 152 (19), (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. https://doi.org/10.1063/5.0007045 Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. WIREs Comput Mol Sci., 4 (1), 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. https://doi.org/10.1002/wcms.1159 Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; Heinecke, A; Bungartz, H; Lederer, H. Journal of Physics: Condensed Matter, 26 (21), (2014). The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science. https://doi.org/10.1088/0953-8984/26/21/213201 VandeVondele, J; Hutter, J. JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. https://doi.org/10.1063/1.2770708 Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M. PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007). Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. https://doi.org/10.1103/PhysRevLett.98.066401 Krack, M. THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. https://doi.org/10.1007/s00214-005-0655-y VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. https://doi.org/10.1016/j.cpc.2004.12.014 Frigo, M; Johnson, SG. PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 Kolafa, J. JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. https://doi.org/10.1002/jcc.10385 Ricci, A; Ciccotti, G. MOLECULAR PHYSICS, 101 (12), 1927-1931 (2003). Algorithms for Brownian dynamics. https://doi.org/10.1080/0026897031000108113 Hartwigsen, C; Goedecker, S; Hutter, J. PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. https://doi.org/10.1103/PhysRevB.58.3641 Lippert, G; Hutter, J; Parrinello, M. MOLECULAR PHYSICS, 92 (3), 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. https://doi.org/10.1080/002689797170220 Perdew, JP; Burke, K; Ernzerhof, M. PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). Generalized gradient approximation made simple. https://doi.org/10.1103/PhysRevLett.77.3865 Goedecker, S; Teter, M; Hutter, J. PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). Separable dual-space Gaussian pseudopotentials. https://doi.org/10.1103/PhysRevB.54.1703 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.59 0.63 84609.11 84609.16 qs_mol_dyn_low 1 2.0 0.11 0.14 84607.44 84607.44 qs_forces 176 4.0 0.08 0.10 84603.59 84603.61 qs_energies 176 5.0 0.13 0.16 84034.70 84035.70 velocity_verlet 175 3.0 0.16 0.19 83902.39 83902.45 scf_env_do_scf 176 6.0 0.06 0.08 83186.90 83187.03 scf_env_do_scf_inner_loop 11430 7.0 0.52 1.60 83186.42 83186.52 qs_scf_new_mos 11430 8.0 0.18 0.24 55843.31 55907.93 eigensolver 11430 9.0 0.51 0.85 53578.63 53594.29 cp_fm_diag_elpa 11605 10.0 0.05 0.07 40196.31 40345.84 cp_fm_diag_elpa_base 11605 11.0 39836.86 40226.19 40196.24 40345.75 rebuild_ks_matrix 11606 8.9 0.04 0.05 17145.78 17149.72 qs_ks_build_kohn_sham_matrix 11606 9.9 1.17 1.28 17145.74 17149.68 qs_ks_update_qs_env 11430 8.0 0.06 0.07 16816.69 16820.60 cp_fm_triangular_multiply 34290 10.0 13239.60 13526.52 13239.60 13526.52 rs_pw_transfer 93200 12.5 1.06 1.23 11295.57 11510.33 sum_up_and_integrate 11606 10.9 5.42 6.86 9901.93 9908.04 integrate_v_rspace 11606 11.9 0.26 0.29 9896.50 9902.92 qs_rho_update_rho 11606 8.0 0.06 0.08 9674.55 9676.51 calculate_rho_elec 11606 9.0 6.45 8.67 9674.49 9676.44 pw_transfer 243550 12.5 11.00 12.46 9486.66 9551.21 fft_wrap_pw1pw2 220338 13.5 1.88 2.11 9453.78 9516.82 mp_waitany 2057440 14.5 9093.61 9301.48 9093.61 9301.48 fft3d_ps 220338 15.5 903.70 1089.75 8965.26 9053.85 fft_wrap_pw1pw2_250 150702 14.6 164.79 193.14 8828.45 8882.73 mp_alltoall_z22v 220338 17.5 7824.99 7989.05 7824.99 7989.05 density_rs2pw 11606 10.0 0.45 0.52 6961.08 7191.18 potential_pw2rs 11606 12.9 0.94 1.07 6975.87 6979.02 qs_vxc_create 11606 10.9 0.17 0.20 6452.62 6461.47 xc_vxc_pw_create 11606 11.9 20.13 23.71 6452.46 6461.28 x_to_yz 115708 16.8 143.57 202.53 4123.92 4151.57 yz_to_x 104630 16.3 86.09 92.29 3930.72 4049.15 xc_rho_set_and_dset_create 11606 12.9 8.36 8.87 3384.35 3586.05 rs_pw_transfer_PW2RS_90 11606 14.9 41.63 44.17 2919.49 3011.09 rs_pw_transfer_RS2PW_250 11782 12.0 193.80 233.45 2412.78 2636.53 grid_collocate_task_list 11606 10.0 2340.87 2625.94 2340.87 2625.94 grid_integrate_task_list 11606 12.9 2270.40 2559.85 2270.40 2559.85 rs_pw_transfer_PW2RS_250 11782 14.9 233.27 242.08 2265.33 2351.70 mp_alltoall_d11v 171495 12.3 2015.81 2245.61 2015.81 2245.61 rs_pw_transfer_RS2PW_90 11606 12.0 57.05 62.88 2125.46 2145.20 mp_waitall_1 6617248 14.6 1673.74 1889.34 1673.74 1889.34 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2022-06-08 03:40:16.152 ***** ** *** *** ** PROGRAM RAN ON acc104 ** **** ****** PROGRAM RAN BY icre12895 ***** ** ** ** ** PROGRAM PROCESS ID 89786 **** ** ******* ** PROGRAM STOPPED IN /ws/icre12/copy/AIMD/NONE-WITHOUT/CON T/Continue