/jobfs/22005260.gadi-pbs @SET LT_STORAGE_LOCATION /jobfs/22005260.gadi-pbs #Generated by Multiwfn &GLOBAL PROJECT si-b-01 PRINT_LEVEL MEDIUM RUN_TYPE CELL_OPT &END GLOBAL &FORCE_EVAL METHOD Quickstep &SUBSYS &CELL A 1.0898471150775004E+01 0.0000000000000000E+00 0.0000000000000000E+00 B -3.8117101912428706E-05 1.0898446217845642E+01 0.0000000000000000E+00 C -2.6237579067773532E-05 -2.5162429350255187E-06 1.0898419347356937E+01 PERIODIC XYZ MULTIPLE_UNIT_CELL 1 1 1 &END CELL &COORD Si 6.8116615964631122E-01 6.8115308490881210E-01 6.8116046210341841E-01 Si 2.0434399864401636E+00 2.0434589792305093E+00 4.7680475446592450E+00 Si 4.7680579981359994E+00 2.0434493492501256E+00 2.0434628400114381E+00 Si 2.0434362781842412E+00 4.7680615040767114E+00 2.0434491198287286E+00 Si 6.8113612626724318E-01 3.4057574291497028E+00 3.4057468541570985E+00 Si 3.4057478414902898E+00 6.8115833578848073E-01 3.4057412649717720E+00 Si 3.4057559011219856E+00 3.4057660949094397E+00 6.8116125209207490E-01 Si 4.7680617252982351E+00 4.7680601500999424E+00 4.7680640179654681E+00 Si 6.1303818716569447E+00 6.8114823614229503E-01 6.8115315973113177E-01 Si 7.4926961785673729E+00 2.0434372336172593E+00 4.7680510787772592E+00 Si 1.0217311138085909E+01 2.0434591404608256E+00 2.0434478958568829E+00 Si 7.4926726599443061E+00 4.7680658482686562E+00 2.0434428776346234E+00 Si 6.1303849956384333E+00 3.4057696810093065E+00 3.4057618327649335E+00 Si 8.8550119386589063E+00 6.8114893062615078E-01 3.4057383065966915E+00 Si 8.8549871594738132E+00 3.4057485570648374E+00 6.8115931683762299E-01 Si 1.0217292380668434E+01 4.7680639934846658E+00 4.7680586782122338E+00 Si 6.8112117478545964E-01 6.1303770541795801E+00 6.8113531082497225E-01 Si 2.0434303885048637E+00 7.4926854859880638E+00 4.7680608784240439E+00 Si 4.7680437280736339E+00 7.4926869597557761E+00 2.0434488095328889E+00 Si 2.0434154869104626E+00 1.0217295705750578E+01 2.0434506397728533E+00 Si 6.8112147797801970E-01 8.8549941329943014E+00 3.4057671332366501E+00 Si 3.4057479188355568E+00 6.1303561084180709E+00 3.4057627490116169E+00 Si 3.4057394835099499E+00 8.8549834498801108E+00 6.8115297818282616E-01 Si 4.7680278974578183E+00 1.0217304200981735E+01 4.7680482712702048E+00 Si 6.1303688512039827E+00 6.1303922055367810E+00 6.8115808615418028E-01 Si 7.4926680778065240E+00 7.4926643347568342E+00 4.7680614314965206E+00 Si 1.0217291033212556E+01 7.4927010447390483E+00 2.0434420711416803E+00 Si 7.4926445926676806E+00 1.0217286738391504E+01 2.0434524043172622E+00 Si 6.1303381942024266E+00 8.8549800437072044E+00 3.4057667462510706E+00 Si 8.8549746434809187E+00 6.1303706823172606E+00 3.4057489404391301E+00 Si 8.8549766123195752E+00 8.8549930670699002E+00 6.8116322096029647E-01 Si 1.0217276875184004E+01 1.0217294928558037E+01 4.7680744015269632E+00 Si 6.8114238218669032E-01 6.8115789081215883E-01 6.1303501248220460E+00 Si 2.0434374361892060E+00 2.0434501571567996E+00 1.0217282073726491E+01 Si 4.7680590778930867E+00 2.0434498723968000E+00 7.4926696358064273E+00 Si 2.0434243487502188E+00 4.7680588334721348E+00 7.4926730753982245E+00 Si 6.8112397514422351E-01 3.4057748074224925E+00 8.8549662478381208E+00 Si 3.4057368565038484E+00 6.8114695511364776E-01 8.8549724344327601E+00 Si 3.4057509192328825E+00 3.4057579387522132E+00 6.1303668241876794E+00 Si 4.7680429453381690E+00 4.7680623544163740E+00 1.0217286515290901E+01 Si 6.1303708642943278E+00 6.8114613489406772E-01 6.1303592516998604E+00 Si 7.4926642906156919E+00 2.0434572933327391E+00 1.0217274829072428E+01 Si 1.0217299500888059E+01 2.0434600890433430E+00 7.4926536337174863E+00 Si 7.4926801993504348E+00 4.7680701360091531E+00 7.4926591396873263E+00 Si 6.1303419197828752E+00 3.4057744959507583E+00 8.8549742908487161E+00 Si 8.8549834737922328E+00 6.8114188331750192E-01 8.8549531289835119E+00 Si 8.8549905183369297E+00 3.4057657928030212E+00 6.1303432103133879E+00 Si 1.0217272540353342E+01 4.7680744665488604E+00 1.0217253661101724E+01 Si 6.8111535844269266E-01 6.1303783718461817E+00 6.1303691764134989E+00 Si 2.0434110333002975E+00 7.4926743741316209E+00 1.0217253691221332E+01 Si 4.7680414426024971E+00 7.4927009238995117E+00 7.4926664050984053E+00 Si 2.0433952711256969E+00 1.0217288231200023E+01 7.4926502694631942E+00 Si 6.8109161975860977E-01 8.8549876252676221E+00 8.8549678824579239E+00 Si 3.4057182144814750E+00 6.1303788711090803E+00 8.8549559967945761E+00 Si 3.4057111769740493E+00 8.8549970266189462E+00 6.1303601763446212E+00 Si 4.7680092017476543E+00 1.0217294470451273E+01 1.0217271461094844E+01 Si 6.1303615764426294E+00 6.1303707694685858E+00 6.1303698170706493E+00 Si 7.4926602498561943E+00 7.4926684534683403E+00 1.0217262883931616E+01 Si 1.0217270674777277E+01 7.4926944017097092E+00 7.4926568530175652E+00 Si 7.4926481284296207E+00 1.0217285091172663E+01 7.4926683071023286E+00 Si 6.1303468008530935E+00 8.8549965684129237E+00 8.8549902063641337E+00 Si 8.8549783213036903E+00 6.1303832981896598E+00 8.8549656562144552E+00 Si 8.8549623169715090E+00 8.8549809490650286E+00 6.1303700020009710E+00 Si 1.0217248148813935E+01 1.0217297259774741E+01 1.0217261679105803E+01 UNIT angstrom SCALED F &END COORD &KIND Si ELEMENT Si BASIS_SET pob-DZVP #BASIS_SET AUX_FIT pFIT3 POTENTIAL ALL &END KIND &END SUBSYS &DFT BASIS_SET_FILE_NAME BASIS_pob #BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME POTENTIAL #WFN_RESTART_FILE_NAME si-b-01-RESTART.wfn CHARGE 0 #Net charge MULTIPLICITY 1 #Spin multiplicity &QS EPS_DEFAULT 1E-14 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value METHOD GAPW &END QS &POISSON PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics PSOLVER PERIODIC #The way to solve Poisson equation &END POISSON #&AUXILIARY_DENSITY_MATRIX_METHOD # METHOD BASIS_PROJECTION # ADMM_PURIFICATION_METHOD NONE #&END AUXILIARY_DENSITY_MATRIX_METHOD &XC &XC_FUNCTIONAL &XWPBE SCALE_X -0.25 SCALE_X0 1.0 OMEGA 0.11 &END XWPBE &PBE SCALE_X 0.0 SCALE_C 1.0 &END PBE &END XC_FUNCTIONAL &HF FRACTION 0.25 &SCREENING EPS_SCHWARZ 1E-10 #Important to improve scaling. The larger the value, the lower the cost and lower the accuracy SCREEN_ON_INITIAL_P T #Screening on product between maximum of density matrix elements and ERI EPS_SCHWARZ_FORCES 1E-6 &END SCREENING &INTERACTION_POTENTIAL POTENTIAL_TYPE SHORTRANGE OMEGA 0.11 &END INTERACTION_POTENTIAL &MEMORY MAX_MEMORY 10 #Memory(MB) per MPI process for calculating HF exchange EPS_STORAGE_SCALING 0.1 MAX_DISK_SPACE 8000 STORAGE_LOCATION $LT_STORAGE_LOCATION &END MEMORY &END HF &END XC &MGRID CUTOFF 450 REL_CUTOFF 60 &END MGRID &SCF MAX_SCF 128 EPS_SCF 1.0E-07 #Convergence threshold of density matrix during SCF # SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess &DIAGONALIZATION ALGORITHM STANDARD #Algorithm for diagonalization. DAVIDSON is faster for large systems &END DIAGONALIZATION &MIXING #How to mix old and new density matrices METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative ALPHA 0.2 #Default. Mixing 40% of new density matrix with the old one NBROYDEN 8 #Default is 4. Number of previous steps stored for the actual mixing scheme &END MIXING &PRINT &RESTART #Use "&RESTART OFF" can prevent generating wfn file BACKUP_COPIES 0 #Maximum number of backup copies of wfn file &END RESTART &END PRINT &END SCF &PRINT &MO_CUBES WRITE_CUBE F NHOMO 1 NLUMO 1 &END MO_CUBES &END PRINT &END DFT STRESS_TENSOR ANALYTICAL &END FORCE_EVAL &MOTION &CELL_OPT MAX_ITER 250 #Maximum number of geometry optimization EXTERNAL_PRESSURE 1.01325 #External pressure for cell optimization (bar) CONSTRAINT NONE #Can be e.g. Z, XY to fix corresponding cell length KEEP_ANGLES F #If T, then cell angles will be kepted KEEP_SYMMETRY F #If T, crystal symmetry will be kepted, and symmetry should be specified in &CELL TYPE DIRECT_CELL_OPT #Geometry and cell are optimized at the same time. Can also be GEO_OPT, MD #The following thresholds of optimization convergence are the default ones MAX_DR 3E-3 #Maximum geometry change RMS_DR 1.5E-3 #RMS geometry change MAX_FORCE 4.5E-4 #Maximum force RMS_FORCE 3E-4 #RMS force PRESSURE_TOLERANCE 100 #Pressure tolerance (w.r.t EXTERNAL_PRESSURE) OPTIMIZER BFGS #Can also be CG (more robust for difficult cases) or LBFGS &BFGS TRUST_RADIUS 0.2 #Trust radius (maximum stepsize) in Angstrom # RESTART_HESSIAN T #If read initial Hessian, uncomment this line and specify the file in the next line # RESTART_FILE_NAME to_be_specified &END BFGS &END CELL_OPT &PRINT &RESTART BACKUP_COPIES 0 #Maximum number of backing up restart file &END RESTART &RESTART_HISTORY &EACH CELL_OPT 0 #How often a history .restart file is generated, 0 means never &END EACH &END RESTART_HISTORY &END PRINT &END MOTION /jobfs/22005260.gadi-pbs 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 48 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 2021-05-07 10:52:51.376 ***** ** *** *** ** PROGRAM STARTED ON gadi-cpu-clx-1935.gadi.nci.org ** **** ****** PROGRAM STARTED BY hm1876 ***** ** ** ** ** PROGRAM PROCESS ID 1014179 **** ** ******* ** PROGRAM STARTED IN /scratch/ad73/hm1876/Si/cp2k-8.1/c_ce ll/PBE/DZVP/KPOINTS1/hse/FIT3/test CP2K| version string: CP2K version 8.1 CP2K| source code revision number: git:0b61f2f CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack mkl check_ CP2K| diag CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Mar 26 15:42:21 AEDT 2021 CP2K| Program compiled on gadi-cpu-clx-2174.gadi.nci.org.au CP2K| Program compiled for intel-nci CP2K| Data directory path /scratch/ad73/hm1876/cp2k-8.1/data CP2K| Input file name si-b-01.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_pob GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name si-b-01 GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. ELPA GLOBAL| Run type CELL_OPT GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level MEDIUM GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 48 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 197732500 197732500 197732500 197732500 MEMORY| MemFree 119924416 119924416 119924528 119924525 MEMORY| Buffers 4 4 4 4 MEMORY| Cached 48667620 48667492 48667620 48667494 MEMORY| Slab 10098500 10098500 10098500 10098500 MEMORY| SReclaimable 1017696 1017696 1017696 1017696 MEMORY| MemLikelyFree 169609736 169609720 169609736 169609720 *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 CELL_TOP| Volume [angstrom^3]: 1294.475034 CELL_TOP| Vector a [angstrom 10.898 0.000 0.000 |a| = 10.898471 CELL_TOP| Vector b [angstrom -0.000 10.898 0.000 |b| = 10.898446 CELL_TOP| Vector c [angstrom -0.000 -0.000 10.898 |c| = 10.898419 CELL_TOP| Angle (b,c), alpha [degree]: 90.000013 CELL_TOP| Angle (a,c), beta [degree]: 90.000138 CELL_TOP| Angle (a,b), gamma [degree]: 90.000200 CELL_TOP| Numerically orthorhombic: NO GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 1294.475034 CELL| Vector a [angstrom]: 10.898 0.000 0.000 |a| = 10.898471 CELL| Vector b [angstrom]: -0.000 10.898 0.000 |b| = 10.898446 CELL| Vector c [angstrom]: -0.000 -0.000 10.898 |c| = 10.898419 CELL| Angle (b,c), alpha [degree]: 90.000013 CELL| Angle (a,c), beta [degree]: 90.000138 CELL| Angle (a,b), gamma [degree]: 90.000200 CELL| Numerically orthorhombic: NO CELL_REF| Volume [angstrom^3]: 1294.475034 CELL_REF| Vector a [angstrom 10.898 0.000 0.000 |a| = 10.898471 CELL_REF| Vector b [angstrom -0.000 10.898 0.000 |b| = 10.898446 CELL_REF| Vector c [angstrom -0.000 -0.000 10.898 |c| = 10.898419 CELL_REF| Angle (b,c), alpha [degree]: 90.000013 CELL_REF| Angle (a,c), beta [degree]: 90.000138 CELL_REF| Angle (a,b), gamma [degree]: 90.000200 CELL_REF| Numerically orthorhombic: NO ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* DFT| Spin restricted Kohn-Sham (RKS) calculation RKS DFT| Multiplicity 1 DFT| Number of spin states 1 DFT| Charge 0 DFT| Self-interaction correction (SIC) NO DFT| Cutoffs: density 1.000000E-10 DFT| gradient 1.000000E-10 DFT| tau 1.000000E-10 DFT| cutoff_smoothing_range 0.000000E+00 DFT| XC density smoothing NONE DFT| XC derivatives PW FUNCTIONAL| ROUTINE=NEW FUNCTIONAL| PBE: FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, FUNCTIONAL| pp. 3865-3868, (1996)sx=0.000sc=1.000{spin unpolarized} FUNCTIONAL| XWPBE: FUNCTIONAL| Jochen Heyd and Gustavo E. Scuseria, J. Chem. Phys., 120, 7274 {LDA FUNCTIONAL| version} QS| Method: GAPW QS| Density plane wave grid type NON-SPHERICAL FULLSPACE QS| Number of grid levels: 4 QS| Density cutoff [a.u.]: 225.0 QS| Multi grid cutoff [a.u.]: 1) grid level 225.0 QS| 2) grid level 75.0 QS| 3) grid level 25.0 QS| 4) grid level 8.3 QS| Grid level progression factor: 3.0 QS| Relative density cutoff [a.u.]: 30.0 QS| Interaction thresholds: eps_pgf_orb: 1.0E-07 QS| eps_filter_matrix: 0.0E+00 QS| eps_core_charge: 1.0E-16 QS| eps_rho_gspace: 1.0E-14 QS| eps_rho_rspace: 1.0E-14 QS| eps_gvg_rspace: 1.0E-07 QS| eps_ppl: 1.0E-02 QS| eps_ppnl: 1.0E-09 QS| GAPW| eps_fit: 1.0E-04 QS| GAPW| eps_iso: 1.0E-12 QS| GAPW| eps_svd: 1.0E-08 QS| GAPW| eps_cpc: 1.0E-14 QS| GAPW| atom-r-grid: quadrature: GC_LOG QS| GAPW| atom-s-grid: max l : 4 QS| GAPW| max_l_rho0 : 2 ATOMIC KIND INFORMATION 1. Atomic kind: Si Number of atoms: 64 Orbital Basis Set pob-DZVP Number of orbital shell sets: 8 Number of orbital shells: 8 Number of primitive Cartesian functions: 18 Number of Cartesian basis functions: 19 Number of spherical basis functions: 18 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 6903.711869 3.014420 1038.434642 5.442152 235.875815 8.044311 66.069385 7.905954 20.247946 2.920204 2 1 1s 34.353482 0.908517 3.637079 -1.024277 1.400205 -0.481456 3 1 1s 0.607136 0.490201 4 1 1s 0.156097 0.176993 5 1 1px 179.839074 9.512717 41.907259 10.795372 12.955294 8.963264 4.438327 4.421389 1.546225 0.946740 5 1 1py 179.839074 9.512717 41.907259 10.795372 12.955294 8.963264 4.438327 4.421389 1.546225 0.946740 5 1 1pz 179.839074 9.512717 41.907259 10.795372 12.955294 8.963264 4.438327 4.421389 1.546225 0.946740 6 1 1px 0.373871 0.416718 6 1 1py 0.373871 0.416718 6 1 1pz 0.373871 0.416718 7 1 1px 0.140074 0.122149 7 1 1py 0.140074 0.122149 7 1 1pz 0.140074 0.122149 8 1 1dx2 0.350000 0.262137 8 1 1dxy 0.350000 0.454035 8 1 1dxz 0.350000 0.454035 8 1 1dy2 0.350000 0.262137 8 1 1dyz 0.350000 0.454035 8 1 1dz2 0.350000 0.262137 The atoms of this atomic kind are PAW atoms (GAPW): Hard Gaussian function radius: 1.512 Rho0 radius: 1.512 Maximum GTO radius used for PAW projector construction: 24.566 GAPW Soft Basis Set pob-DZVP_soft Number of orbital shell sets: 8 Number of orbital shells: 8 Number of primitive Cartesian functions: 8 Number of Cartesian basis functions: 19 Number of spherical basis functions: 18 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 2 1 1s 3.637079 -1.024277 1.400205 -0.481456 3 1 1s 0.607136 0.490201 4 1 1s 0.156097 0.176993 5 1 1px 1.546225 0.946740 5 1 1py 1.546225 0.946740 5 1 1pz 1.546225 0.946740 6 1 1px 0.373871 0.416718 6 1 1py 0.373871 0.416718 6 1 1pz 0.373871 0.416718 7 1 1px 0.140074 0.122149 7 1 1py 0.140074 0.122149 7 1 1pz 0.140074 0.122149 8 1 1dx2 0.350000 0.262137 8 1 1dxy 0.350000 0.454035 8 1 1dxz 0.350000 0.454035 8 1 1dy2 0.350000 0.262137 8 1 1dyz 0.350000 0.454035 8 1 1dz2 0.350000 0.262137 AE Potential information for ALL Description: All-electron potential Krack, Parrinello, PCCP 2, 2105 (2000) Gaussian exponent of the core charge distribution: 2.582645 Electronic configuration (s p d ...): 6 8 0 MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 64 - Shell sets: 512 - Shells: 512 - Primitive Cartesian functions: 1152 - Cartesian basis functions: 1216 - Spherical basis functions: 1152 Maximum angular momentum of the orbital basis functions: 2 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 Si 14 0.681166 0.681153 0.681160 14.0000 28.0855 2 1 Si 14 2.043440 2.043459 4.768048 14.0000 28.0855 3 1 Si 14 4.768058 2.043449 2.043463 14.0000 28.0855 4 1 Si 14 2.043436 4.768062 2.043449 14.0000 28.0855 5 1 Si 14 0.681136 3.405757 3.405747 14.0000 28.0855 6 1 Si 14 3.405748 0.681158 3.405741 14.0000 28.0855 7 1 Si 14 3.405756 3.405766 0.681161 14.0000 28.0855 8 1 Si 14 4.768062 4.768060 4.768064 14.0000 28.0855 9 1 Si 14 6.130382 0.681148 0.681153 14.0000 28.0855 10 1 Si 14 7.492696 2.043437 4.768051 14.0000 28.0855 11 1 Si 14 10.217311 2.043459 2.043448 14.0000 28.0855 12 1 Si 14 7.492673 4.768066 2.043443 14.0000 28.0855 13 1 Si 14 6.130385 3.405770 3.405762 14.0000 28.0855 14 1 Si 14 8.855012 0.681149 3.405738 14.0000 28.0855 15 1 Si 14 8.854987 3.405749 0.681159 14.0000 28.0855 16 1 Si 14 10.217292 4.768064 4.768059 14.0000 28.0855 17 1 Si 14 0.681121 6.130377 0.681135 14.0000 28.0855 18 1 Si 14 2.043430 7.492685 4.768061 14.0000 28.0855 19 1 Si 14 4.768044 7.492687 2.043449 14.0000 28.0855 20 1 Si 14 2.043415 10.217296 2.043451 14.0000 28.0855 21 1 Si 14 0.681121 8.854994 3.405767 14.0000 28.0855 22 1 Si 14 3.405748 6.130356 3.405763 14.0000 28.0855 23 1 Si 14 3.405739 8.854983 0.681153 14.0000 28.0855 24 1 Si 14 4.768028 10.217304 4.768048 14.0000 28.0855 25 1 Si 14 6.130369 6.130392 0.681158 14.0000 28.0855 26 1 Si 14 7.492668 7.492664 4.768061 14.0000 28.0855 27 1 Si 14 10.217291 7.492701 2.043442 14.0000 28.0855 28 1 Si 14 7.492645 10.217287 2.043452 14.0000 28.0855 29 1 Si 14 6.130338 8.854980 3.405767 14.0000 28.0855 30 1 Si 14 8.854975 6.130371 3.405749 14.0000 28.0855 31 1 Si 14 8.854977 8.854993 0.681163 14.0000 28.0855 32 1 Si 14 10.217277 10.217295 4.768074 14.0000 28.0855 33 1 Si 14 0.681142 0.681158 6.130350 14.0000 28.0855 34 1 Si 14 2.043437 2.043450 10.217282 14.0000 28.0855 35 1 Si 14 4.768059 2.043450 7.492670 14.0000 28.0855 36 1 Si 14 2.043424 4.768059 7.492673 14.0000 28.0855 37 1 Si 14 0.681124 3.405775 8.854966 14.0000 28.0855 38 1 Si 14 3.405737 0.681147 8.854972 14.0000 28.0855 39 1 Si 14 3.405751 3.405758 6.130367 14.0000 28.0855 40 1 Si 14 4.768043 4.768062 10.217287 14.0000 28.0855 41 1 Si 14 6.130371 0.681146 6.130359 14.0000 28.0855 42 1 Si 14 7.492664 2.043457 10.217275 14.0000 28.0855 43 1 Si 14 10.217300 2.043460 7.492654 14.0000 28.0855 44 1 Si 14 7.492680 4.768070 7.492659 14.0000 28.0855 45 1 Si 14 6.130342 3.405774 8.854974 14.0000 28.0855 46 1 Si 14 8.854983 0.681142 8.854953 14.0000 28.0855 47 1 Si 14 8.854991 3.405766 6.130343 14.0000 28.0855 48 1 Si 14 10.217273 4.768074 10.217254 14.0000 28.0855 49 1 Si 14 0.681115 6.130378 6.130369 14.0000 28.0855 50 1 Si 14 2.043411 7.492674 10.217254 14.0000 28.0855 51 1 Si 14 4.768041 7.492701 7.492666 14.0000 28.0855 52 1 Si 14 2.043395 10.217288 7.492650 14.0000 28.0855 53 1 Si 14 0.681092 8.854988 8.854968 14.0000 28.0855 54 1 Si 14 3.405718 6.130379 8.854956 14.0000 28.0855 55 1 Si 14 3.405711 8.854997 6.130360 14.0000 28.0855 56 1 Si 14 4.768009 10.217294 10.217271 14.0000 28.0855 57 1 Si 14 6.130362 6.130371 6.130370 14.0000 28.0855 58 1 Si 14 7.492660 7.492668 10.217263 14.0000 28.0855 59 1 Si 14 10.217271 7.492694 7.492657 14.0000 28.0855 60 1 Si 14 7.492648 10.217285 7.492668 14.0000 28.0855 61 1 Si 14 6.130347 8.854997 8.854990 14.0000 28.0855 62 1 Si 14 8.854978 6.130383 8.854966 14.0000 28.0855 63 1 Si 14 8.854962 8.854981 6.130370 14.0000 28.0855 64 1 Si 14 10.217248 10.217297 10.217262 14.0000 28.0855 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 128 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: BROYDEN_MIXING charge density mixing in g-space -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Grid distributed over 48 processors PW_GRID| Real space group dimensions 48 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 225.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -72 71 Points: 144 PW_GRID| Bounds 2 -72 71 Points: 144 PW_GRID| Bounds 3 -72 71 Points: 144 PW_GRID| Volume element (a.u.^3) 0.2926E-02 Volume (a.u.^3) 8735.5506 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 62208.0 62208 62208 PW_GRID| G-Rays 432.0 432 432 PW_GRID| Real Space Points 62208.0 62208 62208 PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 48 processors PW_GRID| Real space group dimensions 48 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 75.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -40 40 Points: 81 PW_GRID| Bounds 2 -40 40 Points: 81 PW_GRID| Bounds 3 -40 40 Points: 81 PW_GRID| Volume element (a.u.^3) 0.1644E-01 Volume (a.u.^3) 8735.5506 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 11071.7 11259 10935 PW_GRID| G-Rays 136.7 139 135 PW_GRID| Real Space Points 11071.7 13122 6561 PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 48 processors PW_GRID| Real space group dimensions 48 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 25.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -24 23 Points: 48 PW_GRID| Bounds 2 -24 23 Points: 48 PW_GRID| Bounds 3 -24 23 Points: 48 PW_GRID| Volume element (a.u.^3) 0.7899E-01 Volume (a.u.^3) 8735.5506 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 2304.0 2448 2208 PW_GRID| G-Rays 48.0 51 46 PW_GRID| Real Space Points 2304.0 2304 2304 PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 48 processors PW_GRID| Real space group dimensions 6 8 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 8.3 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -13 13 Points: 27 PW_GRID| Bounds 2 -13 13 Points: 27 PW_GRID| Bounds 3 -13 13 Points: 27 PW_GRID| Volume element (a.u.^3) 0.4438 Volume (a.u.^3) 8735.5506 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 410.1 486 351 PW_GRID| G-Rays 15.2 18 13 PW_GRID| Real Space Points 410.1 540 324 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -72 71 Points: 144 RS_GRID| Bounds 2 -72 71 Points: 144 RS_GRID| Bounds 3 -72 71 Points: 144 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 28 RS_GRID| Real space distribution over 8 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 28 RS_GRID| Distribution Average Max Min RS_GRID| Planes 80.0 80 80 RS_GRID| Distribution Average Max Min RS_GRID| Planes 74.0 74 74 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -40 40 Points: 81 RS_GRID| Bounds 2 -40 40 Points: 81 RS_GRID| Bounds 3 -40 40 Points: 81 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -24 23 Points: 48 RS_GRID| Bounds 2 -24 23 Points: 48 RS_GRID| Bounds 3 -24 23 Points: 48 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -13 13 Points: 27 RS_GRID| Bounds 2 -13 13 Points: 27 RS_GRID| Bounds 3 -13 13 Points: 27 RS_GRID| Real space fully replicated RS_GRID| Group size 1 *** WARNING in hfx_types.F:1968 :: Periodic Hartree Fock calculation *** *** requested with use of a truncated or shortrange potential. The cutoff *** *** radius is larger than half the minimal cell dimension. This may lead *** *** to unphysical total energies. Reduce the cutoff radius in order to *** *** avoid possible problems. *** HFX_INFO| Replica ID: 1 HFX_INFO| FRACTION: 0.2500000000 HFX_INFO| Interaction Potential: SHORTRANGE HFX_INFO| Omega: 0.1100000000 HFX_INFO| Cutoff Radius [angstrom]: 20.0467199179 HFX_INFO| EPS_SCHWARZ: 1.0E-10 HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06 HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01 HFX_INFO| NBINS: 64 HFX_INFO| BLOCK_SIZE: 1 HFX_INFO| NUMBER_OF_SHELLS: AUTO HFX_INFO| Number of periodic shells considered: -1 HFX_INFO| Number of periodic cells considered: 251 CELL_OPT| Pressure tolerance [bar]: 100.0 CELL_OPT| Keep angles between the cell vectors: NO CELL_OPT| Keep cell symmetry: NO CELL_OPT| Constraint: NONE BFGS| Use rational function optimization for step estimation: NO BFGS| Use model Hessian for initial guess: NO BFGS| Restart Hessian: NO BFGS| Trust radius: 0.378 ******************************************************************************* *** STARTING CELL OPTIMIZATION *** *** BFGS *** ******************************************************************************* CELL| Volume [angstrom^3]: 1294.475034 CELL| Vector a [angstrom]: 10.898 0.000 0.000 |a| = 10.898471 CELL| Vector b [angstrom]: -0.000 10.898 0.000 |b| = 10.898446 CELL| Vector c [angstrom]: -0.000 -0.000 10.898 |c| = 10.898419 CELL| Angle (b,c), alpha [degree]: 90.000013 CELL| Angle (a,c), beta [degree]: 90.000138 CELL| Angle (a,b), gamma [degree]: 90.000200 CELL| Numerically orthorhombic: NO ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 55824 cutoff [a.u.] 225.00 count for grid 2: 5184 cutoff [a.u.] 75.00 count for grid 3: 4416 cutoff [a.u.] 25.00 count for grid 4: 384 cutoff [a.u.] 8.33 total gridlevel count : 65808 PW_GRID| Information for grid number 5 PW_GRID| Grid distributed over 48 processors PW_GRID| Real space group dimensions 48 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 225.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -72 71 Points: 144 PW_GRID| Bounds 2 -72 71 Points: 144 PW_GRID| Bounds 3 -72 71 Points: 144 PW_GRID| Volume element (a.u.^3) 0.2926E-02 Volume (a.u.^3) 8735.5506 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 62208.0 62208 62208 PW_GRID| G-Rays 432.0 432 432 PW_GRID| Real Space Points 62208.0 62208 62208 PW_GRID| Information for grid number 6 PW_GRID| Number of the reference grid 5 PW_GRID| Grid distributed over 48 processors PW_GRID| Real space group dimensions 48 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 75.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -40 40 Points: 81 PW_GRID| Bounds 2 -40 40 Points: 81 PW_GRID| Bounds 3 -40 40 Points: 81 PW_GRID| Volume element (a.u.^3) 0.1644E-01 Volume (a.u.^3) 8735.5506 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 11071.7 11259 10935 PW_GRID| G-Rays 136.7 139 135 PW_GRID| Real Space Points 11071.7 13122 6561 PW_GRID| Information for grid number 7 PW_GRID| Number of the reference grid 5 PW_GRID| Grid distributed over 48 processors PW_GRID| Real space group dimensions 48 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 25.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -24 23 Points: 48 PW_GRID| Bounds 2 -24 23 Points: 48 PW_GRID| Bounds 3 -24 23 Points: 48 PW_GRID| Volume element (a.u.^3) 0.7899E-01 Volume (a.u.^3) 8735.5506 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 2304.0 2448 2208 PW_GRID| G-Rays 48.0 51 46 PW_GRID| Real Space Points 2304.0 2304 2304 PW_GRID| Information for grid number 8 PW_GRID| Number of the reference grid 5 PW_GRID| Grid distributed over 48 processors PW_GRID| Real space group dimensions 6 8 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 8.3 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -13 13 Points: 27 PW_GRID| Bounds 2 -13 13 Points: 27 PW_GRID| Bounds 3 -13 13 Points: 27 PW_GRID| Volume element (a.u.^3) 0.4438 Volume (a.u.^3) 8735.5506 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 410.1 486 351 PW_GRID| G-Rays 15.2 18 13 PW_GRID| Real Space Points 410.1 540 324 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -72 71 Points: 144 RS_GRID| Bounds 2 -72 71 Points: 144 RS_GRID| Bounds 3 -72 71 Points: 144 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 28 RS_GRID| Real space distribution over 8 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 28 RS_GRID| Distribution Average Max Min RS_GRID| Planes 80.0 80 80 RS_GRID| Distribution Average Max Min RS_GRID| Planes 74.0 74 74 RS_GRID| Information for grid number 6 RS_GRID| Bounds 1 -40 40 Points: 81 RS_GRID| Bounds 2 -40 40 Points: 81 RS_GRID| Bounds 3 -40 40 Points: 81 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 7 RS_GRID| Bounds 1 -24 23 Points: 48 RS_GRID| Bounds 2 -24 23 Points: 48 RS_GRID| Bounds 3 -24 23 Points: 48 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 8 RS_GRID| Bounds 1 -13 13 Points: 27 RS_GRID| Bounds 2 -13 13 Points: 27 RS_GRID| Bounds 3 -13 13 Points: 27 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Number of electrons: 896 Number of occupied orbitals: 448 Number of molecular orbitals: 448 Number of orbital functions: 1152 Number of independent orbital functions: 1152 Extrapolation method: initial_guess Atomic guess: The first density matrix is obtained in terms of atomic orbitals and electronic configurations assigned to each atomic kind Guess for atomic kind: Si Electronic structure Total number of core electrons 0.00 Total number of valence electrons 14.00 Total number of electrons 14.00 Multiplicity not specified S 2.00 2.00 2.00 P 6.00 2.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.550555 -288.038056508584 2 0.153705 -288.058712409420 3 0.914701E-02 -288.061225064721 4 0.312971E-03 -288.061255877673 5 0.236042E-06 -288.061255916013 Energy components [Hartree] Total Energy :: -288.061255916013 Band Energy :: -162.205361894834 Kinetic Energy :: 287.566944828406 Potential Energy :: -575.628200744419 Virial (-V/T) :: 2.001718942655 Core Energy :: -400.619338813168 XC Energy :: -19.589409229603 Coulomb Energy :: 132.147492126758 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 2.000 -65.147475 -1772.752946 2 0 2.000 -5.037212 -137.069512 3 0 2.000 -0.357861 -9.737892 1 1 6.000 -3.482868 -94.773666 2 1 2.000 -0.111528 -3.034834 Total Electron Density at R=0: 1593.329931 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 896 896.000 1.000 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 637 HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 293886405500 HFX_MEM_INFO| Number of sph. ERI's calculated: 1306808824 HFX_MEM_INFO| Number of sph. ERI's stored in-core: 0 HFX_MEM_INFO| Number of sph. ERI's stored on disk: 1306808824 HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 0 HFX_MEM_INFO| Whereof max-vals [MiB]: 1 HFX_MEM_INFO| Total compression factor ERI's RAM: 0.00 HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 3289 HFX_MEM_INFO| Total compression factor ERI's disk: 3.03 HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 10 HFX_MEM_INFO| Size of buffers [MiB]: 2 HFX_MEM_INFO| Number of periodic image cells considered: 251 HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 652 1 NoMix/Diag. 0.20E+00 47.2 0.71709992 -18526.7569924387 -1.85E+04 2 Broy./Diag. 0.20E+00 2.3 0.49445697 -18525.4799292308 1.28E+00 3 Broy./Diag. 0.20E+00 2.0 0.47053522 -18520.0738809594 5.41E+00 4 Broy./Diag. 0.20E+00 1.9 0.43817624 -18516.5225421498 3.55E+00 5 Broy./Diag. 0.20E+00 1.9 0.42613652 -18516.1840564534 3.38E-01 6 Broy./Diag. 0.20E+00 2.0 0.40621508 -18517.0644447763 -8.80E-01 7 Broy./Diag. 0.20E+00 2.1 0.38959669 -18516.1004354077 9.64E-01 8 Broy./Diag. 0.20E+00 2.1 0.37089939 -18516.7857877685 -6.85E-01 9 Broy./Diag. 0.20E+00 1.9 0.35568213 -18515.9740487990 8.12E-01 10 Broy./Diag. 0.20E+00 1.9 0.33823930 -18516.7284594105 -7.54E-01 11 Broy./Diag. 0.20E+00 1.9 0.32409546 -18516.0095918390 7.19E-01 12 Broy./Diag. 0.20E+00 1.9 0.30819226 -18516.7015652958 -6.92E-01 13 Broy./Diag. 0.20E+00 1.9 0.29512969 -18516.0460670327 6.55E-01 14 Broy./Diag. 0.20E+00 1.9 0.28065488 -18516.6744641530 -6.28E-01 15 Broy./Diag. 0.20E+00 1.9 0.26861519 -18516.0758790379 5.99E-01 16 Broy./Diag. 0.20E+00 2.0 0.25545833 -18516.6515064355 -5.76E-01 17 Broy./Diag. 0.20E+00 2.0 0.24437678 -18516.1035919321 5.48E-01 18 Broy./Diag. 0.20E+00 1.9 0.23242030 -18516.6292818746 -5.26E-01 19 Broy./Diag. 0.20E+00 1.9 0.22224152 -18516.1302312978 4.99E-01 20 Broy./Diag. 0.20E+00 1.9 0.21138783 -18516.6087588734 -4.79E-01 21 Broy./Diag. 0.20E+00 1.9 0.20205313 -18516.1541957784 4.55E-01 22 Broy./Diag. 0.20E+00 1.9 0.19220393 -18516.5896413148 -4.35E-01 23 Broy./Diag. 0.20E+00 1.9 0.18365441 -18516.1757369866 4.14E-01 24 Broy./Diag. 0.20E+00 1.9 0.17471934 -18516.5720320686 -3.96E-01 25 Broy./Diag. 0.20E+00 2.0 0.16689752 -18516.1953945768 3.77E-01 26 Broy./Diag. 0.20E+00 1.9 0.15879347 -18516.5557653066 -3.60E-01 27 Broy./Diag. 0.20E+00 1.9 0.15164464 -18516.2132518885 3.43E-01 28 Broy./Diag. 0.20E+00 1.9 0.14429559 -18516.5408248651 -3.28E-01 29 Broy./Diag. 0.20E+00 1.9 0.13776728 -18516.2294248861 3.11E-01 30 Broy./Diag. 0.20E+00 1.9 0.13110345 -18516.5271301185 -2.98E-01 31 Broy./Diag. 0.20E+00 1.9 0.12514607 -18516.2440892011 2.83E-01 32 Broy./Diag. 0.20E+00 1.9 0.11910385 -18516.5145978270 -2.71E-01 33 Broy./Diag. 0.20E+00 1.9 0.11367085 -18516.2573916870 2.57E-01 34 Broy./Diag. 0.20E+00 1.9 0.10819235 -18516.5031374545 -2.46E-01 35 Broy./Diag. 0.20E+00 1.9 0.10324021 -18516.2694462406 2.34E-01 36 Broy./Diag. 0.20E+00 1.9 0.09827280 -18516.4926675874 -2.23E-01 37 Broy./Diag. 0.20E+00 1.9 0.09376105 -18516.2803675142 2.12E-01 38 Broy./Diag. 0.20E+00 1.9 0.08925691 -18516.4831091656 -2.03E-01 39 Broy./Diag. 0.20E+00 2.0 0.08514804 -18516.2902619873 1.93E-01 40 Broy./Diag. 0.20E+00 1.9 0.08106378 -18516.4743872215 -1.84E-01 41 Broy./Diag. 0.20E+00 1.9 0.07732313 -18516.2992248452 1.75E-01 42 Broy./Diag. 0.20E+00 1.9 0.07361941 -18516.4664316818 -1.67E-01 43 Broy./Diag. 0.20E+00 1.9 0.07021501 -18516.3073426116 1.59E-01 44 Broy./Diag. 0.20E+00 1.9 0.06685618 -18516.4591779363 -1.52E-01 45 Broy./Diag. 0.20E+00 1.9 0.06375863 -18516.3146948372 1.44E-01 46 Broy./Diag. 0.20E+00 1.9 0.06071237 -18516.4525661849 -1.38E-01 47 Broy./Diag. 0.20E+00 1.9 0.05789467 -18516.3213537146 1.31E-01 48 Broy./Diag. 0.20E+00 1.9 0.05513171 -18516.4465412114 -1.25E-01 49 Broy./Diag. 0.20E+00 2.0 0.05256911 -18516.3273914047 1.19E-01 50 Broy./Diag. 0.20E+00 1.9 0.05006294 -18516.4410522713 -1.14E-01 51 Broy./Diag. 0.20E+00 2.0 0.04773276 -18516.3328513339 1.08E-01 52 Broy./Diag. 0.20E+00 1.9 0.04545936 -18516.4360525878 -1.03E-01 53 Broy./Diag. 0.20E+00 1.9 0.04334085 -18516.3377966232 9.83E-02 54 Broy./Diag. 0.20E+00 1.9 0.04127847 -18516.4314994443 -9.37E-02 55 Broy./Diag. 0.20E+00 1.9 0.03935268 -18516.3422759901 8.92E-02 56 Broy./Diag. 0.20E+00 2.0 0.03748162 -18516.4273535803 -8.51E-02 57 Broy./Diag. 0.20E+00 2.1 0.03573124 -18516.3463334743 8.10E-02 58 Broy./Diag. 0.20E+00 2.0 0.03403364 -18516.4235790462 -7.72E-02 59 Broy./Diag. 0.20E+00 1.9 0.03244286 -18516.3500089278 7.36E-02 60 Broy./Diag. 0.20E+00 2.0 0.03090257 -18516.4201429491 -7.01E-02 61 Broy./Diag. 0.20E+00 2.0 0.02945698 -18516.3533384085 6.68E-02 62 Broy./Diag. 0.20E+00 1.9 0.02805934 -18516.4170152088 -6.37E-02 63 Broy./Diag. 0.20E+00 1.9 0.02674581 -18516.3563545349 6.07E-02 64 Broy./Diag. 0.20E+00 1.9 0.02547754 -18516.4141683379 -5.78E-02 65 Broy./Diag. 0.20E+00 1.9 0.02428409 -18516.3590868183 5.51E-02 66 Broy./Diag. 0.20E+00 1.9 0.02313317 -18516.4115772336 -5.25E-02 67 Broy./Diag. 0.20E+00 1.9 0.02204891 -18516.3615619621 5.00E-02 68 Broy./Diag. 0.20E+00 2.0 0.02100443 -18516.4092189840 -4.77E-02 69 Broy./Diag. 0.20E+00 2.0 0.02001942 -18516.3638041320 4.54E-02 70 Broy./Diag. 0.20E+00 1.9 0.01907150 -18516.4070726871 -4.33E-02 71 Broy./Diag. 0.20E+00 1.9 0.01817671 -18516.3658352012 4.12E-02 72 Broy./Diag. 0.20E+00 1.9 0.01731639 -18516.4051192838 -3.93E-02 73 Broy./Diag. 0.20E+00 1.9 0.01650359 -18516.3676749728 3.74E-02 74 Broy./Diag. 0.20E+00 1.9 0.01572276 -18516.4033414043 -3.57E-02 75 Broy./Diag. 0.20E+00 2.3 0.01498447 -18516.3693413797 3.40E-02 76 Broy./Diag. 0.20E+00 2.0 0.01427575 -18516.4017232247 -3.24E-02 77 Broy./Diag. 0.20E+00 2.1 0.01360517 -18516.3708506658 3.09E-02