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| Number of 3D layers SINGLE DBCSR| Use MPI memory allocation T DBCSR| Use RMA algorithm F DBCSR| Use Communication thread T DBCSR| Communication thread load 87 **** **** ****** ** PROGRAM STARTED AT 2021-12-13 11:26:03.640 ***** ** *** *** ** PROGRAM STARTED ON s05r2b43 ** **** ****** PROGRAM STARTED BY icre12895 ***** ** ** ** ** PROGRAM PROCESS ID 186644 **** ** ******* ** PROGRAM STARTED IN /gpfs/projects/icre12/Cu5Graphene/Dis tances/Cu_2.12/Redo/Bigger/Flipped/NE B CP2K| version string: CP2K version 7.1 CP2K| source code revision number: git:e635599 CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack max_contr=4 mkl CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at mié feb 10 15:48:04 CET 2021 CP2K| Program compiled on login2 CP2K| Program compiled for MN4-x86-64-intel-impi2 CP2K| Data directory path /gpfs/apps/MN4/CP2K/SRC/cp2k-7.1/data CP2K| Input file name Cu5C_2.1.inp 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 ./Cu_2.1.xyz GLOBAL| Method name CP2K GLOBAL| Project name Copper GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type BAND 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 96 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8160 CPU @ 2.10GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 98621924 98621924 98621924 98621924 MEMORY| MemFree 89012100 89009624 89012100 89010862 MEMORY| Buffers 492 492 568 530 MEMORY| Cached 346172 346172 437800 391986 MEMORY| Slab 663452 648932 663452 656192 MEMORY| SReclaimable 38860 33656 38860 36258 MEMORY| MemLikelyFree 89397624 89397624 89481648 89439636 *** 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]: 3168.400 CELL_TOP| Vector a [angstrom 24.691 0.000 0.000 |a| = 24.691 CELL_TOP| Vector b [angstrom 7.407 12.832 0.000 |b| = 14.816 CELL_TOP| Vector c [angstrom 0.000 0.000 10.000 |c| = 10.000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000 CELL_TOP| Angle (a,c), beta [degree]: 90.000 CELL_TOP| Angle (a,b), gamma [degree]: 60.007 CELL_TOP| Numerically orthorhombic: NO GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 3168.400 CELL| Vector a [angstrom]: 24.691 0.000 0.000 |a| = 24.691 CELL| Vector b [angstrom]: 7.407 12.832 0.000 |b| = 14.816 CELL| Vector c [angstrom]: 0.000 0.000 10.000 |c| = 10.000 CELL| Angle (b,c), alpha [degree]: 90.000 CELL| Angle (a,c), beta [degree]: 90.000 CELL| Angle (a,b), gamma [degree]: 60.007 CELL| Numerically orthorhombic: NO CELL_REF| Volume [angstrom^3]: 3168.400 CELL_REF| Vector a [angstrom 24.691 0.000 0.000 |a| = 24.691 CELL_REF| Vector b [angstrom 7.407 12.832 0.000 |b| = 14.816 CELL_REF| Vector c [angstrom 0.000 0.000 10.000 |c| = 10.000 CELL_REF| Angle (b,c), alpha [degree]: 90.000 CELL_REF| Angle (a,c), beta [degree]: 90.000 CELL_REF| Angle (a,b), gamma [degree]: 60.007 CELL_REF| Numerically orthorhombic: NO *** WARNING in cryssym.F:166 :: Symmetry library SPGLIB not available *** ******************************************************************************* Kpoints ******************************************************************************* BRILLOUIN| K-point scheme Monkhorst-Pack BRILLOUIN| K-Point grid 2 2 1 BRILLOUIN| Accuracy in Symmetry determination 0.100000E-05 BRILLOUIN| K-Point point group symmetrization OFF BRILLOUIN| Wavefunction type COMPLEX BRILLOUIN| List of Kpoints [2 Pi/Bohr] 2 BRILLOUIN| Number Weight X Y Z BRILLOUIN| 1 0.50000 -0.25000 -0.25000 0.00000 BRILLOUIN| 2 0.50000 -0.25000 0.25000 0.00000 ******************************************************************************* ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2019) ** ** ** ******************************************************************************* 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 NN10 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){spin unpolarized} QS| Method: GPW QS| Density plane wave grid type NON-SPHERICAL FULLSPACE QS| Number of grid levels: 4 QS| Density cutoff [a.u.]: 250.0 QS| Multi grid cutoff [a.u.]: 1) grid level 250.0 QS| 2) grid level 83.3 QS| 3) grid level 27.8 QS| 4) grid level 9.3 QS| Grid level progression factor: 3.0 QS| Relative density cutoff [a.u.]: 20.0 QS| Consistent realspace mapping and integration QS| Interaction thresholds: eps_pgf_orb: 1.0E-05 QS| eps_filter_matrix: 0.0E+00 QS| eps_core_charge: 1.0E-14 QS| eps_rho_gspace: 1.0E-12 QS| eps_rho_rspace: 1.0E-12 QS| eps_gvg_rspace: 1.0E-06 QS| eps_ppl: 1.0E-02 QS| eps_ppnl: 1.0E-08 ATOMIC KIND INFORMATION 1. Atomic kind: C Number of atoms: 120 Orbital Basis Set DZVP-MOLOPT-SR-GTH Number of orbital shell sets: 1 Number of orbital shells: 5 Number of primitive Cartesian functions: 5 Number of Cartesian basis functions: 14 Number of spherical basis functions: 13 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 2s 5.605331 0.322515 2.113016 0.213043 0.769911 -0.209686 0.348157 -0.219794 0.128212 -0.022789 1 2 3s 5.605331 0.552234 2.113016 0.082072 0.769911 0.007843 0.348157 0.136893 0.128212 0.074283 1 3 3px 5.605331 -0.703879 2.113016 -0.642521 0.769911 -0.374851 0.348157 -0.139743 0.128212 -0.027849 1 3 3py 5.605331 -0.703879 2.113016 -0.642521 0.769911 -0.374851 0.348157 -0.139743 0.128212 -0.027849 1 3 3pz 5.605331 -0.703879 2.113016 -0.642521 0.769911 -0.374851 0.348157 -0.139743 0.128212 -0.027849 1 4 4px 5.605331 -0.480376 2.113016 -0.552894 0.769911 -0.316145 0.348157 0.210505 0.128212 0.076095 1 4 4py 5.605331 -0.480376 2.113016 -0.552894 0.769911 -0.316145 0.348157 0.210505 0.128212 0.076095 1 4 4pz 5.605331 -0.480376 2.113016 -0.552894 0.769911 -0.316145 0.348157 0.210505 0.128212 0.076095 1 5 4dx2 5.605331 0.640026 2.113016 0.274300 0.769911 0.446711 0.348157 0.028674 0.128212 0.029790 1 5 4dxy 5.605331 1.108557 2.113016 0.475102 0.769911 0.773726 0.348157 0.049666 0.128212 0.051599 1 5 4dxz 5.605331 1.108557 2.113016 0.475102 0.769911 0.773726 0.348157 0.049666 0.128212 0.051599 1 5 4dy2 5.605331 0.640026 2.113016 0.274300 0.769911 0.446711 0.348157 0.028674 0.128212 0.029790 1 5 4dyz 5.605331 1.108557 2.113016 0.475102 0.769911 0.773726 0.348157 0.049666 0.128212 0.051599 1 5 4dz2 5.605331 0.640026 2.113016 0.274300 0.769911 0.446711 0.348157 0.028674 0.128212 0.029790 GTH Potential information for GTH-PBE Description: Goedecker-Teter-Hutter pseudopotential Goedecker et al., PRB 54, 1703 (1996) Hartwigsen et al., PRB 58, 3641 (1998) Krack, TCA 114, 145 (2005) Gaussian exponent of the core charge distribution: 4.364419 Electronic configuration (s p d ...): 2 2 Parameters of the local part of the GTH pseudopotential: rloc C1 C2 C3 C4 0.338471 -8.803674 1.339211 Parameters of the non-local part of the GTH pseudopotential: l r(l) h(i,j,l) 0 0.302576 9.622487 1 0.291507 2. Atomic kind: Cu Number of atoms: 10 Orbital Basis Set DZVP-MOLOPT-SR-GTH Number of orbital shell sets: 1 Number of orbital shells: 7 Number of primitive Cartesian functions: 6 Number of Cartesian basis functions: 30 Number of spherical basis functions: 25 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 2s 5.804051 0.045596 2.947778 -0.139279 1.271621 0.214572 0.517174 0.085605 0.198007 -0.138200 0.061684 -0.053295 1 2 3s 5.804051 0.130403 2.947778 -0.161341 1.271621 -0.101039 0.517174 -0.345250 0.198007 0.499925 0.061684 -0.162382 1 3 3px 5.804051 -0.066551 2.947778 0.111915 1.271621 -0.204459 0.517174 0.040237 0.198007 0.099394 0.061684 0.024283 1 3 3py 5.804051 -0.066551 2.947778 0.111915 1.271621 -0.204459 0.517174 0.040237 0.198007 0.099394 0.061684 0.024283 1 3 3pz 5.804051 -0.066551 2.947778 0.111915 1.271621 -0.204459 0.517174 0.040237 0.198007 0.099394 0.061684 0.024283 1 4 4px 5.804051 -0.329266 2.947778 0.140173 1.271621 0.545791 0.517174 0.280404 0.198007 -0.321326 0.061684 0.055470 1 4 4py 5.804051 -0.329266 2.947778 0.140173 1.271621 0.545791 0.517174 0.280404 0.198007 -0.321326 0.061684 0.055470 1 4 4pz 5.804051 -0.329266 2.947778 0.140173 1.271621 0.545791 0.517174 0.280404 0.198007 -0.321326 0.061684 0.055470 1 5 4dx2 5.804051 9.381621 2.947778 3.660256 1.271621 0.792510 0.517174 0.128389 0.198007 0.013938 0.061684 0.000367 1 5 4dxy 5.804051 16.249444 2.947778 6.339749 1.271621 1.372667 0.517174 0.222377 0.198007 0.024141 0.061684 0.000636 1 5 4dxz 5.804051 16.249444 2.947778 6.339749 1.271621 1.372667 0.517174 0.222377 0.198007 0.024141 0.061684 0.000636 1 5 4dy2 5.804051 9.381621 2.947778 3.660256 1.271621 0.792510 0.517174 0.128389 0.198007 0.013938 0.061684 0.000367 1 5 4dyz 5.804051 16.249444 2.947778 6.339749 1.271621 1.372667 0.517174 0.222377 0.198007 0.024141 0.061684 0.000636 1 5 4dz2 5.804051 9.381621 2.947778 3.660256 1.271621 0.792510 0.517174 0.128389 0.198007 0.013938 0.061684 0.000367 1 6 5dx2 5.804051 -3.189865 2.947778 -1.988097 1.271621 -0.492759 0.517174 0.080183 0.198007 0.017863 0.061684 0.009947 1 6 5dxy 5.804051 -5.525009 2.947778 -3.443486 1.271621 -0.853484 0.517174 0.138882 0.198007 0.030940 0.061684 0.017228 1 6 5dxz 5.804051 -5.525009 2.947778 -3.443486 1.271621 -0.853484 0.517174 0.138882 0.198007 0.030940 0.061684 0.017228 1 6 5dy2 5.804051 -3.189865 2.947778 -1.988097 1.271621 -0.492759 0.517174 0.080183 0.198007 0.017863 0.061684 0.009947 1 6 5dyz 5.804051 -5.525009 2.947778 -3.443486 1.271621 -0.853484 0.517174 0.138882 0.198007 0.030940 0.061684 0.017228 1 6 5dz2 5.804051 -3.189865 2.947778 -1.988097 1.271621 -0.492759 0.517174 0.080183 0.198007 0.017863 0.061684 0.009947 1 7 5fx3 5.804051 -1.183361 2.947778 0.859927 1.271621 -0.674185 0.517174 -0.156063 0.198007 -0.018231 0.061684 0.001772 1 7 5fx2y 5.804051 -2.646075 2.947778 1.922855 1.271621 -1.507524 0.517174 -0.348968 0.198007 -0.040766 0.061684 0.003961 1 7 5fx2z 5.804051 -2.646075 2.947778 1.922855 1.271621 -1.507524 0.517174 -0.348968 0.198007 -0.040766 0.061684 0.003961 1 7 5fxy2 5.804051 -2.646075 2.947778 1.922855 1.271621 -1.507524 0.517174 -0.348968 0.198007 -0.040766 0.061684 0.003961 1 7 5fxyz 5.804051 -4.583137 2.947778 3.330483 1.271621 -2.611108 0.517174 -0.604431 0.198007 -0.070608 0.061684 0.006861 1 7 5fxz2 5.804051 -2.646075 2.947778 1.922855 1.271621 -1.507524 0.517174 -0.348968 0.198007 -0.040766 0.061684 0.003961 1 7 5fy3 5.804051 -1.183361 2.947778 0.859927 1.271621 -0.674185 0.517174 -0.156063 0.198007 -0.018231 0.061684 0.001772 1 7 5fy2z 5.804051 -2.646075 2.947778 1.922855 1.271621 -1.507524 0.517174 -0.348968 0.198007 -0.040766 0.061684 0.003961 1 7 5fyz2 5.804051 -2.646075 2.947778 1.922855 1.271621 -1.507524 0.517174 -0.348968 0.198007 -0.040766 0.061684 0.003961 1 7 5fz3 5.804051 -1.183361 2.947778 0.859927 1.271621 -0.674185 0.517174 -0.156063 0.198007 -0.018231 0.061684 0.001772 GTH Potential information for GTH-PBE Description: Goedecker-Teter-Hutter pseudopotential Goedecker et al., PRB 54, 1703 (1996) Hartwigsen et al., PRB 58, 3641 (1998) Krack, TCA 114, 145 (2005) Gaussian exponent of the core charge distribution: 1.779993 Electronic configuration (s p d ...): 1 0 10 Parameters of the local part of the GTH pseudopotential: rloc C1 C2 C3 C4 0.530000 Parameters of the non-local part of the GTH pseudopotential: l r(l) h(i,j,l) 0 0.431355 9.693805 -6.470165 1.935952 -6.470165 11.501774 -4.998607 1.935952 -4.998607 3.967521 1 0.561392 2.545473 -0.784636 -0.784636 0.928394 2 0.264555 -12.828614 MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 130 - Shell sets: 130 - Shells: 670 - Primitive Cartesian functions: 660 - Cartesian basis functions: 1980 - Spherical basis functions: 1810 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 C 6 -3.086224 0.356303 2.898404 4.00 12.0107 2 1 C 6 -1.851511 2.495178 2.898404 4.00 12.0107 3 1 C 6 -0.617083 0.356305 2.898404 4.00 12.0107 4 1 C 6 -0.616493 1.782535 2.898404 4.00 12.0107 5 1 C 6 -0.617179 4.633740 2.898404 4.00 12.0107 6 1 C 6 0.617631 2.495180 2.898404 4.00 12.0107 7 1 C 6 0.617862 3.921165 2.898404 4.00 12.0107 8 1 C 6 0.617052 6.772289 2.898404 4.00 12.0107 9 1 C 6 1.852060 0.356306 2.898404 4.00 12.0107 10 1 C 6 1.852649 1.782537 2.898404 4.00 12.0107 11 1 C 6 1.851962 4.633742 2.898404 4.00 12.0107 12 1 C 6 1.852089 6.059685 2.898404 4.00 12.0107 13 1 C 6 1.851765 8.911164 2.898404 4.00 12.0107 14 1 C 6 3.086773 2.495182 2.898404 4.00 12.0107 15 1 C 6 3.087004 3.921167 2.898404 4.00 12.0107 16 1 C 6 3.086193 6.772291 2.898404 4.00 12.0107 17 1 C 6 3.086783 8.198521 2.898404 4.00 12.0107 18 1 C 6 3.086096 11.049726 2.898404 4.00 12.0107 19 1 C 6 4.321205 0.356306 2.898404 4.00 12.0107 20 1 C 6 4.321793 1.782537 2.898404 4.00 12.0107 21 1 C 6 4.321105 4.633744 2.898404 4.00 12.0107 22 1 C 6 4.321231 6.059687 2.898404 4.00 12.0107 23 1 C 6 4.320906 8.911166 2.898404 4.00 12.0107 24 1 C 6 4.321138 10.337151 2.898404 4.00 12.0107 25 1 C 6 5.555919 2.495182 2.898404 4.00 12.0107 26 1 C 6 5.556148 3.921167 2.898404 4.00 12.0107 27 1 C 6 5.555336 6.772293 2.898404 4.00 12.0107 28 1 C 6 5.555925 8.198523 2.898404 4.00 12.0107 29 1 C 6 5.555238 11.049728 2.898404 4.00 12.0107 30 1 C 6 5.555365 12.475671 2.898404 4.00 12.0107 31 1 C 6 6.790353 0.356305 2.898404 4.00 12.0107 32 1 C 6 6.790940 1.782536 2.898404 4.00 12.0107 33 1 C 6 6.790250 4.633744 2.898404 4.00 12.0107 34 1 C 6 6.790375 6.059688 2.898404 4.00 12.0107 35 1 C 6 6.790049 8.911167 2.898404 4.00 12.0107 36 1 C 6 6.790280 10.337152 2.898404 4.00 12.0107 37 1 C 6 8.025066 2.495180 2.898404 4.00 12.0107 38 1 C 6 8.025295 3.921166 2.898404 4.00 12.0107 39 1 C 6 8.024481 6.772292 2.898404 4.00 12.0107 40 1 C 6 8.025069 8.198523 2.898404 4.00 12.0107 41 1 C 6 8.024381 11.049730 2.898404 4.00 12.0107 42 1 C 6 8.024506 12.475673 2.898404 4.00 12.0107 43 1 C 6 9.259502 0.356303 2.898404 4.00 12.0107 44 1 C 6 9.260089 1.782535 2.898404 4.00 12.0107 45 1 C 6 9.259398 4.633742 2.898404 4.00 12.0107 46 1 C 6 9.259521 6.059687 2.898404 4.00 12.0107 47 1 C 6 9.259195 8.911167 2.898404 4.00 12.0107 48 1 C 6 9.259424 10.337153 2.898404 4.00 12.0107 49 1 C 6 10.494215 2.495178 2.898404 4.00 12.0107 50 1 C 6 10.494443 3.921164 2.898404 4.00 12.0107 51 1 C 6 10.493629 6.772291 2.898404 4.00 12.0107 52 1 C 6 10.494216 8.198522 2.898404 4.00 12.0107 53 1 C 6 10.493526 11.049730 2.898404 4.00 12.0107 54 1 C 6 10.493651 12.475674 2.898404 4.00 12.0107 55 1 C 6 11.728652 0.356300 2.898404 4.00 12.0107 56 1 C 6 11.729238 1.782532 2.898404 4.00 12.0107 57 1 C 6 11.728547 4.633740 2.898404 4.00 12.0107 58 1 C 6 11.728670 6.059685 2.898404 4.00 12.0107 59 1 C 6 11.728342 8.911166 2.898404 4.00 12.0107 60 1 C 6 11.728571 10.337152 2.898404 4.00 12.0107 61 1 C 6 12.963364 2.495176 2.898404 4.00 12.0107 62 1 C 6 12.963592 3.921162 2.898404 4.00 12.0107 63 1 C 6 12.962778 6.772289 2.898404 4.00 12.0107 64 1 C 6 12.963364 8.198520 2.898404 4.00 12.0107 65 1 C 6 12.962674 11.049728 2.898404 4.00 12.0107 66 1 C 6 12.962797 12.475673 2.898404 4.00 12.0107 67 1 C 6 14.197799 0.356299 2.898404 4.00 12.0107 68 1 C 6 14.198386 1.782531 2.898404 4.00 12.0107 69 1 C 6 14.197695 4.633738 2.898404 4.00 12.0107 70 1 C 6 14.197819 6.059683 2.898404 4.00 12.0107 71 1 C 6 14.197491 8.911164 2.898404 4.00 12.0107 72 1 C 6 14.197719 10.337150 2.898404 4.00 12.0107 73 1 C 6 15.432512 2.495175 2.898404 4.00 12.0107 74 1 C 6 15.432741 3.921161 2.898404 4.00 12.0107 75 1 C 6 15.431927 6.772287 2.898404 4.00 12.0107 76 1 C 6 15.432514 8.198518 2.898404 4.00 12.0107 77 1 C 6 15.431822 11.049726 2.898404 4.00 12.0107 78 1 C 6 15.431946 12.475671 2.898404 4.00 12.0107 79 1 C 6 16.666944 0.356299 2.898404 4.00 12.0107 80 1 C 6 16.667532 1.782530 2.898404 4.00 12.0107 81 1 C 6 16.666843 4.633737 2.898404 4.00 12.0107 82 1 C 6 16.666968 6.059681 2.898404 4.00 12.0107 83 1 C 6 16.666640 8.911162 2.898404 4.00 12.0107 84 1 C 6 16.666868 10.337148 2.898404 4.00 12.0107 85 1 C 6 17.901657 2.495175 2.898404 4.00 12.0107 86 1 C 6 17.901887 3.921160 2.898404 4.00 12.0107 87 1 C 6 17.901075 6.772285 2.898404 4.00 12.0107 88 1 C 6 17.901662 8.198516 2.898404 4.00 12.0107 89 1 C 6 17.900971 11.049724 2.898404 4.00 12.0107 90 1 C 6 17.901095 12.475669 2.898404 4.00 12.0107 91 1 C 6 19.136087 0.356301 2.898404 4.00 12.0107 92 1 C 6 19.136676 1.782531 2.898404 4.00 12.0107 93 1 C 6 19.135988 4.633737 2.898404 4.00 12.0107 94 1 C 6 19.136114 6.059680 2.898404 4.00 12.0107 95 1 C 6 19.135788 8.911161 2.898404 4.00 12.0107 96 1 C 6 19.136016 10.337146 2.898404 4.00 12.0107 97 1 C 6 20.370799 2.495176 2.898404 4.00 12.0107 98 1 C 6 20.371030 3.921161 2.898404 4.00 12.0107 99 1 C 6 20.370220 6.772286 2.898404 4.00 12.0107 100 1 C 6 20.370808 8.198516 2.898404 4.00 12.0107 101 1 C 6 20.370119 11.049723 2.898404 4.00 12.0107 102 1 C 6 20.370244 12.475667 2.898404 4.00 12.0107 103 1 C 6 21.605817 1.782533 2.898404 4.00 12.0107 104 1 C 6 21.605131 4.633738 2.898404 4.00 12.0107 105 1 C 6 21.605258 6.059681 2.898404 4.00 12.0107 106 1 C 6 21.604932 8.911161 2.898404 4.00 12.0107 107 1 C 6 21.605162 10.337146 2.898404 4.00 12.0107 108 1 C 6 22.840172 3.921163 2.898404 4.00 12.0107 109 1 C 6 22.839362 6.772287 2.898404 4.00 12.0107 110 1 C 6 22.839951 8.198517 2.898404 4.00 12.0107 111 1 C 6 22.839264 11.049723 2.898404 4.00 12.0107 112 1 C 6 22.839390 12.475666 2.898404 4.00 12.0107 113 1 C 6 24.074399 6.059683 2.898404 4.00 12.0107 114 1 C 6 24.074075 8.911162 2.898404 4.00 12.0107 115 1 C 6 24.074306 10.337147 2.898404 4.00 12.0107 116 1 C 6 25.309093 8.198519 2.898404 4.00 12.0107 117 1 C 6 25.308406 11.049724 2.898404 4.00 12.0107 118 1 C 6 25.308534 12.475667 2.898404 4.00 12.0107 119 1 C 6 26.543448 10.337148 2.898404 4.00 12.0107 120 1 C 6 27.777675 12.475669 2.898404 4.00 12.0107 121 2 Cu 29 1.821208 3.422312 7.085631 11.00 63.5460 122 2 Cu 29 2.672020 4.139910 5.015221 11.00 63.5460 123 2 Cu 29 3.443628 5.183191 7.007911 11.00 63.5460 124 2 Cu 29 4.258935 6.201296 5.013719 11.00 63.5460 125 2 Cu 29 5.122631 6.885627 7.088891 11.00 63.5460 126 2 Cu 29 21.864481 10.737462 7.100916 11.00 63.5460 127 2 Cu 29 20.194861 9.020340 7.019162 11.00 63.5460 128 2 Cu 29 21.021387 10.020275 5.027754 11.00 63.5460 129 2 Cu 29 19.433062 7.956867 5.028677 11.00 63.5460 130 2 Cu 29 18.565383 7.270836 7.101596 11.00 63.5460 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 100 0 -------------------------------------------------------- Mixing method: BROYDEN_MIXING charge density mixing in g-space -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 300.0 Electronic temperature [a.u.]: 9.50E-04 Accuracy threshold: 1.00E-10 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 250.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -180 179 Points: 360 PW_GRID| Bounds 2 -100 99 Points: 200 PW_GRID| Bounds 3 -67 67 Points: 135 PW_GRID| Volume element (a.u.^3) 0.2200E-02 Volume (a.u.^3) 21381.4253 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 101250.0 101520 101160 PW_GRID| G-Rays 281.2 282 281 PW_GRID| Real Space Points 101250.0 108000 81000 PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 83.3 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -96 95 Points: 192 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -40 39 Points: 80 PW_GRID| Volume element (a.u.^3) 0.1160E-01 Volume (a.u.^3) 21381.4253 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 19200.0 19968 17856 PW_GRID| G-Rays 100.0 104 93 PW_GRID| Real Space Points 19200.0 19200 19200 PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 27.8 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -22 22 Points: 45 PW_GRID| Volume element (a.u.^3) 0.5499E-01 Volume (a.u.^3) 21381.4253 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 4050.0 4800 3600 PW_GRID| G-Rays 33.8 40 30 PW_GRID| Real Space Points 4050.0 6480 3240 PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 9.3 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -32 31 Points: 64 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -12 12 Points: 25 PW_GRID| Volume element (a.u.^3) 0.3341 Volume (a.u.^3) 21381.4253 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 896 512 PW_GRID| G-Rays 10.4 14 8 PW_GRID| Real Space Points 666.7 1000 0 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -180 179 Points: 360 RS_GRID| Bounds 2 -100 99 Points: 200 RS_GRID| Bounds 3 -67 67 Points: 135 RS_GRID| Real space distribution over 12 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 53 RS_GRID| Real space distribution over 8 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 53 RS_GRID| Distribution Average Max Min RS_GRID| Planes 136.0 136 136 RS_GRID| Distribution Average Max Min RS_GRID| Planes 131.0 131 131 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -96 95 Points: 192 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -40 39 Points: 80 RS_GRID| Real space distribution over 12 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 36 RS_GRID| Real space distribution over 8 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 36 RS_GRID| Distribution Average Max Min RS_GRID| Planes 88.0 88 88 RS_GRID| Distribution Average Max Min RS_GRID| Planes 87.0 87 87 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -22 22 Points: 45 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -32 31 Points: 64 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -12 12 Points: 25 RS_GRID| Real space fully replicated RS_GRID| Group size 1 KPOINTS| Number of kpoint groups 2 KPOINTS| Size of each kpoint group 48 KPOINTS| Number of kpoints per group 1 NEB| Replica_env Setup. START REPLICA| layout of the replica grid, number of groups 96 REPLICA| layout of the replica grid, size of each group 1 REPLICA| MPI process to grid (group,rank) correspondence: ( 0 : 0, 0) ( 1 : 1, 0) ( 2 : 2, 0) ( 3 : 3, 0) ( 4 : 4, 0) ( 5 : 5, 0) ( 6 : 6, 0) ( 7 : 7, 0) ( 8 : 8, 0) ( 9 : 9, 0) ( 10 : 10, 0) ( 11 : 11, 0) ( 12 : 12, 0) ( 13 : 13, 0) ( 14 : 14, 0) ( 15 : 15, 0) ( 16 : 16, 0) ( 17 : 17, 0) ( 18 : 18, 0) ( 19 : 19, 0) ( 20 : 20, 0) ( 21 : 21, 0) ( 22 : 22, 0) ( 23 : 23, 0) ( 24 : 24, 0) ( 25 : 25, 0) ( 26 : 26, 0) ( 27 : 27, 0) ( 28 : 28, 0) ( 29 : 29, 0) ( 30 : 30, 0) ( 31 : 31, 0) ( 32 : 32, 0) ( 33 : 33, 0) ( 34 : 34, 0) ( 35 : 35, 0) ( 36 : 36, 0) ( 37 : 37, 0) ( 38 : 38, 0) ( 39 : 39, 0) ( 40 : 40, 0) ( 41 : 41, 0) ( 42 : 42, 0) ( 43 : 43, 0) ( 44 : 44, 0) ( 45 : 45, 0) ( 46 : 46, 0) ( 47 : 47, 0) ( 48 : 48, 0) ( 49 : 49, 0) ( 50 : 50, 0) ( 51 : 51, 0) ( 52 : 52, 0) ( 53 : 53, 0) ( 54 : 54, 0) ( 55 : 55, 0) ( 56 : 56, 0) ( 57 : 57, 0) ( 58 : 58, 0) ( 59 : 59, 0) ( 60 : 60, 0) ( 61 : 61, 0) ( 62 : 62, 0) ( 63 : 63, 0) ( 64 : 64, 0) ( 65 : 65, 0) ( 66 : 66, 0) ( 67 : 67, 0) ( 68 : 68, 0) ( 69 : 69, 0) ( 70 : 70, 0) ( 71 : 71, 0) ( 72 : 72, 0) ( 73 : 73, 0) ( 74 : 74, 0) ( 75 : 75, 0) ( 76 : 76, 0) ( 77 : 77, 0) ( 78 : 78, 0) ( 79 : 79, 0) ( 80 : 80, 0) ( 81 : 81, 0) ( 82 : 82, 0) ( 83 : 83, 0) ( 84 : 84, 0) ( 85 : 85, 0) ( 86 : 86, 0) ( 87 : 87, 0) ( 88 : 88, 0) ( 89 : 89, 0) ( 90 : 90, 0) ( 91 : 91, 0) ( 92 : 92, 0) ( 93 : 93, 0) ( 94 : 94, 0) ( 95 : 95, 0) NEB| Replica_env Setup. END ******************************************************************************* ******************************************************************************* ** ** ** ######## ### ## ## ######## Nudged Elastic Band Method ** ** ## ## ## ## ### ## ## ## String Method ** ** ## ## ## ## #### ## ## ## ** ** ######## ## ## ## ## ## ## ## Number of Images : 8 ** ** ## ## ######### ## #### ## ## Number of Replicas: 96 ** ** ## ## ## ## ## ### ## ## Number of Procs/Rep: 1 ** ** ######## ## ## ## ## ######## ** ** T. Laino 2009 - 2015 ** ******************************************************************************* ******************************************************************************* NEB| Building initial set of coordinates. START NEB| Building initial set of coordinates. END NEB| Computing Energies and Forces