Program PWSCF v.5.4.0 starts on 20Mar2017 at 22:13:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 33 9 2084 1090 162 Max 52 34 10 2089 1113 168 Sum 3721 2419 673 150157 79231 11791 bravais-lattice index = 14 lattice parameter (alat) = 13.2822 a.u. unit-cell volume = 1656.8976 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.282206 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Mo 14.00 95.94000 Mo( 1.00) Br 7.00 79.90400 Br( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 150157 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 79231 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 278, 130) NL pseudopotentials 0.70 Mb ( 139, 328) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2089) G-vector shells 0.01 Mb ( 731) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.21 Mb ( 278, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.30 Mb ( 328, 2, 130) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 107.99619, renormalised to 108.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 17.2 secs total energy = -761.25642380 Ry Harris-Foulkes estimate = -762.27091598 Ry estimated scf accuracy < 1.29532467 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 3.8 total cpu time spent up to now is 30.4 secs total energy = -761.18261361 Ry Harris-Foulkes estimate = -762.89496490 Ry estimated scf accuracy < 4.29002042 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 3.0 total cpu time spent up to now is 41.7 secs total energy = -761.90500620 Ry Harris-Foulkes estimate = -762.04523242 Ry estimated scf accuracy < 0.37524187 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-04, avg # of iterations = 2.8 total cpu time spent up to now is 51.4 secs total energy = -761.97816235 Ry Harris-Foulkes estimate = -761.98285431 Ry estimated scf accuracy < 0.01576726 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 2.1 total cpu time spent up to now is 61.6 secs total energy = -761.98070282 Ry Harris-Foulkes estimate = -761.98146396 Ry estimated scf accuracy < 0.00149660 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-06, avg # of iterations = 4.8 total cpu time spent up to now is 74.3 secs total energy = -761.98049119 Ry Harris-Foulkes estimate = -761.98177749 Ry estimated scf accuracy < 0.00557007 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-06, avg # of iterations = 4.1 total cpu time spent up to now is 85.5 secs total energy = -761.98117834 Ry Harris-Foulkes estimate = -761.98131890 Ry estimated scf accuracy < 0.00065230 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-07, avg # of iterations = 1.5 total cpu time spent up to now is 93.8 secs total energy = -761.98124235 Ry Harris-Foulkes estimate = -761.98124355 Ry estimated scf accuracy < 0.00000564 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-09, avg # of iterations = 4.2 total cpu time spent up to now is 106.5 secs total energy = -761.98124667 Ry Harris-Foulkes estimate = -761.98124716 Ry estimated scf accuracy < 0.00000238 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 1.2 total cpu time spent up to now is 114.8 secs total energy = -761.98124678 Ry Harris-Foulkes estimate = -761.98124686 Ry estimated scf accuracy < 0.00000030 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-10, avg # of iterations = 2.5 total cpu time spent up to now is 124.9 secs total energy = -761.98124684 Ry Harris-Foulkes estimate = -761.98124684 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-11, avg # of iterations = 3.0 total cpu time spent up to now is 136.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9841 PWs) bands (ev): -51.1204 -51.1204 -51.0294 -51.0294 -51.0294 -51.0294 -51.0293 -51.0293 -27.0024 -27.0024 -26.9759 -26.9759 -26.9758 -26.9758 -26.7927 -26.7927 -24.6900 -24.6900 -24.5742 -24.5742 -24.5742 -24.5742 -24.5693 -24.5693 -24.3284 -24.3284 -24.3283 -24.3283 -24.2247 -24.2247 -24.2246 -24.2246 -6.5033 -6.5033 -5.6897 -5.6897 -5.6896 -5.6896 -5.6881 -5.6881 -3.4836 -3.4836 -3.0130 -3.0130 -3.0018 -3.0018 -3.0018 -3.0018 3.3832 3.3832 3.3834 3.3834 3.3861 3.3861 3.3861 3.3861 4.4004 4.4004 4.4004 4.4004 4.8778 4.8778 5.8319 5.8319 5.8616 5.8616 5.8616 5.8616 6.0215 6.0215 6.1414 6.1414 6.1414 6.1414 6.4376 6.4376 6.4376 6.4376 6.6083 6.6083 6.6083 6.6083 6.7391 6.7391 6.7633 6.7633 6.8929 6.8929 6.8929 6.8929 7.5074 7.5074 7.7114 7.7114 8.1308 8.1308 8.1308 8.1308 8.1521 8.1521 8.1521 8.1521 9.5698 9.5698 9.5698 9.5698 9.6842 9.6842 11.7543 11.7543 11.8147 11.8147 11.8147 11.8147 11.9311 11.9311 12.0092 12.0092 12.0092 12.0092 12.0761 12.0761 12.0761 12.0761 13.0969 13.0969 13.1546 13.1546 13.1549 13.1549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 9870 PWs) bands (ev): -51.1206 -51.1206 -51.0294 -51.0294 -51.0294 -51.0294 -51.0293 -51.0293 -27.0015 -27.0015 -26.9758 -26.9758 -26.9751 -26.9751 -26.7937 -26.7937 -24.6884 -24.6884 -24.5741 -24.5741 -24.5725 -24.5722 -24.5685 -24.5685 -24.3299 -24.3298 -24.3286 -24.3286 -24.2285 -24.2285 -24.2254 -24.2252 -6.4108 -6.4108 -5.7705 -5.7705 -5.6891 -5.6889 -5.6883 -5.6883 -3.5058 -3.5058 -3.0660 -3.0660 -3.0120 -3.0120 -3.0060 -3.0049 3.6095 3.6095 3.6190 3.6198 3.6198 3.6217 3.9280 3.9280 4.3316 4.3506 4.3506 4.3623 4.7002 4.7002 5.5138 5.5138 5.5423 5.5795 5.6627 5.6627 5.9613 5.9613 6.2010 6.2270 6.2270 6.2328 6.2896 6.2896 6.2902 6.3533 6.4009 6.4009 6.5945 6.6111 6.6111 6.6423 6.7981 6.7981 6.8144 6.8935 7.0378 7.0378 7.1183 7.1183 7.7219 7.7219 7.8375 7.8375 7.9861 8.0254 8.3900 8.3969 8.3969 8.4172 9.5694 9.5694 9.5821 9.5993 9.6971 9.6971 11.3738 11.3738 11.3980 11.4278 11.8069 11.8069 11.9003 11.9003 11.9334 11.9365 11.9448 11.9448 12.1092 12.1092 12.1355 12.1528 12.7381 12.7381 12.7701 12.7993 12.8009 12.8009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 9906 PWs) bands (ev): -51.1208 -51.1208 -51.0296 -51.0296 -51.0295 -51.0295 -51.0295 -51.0295 -27.0007 -27.0007 -26.9757 -26.9757 -26.9745 -26.9745 -26.7947 -26.7947 -24.6868 -24.6868 -24.5741 -24.5741 -24.5705 -24.5705 -24.5677 -24.5677 -24.3314 -24.3314 -24.3288 -24.3288 -24.2323 -24.2323 -24.2260 -24.2260 -6.2798 -6.2798 -5.8905 -5.8905 -5.6884 -5.6884 -5.6881 -5.6881 -3.5344 -3.5344 -3.1159 -3.1159 -3.0155 -3.0155 -3.0090 -3.0090 3.9477 3.9477 3.9585 3.9585 4.1387 4.1387 4.3318 4.3318 4.3614 4.3614 4.4817 4.4817 4.7998 4.7998 5.0559 5.0559 5.0808 5.0808 5.1052 5.1052 5.8395 5.8395 5.8631 5.8631 5.9835 5.9835 5.9838 5.9838 6.2606 6.2606 6.3571 6.3571 6.5715 6.5715 6.7537 6.7537 6.8233 6.8233 7.0033 7.0033 7.0477 7.0477 7.2215 7.2215 7.5700 7.5700 7.8032 7.8032 7.8981 7.8981 8.5309 8.5309 8.5368 8.5368 9.5482 9.5482 9.5904 9.5904 9.6850 9.6850 11.2104 11.2104 11.2362 11.2362 11.8239 11.8239 11.8787 11.8787 11.9217 11.9217 11.9357 11.9357 12.2131 12.2131 12.2776 12.2776 12.3934 12.3934 12.4306 12.4306 12.4625 12.4625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 9870 PWs) bands (ev): -51.1206 -51.1206 -51.0295 -51.0295 -51.0294 -51.0294 -51.0293 -51.0293 -27.0015 -27.0015 -26.9758 -26.9757 -26.9752 -26.9752 -26.7937 -26.7937 -24.6884 -24.6884 -24.5741 -24.5741 -24.5725 -24.5722 -24.5685 -24.5685 -24.3300 -24.3298 -24.3285 -24.3285 -24.2285 -24.2285 -24.2254 -24.2252 -6.4108 -6.4108 -5.7704 -5.7704 -5.6892 -5.6889 -5.6884 -5.6884 -3.5058 -3.5058 -3.0661 -3.0661 -3.0120 -3.0120 -3.0059 -3.0049 3.6095 3.6095 3.6190 3.6198 3.6198 3.6217 3.9280 3.9280 4.3316 4.3506 4.3506 4.3623 4.7002 4.7002 5.5138 5.5138 5.5423 5.5795 5.6627 5.6627 5.9613 5.9613 6.2010 6.2270 6.2270 6.2328 6.2895 6.2896 6.2902 6.3533 6.4009 6.4009 6.5945 6.6111 6.6111 6.6423 6.7981 6.7981 6.8144 6.8936 7.0378 7.0378 7.1183 7.1183 7.7219 7.7219 7.8375 7.8375 7.9861 8.0253 8.3900 8.3969 8.3969 8.4172 9.5694 9.5694 9.5821 9.5993 9.6971 9.6971 11.3738 11.3738 11.3980 11.4278 11.8069 11.8069 11.9003 11.9003 11.9334 11.9365 11.9447 11.9447 12.1092 12.1092 12.1355 12.1528 12.7381 12.7381 12.7701 12.7993 12.8009 12.8009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 9893 PWs) bands (ev): -51.1208 -51.1208 -51.0295 -51.0295 -51.0294 -51.0294 -51.0293 -51.0293 -27.0012 -27.0012 -26.9758 -26.9758 -26.9749 -26.9749 -26.7941 -26.7941 -24.6878 -24.6878 -24.5732 -24.5731 -24.5729 -24.5729 -24.5681 -24.5681 -24.3299 -24.3299 -24.3291 -24.3291 -24.2280 -24.2280 -24.2274 -24.2274 -6.3792 -6.3792 -5.7929 -5.7929 -5.6914 -5.6914 -5.6899 -5.6899 -3.4910 -3.4910 -3.1051 -3.1051 -3.0168 -3.0168 -3.0098 -3.0098 3.6552 3.6552 3.7632 3.7632 3.7857 3.7857 3.8112 3.8112 4.2326 4.2326 4.5747 4.5747 4.9642 4.9642 5.3396 5.3396 5.3623 5.3623 5.8458 5.8458 5.9268 5.9268 6.1646 6.1646 6.2363 6.2363 6.2553 6.2553 6.3176 6.3176 6.3915 6.3915 6.4463 6.4464 6.5040 6.5040 6.6228 6.6228 6.8182 6.8182 6.9997 6.9997 7.1761 7.1761 7.6901 7.6901 7.8384 7.8384 7.8836 7.8837 8.3942 8.3942 8.5131 8.5131 9.4495 9.4495 9.6424 9.6424 9.7417 9.7417 11.0288 11.0288 11.5811 11.5811 11.6356 11.6357 11.6615 11.6616 12.0257 12.0257 12.0933 12.0933 12.1939 12.1939 12.3529 12.3529 12.6329 12.6329 12.6446 12.6446 12.9111 12.9112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 9906 PWs) bands (ev): -51.1208 -51.1208 -51.0297 -51.0296 -51.0294 -51.0294 -51.0294 -51.0294 -27.0010 -26.9998 -26.9758 -26.9757 -26.9748 -26.9737 -26.7950 -26.7950 -24.6874 -24.6849 -24.5732 -24.5729 -24.5718 -24.5710 -24.5687 -24.5654 -24.3315 -24.3310 -24.3299 -24.3289 -24.2327 -24.2309 -24.2279 -24.2279 -6.2411 -6.2395 -5.9088 -5.9082 -5.7021 -5.7014 -5.6905 -5.6903 -3.4829 -3.4803 -3.2151 -3.2125 -3.0163 -3.0157 -3.0009 -2.9975 3.8496 3.8597 4.0815 4.1041 4.1066 4.1153 4.3448 4.4002 4.5003 4.5424 4.6937 4.7371 4.7871 4.8033 5.1103 5.1511 5.1687 5.2288 5.4909 5.5037 5.6426 5.6441 5.6652 5.6773 5.8469 5.8956 5.9910 6.0055 6.2189 6.2297 6.2835 6.2849 6.4798 6.5164 6.6385 6.6400 6.6702 6.7167 6.7753 6.8234 6.9718 6.9936 7.1145 7.1213 7.3134 7.3520 7.6654 7.6833 8.1328 8.1472 8.5532 8.5621 8.6076 8.6098 9.3745 9.4307 9.6502 9.6548 9.7185 9.7811 10.8993 10.9067 11.4010 11.4024 11.5971 11.6265 11.7071 11.7323 11.9823 11.9900 12.0937 12.1324 12.1975 12.2195 12.2749 12.2826 12.4161 12.4171 12.4435 12.4747 12.6848 12.7174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 9893 PWs) bands (ev): -51.1207 -51.1207 -51.0296 -51.0296 -51.0295 -51.0295 -51.0293 -51.0293 -27.0013 -27.0001 -26.9757 -26.9757 -26.9751 -26.9739 -26.7947 -26.7946 -24.6880 -24.6855 -24.5735 -24.5730 -24.5715 -24.5712 -24.5698 -24.5656 -24.3311 -24.3310 -24.3293 -24.3288 -24.2323 -24.2302 -24.2272 -24.2267 -6.2923 -6.2908 -5.8633 -5.8619 -5.7036 -5.7033 -5.6886 -5.6883 -3.5029 -3.5006 -3.1719 -3.1680 -3.0117 -3.0114 -2.9968 -2.9934 3.8999 3.9039 3.9376 3.9464 4.0939 4.0967 4.1561 4.2481 4.2637 4.2699 4.4641 4.5073 4.9103 4.9263 5.0323 5.0423 5.4126 5.4388 5.4932 5.5038 5.6820 5.6899 5.7305 5.7995 5.9750 6.0868 6.1115 6.1138 6.2771 6.2856 6.3273 6.3654 6.4933 6.5705 6.5781 6.6104 6.6649 6.7258 6.8941 6.9887 7.0296 7.0427 7.1562 7.2440 7.3881 7.3937 7.6931 7.7073 8.0427 8.0448 8.5333 8.5338 8.5388 8.5526 9.4483 9.5358 9.5856 9.6210 9.6737 9.7867 11.1953 11.2035 11.2413 11.2625 11.6612 11.7097 11.7206 11.7605 11.9920 11.9982 12.0434 12.0893 12.1535 12.1664 12.1829 12.2133 12.3893 12.3987 12.5371 12.5680 12.7182 12.7707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 9906 PWs) bands (ev): -51.1208 -51.1208 -51.0297 -51.0297 -51.0295 -51.0295 -51.0293 -51.0293 -27.0007 -27.0007 -26.9757 -26.9757 -26.9745 -26.9745 -26.7947 -26.7947 -24.6868 -24.6868 -24.5741 -24.5741 -24.5705 -24.5705 -24.5677 -24.5677 -24.3314 -24.3314 -24.3287 -24.3287 -24.2323 -24.2323 -24.2259 -24.2259 -6.2798 -6.2798 -5.8904 -5.8904 -5.6885 -5.6885 -5.6881 -5.6881 -3.5344 -3.5344 -3.1160 -3.1160 -3.0155 -3.0155 -3.0090 -3.0090 3.9477 3.9477 3.9585 3.9585 4.1387 4.1387 4.3318 4.3318 4.3614 4.3614 4.4817 4.4817 4.7998 4.7998 5.0559 5.0559 5.0808 5.0808 5.1052 5.1052 5.8395 5.8395 5.8631 5.8631 5.9835 5.9835 5.9838 5.9838 6.2606 6.2606 6.3571 6.3571 6.5716 6.5716 6.7537 6.7537 6.8233 6.8233 7.0033 7.0033 7.0477 7.0477 7.2215 7.2215 7.5700 7.5700 7.8032 7.8032 7.8981 7.8981 8.5309 8.5309 8.5368 8.5368 9.5482 9.5482 9.5904 9.5904 9.6850 9.6850 11.2103 11.2103 11.2362 11.2362 11.8239 11.8239 11.8787 11.8787 11.9217 11.9217 11.9357 11.9357 12.2130 12.2130 12.2776 12.2776 12.3934 12.3934 12.4306 12.4306 12.4625 12.4625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 9906 PWs) bands (ev): -51.1208 -51.1208 -51.0297 -51.0297 -51.0294 -51.0294 -51.0293 -51.0293 -27.0010 -26.9998 -26.9758 -26.9757 -26.9748 -26.9737 -26.7950 -26.7950 -24.6874 -24.6849 -24.5732 -24.5729 -24.5719 -24.5710 -24.5687 -24.5654 -24.3316 -24.3311 -24.3298 -24.3289 -24.2327 -24.2310 -24.2279 -24.2279 -6.2412 -6.2395 -5.9087 -5.9081 -5.7021 -5.7014 -5.6905 -5.6903 -3.4828 -3.4803 -3.2152 -3.2125 -3.0163 -3.0157 -3.0008 -2.9975 3.8496 3.8598 4.0815 4.1041 4.1066 4.1153 4.3448 4.4002 4.5004 4.5424 4.6937 4.7371 4.7871 4.8033 5.1103 5.1511 5.1687 5.2288 5.4909 5.5037 5.6426 5.6441 5.6652 5.6773 5.8469 5.8956 5.9911 6.0055 6.2189 6.2297 6.2836 6.2849 6.4798 6.5164 6.6384 6.6400 6.6703 6.7167 6.7753 6.8235 6.9717 6.9936 7.1145 7.1213 7.3134 7.3520 7.6654 7.6833 8.1328 8.1472 8.5532 8.5621 8.6076 8.6098 9.3745 9.4307 9.6502 9.6548 9.7185 9.7811 10.8993 10.9067 11.4009 11.4024 11.5971 11.6266 11.7071 11.7323 11.9823 11.9900 12.0937 12.1324 12.1975 12.2195 12.2748 12.2826 12.4161 12.4171 12.4435 12.4747 12.6848 12.7174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 9922 PWs) bands (ev): -51.1210 -51.1210 -51.0297 -51.0297 -51.0294 -51.0294 -51.0293 -51.0293 -27.0001 -27.0001 -26.9758 -26.9758 -26.9739 -26.9739 -26.7954 -26.7954 -24.6856 -24.6856 -24.5725 -24.5725 -24.5717 -24.5717 -24.5664 -24.5664 -24.3315 -24.3315 -24.3298 -24.3298 -24.2311 -24.2311 -24.2301 -24.2301 -6.1765 -6.1765 -5.9721 -5.9721 -5.6936 -5.6936 -5.6917 -5.6917 -3.4046 -3.4046 -3.3060 -3.3060 -3.0219 -3.0219 -3.0150 -3.0150 3.6696 3.6696 4.2308 4.2308 4.2532 4.2532 4.4246 4.4246 4.7589 4.7589 4.9426 4.9426 5.1199 5.1199 5.3109 5.3109 5.3526 5.3526 5.4536 5.4536 5.5167 5.5167 5.6482 5.6482 5.6547 5.6547 5.7396 5.7396 5.9198 5.9198 6.2105 6.2105 6.3802 6.3802 6.3908 6.3908 6.5372 6.5372 6.7478 6.7478 6.9865 6.9865 7.1194 7.1194 7.4295 7.4295 7.5772 7.5772 8.0894 8.0894 8.6658 8.6658 8.6878 8.6878 9.3025 9.3025 9.7056 9.7056 9.8022 9.8022 10.5726 10.5726 11.3793 11.3793 11.4052 11.4052 11.9424 11.9424 12.0032 12.0032 12.0705 12.0705 12.1326 12.1326 12.3675 12.3675 12.5451 12.5451 12.6527 12.6527 12.8138 12.8138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 9906 PWs) bands (ev): -51.1208 -51.1208 -51.0297 -51.0297 -51.0295 -51.0295 -51.0293 -51.0293 -27.0010 -26.9998 -26.9759 -26.9757 -26.9747 -26.9737 -26.7950 -26.7950 -24.6874 -24.6849 -24.5732 -24.5729 -24.5719 -24.5710 -24.5687 -24.5654 -24.3316 -24.3311 -24.3298 -24.3289 -24.2327 -24.2309 -24.2279 -24.2278 -6.2412 -6.2395 -5.9087 -5.9081 -5.7021 -5.7014 -5.6906 -5.6904 -3.4828 -3.4803 -3.2152 -3.2125 -3.0163 -3.0157 -3.0009 -2.9975 3.8496 3.8597 4.0815 4.1041 4.1066 4.1153 4.3448 4.4002 4.5003 4.5424 4.6937 4.7371 4.7871 4.8033 5.1103 5.1511 5.1687 5.2288 5.4909 5.5037 5.6426 5.6441 5.6652 5.6773 5.8469 5.8956 5.9911 6.0055 6.2189 6.2297 6.2836 6.2849 6.4798 6.5163 6.6384 6.6400 6.6702 6.7167 6.7753 6.8235 6.9718 6.9936 7.1145 7.1213 7.3134 7.3520 7.6653 7.6832 8.1328 8.1472 8.5532 8.5621 8.6076 8.6098 9.3745 9.4307 9.6502 9.6548 9.7185 9.7811 10.8993 10.9067 11.4010 11.4024 11.5970 11.6265 11.7072 11.7323 11.9823 11.9900 12.0937 12.1324 12.1975 12.2195 12.2749 12.2826 12.4161 12.4171 12.4435 12.4747 12.6848 12.7174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 9893 PWs) bands (ev): -51.1207 -51.1207 -51.0297 -51.0297 -51.0294 -51.0294 -51.0293 -51.0293 -27.0013 -27.0001 -26.9758 -26.9757 -26.9751 -26.9739 -26.7947 -26.7946 -24.6880 -24.6855 -24.5735 -24.5730 -24.5716 -24.5713 -24.5698 -24.5656 -24.3311 -24.3310 -24.3293 -24.3287 -24.2323 -24.2302 -24.2272 -24.2267 -6.2923 -6.2908 -5.8632 -5.8619 -5.7035 -5.7033 -5.6887 -5.6884 -3.5028 -3.5006 -3.1720 -3.1681 -3.0117 -3.0114 -2.9968 -2.9934 3.8999 3.9039 3.9376 3.9464 4.0939 4.0967 4.1561 4.2481 4.2637 4.2699 4.4641 4.5073 4.9103 4.9264 5.0323 5.0423 5.4126 5.4388 5.4932 5.5038 5.6820 5.6899 5.7304 5.7995 5.9750 6.0868 6.1115 6.1138 6.2771 6.2856 6.3273 6.3654 6.4933 6.5705 6.5780 6.6103 6.6649 6.7258 6.8941 6.9887 7.0296 7.0427 7.1562 7.2440 7.3881 7.3937 7.6931 7.7072 8.0427 8.0448 8.5333 8.5338 8.5388 8.5526 9.4483 9.5358 9.5856 9.6210 9.6737 9.7867 11.1953 11.2035 11.2413 11.2625 11.6612 11.7097 11.7206 11.7605 11.9920 11.9982 12.0434 12.0893 12.1535 12.1664 12.1829 12.2134 12.3893 12.3987 12.5371 12.5680 12.7183 12.7707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 9912 PWs) bands (ev): -51.1208 -51.1208 -51.0296 -51.0296 -51.0296 -51.0296 -51.0293 -51.0293 -27.0010 -26.9992 -26.9760 -26.9756 -26.9747 -26.9732 -26.7954 -26.7952 -24.6874 -24.6838 -24.5737 -24.5717 -24.5714 -24.5713 -24.5687 -24.5646 -24.3316 -24.3314 -24.3304 -24.3290 -24.2334 -24.2305 -24.2301 -24.2283 -6.1764 -6.1736 -5.9587 -5.9582 -5.7097 -5.7089 -5.6941 -5.6930 -3.4333 -3.4268 -3.3034 -3.3024 -3.0184 -3.0179 -2.9926 -2.9881 3.8735 3.8923 4.0740 4.0930 4.3379 4.3567 4.5188 4.5353 4.7442 4.7793 4.8266 4.8531 4.9231 4.9496 4.9688 5.0574 5.0640 5.0793 5.4428 5.4868 5.4900 5.5059 5.5341 5.5901 5.8578 5.8864 5.9393 5.9455 5.9507 6.0386 6.2635 6.2676 6.4056 6.4297 6.5446 6.5863 6.6059 6.6868 6.7437 6.8233 6.9274 6.9981 7.0645 7.1363 7.1822 7.2573 7.4912 7.5375 8.3121 8.3444 8.5531 8.5587 8.6756 8.6760 9.3161 9.3857 9.6358 9.6701 9.7503 9.7867 10.9166 10.9275 11.3260 11.3459 11.6108 11.6160 11.7113 11.7505 11.8517 11.9397 12.1370 12.1657 12.1925 12.2082 12.2127 12.2449 12.3873 12.3910 12.4286 12.4858 12.6047 12.6516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.1666 ev ! total energy = -761.98124684 Ry Harris-Foulkes estimate = -761.98124684 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -355.39017682 Ry hartree contribution = 221.35554032 Ry xc contribution = -133.53528864 Ry ewald contribution = -494.41132169 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file MoSBr.save init_run : 8.34s CPU 4.53s WALL ( 1 calls) electrons : 194.83s CPU 128.94s WALL ( 1 calls) Called by init_run: wfcinit : 6.75s CPU 3.56s WALL ( 1 calls) potinit : 0.15s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 151.62s CPU 106.22s WALL ( 12 calls) sum_band : 36.57s CPU 19.23s WALL ( 12 calls) v_of_rho : 0.42s CPU 0.22s WALL ( 13 calls) v_h : 0.03s CPU 0.02s WALL ( 13 calls) v_xc : 0.39s CPU 0.21s WALL ( 13 calls) newd : 6.05s CPU 3.16s WALL ( 13 calls) mix_rho : 0.28s CPU 0.15s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.16s WALL ( 325 calls) cegterg : 147.44s CPU 104.02s WALL ( 156 calls) Called by sum_band: sum_band:bec : 5.16s CPU 2.60s WALL ( 156 calls) addusdens : 1.57s CPU 0.98s WALL ( 12 calls) Called by *egterg: h_psi : 106.28s CPU 67.75s WALL ( 623 calls) s_psi : 7.73s CPU 5.28s WALL ( 623 calls) g_psi : 0.08s CPU 0.06s WALL ( 454 calls) cdiaghg : 27.42s CPU 24.77s WALL ( 610 calls) cegterg:over : 3.68s CPU 3.66s WALL ( 454 calls) cegterg:upda : 3.09s CPU 2.25s WALL ( 454 calls) cegterg:last : 0.91s CPU 0.89s WALL ( 156 calls) cdiaghg:chol : 0.98s CPU 0.98s WALL ( 610 calls) cdiaghg:inve : 0.80s CPU 0.71s WALL ( 610 calls) cdiaghg:para : 1.80s CPU 1.78s WALL ( 1220 calls) Called by h_psi: h_psi:vloc : 91.31s CPU 57.78s WALL ( 623 calls) h_psi:vnl : 14.75s CPU 9.88s WALL ( 623 calls) add_vuspsi : 8.30s CPU 5.47s WALL ( 623 calls) General routines calbec : 10.01s CPU 6.23s WALL ( 779 calls) fft : 1.19s CPU 0.66s WALL ( 387 calls) ffts : 0.12s CPU 0.07s WALL ( 100 calls) fftw : 111.71s CPU 68.06s WALL ( 258612 calls) interpolate : 0.35s CPU 0.19s WALL ( 100 calls) Parallel routines fft_scatter : 78.97s CPU 49.69s WALL ( 259099 calls) PWSCF : 3m30.21s CPU 2m25.29s WALL This run was terminated on: 22:16:19 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=