Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:44:28 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 59 35 9 4036 1818 253 Max 60 36 10 4045 1841 262 Sum 4283 2529 677 290793 131763 18427 bravais-lattice index = 14 lattice parameter (alat) = 14.8481 a.u. unit-cell volume = 3713.9269 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 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)= 14.848144 celldm(2)= 0.877210 celldm(3)= 1.293778 celldm(4)= 0.025950 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.877210 0.000000 ) a(3) = ( 0.000000 0.033574 1.293342 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.139978 -0.029593 ) b(3) = ( 0.000000 0.000000 0.773191 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) Se 6.00 78.96000 Se( 1.00) Sb 5.00 121.76000 Sb( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2577302), wk = 0.0740741 k( 3) = ( 0.0000000 0.3799927 -0.0098642), wk = 0.0740741 k( 4) = ( 0.0000000 0.3799927 0.2478660), wk = 0.0740741 k( 5) = ( 0.0000000 0.3799927 -0.2675944), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.2577302), wk = 0.1481481 k( 8) = ( 0.3333333 0.3799927 -0.0098642), wk = 0.1481481 k( 9) = ( 0.3333333 0.3799927 0.2478660), wk = 0.1481481 k( 10) = ( 0.3333333 0.3799927 -0.2675944), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 290793 G-vectors FFT dimensions: ( 80, 72, 108) Smooth grid: 131763 G-vectors FFT dimensions: ( 64, 54, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.03 Mb ( 468, 144) NL pseudopotentials 1.57 Mb ( 234, 440) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 4045) G-vector shells 0.03 Mb ( 3946) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.11 Mb ( 468, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.93 Mb ( 440, 2, 144) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 119.95964, renormalised to 120.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.88E-04, avg # of iterations = 1.0 total cpu time spent up to now is 32.5 secs total energy = -463.65250261 Ry Harris-Foulkes estimate = -464.10697988 Ry estimated scf accuracy < 0.70723501 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-04, avg # of iterations = 4.3 total cpu time spent up to now is 50.1 secs total energy = -463.13809607 Ry Harris-Foulkes estimate = -464.45255107 Ry estimated scf accuracy < 4.04453970 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-04, avg # of iterations = 4.6 total cpu time spent up to now is 65.6 secs total energy = -463.91789133 Ry Harris-Foulkes estimate = -464.00629027 Ry estimated scf accuracy < 0.28955139 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 2.5 total cpu time spent up to now is 77.6 secs total energy = -463.94637478 Ry Harris-Foulkes estimate = -463.96005329 Ry estimated scf accuracy < 0.03675486 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-05, avg # of iterations = 3.8 total cpu time spent up to now is 91.5 secs total energy = -463.95102626 Ry Harris-Foulkes estimate = -463.95439369 Ry estimated scf accuracy < 0.00896503 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-06, avg # of iterations = 5.4 total cpu time spent up to now is 106.9 secs total energy = -463.95253230 Ry Harris-Foulkes estimate = -463.95282304 Ry estimated scf accuracy < 0.00069428 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-07, avg # of iterations = 2.2 total cpu time spent up to now is 118.3 secs total energy = -463.95268684 Ry Harris-Foulkes estimate = -463.95271664 Ry estimated scf accuracy < 0.00007221 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-08, avg # of iterations = 2.0 total cpu time spent up to now is 130.2 secs total energy = -463.95270424 Ry Harris-Foulkes estimate = -463.95270907 Ry estimated scf accuracy < 0.00001202 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 2.1 total cpu time spent up to now is 142.1 secs total energy = -463.95270683 Ry Harris-Foulkes estimate = -463.95270778 Ry estimated scf accuracy < 0.00000279 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 154.7 secs total energy = -463.95270754 Ry Harris-Foulkes estimate = -463.95270761 Ry estimated scf accuracy < 0.00000052 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-10, avg # of iterations = 2.0 total cpu time spent up to now is 166.2 secs total energy = -463.95270772 Ry Harris-Foulkes estimate = -463.95270767 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-11, avg # of iterations = 3.0 total cpu time spent up to now is 179.1 secs total energy = -463.95270776 Ry Harris-Foulkes estimate = -463.95270774 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-12, avg # of iterations = 2.9 total cpu time spent up to now is 193.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16467 PWs) bands (ev): -24.8809 -24.8809 -24.8795 -24.8795 -10.9076 -10.9076 -10.6927 -10.6927 -9.6782 -9.6782 -9.6499 -9.6499 -8.7374 -8.7374 -8.6315 -8.6315 -8.5628 -8.5628 -8.4958 -8.4958 -8.4286 -8.4286 -8.3576 -8.3576 -8.3208 -8.3208 -8.2987 -8.2987 -8.2174 -8.2174 -8.1784 -8.1784 -7.9306 -7.9306 -7.8099 -7.8099 -7.7819 -7.7819 -7.7314 -7.7314 -6.0778 -6.0778 -5.1848 -5.1848 -4.5377 -4.5377 -4.0167 -4.0167 -3.4913 -3.4913 -3.2614 -3.2614 -1.0297 -1.0297 -0.9662 -0.9662 -0.7162 -0.7162 -0.6724 -0.6724 -0.5543 -0.5543 -0.4824 -0.4824 -0.0610 -0.0610 -0.0163 -0.0163 0.3641 0.3641 0.4670 0.4670 1.0607 1.0607 1.1734 1.1734 1.3456 1.3456 1.7017 1.7017 1.9203 1.9203 2.2541 2.2541 2.5507 2.5507 2.5913 2.5913 2.6358 2.6358 2.7446 2.7446 2.8513 2.8513 2.8915 2.8915 3.0629 3.0629 3.2351 3.2351 3.3185 3.3185 3.4683 3.4683 3.5540 3.5540 3.6352 3.6352 3.7422 3.7422 3.7650 3.7650 3.8261 3.8261 3.9758 3.9758 4.0387 4.0387 4.0964 4.0964 6.0906 6.0906 6.2904 6.2904 6.6591 6.6591 6.6777 6.6777 6.7995 6.7995 6.9644 6.9644 7.0868 7.0868 7.3240 7.3240 7.5370 7.5370 7.5846 7.5846 7.7088 7.7088 7.8641 7.8641 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.2577 ( 16453 PWs) bands (ev): -24.8809 -24.8809 -24.8795 -24.8795 -10.8979 -10.8979 -10.7048 -10.7048 -9.6722 -9.6719 -9.6541 -9.6539 -8.7351 -8.7330 -8.6543 -8.6371 -8.6003 -8.5850 -8.5021 -8.4885 -8.3989 -8.3901 -8.3540 -8.3492 -8.3107 -8.3069 -8.2800 -8.2670 -8.2504 -8.2412 -8.1663 -8.1627 -7.9231 -7.9198 -7.8421 -7.8402 -7.8001 -7.7876 -7.7348 -7.7257 -5.9844 -5.9839 -5.3128 -5.3122 -4.5314 -4.5310 -3.9586 -3.9581 -3.4685 -3.4633 -3.3430 -3.3374 -1.0373 -1.0356 -0.9507 -0.9491 -0.7364 -0.7337 -0.6558 -0.6538 -0.5472 -0.5417 -0.4618 -0.4580 -0.0771 -0.0643 0.1846 0.1984 0.3514 0.3948 0.4235 0.4737 0.9155 0.9365 1.2212 1.2398 1.3083 1.3226 1.5646 1.5664 1.8247 1.8349 2.0714 2.0914 2.4728 2.4781 2.6527 2.6736 2.7265 2.7372 2.7892 2.8032 2.8152 2.8699 2.9798 3.0289 3.1171 3.1585 3.2189 3.2221 3.2654 3.3017 3.4717 3.5148 3.5536 3.6116 3.6335 3.6914 3.6984 3.7266 3.8011 3.8204 3.8548 3.9122 3.9553 3.9829 4.0069 4.0267 4.1011 4.1324 6.0288 6.1315 6.2266 6.3274 6.5589 6.5725 6.7453 6.7923 6.8344 6.8898 6.9285 6.9926 7.0876 7.1484 7.1898 7.2246 7.2970 7.3569 7.5457 7.5666 7.7527 7.7943 7.9072 7.9341 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 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 0.0000 0.0000 k = 0.0000 0.3800-0.0099 ( 16446 PWs) bands (ev): -24.8809 -24.8809 -24.8795 -24.8795 -10.8358 -10.8353 -10.7175 -10.7171 -9.6696 -9.6689 -9.6170 -9.6159 -8.7856 -8.7800 -8.6988 -8.6634 -8.6344 -8.5970 -8.5624 -8.5320 -8.4760 -8.4038 -8.3715 -8.3488 -8.3376 -8.3243 -8.2661 -8.2565 -8.2101 -8.2062 -8.1516 -8.1432 -7.9863 -7.9849 -7.9129 -7.9096 -7.8077 -7.7931 -7.7540 -7.7485 -5.7674 -5.7659 -5.3374 -5.3350 -4.2594 -4.2568 -3.9668 -3.9653 -3.4256 -3.4210 -3.3477 -3.3416 -1.0371 -1.0231 -0.8833 -0.8728 -0.8019 -0.7840 -0.6331 -0.6188 -0.5842 -0.5525 -0.4042 -0.3944 -0.2963 -0.2866 0.0518 0.0563 0.3634 0.3767 0.4975 0.5162 1.1121 1.1269 1.2700 1.3321 1.3936 1.4058 1.5805 1.6119 1.8415 1.9607 2.0013 2.0781 2.3738 2.4415 2.5990 2.6005 2.6214 2.6727 2.7186 2.7748 2.8492 2.8636 2.9617 2.9792 3.0408 3.0854 3.1509 3.1666 3.1989 3.2104 3.2654 3.3046 3.3953 3.4096 3.4795 3.5448 3.5798 3.6454 3.6913 3.7720 3.8141 3.8295 3.8365 3.8953 4.0258 4.0458 4.1983 4.2422 6.0606 6.1320 6.2674 6.4566 6.5253 6.5835 6.6418 6.7181 6.7989 6.8221 6.9338 7.0238 7.2197 7.2429 7.3021 7.3358 7.4694 7.5040 7.5811 7.6150 7.6810 7.7128 8.0126 8.0278 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 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 0.0000 0.0000 k = 0.0000 0.3800 0.2479 ( 16476 PWs) bands (ev): -24.8809 -24.8809 -24.8796 -24.8796 -10.8301 -10.8297 -10.7215 -10.7211 -9.6878 -9.6871 -9.6003 -9.5999 -8.7982 -8.7912 -8.7284 -8.6801 -8.6123 -8.6008 -8.5639 -8.5459 -8.4279 -8.3994 -8.3905 -8.3640 -8.3412 -8.3261 -8.3105 -8.2944 -8.1825 -8.1779 -8.1190 -8.1050 -7.9558 -7.9505 -7.8846 -7.8810 -7.8286 -7.8251 -7.7695 -7.7579 -5.7763 -5.7753 -5.3622 -5.3605 -4.2613 -4.2586 -3.9402 -3.9381 -3.4288 -3.4239 -3.3764 -3.3713 -1.1165 -1.1005 -0.8597 -0.8402 -0.7939 -0.7805 -0.6474 -0.6390 -0.5163 -0.4829 -0.3709 -0.3599 -0.0485 -0.0353 0.0643 0.0693 0.3034 0.3302 0.3687 0.3880 1.0304 1.0413 1.2790 1.3524 1.4121 1.4184 1.5413 1.5727 1.7489 1.8392 2.0310 2.1692 2.2945 2.3493 2.5021 2.5694 2.5849 2.6108 2.6644 2.6836 2.7479 2.8297 2.9438 2.9618 3.0144 3.0593 3.0950 3.1297 3.2759 3.3157 3.3881 3.4160 3.4715 3.4951 3.6010 3.6942 3.7181 3.7738 3.7875 3.8031 3.8264 3.8764 3.8802 3.9438 4.0161 4.0605 4.1846 4.2161 6.0311 6.1152 6.2485 6.3818 6.5070 6.5294 6.5753 6.5948 6.6792 6.7230 6.8951 6.9417 7.0689 7.1199 7.2837 7.3265 7.3729 7.5376 7.6325 7.6585 7.7141 7.7495 8.0946 8.1072 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 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 0.0000 0.0000 k = 0.0000 0.3800-0.2676 ( 16452 PWs) bands (ev): -24.8809 -24.8809 -24.8795 -24.8795 -10.8286 -10.8281 -10.7234 -10.7228 -9.6846 -9.6842 -9.6059 -9.6045 -8.7874 -8.7808 -8.7324 -8.6952 -8.6234 -8.5967 -8.5897 -8.5135 -8.4369 -8.3918 -8.3813 -8.3458 -8.3319 -8.3253 -8.2792 -8.2489 -8.2085 -8.2028 -8.1302 -8.1196 -7.9733 -7.9686 -7.9037 -7.8993 -7.8411 -7.8344 -7.7437 -7.7377 -5.7124 -5.7109 -5.4268 -5.4245 -4.2618 -4.2593 -3.9244 -3.9235 -3.4261 -3.4213 -3.3891 -3.3829 -1.0926 -1.0731 -0.8865 -0.8658 -0.8282 -0.8169 -0.5752 -0.5553 -0.4668 -0.4556 -0.4052 -0.3944 -0.1447 -0.1271 0.0347 0.0465 0.3266 0.3490 0.5198 0.5404 0.9262 0.9482 1.2507 1.3120 1.3693 1.3796 1.5836 1.5967 1.7283 1.8104 2.0117 2.0842 2.2836 2.3287 2.5462 2.5795 2.6398 2.6761 2.7049 2.7202 2.8334 2.9145 2.9421 3.0152 3.0388 3.1008 3.1512 3.1630 3.2961 3.3010 3.3341 3.3954 3.4702 3.5232 3.5478 3.5609 3.6222 3.6368 3.7852 3.8247 3.8438 3.9163 3.9551 4.0030 4.0324 4.0503 4.1352 4.1728 6.0049 6.0654 6.2470 6.3921 6.4603 6.5061 6.5481 6.6230 6.7442 6.8234 6.8310 6.9411 7.0889 7.1091 7.2560 7.3080 7.3430 7.4146 7.5697 7.6354 7.8291 7.8524 8.0044 8.0321 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 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 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 16486 PWs) bands (ev): -24.8806 -24.8806 -24.8799 -24.8799 -10.8398 -10.8396 -10.7273 -10.7270 -9.7286 -9.7277 -9.7019 -9.7013 -8.6943 -8.6915 -8.6396 -8.6371 -8.5758 -8.5606 -8.5454 -8.5339 -8.4075 -8.3796 -8.3741 -8.3341 -8.3228 -8.3092 -8.2999 -8.2893 -8.1946 -8.1846 -8.1506 -8.1502 -7.9193 -7.9119 -7.8490 -7.8461 -7.7988 -7.7916 -7.7721 -7.7685 -5.8338 -5.8329 -5.3982 -5.3976 -4.3033 -4.3013 -4.0318 -4.0290 -3.5659 -3.5650 -3.4689 -3.4645 -0.9686 -0.9563 -0.8850 -0.8644 -0.8082 -0.8015 -0.6899 -0.6802 -0.4647 -0.4480 -0.3760 -0.3711 -0.0182 0.0074 0.0229 0.0298 0.2209 0.2218 0.2743 0.2783 1.1338 1.2227 1.2876 1.3243 1.4269 1.5090 1.5631 1.5824 1.7487 1.7768 1.8778 1.8802 2.3937 2.4354 2.6184 2.6430 2.6706 2.7040 2.8255 2.8271 2.8963 2.9153 2.9448 2.9771 3.1286 3.1524 3.1705 3.1816 3.2266 3.2864 3.3819 3.3856 3.5238 3.5470 3.6286 3.6574 3.7412 3.7615 3.7961 3.8004 3.9178 3.9266 3.9776 3.9915 4.0141 4.0475 4.1029 4.1538 6.1214 6.1261 6.2392 6.3063 6.5711 6.6048 6.6998 6.7666 6.7761 6.8392 6.9406 6.9863 7.2399 7.2453 7.3063 7.3532 7.5015 7.5343 7.5982 7.6186 7.7942 7.8491 8.0397 8.0429 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 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 0.0000 0.0000 k = 0.3333-0.0000 0.2577 ( 16482 PWs) bands (ev): -24.8806 -24.8806 -24.8799 -24.8799 -10.8332 -10.8329 -10.7318 -10.7315 -9.7316 -9.7309 -9.7113 -9.7108 -8.6846 -8.6806 -8.6461 -8.6324 -8.5869 -8.5728 -8.5309 -8.5186 -8.3943 -8.3717 -8.3573 -8.3381 -8.3288 -8.3165 -8.3058 -8.2981 -8.1947 -8.1844 -8.1456 -8.1367 -7.9148 -7.9116 -7.8634 -7.8598 -7.8092 -7.8007 -7.7641 -7.7571 -5.7903 -5.7893 -5.4576 -5.4570 -4.3054 -4.3034 -3.9882 -3.9850 -3.5727 -3.5695 -3.5213 -3.5164 -0.9420 -0.9301 -0.8750 -0.8556 -0.7770 -0.7723 -0.7099 -0.7005 -0.4541 -0.4372 -0.3722 -0.3661 -0.0168 0.0136 0.0488 0.0780 0.2198 0.2407 0.3043 0.3364 1.1094 1.1977 1.2595 1.3266 1.3763 1.4246 1.4919 1.5154 1.7267 1.7569 1.7934 1.8197 2.4339 2.4643 2.5493 2.5745 2.6372 2.6779 2.7673 2.7833 2.8699 2.9403 3.0051 3.0375 3.0514 3.0882 3.3028 3.3385 3.3814 3.4058 3.4464 3.4627 3.5006 3.5543 3.6381 3.6920 3.7625 3.7774 3.8266 3.8456 3.8882 3.9245 3.9422 4.0030 4.0149 4.0716 4.1257 4.1595 6.0681 6.0806 6.1671 6.2496 6.4856 6.5530 6.6071 6.6485 6.7473 6.8628 6.9102 6.9357 7.1549 7.1839 7.3084 7.3755 7.4328 7.4612 7.6118 7.6376 7.8457 7.8900 7.9660 7.9985 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 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 0.0000 0.0000 k = 0.3333 0.3800-0.0099 ( 16468 PWs) bands (ev): -24.8805 -24.8805 -24.8799 -24.8799 -10.7889 -10.7885 -10.7270 -10.7266 -9.6997 -9.6980 -9.6718 -9.6700 -8.7498 -8.7436 -8.7029 -8.6830 -8.6283 -8.6018 -8.5684 -8.5590 -8.4678 -8.4348 -8.3930 -8.3699 -8.3494 -8.3279 -8.3189 -8.3119 -8.1504 -8.1443 -8.1272 -8.1170 -7.9655 -7.9603 -7.9392 -7.9313 -7.7919 -7.7836 -7.7611 -7.7591 -5.5734 -5.5723 -5.3353 -5.3342 -4.2181 -4.2172 -4.0234 -4.0222 -3.4980 -3.4954 -3.4812 -3.4767 -0.9359 -0.9295 -0.8400 -0.8245 -0.7152 -0.7035 -0.6505 -0.6451 -0.4984 -0.4796 -0.4652 -0.4578 -0.1396 -0.1178 -0.0109 -0.0019 0.2448 0.2679 0.4005 0.4430 1.0696 1.1044 1.2955 1.3607 1.3950 1.4196 1.5490 1.5756 1.6339 1.6784 1.8444 1.8861 2.3254 2.3828 2.4391 2.4894 2.6659 2.6813 2.7230 2.7405 2.7945 2.8330 3.0046 3.0587 3.1348 3.1528 3.2081 3.2262 3.2487 3.2690 3.3412 3.3828 3.4738 3.5285 3.5624 3.5710 3.6351 3.6560 3.7172 3.7436 3.7918 3.8238 3.9073 3.9483 4.0548 4.1060 4.1356 4.1551 6.1811 6.2456 6.3210 6.4176 6.5399 6.6577 6.7000 6.7614 6.8473 6.8800 7.0153 7.0730 7.1767 7.2306 7.3006 7.3363 7.4029 7.4327 7.6608 7.6791 7.8292 7.8651 7.9004 7.9254 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 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 0.0000 0.0000 k = 0.3333 0.3800 0.2479 ( 16476 PWs) bands (ev): -24.8805 -24.8805 -24.8799 -24.8799 -10.7849 -10.7846 -10.7280 -10.7276 -9.7101 -9.7097 -9.6647 -9.6644 -8.7948 -8.7844 -8.7508 -8.7314 -8.6093 -8.5774 -8.5558 -8.5388 -8.4201 -8.4104 -8.3841 -8.3405 -8.3298 -8.3172 -8.3016 -8.2869 -8.1879 -8.1655 -8.1218 -8.1148 -7.9467 -7.9420 -7.9138 -7.9095 -7.8188 -7.8164 -7.7742 -7.7670 -5.5852 -5.5844 -5.3530 -5.3522 -4.2144 -4.2134 -4.0064 -4.0051 -3.5195 -3.5135 -3.4850 -3.4817 -1.0038 -0.9947 -0.8479 -0.8372 -0.6946 -0.6782 -0.6472 -0.6384 -0.5019 -0.4704 -0.3762 -0.3568 -0.0606 -0.0241 0.0603 0.0713 0.2701 0.2960 0.3335 0.3778 1.0164 1.0652 1.2768 1.3452 1.3796 1.4316 1.4836 1.5222 1.6173 1.6629 1.7495 1.7932 2.2898 2.3494 2.4027 2.4573 2.5084 2.6018 2.7063 2.7729 2.8698 2.9198 2.9846 3.0290 3.1018 3.1488 3.1926 3.2303 3.3436 3.3786 3.4459 3.4676 3.5225 3.5513 3.5806 3.6055 3.6746 3.6967 3.7396 3.7907 3.8063 3.8350 3.9030 3.9334 4.0530 4.0801 4.1109 4.1614 6.1465 6.2000 6.3115 6.3357 6.5024 6.5790 6.6797 6.7547 6.8096 6.8566 6.9891 7.0522 7.1044 7.1425 7.2400 7.3355 7.4954 7.5301 7.6951 7.7374 7.8456 7.8885 7.9500 7.9606 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 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 0.0000 0.0000 k = 0.3333 0.3800-0.2676 ( 16443 PWs) bands (ev): -24.8805 -24.8805 -24.8799 -24.8799 -10.7839 -10.7834 -10.7289 -10.7285 -9.7087 -9.7086 -9.6712 -9.6704 -8.7731 -8.7710 -8.7343 -8.7175 -8.6141 -8.5889 -8.5702 -8.5334 -8.4226 -8.4018 -8.3852 -8.3505 -8.3402 -8.3221 -8.3154 -8.2935 -8.1710 -8.1571 -8.1176 -8.1157 -7.9625 -7.9590 -7.9341 -7.9284 -7.8085 -7.8041 -7.7616 -7.7561 -5.5480 -5.5471 -5.3840 -5.3830 -4.2180 -4.2169 -4.0012 -4.0003 -3.5225 -3.5197 -3.4889 -3.4840 -0.9962 -0.9893 -0.8656 -0.8552 -0.6815 -0.6661 -0.6047 -0.5975 -0.4864 -0.4595 -0.4120 -0.3988 -0.0565 -0.0280 0.0125 0.0393 0.2681 0.2823 0.3850 0.4260 1.0131 1.0404 1.2686 1.3449 1.3621 1.3892 1.4613 1.5148 1.6546 1.6991 1.7613 1.7791 2.2921 2.3125 2.4320 2.4556 2.5182 2.5502 2.7273 2.7733 2.8550 2.9071 2.9710 2.9997 3.1842 3.2312 3.2687 3.2899 3.3453 3.4142 3.4426 3.4673 3.5198 3.5560 3.5935 3.6277 3.6403 3.6555 3.7246 3.7469 3.8003 3.8490 3.8655 3.9036 3.9949 4.0360 4.1401 4.1590 6.0976 6.1777 6.2872 6.3219 6.5315 6.5953 6.6662 6.7244 6.8311 6.8501 7.0135 7.0553 7.1239 7.2059 7.2436 7.2993 7.5367 7.5586 7.6766 7.6911 7.8451 7.8681 8.0427 8.0782 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 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 0.0000 0.0000 the Fermi energy is 5.0366 ev ! total energy = -463.95270778 Ry Harris-Foulkes estimate = -463.95270777 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -55.88763967 Ry hartree contribution = 75.26947537 Ry xc contribution = -141.95165721 Ry ewald contribution = -341.38288627 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file KSbxPSe3x2.save init_run : 10.62s CPU 6.47s WALL ( 1 calls) electrons : 259.95s CPU 183.13s WALL ( 1 calls) Called by init_run: wfcinit : 7.24s CPU 4.18s WALL ( 1 calls) potinit : 0.38s CPU 0.33s WALL ( 1 calls) Called by electrons: c_bands : 190.39s CPU 143.65s WALL ( 14 calls) sum_band : 55.64s CPU 31.72s WALL ( 14 calls) v_of_rho : 0.58s CPU 0.30s WALL ( 14 calls) v_h : 0.04s CPU 0.02s WALL ( 14 calls) v_xc : 0.54s CPU 0.29s WALL ( 14 calls) newd : 13.10s CPU 7.34s WALL ( 14 calls) mix_rho : 0.74s CPU 0.39s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.01s CPU 0.52s WALL ( 290 calls) cegterg : 182.44s CPU 139.40s WALL ( 140 calls) Called by sum_band: sum_band:bec : 5.35s CPU 2.72s WALL ( 140 calls) addusdens : 11.02s CPU 8.68s WALL ( 14 calls) Called by *egterg: h_psi : 132.52s CPU 91.00s WALL ( 558 calls) s_psi : 9.79s CPU 8.18s WALL ( 558 calls) g_psi : 0.14s CPU 0.15s WALL ( 408 calls) cdiaghg : 25.28s CPU 24.91s WALL ( 538 calls) cegterg:over : 6.41s CPU 6.42s WALL ( 408 calls) cegterg:upda : 4.82s CPU 4.50s WALL ( 408 calls) cegterg:last : 1.60s CPU 1.58s WALL ( 140 calls) cdiaghg:chol : 0.97s CPU 1.06s WALL ( 538 calls) cdiaghg:inve : 0.84s CPU 0.80s WALL ( 538 calls) cdiaghg:para : 1.92s CPU 1.96s WALL ( 1076 calls) Called by h_psi: h_psi:vloc : 108.32s CPU 72.23s WALL ( 558 calls) h_psi:vnl : 23.78s CPU 18.44s WALL ( 558 calls) add_vuspsi : 10.58s CPU 8.32s WALL ( 558 calls) General routines calbec : 21.43s CPU 14.30s WALL ( 698 calls) fft : 3.24s CPU 1.69s WALL ( 428 calls) ffts : 0.29s CPU 0.14s WALL ( 112 calls) fftw : 131.56s CPU 83.48s WALL ( 258560 calls) interpolate : 0.59s CPU 0.30s WALL ( 112 calls) Parallel routines fft_scatter : 91.55s CPU 61.85s WALL ( 259100 calls) PWSCF : 4m38.96s CPU 3m20.33s WALL This run was terminated on: 6:47:49 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=