Program PWSCF v.5.4.0 starts on 22Mar2017 at 2:14:12 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 47 31 8 2461 1333 190 Max 48 32 9 2466 1349 197 Sum 3407 2271 619 177261 96561 13915 bravais-lattice index = 14 lattice parameter (alat) = 12.1793 a.u. unit-cell volume = 2289.7112 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 276.0000 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)= 12.179284 celldm(2)= 1.043755 celldm(3)= 1.214275 celldm(4)= 0.000000 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 1.043755 0.000000 ) a(3) = ( 0.000000 0.000000 1.214275 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.958079 -0.000000 ) b(3) = ( 0.000000 0.000000 0.823537 ) PseudoPot. # 1 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Si 4.00 28.08550 Si( 1.00) Se 6.00 78.96000 Se( 1.00) Cu 11.00 63.54600 Cu( 1.00) Zn 12.00 65.40900 Zn( 1.00) 4 Sym. Ops. (no inversion) found ( 2 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 ) ( 0.5000000 ) 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 ) ( 0.6071373 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6071373 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2745123), wk = 0.0555556 k( 3) = ( 0.0000000 0.3193598 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3193598 0.2745123), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2745123), wk = 0.1111111 k( 7) = ( 0.2500000 0.3193598 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3193598 0.2745123), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2745123), wk = 0.0555556 k( 11) = ( -0.5000000 0.3193598 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3193598 0.2745123), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 177261 G-vectors FFT dimensions: ( 72, 72, 80) Smooth grid: 96561 G-vectors FFT dimensions: ( 54, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 348, 148) NL pseudopotentials 1.02 Mb ( 174, 384) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2461) G-vector shells 0.01 Mb ( 1254) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.14 Mb ( 348, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.73 Mb ( 384, 2, 148) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 123.99054, renormalised to 124.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 11.0 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 5.6 total cpu time spent up to now is 37.0 secs total energy = -977.20986626 Ry Harris-Foulkes estimate = -977.33480089 Ry estimated scf accuracy < 0.26946687 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 4.2 total cpu time spent up to now is 52.8 secs total energy = -977.12789777 Ry Harris-Foulkes estimate = -977.35397161 Ry estimated scf accuracy < 0.51267733 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 2.2 total cpu time spent up to now is 64.1 secs total energy = -977.24646711 Ry Harris-Foulkes estimate = -977.31765251 Ry estimated scf accuracy < 0.22414849 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 2.0 total cpu time spent up to now is 74.4 secs total energy = -977.27407012 Ry Harris-Foulkes estimate = -977.28022734 Ry estimated scf accuracy < 0.01259879 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 3.5 total cpu time spent up to now is 87.5 secs total energy = -977.27729070 Ry Harris-Foulkes estimate = -977.27824566 Ry estimated scf accuracy < 0.00235051 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-06, avg # of iterations = 4.8 total cpu time spent up to now is 100.7 secs total energy = -977.27773182 Ry Harris-Foulkes estimate = -977.27777450 Ry estimated scf accuracy < 0.00009089 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-08, avg # of iterations = 2.2 total cpu time spent up to now is 112.5 secs total energy = -977.27775721 Ry Harris-Foulkes estimate = -977.27775853 Ry estimated scf accuracy < 0.00000520 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-09, avg # of iterations = 2.2 total cpu time spent up to now is 124.5 secs total energy = -977.27775861 Ry Harris-Foulkes estimate = -977.27775893 Ry estimated scf accuracy < 0.00000099 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 135.7 secs total energy = -977.27775880 Ry Harris-Foulkes estimate = -977.27775883 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-11, avg # of iterations = 2.6 total cpu time spent up to now is 147.3 secs total energy = -977.27775882 Ry Harris-Foulkes estimate = -977.27775884 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-11, avg # of iterations = 2.0 total cpu time spent up to now is 158.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12079 PWs) bands (ev): -8.2294 -8.2294 -7.6327 -7.6327 -7.1235 -7.1235 -6.8583 -6.8583 -6.8130 -6.8130 -6.7495 -6.7495 -6.5754 -6.5754 -6.5562 -6.5562 -1.9600 -1.9600 -1.8643 -1.8643 -1.1363 -1.1363 -1.0419 -1.0419 -0.9949 -0.9949 -0.9719 -0.9719 -0.8446 -0.8446 -0.7312 -0.7312 -0.7166 -0.7166 -0.5961 -0.5961 -0.5703 -0.5703 -0.5126 -0.5126 0.3948 0.3948 0.7428 0.7428 1.1039 1.1039 1.3883 1.3883 1.6549 1.6549 1.9375 1.9375 2.1354 2.1354 2.2657 2.2657 2.4332 2.4332 2.5237 2.5237 2.9166 2.9166 2.9518 2.9518 3.1396 3.1396 3.2198 3.2198 3.3438 3.3438 3.6065 3.6065 3.6327 3.6327 3.7595 3.7595 3.9820 3.9820 4.0138 4.0138 4.0355 4.0355 4.1559 4.1559 4.7607 4.7607 4.8475 4.8475 4.9471 4.9471 4.9701 4.9701 4.9851 4.9851 5.0588 5.0588 5.0787 5.0787 5.1383 5.1383 5.2214 5.2214 5.2625 5.2625 5.2714 5.2714 5.2913 5.2913 5.4042 5.4042 5.6276 5.6276 5.7236 5.7236 5.9104 5.9104 6.4813 6.4813 6.4889 6.4889 6.6018 6.6018 6.6608 6.6608 7.3172 7.3172 8.1296 8.1296 8.9632 8.9632 9.1207 9.1207 9.4602 9.4602 9.6417 9.6417 9.7253 9.7253 10.6443 10.6443 10.6807 10.6807 10.7512 10.7512 11.0557 11.0557 11.3296 11.3296 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 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 0.2745 ( 12046 PWs) bands (ev): -8.1077 -8.1077 -7.8175 -7.8175 -7.0422 -7.0410 -6.8680 -6.8667 -6.7955 -6.7950 -6.6817 -6.6804 -6.6763 -6.6761 -6.5909 -6.5900 -1.9022 -1.9005 -1.8611 -1.8566 -1.1331 -1.0973 -1.0929 -1.0494 -1.0002 -0.9849 -0.9698 -0.9546 -0.8077 -0.7913 -0.7605 -0.7339 -0.7221 -0.6701 -0.6314 -0.5995 -0.5661 -0.5239 -0.4943 -0.4745 0.6533 0.6635 0.7903 0.7951 1.1535 1.1638 1.4154 1.4508 1.7149 1.7359 1.7836 1.8495 2.0358 2.0703 2.1488 2.1548 2.4748 2.5128 2.5654 2.5864 2.8023 2.8436 2.8762 2.8801 2.9798 2.9961 3.1287 3.1473 3.3480 3.3690 3.4066 3.4080 3.6286 3.6403 3.6664 3.6679 3.7005 3.7167 3.8232 3.8272 4.0586 4.0744 4.1025 4.1380 4.7660 4.7941 4.8197 4.8626 4.8878 4.9223 4.9347 4.9667 5.0100 5.0113 5.0327 5.0330 5.0926 5.1066 5.1128 5.1180 5.1507 5.1865 5.2110 5.2421 5.2589 5.3073 5.4269 5.5144 5.5348 5.5738 5.6343 5.6351 5.9438 5.9509 5.9774 5.9954 6.0447 6.0644 6.1337 6.1374 6.4336 6.4350 6.4819 6.5051 8.3551 8.3634 8.8088 8.8448 9.2107 9.2191 9.3026 9.3041 9.8431 9.8727 9.9687 9.9691 10.0260 10.0262 10.0478 10.0623 10.3039 10.3218 10.9585 11.0208 11.0794 11.1008 11.4180 11.4295 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 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 0.3194-0.0000 ( 12050 PWs) bands (ev): -8.1110 -8.1110 -7.6612 -7.6610 -7.1996 -7.1991 -6.8876 -6.8860 -6.8409 -6.8408 -6.7359 -6.7337 -6.5877 -6.5874 -6.5840 -6.5836 -1.9655 -1.9630 -1.8050 -1.8044 -1.1465 -1.1273 -1.0498 -1.0418 -0.9994 -0.9988 -0.9655 -0.9643 -0.8517 -0.8243 -0.7427 -0.7419 -0.7157 -0.7125 -0.6286 -0.6203 -0.5827 -0.5806 -0.5471 -0.5462 0.4256 0.4264 1.1611 1.1797 1.2568 1.2615 1.2852 1.3152 1.4692 1.5629 1.6901 1.7708 1.8211 1.8217 2.2527 2.3155 2.3165 2.3322 2.7963 2.8059 2.9210 2.9383 3.2058 3.2120 3.2828 3.2851 3.3418 3.3604 3.3808 3.4144 3.4181 3.4493 3.6265 3.6433 3.6827 3.6866 3.8467 3.8510 3.9943 4.0368 4.1312 4.1454 4.2291 4.2458 4.7759 4.7774 4.8260 4.8701 4.9053 4.9122 4.9282 4.9433 4.9796 4.9983 5.0439 5.0527 5.0882 5.1058 5.1813 5.2171 5.2253 5.2284 5.2460 5.2531 5.3473 5.3625 5.3842 5.3919 5.5053 5.5334 5.6363 5.6384 5.7321 5.7375 5.7975 5.8340 6.1375 6.1408 6.2523 6.2659 6.3098 6.3337 6.5562 6.5708 8.0319 8.0375 8.3368 8.3517 9.0025 9.0280 9.1194 9.1308 9.5338 9.5454 9.5477 9.5650 9.8224 9.8422 9.8752 9.8978 10.1545 10.1658 10.4321 10.4375 10.7179 10.7636 10.9659 10.9884 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 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 0.3194 0.2745 ( 12059 PWs) bands (ev): -8.0043 -8.0043 -7.7730 -7.7730 -7.1480 -7.1474 -6.9691 -6.9685 -6.8161 -6.8147 -6.7470 -6.7466 -6.6027 -6.6014 -6.5926 -6.5910 -1.8883 -1.8853 -1.8150 -1.8103 -1.1362 -1.1007 -1.0973 -1.0515 -0.9977 -0.9795 -0.9723 -0.9541 -0.8080 -0.7934 -0.7608 -0.7458 -0.7158 -0.6779 -0.6426 -0.6077 -0.5640 -0.5443 -0.5043 -0.4957 0.7176 0.7306 1.0614 1.0631 1.2658 1.2732 1.4213 1.4452 1.5993 1.6774 1.8403 1.8461 1.9471 1.9718 2.0177 2.0430 2.2485 2.3020 2.6266 2.6409 2.7027 2.7112 2.8241 2.8424 3.1759 3.1899 3.2519 3.2952 3.3056 3.3297 3.3616 3.3669 3.6014 3.6389 3.7058 3.7238 3.8614 3.9023 3.9486 3.9781 4.0757 4.0947 4.1185 4.1205 4.7674 4.7826 4.7993 4.8325 4.8845 4.9142 4.9165 4.9331 4.9602 4.9817 4.9963 5.0017 5.0630 5.0694 5.0869 5.1013 5.1987 5.2250 5.2738 5.3125 5.3269 5.3540 5.4680 5.5425 5.5974 5.6391 5.6542 5.6810 5.7429 5.7686 5.8741 5.8928 6.0416 6.0639 6.1767 6.2035 6.3289 6.3470 6.4176 6.4512 8.5765 8.6087 8.6864 8.6951 9.0663 9.0825 9.3959 9.3997 9.7134 9.7271 9.7639 9.7796 9.8847 9.9108 10.1352 10.1461 10.4061 10.4263 10.7894 10.8140 10.9937 11.0299 11.1189 11.1648 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 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 = 0.2500-0.0000-0.0000 ( 12022 PWs) bands (ev): -8.1175 -8.1175 -7.6331 -7.6331 -7.1816 -7.1816 -6.8852 -6.8852 -6.8154 -6.8154 -6.7428 -6.7428 -6.6158 -6.6158 -6.6144 -6.6144 -1.9408 -1.9408 -1.8565 -1.8565 -1.1695 -1.1695 -1.0349 -1.0349 -0.9964 -0.9964 -0.9832 -0.9832 -0.8674 -0.8674 -0.7338 -0.7338 -0.7164 -0.7164 -0.5917 -0.5917 -0.5772 -0.5772 -0.5014 -0.5014 0.4218 0.4218 0.5939 0.5939 1.1695 1.1695 1.6088 1.6088 1.6583 1.6583 1.7249 1.7249 2.1891 2.1891 2.3616 2.3616 2.4506 2.4506 2.5329 2.5329 3.0280 3.0280 3.0736 3.0736 3.1641 3.1641 3.2972 3.2972 3.4522 3.4522 3.5422 3.5422 3.7015 3.7015 3.7346 3.7346 3.9193 3.9193 4.0165 4.0165 4.0808 4.0808 4.1960 4.1960 4.7985 4.7985 4.8875 4.8875 4.9324 4.9324 4.9568 4.9568 4.9879 4.9879 5.0382 5.0382 5.0703 5.0703 5.1636 5.1636 5.2329 5.2329 5.2766 5.2766 5.3201 5.3201 5.3845 5.3845 5.5003 5.5003 5.5734 5.5734 5.7653 5.7653 5.9039 5.9039 6.0789 6.0789 6.3575 6.3575 6.4212 6.4212 6.5579 6.5579 7.8719 7.8719 7.9388 7.9388 8.6492 8.6492 9.3285 9.3285 9.3404 9.3404 9.7174 9.7174 10.0662 10.0662 10.3707 10.3707 10.3989 10.3989 10.7473 10.7473 10.8508 10.8508 11.2720 11.2720 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 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 = 0.2500-0.0000 0.2745 ( 12080 PWs) bands (ev): -8.0041 -8.0039 -7.7531 -7.7530 -7.1581 -7.1572 -6.9820 -6.9807 -6.7651 -6.7647 -6.6870 -6.6864 -6.6818 -6.6814 -6.6173 -6.6163 -1.8953 -1.8849 -1.8462 -1.8379 -1.1743 -1.1549 -1.0807 -1.0190 -1.0012 -0.9933 -0.9682 -0.9645 -0.8329 -0.8320 -0.7504 -0.7452 -0.7350 -0.6539 -0.6376 -0.6140 -0.5693 -0.5086 -0.4851 -0.4637 0.6811 0.6881 0.7498 0.7606 1.2043 1.2138 1.4470 1.4967 1.6382 1.6868 1.8361 1.8417 2.0824 2.1312 2.1495 2.1715 2.4941 2.4995 2.5296 2.5363 2.8270 2.8438 2.8844 2.8909 3.1848 3.2148 3.2616 3.2762 3.3555 3.3795 3.4217 3.4589 3.5958 3.5972 3.7356 3.7417 3.8494 3.8525 3.9094 3.9345 3.9899 4.0106 4.0600 4.0989 4.8061 4.8505 4.8518 4.8740 4.9017 4.9330 4.9356 4.9490 4.9848 4.9941 4.9950 5.0253 5.0699 5.1045 5.1168 5.1553 5.1904 5.2043 5.2511 5.2537 5.4337 5.4353 5.4572 5.4950 5.5882 5.5885 5.6526 5.6919 5.7964 5.8169 5.8572 5.9005 5.9239 5.9420 6.0777 6.0863 6.2470 6.2596 6.3301 6.3305 8.4781 8.4838 8.7021 8.7556 9.3303 9.3458 9.4804 9.4987 9.6274 9.6330 9.6997 9.7275 10.1799 10.1926 10.3434 10.3574 10.4893 10.5043 10.8215 10.8534 11.0582 11.0676 11.1415 11.1441 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 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 = 0.2500 0.3194-0.0000 ( 12045 PWs) bands (ev): -8.0070 -8.0069 -7.6378 -7.6377 -7.1813 -7.1809 -6.9472 -6.9464 -6.8230 -6.8217 -6.8017 -6.8016 -6.6631 -6.6624 -6.6222 -6.6220 -1.9342 -1.9328 -1.8156 -1.8135 -1.1692 -1.1654 -1.0444 -1.0413 -0.9978 -0.9931 -0.9793 -0.9782 -0.8679 -0.8584 -0.7441 -0.7421 -0.7209 -0.7182 -0.6095 -0.6000 -0.5873 -0.5845 -0.5242 -0.5215 0.4513 0.4556 0.9009 0.9035 1.1596 1.1638 1.4444 1.4670 1.5073 1.5383 1.7456 1.7694 2.1872 2.2022 2.3710 2.3911 2.4893 2.5190 2.7623 2.7685 2.8866 2.8879 3.0217 3.0476 3.2554 3.2585 3.3662 3.3861 3.5168 3.5212 3.5455 3.5747 3.6565 3.6690 3.6912 3.7024 3.8653 3.9183 3.9296 3.9341 4.1873 4.2094 4.2677 4.2873 4.8011 4.8193 4.8613 4.8886 4.9306 4.9407 4.9611 4.9699 4.9912 5.0113 5.0135 5.0245 5.0883 5.0959 5.1764 5.2156 5.2620 5.2651 5.3407 5.3505 5.3834 5.4041 5.4390 5.4433 5.4768 5.4911 5.4951 5.5152 5.8136 5.8357 5.9096 5.9142 6.0064 6.0114 6.1205 6.1206 6.1849 6.1992 6.4165 6.4266 7.9595 7.9711 8.1329 8.1387 8.5538 8.5745 9.2003 9.2115 9.2871 9.2909 9.5388 9.5506 9.6961 9.7071 9.8346 9.8387 10.2762 10.2779 10.6197 10.6233 11.0206 11.0369 11.1715 11.1776 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 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 = 0.2500 0.3194 0.2745 ( 12069 PWs) bands (ev): -7.9082 -7.9081 -7.7107 -7.7106 -7.1540 -7.1533 -6.9888 -6.9879 -6.8769 -6.8764 -6.7899 -6.7894 -6.6705 -6.6693 -6.6333 -6.6321 -1.8755 -1.8666 -1.8124 -1.8041 -1.1821 -1.1518 -1.0959 -1.0235 -1.0001 -0.9963 -0.9670 -0.9625 -0.8328 -0.8192 -0.7544 -0.7486 -0.7394 -0.6703 -0.6394 -0.6175 -0.5405 -0.4947 -0.4584 -0.4414 0.6974 0.7059 0.9683 0.9767 1.2243 1.2491 1.3952 1.4140 1.6328 1.6836 1.8502 1.8922 2.0774 2.1250 2.2266 2.2571 2.3752 2.3901 2.5065 2.5494 2.7617 2.8058 2.8516 2.8853 3.0831 3.1105 3.1724 3.1924 3.4580 3.4630 3.5200 3.5422 3.6385 3.6718 3.7388 3.7633 3.9087 3.9395 3.9804 3.9917 4.0723 4.0934 4.1159 4.1371 4.7926 4.8081 4.8444 4.8557 4.8999 4.9218 4.9349 4.9540 4.9651 4.9728 4.9877 5.0164 5.0612 5.0800 5.1104 5.1249 5.1843 5.2232 5.2972 5.3261 5.3439 5.3622 5.4093 5.4488 5.5183 5.5840 5.6578 5.6774 5.7581 5.7865 5.8738 5.8856 6.0634 6.0789 6.1185 6.1336 6.1564 6.1691 6.2610 6.2841 8.3060 8.3214 8.6310 8.6716 9.0863 9.0876 9.2963 9.3096 9.5300 9.5393 9.5633 9.5774 10.0295 10.0403 10.0881 10.0978 10.5686 10.5978 10.7878 10.8024 11.0344 11.0462 11.2998 11.3249 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 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 =-0.5000 0.0000 0.0000 ( 12058 PWs) bands (ev): -7.8395 -7.8395 -7.8395 -7.8395 -7.0875 -7.0875 -7.0875 -7.0875 -6.7137 -6.7137 -6.7137 -6.7137 -6.6950 -6.6950 -6.6950 -6.6950 -1.8856 -1.8856 -1.8856 -1.8856 -1.1230 -1.1230 -1.1230 -1.1230 -0.9972 -0.9972 -0.9972 -0.9972 -0.7899 -0.7899 -0.7899 -0.7899 -0.6643 -0.6643 -0.6643 -0.6643 -0.5808 -0.5808 -0.5808 -0.5808 0.4723 0.4723 0.4723 0.4723 1.5354 1.5354 1.5354 1.5354 1.7766 1.7766 1.7766 1.7766 2.3481 2.3481 2.3481 2.3481 2.4232 2.4232 2.4232 2.4232 2.9541 2.9541 2.9541 2.9541 3.2056 3.2056 3.2056 3.2056 3.6559 3.6559 3.6559 3.6559 3.7498 3.7498 3.7498 3.7498 3.9349 3.9349 3.9349 3.9349 4.1811 4.1811 4.1811 4.1811 4.8656 4.8656 4.8656 4.8656 4.9550 4.9550 4.9550 4.9550 5.0195 5.0195 5.0195 5.0195 5.1162 5.1162 5.1162 5.1162 5.2708 5.2708 5.2708 5.2708 5.3231 5.3231 5.3231 5.3231 5.5355 5.5355 5.5355 5.5355 5.9789 5.9789 5.9789 5.9789 6.1796 6.1796 6.1796 6.1796 6.3992 6.3992 6.3992 6.3992 7.7600 7.7600 7.7600 7.7600 8.9596 8.9596 8.9596 8.9596 9.4659 9.4659 9.4659 9.4659 10.1659 10.1659 10.1659 10.1659 10.4435 10.4435 10.4435 10.4435 11.1325 11.1325 11.1325 11.1325 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 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 =-0.5000 0.0000 0.2745 ( 12094 PWs) bands (ev): -7.7769 -7.7769 -7.7763 -7.7763 -7.2066 -7.2066 -7.2058 -7.2058 -6.7170 -6.7170 -6.7162 -6.7162 -6.6571 -6.6571 -6.6559 -6.6559 -1.8666 -1.8666 -1.8405 -1.8405 -1.1427 -1.1427 -1.0989 -1.0989 -1.0176 -1.0176 -0.9744 -0.9744 -0.8036 -0.8036 -0.7605 -0.7605 -0.7214 -0.7214 -0.6451 -0.6451 -0.5517 -0.5517 -0.4960 -0.4960 0.6710 0.6710 0.6926 0.6926 1.4503 1.4503 1.5267 1.5267 1.8746 1.8746 1.9082 1.9082 2.1543 2.1543 2.2069 2.2069 2.3702 2.3702 2.3912 2.3912 2.7464 2.7464 2.7717 2.7717 3.2190 3.2190 3.2760 3.2760 3.4151 3.4151 3.4713 3.4713 3.8178 3.8178 3.8435 3.8435 3.9146 3.9146 3.9402 3.9402 3.9939 3.9939 4.0139 4.0139 4.8326 4.8326 4.8937 4.8937 4.9358 4.9358 4.9562 4.9562 4.9671 4.9671 5.0125 5.0125 5.0894 5.0894 5.1090 5.1090 5.2791 5.2791 5.3305 5.3305 5.4693 5.4693 5.4867 5.4867 5.6037 5.6037 5.6339 5.6339 5.8485 5.8485 5.8739 5.8739 5.9584 5.9584 5.9707 5.9707 6.1855 6.1855 6.2130 6.2130 8.4309 8.4309 8.4777 8.4777 9.3492 9.3492 9.3614 9.3614 9.5677 9.5677 9.5874 9.5874 10.2033 10.2033 10.2217 10.2217 10.6681 10.6681 10.6851 10.6851 10.9874 10.9874 11.0023 11.0023 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 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 =-0.5000 0.3194 0.0000 ( 12040 PWs) bands (ev): -7.7636 -7.7636 -7.7633 -7.7633 -7.0868 -7.0868 -7.0868 -7.0868 -6.8181 -6.8181 -6.8177 -6.8177 -6.7096 -6.7096 -6.7096 -6.7096 -1.8630 -1.8630 -1.8610 -1.8610 -1.1257 -1.1257 -1.1219 -1.1219 -0.9917 -0.9917 -0.9899 -0.9899 -0.8009 -0.8009 -0.7846 -0.7846 -0.6788 -0.6788 -0.6652 -0.6652 -0.5875 -0.5875 -0.5868 -0.5868 0.6613 0.6613 0.6641 0.6641 1.1944 1.1944 1.2003 1.2003 1.8460 1.8460 1.8703 1.8703 2.3868 2.3868 2.4311 2.4311 2.7094 2.7094 2.7284 2.7284 2.9630 2.9630 3.0139 3.0139 3.2980 3.2980 3.3007 3.3007 3.5443 3.5443 3.5586 3.5586 3.6500 3.6500 3.6801 3.6801 3.8762 3.8762 3.8894 3.8894 4.2710 4.2710 4.2969 4.2969 4.8013 4.8013 4.8250 4.8250 4.9538 4.9538 4.9653 4.9653 5.0369 5.0369 5.0438 5.0438 5.1324 5.1324 5.1693 5.1693 5.3014 5.3014 5.3018 5.3018 5.4782 5.4782 5.5080 5.5080 5.5797 5.5797 5.6039 5.6039 5.7471 5.7471 5.7783 5.7783 5.9335 5.9335 5.9557 5.9557 6.1974 6.1974 6.2083 6.2083 8.0375 8.0375 8.0486 8.0486 8.7282 8.7282 8.7358 8.7358 9.4461 9.4461 9.4506 9.4506 9.6294 9.6294 9.6433 9.6433 10.5694 10.5694 10.5737 10.5737 11.1299 11.1300 11.1464 11.1466 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 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 =-0.5000 0.3194 0.2745 ( 12076 PWs) bands (ev): -7.7110 -7.7110 -7.7106 -7.7106 -7.1522 -7.1522 -7.1516 -7.1516 -6.8104 -6.8104 -6.8097 -6.8097 -6.7315 -6.7315 -6.7304 -6.7304 -1.8433 -1.8433 -1.8157 -1.8157 -1.1558 -1.1558 -1.1013 -1.1013 -1.0172 -1.0172 -0.9743 -0.9743 -0.7995 -0.7995 -0.7599 -0.7599 -0.7274 -0.7274 -0.6414 -0.6414 -0.4872 -0.4872 -0.4369 -0.4369 0.7597 0.7597 0.7783 0.7783 1.3313 1.3313 1.3581 1.3581 1.7927 1.7927 1.8324 1.8324 2.2532 2.2532 2.3159 2.3159 2.4724 2.4724 2.5152 2.5152 2.8807 2.8807 2.9239 2.9239 3.2041 3.2041 3.2422 3.2422 3.4422 3.4422 3.4912 3.4912 3.7368 3.7368 3.7598 3.7598 3.9102 3.9102 3.9540 3.9540 4.0887 4.0887 4.1211 4.1211 4.8007 4.8007 4.8265 4.8265 4.8934 4.8934 4.9360 4.9360 4.9758 4.9758 5.0314 5.0314 5.0641 5.0641 5.0954 5.0954 5.3088 5.3088 5.3739 5.3739 5.4498 5.4498 5.4806 5.4806 5.6030 5.6030 5.6290 5.6290 5.7302 5.7302 5.7797 5.7797 5.9267 5.9267 5.9487 5.9487 6.0357 6.0357 6.0675 6.0675 8.5339 8.5339 8.5577 8.5577 9.1991 9.1991 9.2256 9.2256 9.4733 9.4733 9.4891 9.4891 9.9914 9.9914 10.0094 10.0094 10.7000 10.7000 10.7232 10.7232 11.0544 11.0544 11.0669 11.0669 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 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 6.9904 ev ! total energy = -977.27775883 Ry Harris-Foulkes estimate = -977.27775883 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -447.40990667 Ry hartree contribution = 339.16894038 Ry xc contribution = -337.38837934 Ry ewald contribution = -531.64841320 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file ZnCu2SiSe4.save init_run : 9.27s CPU 5.49s WALL ( 1 calls) electrons : 213.06s CPU 147.56s WALL ( 1 calls) Called by init_run: wfcinit : 7.39s CPU 4.39s WALL ( 1 calls) potinit : 0.30s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 166.72s CPU 123.08s WALL ( 12 calls) sum_band : 39.21s CPU 20.83s WALL ( 12 calls) v_of_rho : 0.37s CPU 0.20s WALL ( 12 calls) v_h : 0.04s CPU 0.02s WALL ( 12 calls) v_xc : 0.32s CPU 0.17s WALL ( 12 calls) newd : 6.85s CPU 3.49s WALL ( 12 calls) mix_rho : 0.21s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.21s WALL ( 300 calls) cegterg : 161.75s CPU 120.43s WALL ( 144 calls) Called by sum_band: sum_band:bec : 5.23s CPU 2.66s WALL ( 144 calls) addusdens : 2.56s CPU 1.66s WALL ( 12 calls) Called by *egterg: h_psi : 106.51s CPU 71.14s WALL ( 592 calls) s_psi : 17.05s CPU 12.92s WALL ( 592 calls) g_psi : 0.09s CPU 0.08s WALL ( 436 calls) cdiaghg : 29.62s CPU 27.87s WALL ( 568 calls) cegterg:over : 4.72s CPU 4.77s WALL ( 436 calls) cegterg:upda : 3.83s CPU 3.06s WALL ( 436 calls) cegterg:last : 1.22s CPU 1.17s WALL ( 144 calls) cdiaghg:chol : 1.28s CPU 1.16s WALL ( 568 calls) cdiaghg:inve : 0.90s CPU 0.88s WALL ( 568 calls) cdiaghg:para : 2.07s CPU 2.04s WALL ( 1136 calls) Called by h_psi: h_psi:vloc : 87.95s CPU 58.27s WALL ( 592 calls) h_psi:vnl : 18.36s CPU 12.74s WALL ( 592 calls) add_vuspsi : 9.91s CPU 6.83s WALL ( 592 calls) General routines calbec : 13.31s CPU 8.37s WALL ( 736 calls) fft : 0.98s CPU 0.52s WALL ( 366 calls) ffts : 0.11s CPU 0.07s WALL ( 96 calls) fftw : 108.95s CPU 68.84s WALL ( 275768 calls) interpolate : 0.28s CPU 0.16s WALL ( 96 calls) Parallel routines fft_scatter : 73.79s CPU 49.06s WALL ( 276230 calls) PWSCF : 3m51.00s CPU 2m45.37s WALL This run was terminated on: 2:16:57 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=