Program PWSCF v.5.4.0 starts on 22Mar2017 at 4:42:28 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 Cu.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 35 27 7 1615 1097 157 Max 36 28 8 1620 1118 166 Sum 2591 2003 557 116525 79873 11659 bravais-lattice index = 14 lattice parameter (alat) = 11.4748 a.u. unit-cell volume = 1891.6143 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 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)= 11.474794 celldm(2)= 1.041879 celldm(3)= 1.201657 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 1.041879 0.000000 ) a(3) = ( 0.000000 0.000000 1.201657 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.959804 -0.000000 ) b(3) = ( 0.000000 0.000000 0.832184 ) 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 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. # 3 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 S 6.00 32.06500 S( 1.00) Cu 11.00 63.54600 Cu( 1.00) P 5.00 30.97380 P( 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 ) ( -0.6008284 ) 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 ) ( -0.6008284 ) 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 0.2773948), wk = 0.0555556 k( 3) = ( 0.0000000 0.3199347 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3199347 0.2773948), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2773948), wk = 0.1111111 k( 7) = ( 0.2500000 0.3199347 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3199347 0.2773948), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2773948), wk = 0.0555556 k( 11) = ( -0.5000000 0.3199347 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3199347 0.2773948), 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: 116525 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 79873 G-vectors FFT dimensions: ( 50, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 286, 148) NL pseudopotentials 1.19 Mb ( 143, 544) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1620) G-vector shells 0.01 Mb ( 828) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.58 Mb ( 286, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 2.46 Mb ( 544, 2, 148) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 123.99804, renormalised to 124.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.08E-04, avg # of iterations = 6.9 total cpu time spent up to now is 33.9 secs total energy = -932.16530507 Ry Harris-Foulkes estimate = -932.37855233 Ry estimated scf accuracy < 0.38023988 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 3.8 total cpu time spent up to now is 45.7 secs total energy = -932.17404516 Ry Harris-Foulkes estimate = -932.38353808 Ry estimated scf accuracy < 0.42337999 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 2.0 total cpu time spent up to now is 55.5 secs total energy = -932.25720699 Ry Harris-Foulkes estimate = -932.30635223 Ry estimated scf accuracy < 0.11791033 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-05, avg # of iterations = 2.0 total cpu time spent up to now is 64.9 secs total energy = -932.27492743 Ry Harris-Foulkes estimate = -932.29618849 Ry estimated scf accuracy < 0.06343824 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-05, avg # of iterations = 2.0 total cpu time spent up to now is 74.1 secs total energy = -932.28553497 Ry Harris-Foulkes estimate = -932.28715981 Ry estimated scf accuracy < 0.00382477 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-06, avg # of iterations = 6.2 total cpu time spent up to now is 87.7 secs total energy = -932.28604652 Ry Harris-Foulkes estimate = -932.28694280 Ry estimated scf accuracy < 0.00276889 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 2.0 total cpu time spent up to now is 96.9 secs total energy = -932.28647968 Ry Harris-Foulkes estimate = -932.28657992 Ry estimated scf accuracy < 0.00031882 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 106.3 secs total energy = -932.28653088 Ry Harris-Foulkes estimate = -932.28653451 Ry estimated scf accuracy < 0.00001269 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 3.0 total cpu time spent up to now is 117.1 secs total energy = -932.28653390 Ry Harris-Foulkes estimate = -932.28653406 Ry estimated scf accuracy < 0.00000053 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-10, avg # of iterations = 2.1 total cpu time spent up to now is 127.5 secs total energy = -932.28653404 Ry Harris-Foulkes estimate = -932.28653408 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-11, avg # of iterations = 2.0 total cpu time spent up to now is 137.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9973 PWs) bands (ev): -8.4675 -8.4675 -8.0250 -8.0250 -6.2175 -6.2175 -6.1597 -6.1597 -6.1216 -6.1216 -5.9254 -5.9254 -5.8617 -5.8617 -5.8061 -5.8061 -2.8227 -2.8227 -2.0954 -2.0954 0.5160 0.5160 0.9412 0.9412 0.9692 0.9692 1.2396 1.2396 1.4750 1.4750 1.5997 1.5997 2.5537 2.5537 2.5682 2.5682 2.6350 2.6350 2.6832 2.6832 2.9660 2.9660 3.0915 3.0915 3.3032 3.3032 3.3853 3.3853 3.5071 3.5071 3.6067 3.6067 3.6298 3.6298 3.6596 3.6596 3.6712 3.6712 3.7467 3.7467 3.7734 3.7734 3.8497 3.8497 5.0695 5.0695 5.1751 5.1751 5.2155 5.2155 5.2891 5.2891 5.3525 5.3525 5.3635 5.3635 5.4096 5.4096 5.4339 5.4339 5.4617 5.4617 5.5066 5.5066 5.5121 5.5121 5.5769 5.5769 5.6353 5.6353 5.6892 5.6892 5.7547 5.7547 5.7841 5.7841 5.8593 5.8593 5.9042 5.9042 5.9682 5.9682 6.0271 6.0271 6.0993 6.0993 6.4194 6.4194 6.4844 6.4844 6.5474 6.5474 6.8912 6.8912 7.2230 7.2230 7.5152 7.5152 7.6066 7.6066 7.6913 7.6913 7.7298 7.7298 8.4551 8.4551 8.8386 8.8386 9.6365 9.6365 9.8838 9.8838 10.1701 10.1701 10.2218 10.2218 10.2390 10.2390 10.7841 10.7841 11.3453 11.3453 11.6590 11.6590 12.2512 12.2512 12.4293 12.4294 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 0.2774 ( 9960 PWs) bands (ev): -8.3595 -8.3595 -8.1356 -8.1355 -6.2614 -6.2602 -6.0861 -6.0856 -6.0480 -6.0462 -5.9636 -5.9612 -5.9519 -5.9516 -5.8634 -5.8627 -2.5699 -2.5697 -2.2126 -2.2125 0.6400 0.6425 0.8122 0.8170 1.0288 1.0300 1.3366 1.3366 1.4566 1.4605 1.5006 1.5019 2.6781 2.6795 2.7160 2.7211 2.7943 2.8069 2.8815 2.8840 2.9612 2.9613 3.0262 3.0373 3.3173 3.3295 3.3736 3.3836 3.3841 3.3868 3.4483 3.4582 3.4829 3.4848 3.5441 3.5467 3.6079 3.6102 3.6469 3.6501 3.6590 3.6730 3.6920 3.7183 5.1023 5.1583 5.1698 5.1909 5.2224 5.2325 5.2529 5.2608 5.2776 5.3220 5.3261 5.3637 5.3784 5.4014 5.4246 5.4335 5.4707 5.4787 5.4826 5.4893 5.4922 5.5278 5.5340 5.5644 5.5838 5.5955 5.6607 5.6918 5.7408 5.7718 5.7730 5.7963 5.9412 5.9815 6.0120 6.0203 6.0339 6.1378 6.1404 6.1487 6.1925 6.2354 6.2879 6.3334 6.4427 6.4643 6.6556 6.6621 6.7820 6.8171 6.9636 6.9711 7.0692 7.1231 7.1969 7.2030 7.4254 7.4503 7.5246 7.5377 9.0811 9.0879 9.2007 9.2038 9.9349 9.9353 10.1709 10.1729 10.2122 10.2211 10.2855 10.3019 10.4107 10.4146 10.4221 10.4271 11.7680 11.7688 11.9494 11.9566 12.2631 12.2648 12.8327 12.8433 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 0.3199-0.0000 ( 9984 PWs) bands (ev): -8.3391 -8.3391 -8.0743 -8.0739 -6.4064 -6.4058 -6.1894 -6.1892 -6.0760 -6.0730 -5.9389 -5.9343 -5.8808 -5.8805 -5.8332 -5.8332 -2.5825 -2.5824 -2.1766 -2.1753 0.6717 0.6746 0.9664 0.9686 1.1433 1.1442 1.1491 1.1503 1.4046 1.4053 1.4987 1.5019 2.4033 2.4102 2.4339 2.4431 2.5913 2.5957 2.7359 2.7369 3.0514 3.0604 3.2201 3.2249 3.3766 3.3837 3.4115 3.4156 3.5390 3.5522 3.5666 3.5716 3.5962 3.6004 3.6616 3.6638 3.6836 3.6981 3.7295 3.7334 3.8309 3.8357 3.8958 3.9027 5.0436 5.0518 5.1005 5.1248 5.2050 5.2534 5.2569 5.2999 5.3152 5.3282 5.3455 5.3541 5.3735 5.3946 5.4258 5.4331 5.4646 5.4909 5.4930 5.5058 5.5165 5.5402 5.5510 5.5696 5.5796 5.6088 5.6326 5.6931 5.7214 5.7335 5.7418 5.7810 5.9073 5.9130 6.0085 6.0294 6.1178 6.1460 6.1984 6.2110 6.2721 6.2977 6.4208 6.4266 6.5534 6.5658 6.6807 6.6984 6.7523 6.7697 6.9101 6.9491 7.0661 7.1066 7.3447 7.3794 7.4273 7.4344 7.6155 7.6186 8.8831 8.8921 8.8941 8.8987 9.7567 9.7725 9.8902 9.9016 9.9791 9.9831 10.1538 10.1612 10.5432 10.5532 10.6334 10.6370 11.6285 11.6294 11.9043 11.9062 11.9383 11.9425 12.2525 12.2628 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 0.3199 0.2774 ( 9979 PWs) bands (ev): -8.2603 -8.2602 -8.1236 -8.1233 -6.4264 -6.4259 -6.3041 -6.3030 -6.0449 -6.0405 -5.9176 -5.9127 -5.8875 -5.8826 -5.8547 -5.8508 -2.4020 -2.4015 -2.2049 -2.2035 0.8134 0.8150 0.9094 0.9122 1.1132 1.1153 1.2645 1.2658 1.4759 1.4794 1.5076 1.5120 2.3707 2.3734 2.5225 2.5337 2.7168 2.7193 2.7793 2.7837 2.9234 2.9305 2.9804 2.9827 3.3020 3.3064 3.4035 3.4102 3.4951 3.5103 3.5526 3.5623 3.5718 3.5755 3.6079 3.6189 3.6434 3.6598 3.6660 3.6870 3.7309 3.7531 3.7910 3.8054 5.1029 5.1224 5.1518 5.1585 5.1888 5.2292 5.2433 5.2592 5.2772 5.3151 5.3204 5.3545 5.3762 5.4143 5.4196 5.4243 5.4407 5.4667 5.4713 5.4834 5.5194 5.5302 5.5503 5.5571 5.5875 5.6291 5.6481 5.6950 5.7586 5.7744 5.8106 5.8396 5.9118 5.9286 6.0170 6.0554 6.0991 6.1208 6.1364 6.1553 6.3157 6.3806 6.3850 6.4114 6.4998 6.5337 6.6630 6.6767 6.7077 6.7251 6.8788 6.8965 6.9109 6.9423 7.2205 7.2499 7.3048 7.3216 7.4245 7.4458 9.1150 9.1273 9.1895 9.2054 9.8061 9.8113 9.8656 9.8833 10.2798 10.2851 10.4186 10.4226 10.5135 10.5173 10.6074 10.6101 11.8893 11.8916 12.0464 12.0529 12.2826 12.2924 12.5911 12.5981 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 ( 9967 PWs) bands (ev): -8.3724 -8.3724 -8.0417 -8.0417 -6.2231 -6.2231 -6.1621 -6.1621 -6.1025 -6.1025 -5.9712 -5.9712 -5.9442 -5.9442 -5.9094 -5.9094 -2.6834 -2.6834 -2.1323 -2.1323 0.7637 0.7637 0.9105 0.9105 0.9768 0.9768 1.3608 1.3608 1.3839 1.3839 1.3925 1.3925 2.4112 2.4112 2.4904 2.4904 2.5219 2.5219 2.6294 2.6294 3.0976 3.0976 3.2049 3.2049 3.2464 3.2464 3.4888 3.4888 3.5093 3.5093 3.6353 3.6353 3.6448 3.6448 3.6814 3.6814 3.7418 3.7418 3.7599 3.7599 3.8508 3.8508 3.8949 3.8949 5.0802 5.0802 5.1456 5.1456 5.2623 5.2623 5.3125 5.3125 5.3614 5.3614 5.3939 5.3939 5.4392 5.4392 5.4565 5.4565 5.4900 5.4900 5.5079 5.5079 5.5611 5.5611 5.6010 5.6010 5.6447 5.6447 5.6939 5.6939 5.7449 5.7449 5.8271 5.8271 5.8763 5.8763 5.9157 5.9157 6.0809 6.0809 6.1521 6.1521 6.2693 6.2693 6.4105 6.4105 6.4631 6.4631 6.7143 6.7143 6.7806 6.7806 6.8909 6.8909 7.2145 7.2145 7.4522 7.4522 7.5071 7.5071 7.5869 7.5869 8.6114 8.6114 8.7509 8.7509 9.6252 9.6252 9.9169 9.9169 10.0330 10.0330 10.4356 10.4356 10.5366 10.5366 10.6588 10.6588 11.4048 11.4048 11.9727 11.9727 12.1597 12.1597 12.4684 12.4684 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 0.2774 ( 9963 PWs) bands (ev): -8.2817 -8.2817 -8.1119 -8.1118 -6.3227 -6.3211 -6.1732 -6.1706 -6.0845 -6.0843 -5.9636 -5.9607 -5.9591 -5.9591 -5.9053 -5.9040 -2.4804 -2.4801 -2.2082 -2.2076 0.8185 0.8208 0.9184 0.9225 1.0905 1.0926 1.3311 1.3327 1.4138 1.4148 1.4464 1.4475 2.4077 2.4095 2.4224 2.4263 2.7046 2.7083 2.7219 2.7254 2.9599 2.9682 3.0520 3.0615 3.3226 3.3249 3.4186 3.4193 3.5035 3.5101 3.5411 3.5441 3.5894 3.5990 3.6391 3.6439 3.6729 3.6748 3.7054 3.7113 3.7576 3.7651 3.8205 3.8410 5.1205 5.1537 5.1696 5.1807 5.2638 5.2679 5.2782 5.3137 5.3283 5.3514 5.3626 5.3887 5.4143 5.4451 5.4497 5.4559 5.4690 5.4896 5.4995 5.5135 5.5429 5.5527 5.5720 5.5805 5.5994 5.6281 5.6487 5.6703 5.7754 5.8268 5.8684 5.9089 5.9368 5.9723 5.9854 6.0516 6.0852 6.1349 6.1752 6.1849 6.2236 6.2391 6.2668 6.2709 6.5977 6.6310 6.6716 6.6717 6.6835 6.6975 6.7352 6.7652 7.0169 7.0635 7.0748 7.0916 7.1840 7.2098 7.3351 7.3567 8.9717 8.9724 9.1772 9.1838 10.0520 10.0596 10.1260 10.1313 10.2661 10.2697 10.3470 10.3593 10.5872 10.5924 10.5995 10.6001 11.8319 11.8359 12.2315 12.2334 12.3916 12.3918 12.7067 12.7117 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 0.3199-0.0000 ( 9970 PWs) bands (ev): -8.2591 -8.2591 -8.0592 -8.0589 -6.3792 -6.3787 -6.1740 -6.1726 -6.1396 -6.1394 -6.0328 -6.0302 -5.9205 -5.9205 -5.9169 -5.9165 -2.4747 -2.4743 -2.1643 -2.1629 0.8844 0.8864 1.0026 1.0039 1.0419 1.0436 1.2478 1.2491 1.2557 1.2584 1.3303 1.3346 2.5151 2.5206 2.5428 2.5511 2.6518 2.6555 2.6672 2.6685 2.8655 2.8755 3.0425 3.0489 3.4849 3.4887 3.4970 3.5028 3.5704 3.5834 3.6131 3.6146 3.6609 3.6633 3.6998 3.7134 3.7279 3.7286 3.7537 3.7539 3.8421 3.8553 3.9073 3.9122 4.9833 5.0138 5.0994 5.1006 5.2773 5.2808 5.3349 5.3365 5.3484 5.3562 5.3939 5.4073 5.4166 5.4269 5.4623 5.4718 5.4868 5.4986 5.5127 5.5312 5.5437 5.5619 5.5890 5.6035 5.6416 5.6528 5.6781 5.6981 5.7669 5.7745 5.8109 5.8205 5.9495 5.9665 6.0495 6.0579 6.1109 6.1274 6.2005 6.2484 6.2771 6.3024 6.4978 6.5085 6.5466 6.5626 6.6825 6.6842 6.7104 6.7309 6.7923 6.8029 7.0550 7.0775 7.1295 7.1456 7.2268 7.2379 7.4314 7.4381 8.6714 8.6743 8.8335 8.8352 9.6340 9.6369 9.9959 10.0002 10.1277 10.1311 10.2521 10.2536 10.3016 10.3031 10.4018 10.4078 11.7974 11.8005 12.1203 12.1221 12.2210 12.2212 12.3179 12.3186 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 0.3199 0.2774 ( 9971 PWs) bands (ev): -8.1937 -8.1936 -8.0903 -8.0901 -6.3610 -6.3606 -6.2648 -6.2641 -6.1589 -6.1560 -6.0246 -6.0217 -5.9661 -5.9629 -5.9128 -5.9097 -2.3067 -2.3057 -2.1555 -2.1537 0.9337 0.9352 1.0347 1.0375 1.1248 1.1272 1.2437 1.2488 1.3939 1.3963 1.4593 1.4634 2.3151 2.3200 2.4540 2.4576 2.6082 2.6187 2.6633 2.6700 2.8867 2.8919 3.0092 3.0163 3.3415 3.3471 3.4511 3.4566 3.5019 3.5062 3.5781 3.5907 3.6106 3.6238 3.6374 3.6431 3.7305 3.7368 3.7643 3.7745 3.8135 3.8236 3.8559 3.8673 5.0776 5.0960 5.1351 5.1487 5.2320 5.2412 5.2795 5.2988 5.3317 5.3376 5.3556 5.3707 5.3891 5.4215 5.4402 5.4587 5.4708 5.4939 5.5131 5.5254 5.5437 5.5482 5.5695 5.5905 5.6510 5.6880 5.7559 5.7855 5.8148 5.8238 5.8439 5.8672 5.9460 5.9796 6.0197 6.0284 6.1137 6.1560 6.1909 6.2095 6.2808 6.3056 6.3856 6.3934 6.4545 6.4765 6.5027 6.5495 6.6224 6.6351 6.7253 6.7628 7.0007 7.0265 7.1123 7.1563 7.1808 7.2224 7.2464 7.2819 8.8897 8.8936 9.1346 9.1399 9.9228 9.9231 9.9883 9.9986 10.1740 10.1814 10.3164 10.3253 10.4954 10.4978 10.5973 10.6000 12.0896 12.0932 12.2179 12.2296 12.3387 12.3476 12.6257 12.6322 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 ( 9968 PWs) bands (ev): -8.1675 -8.1675 -8.1675 -8.1675 -6.2096 -6.2096 -6.2096 -6.2096 -6.0322 -6.0322 -6.0322 -6.0322 -6.0200 -6.0200 -6.0200 -6.0200 -2.3721 -2.3721 -2.3721 -2.3721 0.8429 0.8429 0.8429 0.8429 1.2619 1.2619 1.2619 1.2619 1.4367 1.4367 1.4367 1.4367 2.3828 2.3828 2.3828 2.3828 2.5062 2.5062 2.5062 2.5062 2.9468 2.9468 2.9468 2.9468 3.4568 3.4568 3.4568 3.4568 3.6396 3.6396 3.6396 3.6396 3.7506 3.7506 3.7506 3.7506 3.7605 3.7605 3.7605 3.7605 3.9268 3.9268 3.9268 3.9268 4.9939 4.9939 4.9939 4.9939 5.2927 5.2927 5.2927 5.2927 5.3913 5.3913 5.3913 5.3913 5.4681 5.4681 5.4681 5.4681 5.5316 5.5316 5.5316 5.5316 5.5965 5.5965 5.5965 5.5965 5.6972 5.6972 5.6972 5.6972 5.9022 5.9022 5.9022 5.9022 6.0198 6.0198 6.0198 6.0198 6.1589 6.1589 6.1589 6.1589 6.3156 6.3156 6.3156 6.3156 6.6449 6.6449 6.6449 6.6449 6.7533 6.7533 6.7533 6.7533 7.3124 7.3124 7.3124 7.3124 7.3647 7.3647 7.3647 7.3647 8.5918 8.5918 8.5918 8.5918 9.8119 9.8119 9.8119 9.8119 10.1578 10.1578 10.1578 10.1578 10.5973 10.5973 10.5973 10.5973 12.1554 12.1555 12.1556 12.1557 12.2789 12.2791 12.2795 12.2797 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 0.2774 ( 9952 PWs) bands (ev): -8.1418 -8.1418 -8.1416 -8.1416 -6.3644 -6.3644 -6.3635 -6.3635 -6.0118 -6.0118 -6.0087 -6.0087 -5.9457 -5.9457 -5.9414 -5.9414 -2.3101 -2.3101 -2.3090 -2.3090 0.9031 0.9031 0.9058 0.9058 1.2846 1.2846 1.2925 1.2925 1.5676 1.5676 1.5694 1.5694 2.2720 2.2720 2.2766 2.2766 2.5144 2.5144 2.5252 2.5252 2.8656 2.8656 2.8794 2.8794 3.4063 3.4063 3.4129 3.4129 3.6017 3.6017 3.6136 3.6136 3.6453 3.6453 3.6647 3.6647 3.7416 3.7416 3.7460 3.7460 3.9254 3.9254 3.9418 3.9418 5.0173 5.0173 5.0349 5.0349 5.2700 5.2700 5.3247 5.3247 5.3899 5.3899 5.3954 5.3954 5.4582 5.4582 5.4829 5.4829 5.5043 5.5043 5.5560 5.5560 5.5797 5.5797 5.5931 5.5931 5.6924 5.6924 5.7668 5.7668 5.8423 5.8423 5.9177 5.9177 5.9820 5.9820 6.0094 6.0094 6.2004 6.2004 6.2231 6.2231 6.3099 6.3099 6.3464 6.3464 6.5434 6.5434 6.5522 6.5522 6.7724 6.7724 6.8102 6.8102 6.8638 6.8638 6.8932 6.8932 7.1482 7.1482 7.1917 7.1917 9.0338 9.0338 9.0398 9.0398 9.9533 9.9533 9.9589 9.9589 10.3968 10.3968 10.4014 10.4014 10.7468 10.7468 10.7569 10.7569 12.1454 12.1454 12.1521 12.1521 12.3531 12.3531 12.3613 12.3613 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 0.3199 0.0000 ( 9936 PWs) bands (ev): -8.1083 -8.1083 -8.1081 -8.1081 -6.3286 -6.3286 -6.3285 -6.3285 -6.0455 -6.0455 -6.0451 -6.0451 -6.0248 -6.0248 -6.0248 -6.0248 -2.2696 -2.2696 -2.2692 -2.2692 0.9719 0.9719 0.9725 0.9725 0.9931 0.9931 0.9944 0.9944 1.5404 1.5404 1.5441 1.5441 2.4499 2.4499 2.4567 2.4567 2.6400 2.6400 2.6452 2.6452 2.9019 2.9019 2.9074 2.9074 3.5614 3.5614 3.5640 3.5640 3.5940 3.5940 3.5946 3.5946 3.7372 3.7372 3.7405 3.7405 3.7578 3.7578 3.7730 3.7730 3.8879 3.8879 3.8903 3.8903 4.9391 4.9391 4.9610 4.9610 5.3408 5.3408 5.3475 5.3475 5.4086 5.4086 5.4171 5.4171 5.4569 5.4569 5.4708 5.4708 5.5147 5.5147 5.5374 5.5374 5.5998 5.5998 5.6366 5.6366 5.6767 5.6767 5.6852 5.6852 5.9071 5.9071 5.9094 5.9094 5.9982 5.9982 6.0136 6.0136 6.1238 6.1238 6.1620 6.1620 6.5244 6.5244 6.5460 6.5460 6.5814 6.5814 6.6027 6.6027 6.8234 6.8234 6.8273 6.8273 6.8871 6.8871 6.9205 6.9205 7.1153 7.1153 7.1369 7.1369 8.7366 8.7366 8.7381 8.7381 9.8014 9.8014 9.8016 9.8016 10.1468 10.1468 10.1477 10.1477 10.3390 10.3390 10.3398 10.3398 12.0785 12.0785 12.0807 12.0807 12.3157 12.3157 12.3161 12.3161 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 0.3199 0.2774 ( 9960 PWs) bands (ev): -8.0875 -8.0875 -8.0872 -8.0872 -6.2926 -6.2926 -6.2916 -6.2916 -6.1535 -6.1535 -6.1524 -6.1524 -6.0249 -6.0249 -6.0223 -6.0223 -2.1670 -2.1670 -2.1654 -2.1654 0.9251 0.9251 0.9267 0.9267 1.2348 1.2348 1.2421 1.2421 1.6232 1.6232 1.6260 1.6260 2.2436 2.2436 2.2526 2.2526 2.5316 2.5316 2.5409 2.5409 2.8964 2.8964 2.9045 2.9045 3.4688 3.4688 3.4795 3.4795 3.5675 3.5675 3.5766 3.5766 3.6648 3.6648 3.6758 3.6758 3.7718 3.7718 3.7822 3.7822 3.8961 3.8961 3.9145 3.9145 4.9894 4.9894 5.0049 5.0049 5.2636 5.2636 5.3215 5.3215 5.3727 5.3727 5.3901 5.3901 5.4359 5.4359 5.4683 5.4683 5.5113 5.5113 5.5299 5.5299 5.5775 5.5775 5.6028 5.6028 5.7020 5.7020 5.7710 5.7710 5.9060 5.9060 5.9532 5.9532 6.0712 6.0712 6.1208 6.1208 6.1679 6.1679 6.2035 6.2035 6.3568 6.3568 6.3982 6.3982 6.5252 6.5252 6.5606 6.5606 6.6633 6.6633 6.6966 6.6966 6.8454 6.8454 6.8677 6.8677 6.9517 6.9517 6.9977 6.9977 9.0331 9.0331 9.0393 9.0393 9.9584 9.9584 9.9657 9.9657 10.3520 10.3520 10.3564 10.3564 10.5449 10.5449 10.5525 10.5525 12.1019 12.1019 12.1096 12.1096 12.3924 12.3924 12.3997 12.3997 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 8.0299 ev ! total energy = -932.28653407 Ry Harris-Foulkes estimate = -932.28653407 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -343.94838495 Ry hartree contribution = 291.78903232 Ry xc contribution = -317.68697715 Ry ewald contribution = -562.44020428 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Cu3PS4.save init_run : 8.78s CPU 4.91s WALL ( 1 calls) electrons : 188.42s CPU 128.08s WALL ( 1 calls) Called by init_run: wfcinit : 7.10s CPU 3.96s WALL ( 1 calls) potinit : 0.18s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 145.88s CPU 105.46s WALL ( 12 calls) sum_band : 34.69s CPU 18.25s WALL ( 12 calls) v_of_rho : 0.15s CPU 0.08s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.14s CPU 0.07s WALL ( 12 calls) newd : 7.97s CPU 4.34s WALL ( 12 calls) mix_rho : 0.18s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.19s WALL ( 300 calls) cegterg : 138.88s CPU 101.84s WALL ( 144 calls) Called by sum_band: sum_band:bec : 9.33s CPU 4.71s WALL ( 144 calls) addusdens : 1.73s CPU 1.01s WALL ( 12 calls) Called by *egterg: h_psi : 91.30s CPU 60.08s WALL ( 617 calls) s_psi : 17.07s CPU 12.10s WALL ( 617 calls) g_psi : 0.07s CPU 0.06s WALL ( 461 calls) cdiaghg : 24.72s CPU 23.26s WALL ( 593 calls) cegterg:over : 3.92s CPU 3.95s WALL ( 461 calls) cegterg:upda : 3.20s CPU 2.48s WALL ( 461 calls) cegterg:last : 0.96s CPU 0.93s WALL ( 144 calls) cdiaghg:chol : 1.22s CPU 1.12s WALL ( 593 calls) cdiaghg:inve : 0.84s CPU 0.85s WALL ( 593 calls) cdiaghg:para : 1.65s CPU 1.77s WALL ( 1186 calls) Called by h_psi: h_psi:vloc : 65.16s CPU 42.41s WALL ( 617 calls) h_psi:vnl : 25.96s CPU 17.57s WALL ( 617 calls) add_vuspsi : 15.14s CPU 10.08s WALL ( 617 calls) General routines calbec : 16.83s CPU 10.57s WALL ( 761 calls) fft : 0.73s CPU 0.38s WALL ( 366 calls) ffts : 0.09s CPU 0.05s WALL ( 96 calls) fftw : 79.66s CPU 49.85s WALL ( 276320 calls) interpolate : 0.17s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 49.61s CPU 32.62s WALL ( 276782 calls) PWSCF : 3m24.00s CPU 2m22.56s WALL This run was terminated on: 4:44:50 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=