Program PWSCF v.5.4.0 starts on 3Aug2017 at 18: 7:11 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 44 12 1894 1894 276 Max 45 45 13 1897 1897 281 Sum 1599 1599 445 68239 68239 9977 bravais-lattice index = 14 lattice parameter (alat) = 8.1825 a.u. unit-cell volume = 1617.1235 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 184.0000 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)= 8.182514 celldm(2)= 1.628176 celldm(3)= 1.812933 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 1.628176 0.000000 ) a(3) = ( 0.000000 0.000000 1.812933 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.614184 -0.000000 ) b(3) = ( 0.000000 0.000000 0.551592 ) PseudoPot. # 1 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. # 2 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 Se 6.00 78.96000 Se( 1.00) Ag 11.00 107.86820 Ag( 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 [0,0,1] 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 ) isym = 3 180 deg rotation - cart. axis [0,1,0] 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' 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 [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] 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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1838641), wk = 0.0444444 k( 3) = ( 0.0000000 0.2047281 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2047281 0.1838641), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1838641), wk = 0.0888889 k( 7) = ( 0.2000000 0.2047281 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2047281 0.1838641), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1838641), wk = 0.0888889 k( 11) = ( 0.4000000 0.2047281 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2047281 0.1838641), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 68239 G-vectors FFT dimensions: ( 36, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.99 Mb ( 484, 134) NL pseudopotentials 1.21 Mb ( 242, 328) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1896) G-vector shells 0.01 Mb ( 970) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.96 Mb ( 484, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.34 Mb ( 328, 2, 134) Arrays for rho mixing 0.53 Mb ( 4320, 8) Initial potential from superposition of free atoms starting charge 111.99652, renormalised to 112.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.22E-05, avg # of iterations = 5.6 total cpu time spent up to now is 24.8 secs total energy = -757.46975738 Ry Harris-Foulkes estimate = -757.49584304 Ry estimated scf accuracy < 0.05547941 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-05, avg # of iterations = 3.8 total cpu time spent up to now is 34.2 secs total energy = -757.45731848 Ry Harris-Foulkes estimate = -757.51011963 Ry estimated scf accuracy < 0.12251959 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-05, avg # of iterations = 3.4 total cpu time spent up to now is 42.8 secs total energy = -757.48430215 Ry Harris-Foulkes estimate = -757.49032519 Ry estimated scf accuracy < 0.01706302 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 2.0 total cpu time spent up to now is 49.2 secs total energy = -757.48685609 Ry Harris-Foulkes estimate = -757.48758991 Ry estimated scf accuracy < 0.00141566 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 3.8 total cpu time spent up to now is 58.1 secs total energy = -757.48709690 Ry Harris-Foulkes estimate = -757.48756287 Ry estimated scf accuracy < 0.00128927 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 2.1 total cpu time spent up to now is 64.1 secs total energy = -757.48731842 Ry Harris-Foulkes estimate = -757.48734710 Ry estimated scf accuracy < 0.00007050 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-08, avg # of iterations = 2.5 total cpu time spent up to now is 71.6 secs total energy = -757.48733490 Ry Harris-Foulkes estimate = -757.48733579 Ry estimated scf accuracy < 0.00000242 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-09, avg # of iterations = 2.3 total cpu time spent up to now is 79.2 secs total energy = -757.48733552 Ry Harris-Foulkes estimate = -757.48733568 Ry estimated scf accuracy < 0.00000037 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-10, avg # of iterations = 2.1 total cpu time spent up to now is 86.5 secs total energy = -757.48733562 Ry Harris-Foulkes estimate = -757.48733563 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-11, avg # of iterations = 2.1 total cpu time spent up to now is 93.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8497 PWs) bands (ev): -4.1786 -4.1786 -3.6740 -3.6740 -3.4501 -3.4501 -3.1006 -3.1006 3.0639 3.0639 3.1442 3.1442 3.5145 3.5145 3.5470 3.5470 3.6792 3.6792 3.7378 3.7378 3.8070 3.8070 3.9861 3.9861 4.0990 4.0990 4.2182 4.2182 4.2479 4.2479 4.2654 4.2654 4.2857 4.2857 4.3952 4.3952 4.4994 4.4994 4.5280 4.5280 4.5838 4.5838 4.6151 4.6151 4.6658 4.6658 4.7542 4.7542 4.9653 4.9653 5.0401 5.0401 5.1635 5.1635 5.3212 5.3212 5.3514 5.3514 5.4727 5.4727 5.5269 5.5269 5.5407 5.5407 5.6443 5.6443 5.9496 5.9496 5.9723 5.9723 6.0929 6.0929 6.1079 6.1079 6.2048 6.2048 6.2862 6.2862 6.3171 6.3171 6.4395 6.4395 6.5136 6.5136 6.6250 6.6250 6.6951 6.6951 6.8208 6.8208 6.8518 6.8518 6.8982 6.8982 7.7070 7.7070 7.9534 7.9534 8.0260 8.0260 8.1423 8.1423 8.7783 8.7783 8.8189 8.8189 8.8670 8.8670 9.3798 9.3798 9.7667 9.7667 10.3215 10.3215 10.5305 10.5305 10.7335 10.7335 11.3670 11.3670 12.5582 12.5582 13.1130 13.1130 13.4507 13.4507 13.5192 13.5192 13.7086 13.7086 14.8528 14.8528 15.1964 15.1964 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 0.8237 0.8237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1839 ( 8518 PWs) bands (ev): -4.1081 -4.1081 -3.7629 -3.7629 -3.4121 -3.4121 -3.1459 -3.1459 3.1650 3.1686 3.2217 3.2245 3.4459 3.4639 3.5796 3.5913 3.6055 3.6088 3.8103 3.8129 3.9450 3.9504 3.9904 4.0205 4.1083 4.1115 4.1418 4.1497 4.2657 4.2662 4.3227 4.3298 4.3461 4.3799 4.3966 4.4174 4.4554 4.4832 4.4861 4.5019 4.5375 4.5418 4.5906 4.6049 4.7236 4.7692 4.8351 4.8418 4.9807 5.0246 5.0813 5.1073 5.1249 5.2093 5.2614 5.2720 5.3325 5.3427 5.3835 5.3934 5.3958 5.4525 5.4957 5.5259 5.5506 5.5548 5.6720 5.6741 5.9688 5.9853 6.0689 6.0932 6.1291 6.1527 6.2150 6.2246 6.2450 6.2672 6.3938 6.3996 6.4357 6.4419 6.5099 6.5106 6.6444 6.6569 6.7969 6.7988 6.8207 6.8235 6.9038 6.9046 7.0113 7.0150 7.2573 7.2684 7.4905 7.4908 7.7823 7.7862 8.1831 8.1886 8.3534 8.3546 9.2044 9.2130 9.2452 9.2459 9.4859 9.5031 9.8306 9.8352 10.1862 10.2040 10.2473 10.2652 11.4560 11.4609 11.6810 11.6813 12.3402 12.3421 13.1425 13.1464 13.7854 13.8027 13.9973 14.0352 14.2636 14.2881 14.6632 14.6996 14.8938 15.0736 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 0.0408 0.0295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2047-0.0000 ( 8519 PWs) bands (ev): -4.0957 -4.0957 -3.5937 -3.5937 -3.5509 -3.5508 -3.1983 -3.1983 3.0358 3.0366 3.2524 3.2563 3.3918 3.3985 3.4790 3.4910 3.5389 3.5552 3.5967 3.5976 3.7071 3.7114 4.0441 4.0651 4.0748 4.1220 4.1926 4.1942 4.2955 4.3102 4.3559 4.3837 4.4172 4.4284 4.4423 4.4526 4.5139 4.5593 4.6201 4.6206 4.6280 4.6514 4.6831 4.7236 4.7337 4.7442 4.7902 4.8158 4.8716 4.9295 5.0169 5.0218 5.1064 5.1118 5.1856 5.1866 5.4463 5.4863 5.5956 5.6000 5.6587 5.6862 5.7410 5.7550 5.8622 5.8809 5.9192 5.9341 5.9593 5.9700 6.0024 6.0129 6.0783 6.0783 6.1240 6.1529 6.2455 6.2525 6.2834 6.3032 6.3818 6.4118 6.4326 6.4518 6.4941 6.5069 6.5604 6.5920 6.6505 6.6551 6.8890 6.8943 7.1975 7.2035 7.2952 7.2959 7.6999 7.7030 7.7788 7.7816 8.2804 8.2955 8.8661 8.8716 8.9423 8.9478 9.0549 9.0792 9.2954 9.3163 9.3408 9.3413 10.1126 10.1236 11.0750 11.0773 11.4151 11.4253 11.9549 11.9582 12.5457 12.5482 12.6983 12.7019 13.0534 13.0717 13.7654 13.7662 13.9450 14.0146 14.0326 14.0816 14.5831 14.5848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2047 0.1839 ( 8528 PWs) bands (ev): -4.0282 -4.0282 -3.6788 -3.6788 -3.5105 -3.5104 -3.2466 -3.2466 3.1267 3.1281 3.2959 3.3053 3.3520 3.3689 3.5362 3.5484 3.5637 3.6137 3.6952 3.7433 3.8308 3.8502 3.9416 3.9434 4.0686 4.0844 4.2612 4.2692 4.2992 4.3058 4.3083 4.3327 4.4049 4.4293 4.4402 4.4619 4.4632 4.4918 4.5173 4.5301 4.6763 4.6975 4.7206 4.7523 4.8003 4.8204 4.8351 4.8662 4.9223 4.9775 5.0186 5.0328 5.1703 5.1981 5.2462 5.2716 5.3308 5.3558 5.4163 5.4591 5.5148 5.5434 5.7012 5.7127 5.7961 5.8019 5.8435 5.8573 5.9126 5.9346 5.9428 5.9912 6.0193 6.0366 6.1150 6.1574 6.2117 6.2475 6.2598 6.2702 6.3394 6.3551 6.4313 6.4429 6.5095 6.5322 6.5799 6.6047 6.6619 6.6694 6.8476 6.8605 7.0224 7.0316 7.2669 7.2796 7.9273 7.9552 8.0339 8.0681 8.1471 8.1567 8.6422 8.6485 8.7373 8.7574 8.8835 8.8902 9.1477 9.1655 9.7985 9.8233 10.2619 10.2788 11.1481 11.1569 11.5245 11.5358 11.8412 11.8502 12.4128 12.4293 12.9835 12.9916 13.3634 13.3757 13.6136 13.6273 14.2191 14.2349 14.6480 14.7231 15.1022 15.1786 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 0.3113 0.0681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 8522 PWs) bands (ev): -4.0300 -4.0299 -3.5861 -3.5853 -3.4251 -3.4243 -3.1222 -3.1221 3.3783 3.3896 3.4016 3.4121 3.4366 3.4448 3.5754 3.5949 3.6728 3.6869 3.8064 3.8106 3.9213 3.9255 3.9406 3.9450 4.0838 4.0865 4.1075 4.1091 4.2017 4.2106 4.3397 4.3618 4.3733 4.3984 4.4247 4.4403 4.5300 4.5367 4.5517 4.5561 4.5847 4.6162 4.6683 4.7065 4.7499 4.7561 4.7871 4.7960 4.8820 4.8835 4.9867 4.9995 5.0888 5.1020 5.1046 5.1129 5.2004 5.2058 5.3061 5.3130 5.4567 5.4729 5.5891 5.5925 5.6924 5.6966 5.8723 5.8805 5.8991 5.9117 5.9461 5.9570 6.0723 6.1020 6.1328 6.1498 6.1997 6.2033 6.2265 6.2519 6.3051 6.3150 6.4718 6.4814 6.5188 6.5333 6.5985 6.6384 6.6705 6.6768 6.7378 6.7797 6.9060 6.9248 7.5249 7.5334 7.7457 7.7623 7.8697 7.8743 7.9361 7.9391 8.4723 8.4728 8.8786 8.8798 8.9186 8.9313 8.9723 8.9737 9.4901 9.5352 9.6951 9.7538 11.0261 11.0433 11.1098 11.1179 11.9962 12.0282 12.1526 12.1550 12.2261 12.2543 13.8067 13.8179 14.3786 14.3794 14.5722 14.5794 14.8821 14.8834 15.4773 15.4783 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 0.9989 0.9236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1839 ( 8520 PWs) bands (ev): -3.9687 -3.9685 -3.6600 -3.6595 -3.3939 -3.3934 -3.1593 -3.1592 3.3960 3.4142 3.4464 3.4592 3.4820 3.4881 3.5903 3.6085 3.6609 3.6933 3.8329 3.8348 3.8823 3.8959 3.9665 3.9905 4.0491 4.0672 4.1407 4.1589 4.1883 4.1998 4.3253 4.3381 4.4211 4.4432 4.4765 4.5011 4.5190 4.5379 4.5787 4.5837 4.6112 4.6427 4.6617 4.6787 4.7370 4.7777 4.8092 4.8283 4.8719 4.9439 4.9915 5.0294 5.0367 5.0642 5.1159 5.1286 5.2207 5.2613 5.2723 5.2794 5.4598 5.4746 5.5583 5.5678 5.6464 5.6561 5.7402 5.7459 5.8585 5.9045 5.9690 6.0313 6.0645 6.0822 6.1094 6.1680 6.2409 6.2743 6.3090 6.3181 6.3414 6.3603 6.4297 6.4559 6.5136 6.5566 6.6488 6.6614 6.7870 6.8157 6.8941 6.8976 6.9342 6.9551 7.2437 7.2533 7.3324 7.3625 7.4307 7.4583 8.0150 8.0345 8.2736 8.2878 8.6221 8.6249 8.6804 8.6871 8.9198 8.9294 9.1483 9.1537 10.6032 10.6172 11.4725 11.4969 11.9013 11.9369 11.9662 12.0067 12.5990 12.6354 12.9818 12.9955 13.7121 13.7603 13.8376 13.8848 14.3274 14.3592 14.7091 14.7515 15.1445 15.1723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2047-0.0000 ( 8506 PWs) bands (ev): -3.9645 -3.9643 -3.5352 -3.5333 -3.4887 -3.4868 -3.1884 -3.1882 3.1061 3.1086 3.1781 3.1807 3.2975 3.3024 3.5864 3.5987 3.6828 3.6870 3.7989 3.8154 3.8586 3.8791 3.9584 3.9701 4.1416 4.1475 4.2064 4.2110 4.3518 4.3558 4.3915 4.4149 4.4643 4.4712 4.5050 4.5248 4.5468 4.5561 4.5694 4.5946 4.6501 4.6678 4.6891 4.7068 4.7333 4.7474 4.8170 4.8308 4.8830 4.9094 4.9568 4.9987 5.0715 5.0882 5.2158 5.2369 5.3088 5.3247 5.4270 5.4440 5.5681 5.6012 5.6610 5.7200 5.7412 5.7663 5.7814 5.8077 5.8347 5.8433 5.9748 6.0212 6.0525 6.0587 6.1163 6.1286 6.2697 6.2880 6.3722 6.3902 6.4123 6.4391 6.4828 6.5038 6.5367 6.5567 6.6171 6.6371 6.6535 6.6950 6.9015 6.9053 7.0115 7.0491 7.1552 7.1934 7.2868 7.2975 7.6008 7.6098 7.6110 7.6225 8.3609 8.4092 8.5635 8.5708 8.6682 8.7270 9.4647 9.4836 9.6373 9.6460 10.1089 10.1214 10.7330 10.7392 11.6962 11.7059 12.1482 12.1773 12.4543 12.4706 12.6456 12.6871 13.4183 13.4209 13.9623 13.9800 14.4661 14.4763 14.7207 14.7355 15.0877 15.1368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2047 0.1839 ( 8510 PWs) bands (ev): -3.9064 -3.9062 -3.5982 -3.5974 -3.4618 -3.4611 -3.2277 -3.2275 3.1608 3.1679 3.2008 3.2104 3.3209 3.3232 3.4990 3.5026 3.7680 3.7879 3.8457 3.8601 3.9309 3.9447 3.9773 3.9985 4.1594 4.1753 4.2563 4.2698 4.3143 4.3331 4.3594 4.3722 4.4246 4.4634 4.4760 4.4854 4.5249 4.5372 4.5641 4.5717 4.6289 4.6599 4.7063 4.7492 4.7986 4.8122 4.8642 4.8832 4.9151 4.9558 4.9972 5.0445 5.0697 5.0989 5.2143 5.2564 5.2834 5.3210 5.3729 5.4221 5.4618 5.4812 5.5039 5.5379 5.6298 5.6449 5.8408 5.8471 5.9123 5.9680 5.9998 6.0239 6.0832 6.0943 6.1530 6.1830 6.2122 6.2367 6.2670 6.3114 6.3894 6.4362 6.4541 6.4981 6.5257 6.5575 6.6121 6.6395 6.6874 6.6991 6.8064 6.8145 6.9139 6.9395 7.2338 7.2504 7.3915 7.3991 7.5890 7.5960 7.9282 7.9495 8.0724 8.0991 8.2839 8.2931 8.5568 8.5742 8.8971 8.9175 9.2615 9.2690 10.9061 10.9208 11.4614 11.4717 11.8910 11.9006 12.3874 12.4159 12.7259 12.7319 13.1017 13.1166 13.6133 13.6305 13.7863 13.8039 14.2858 14.3040 14.5583 14.5773 14.8492 14.8811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 8512 PWs) bands (ev): -3.7043 -3.7039 -3.4858 -3.4841 -3.3566 -3.3549 -3.2022 -3.2018 3.0607 3.0637 3.2495 3.2671 3.5781 3.5988 3.8043 3.8116 3.9171 3.9236 3.9628 3.9727 4.0550 4.0578 4.1187 4.1260 4.2139 4.2206 4.2778 4.2801 4.2942 4.3012 4.4027 4.4159 4.5069 4.5222 4.5581 4.5601 4.5753 4.6013 4.6390 4.6427 4.6524 4.6761 4.7109 4.7373 4.7412 4.7590 4.7683 4.8285 4.9303 4.9999 5.0132 5.0396 5.0505 5.0788 5.1008 5.1151 5.2114 5.2745 5.3518 5.3709 5.4502 5.4636 5.5403 5.5408 5.6546 5.6907 5.7189 5.7364 5.7845 5.8465 5.8494 5.8586 5.8593 5.8824 6.0056 6.0088 6.0581 6.0828 6.1318 6.1689 6.2369 6.2592 6.2913 6.2937 6.4182 6.4352 6.4620 6.5092 6.6416 6.6462 6.6813 6.6851 6.7536 6.7551 6.8583 6.8843 7.0078 7.0303 7.1772 7.1854 7.2469 7.2610 7.8608 7.8622 8.1949 8.1962 8.3263 8.3273 9.3659 9.3768 9.6998 9.7076 10.1044 10.1111 10.2878 10.3027 12.0350 12.0389 12.2073 12.2188 13.0207 13.0319 13.6387 13.6469 13.8173 13.8284 13.8696 13.8863 14.2705 14.2792 14.8085 14.8200 15.2023 15.2029 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 0.9984 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1839 ( 8541 PWs) bands (ev): -3.6660 -3.6654 -3.4850 -3.4826 -3.3775 -3.3750 -3.2302 -3.2296 3.1633 3.1687 3.3036 3.3291 3.5218 3.5411 3.6855 3.6920 3.8855 3.8877 3.9530 3.9751 3.9869 4.0281 4.1047 4.1240 4.2027 4.2077 4.3067 4.3273 4.3729 4.4098 4.4573 4.4905 4.5272 4.5404 4.5740 4.5870 4.6015 4.6173 4.6251 4.6581 4.6820 4.6960 4.7167 4.7354 4.7612 4.7695 4.7911 4.8225 4.9089 4.9423 4.9631 4.9840 4.9990 5.0301 5.0935 5.1487 5.1865 5.2211 5.2954 5.3251 5.3913 5.4292 5.5468 5.5945 5.6653 5.6729 5.7037 5.7553 5.8054 5.8204 5.8807 5.8997 5.9458 5.9829 6.0479 6.0540 6.0869 6.1097 6.1278 6.1672 6.2160 6.2284 6.2468 6.2833 6.3261 6.3523 6.4176 6.4350 6.5736 6.5938 6.7770 6.7990 6.9272 6.9908 7.0447 7.0586 7.0908 7.1135 7.2542 7.2823 7.3653 7.4001 7.5869 7.6065 7.9483 7.9594 8.2013 8.2070 8.4847 8.4932 8.9925 8.9985 10.8976 10.9016 11.2003 11.2054 12.3969 12.4012 12.7539 12.7815 13.0828 13.1151 13.5310 13.5988 13.6435 13.6828 13.8843 13.9375 14.2340 14.2801 14.4592 14.4729 14.9162 14.9464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2047-0.0000 ( 8514 PWs) bands (ev): -3.6778 -3.6773 -3.4947 -3.4935 -3.3431 -3.3419 -3.2167 -3.2163 2.9275 2.9296 3.1055 3.1082 3.3830 3.3894 3.7992 3.8156 3.9097 3.9130 3.9811 4.0245 4.0676 4.0748 4.1249 4.1544 4.1701 4.1923 4.3075 4.3188 4.3489 4.3819 4.4328 4.4500 4.4821 4.5100 4.5606 4.5774 4.5898 4.6162 4.6341 4.6479 4.6603 4.6733 4.7080 4.7367 4.7468 4.7715 4.8162 4.8730 4.8965 4.9238 4.9300 4.9672 5.0207 5.0676 5.0784 5.0949 5.1569 5.1850 5.2902 5.3327 5.3914 5.4052 5.5614 5.6086 5.6418 5.6755 5.7146 5.7248 5.8440 5.8699 5.9353 5.9422 5.9767 5.9811 6.0485 6.0649 6.1578 6.1855 6.2397 6.2482 6.3052 6.3127 6.3660 6.4019 6.4498 6.4794 6.5201 6.5310 6.6323 6.6425 6.6836 6.7139 6.7758 6.8140 6.9021 6.9451 7.0268 7.0515 7.2625 7.2843 7.3520 7.3659 7.9836 7.9941 8.2533 8.2640 8.9997 9.0169 9.2291 9.2443 9.6734 9.6944 9.7525 9.7700 10.4384 10.4467 11.0175 11.0263 11.7151 11.7236 13.0927 13.0983 13.3671 13.4071 13.8069 13.8429 14.0337 14.0461 14.0885 14.1213 14.7455 14.7613 15.4012 15.4530 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 0.9998 0.9989 0.9300 0.7859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2047 0.1839 ( 8525 PWs) bands (ev): -3.6423 -3.6416 -3.4851 -3.4831 -3.3702 -3.3682 -3.2442 -3.2435 3.0224 3.0251 3.2136 3.2199 3.3305 3.3424 3.8011 3.8206 3.8836 3.9007 3.9668 3.9748 4.0343 4.0498 4.1046 4.1175 4.1612 4.1812 4.2625 4.2738 4.3141 4.3432 4.3658 4.3874 4.4679 4.5007 4.5131 4.5485 4.5598 4.5901 4.6282 4.6367 4.6521 4.6707 4.7113 4.7303 4.7791 4.8163 4.8350 4.8851 4.9192 4.9503 4.9938 5.0179 5.0329 5.0725 5.1372 5.1609 5.1981 5.2626 5.3007 5.3306 5.4219 5.4394 5.5540 5.5761 5.6055 5.6268 5.7649 5.7760 5.8218 5.8521 5.9279 5.9435 5.9636 6.0166 6.0302 6.0595 6.1176 6.1286 6.2000 6.2370 6.2814 6.3052 6.3108 6.3391 6.3548 6.3955 6.4477 6.4900 6.5076 6.5595 6.7151 6.7351 6.9625 6.9673 7.0146 7.0334 7.1648 7.1774 7.4211 7.4351 7.5808 7.5943 7.9870 8.0145 8.1819 8.2066 8.4982 8.5056 8.7482 8.7661 8.9495 8.9636 10.3803 10.3837 11.1159 11.1250 11.6646 11.6804 12.3497 12.3688 12.5694 12.5868 12.9554 12.9765 13.0520 13.0761 13.2147 13.2410 14.7383 14.7567 14.9434 14.9683 15.5794 15.5897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.7877 ev ! total energy = -757.48733563 Ry Harris-Foulkes estimate = -757.48733563 Ry estimated scf accuracy < 7.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -146.34497590 Ry hartree contribution = 176.09192884 Ry xc contribution = -204.92280180 Ry ewald contribution = -582.31129190 Ry smearing contrib. (-TS) = -0.00019486 Ry convergence has been achieved in 10 iterations Writing output data file Ag2Se.save init_run : 6.66s CPU 3.51s WALL ( 1 calls) electrons : 139.09s CPU 88.70s WALL ( 1 calls) Called by init_run: wfcinit : 5.68s CPU 2.98s WALL ( 1 calls) potinit : 0.12s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 112.60s CPU 74.75s WALL ( 11 calls) sum_band : 22.17s CPU 11.62s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.07s CPU 0.04s WALL ( 11 calls) newd : 4.48s CPU 2.37s WALL ( 11 calls) mix_rho : 0.08s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.20s WALL ( 276 calls) cegterg : 106.96s CPU 71.83s WALL ( 132 calls) Called by sum_band: sum_band:bec : 4.38s CPU 2.21s WALL ( 132 calls) addusdens : 0.75s CPU 0.47s WALL ( 11 calls) Called by *egterg: h_psi : 67.09s CPU 39.36s WALL ( 548 calls) s_psi : 9.87s CPU 6.33s WALL ( 548 calls) g_psi : 0.15s CPU 0.10s WALL ( 404 calls) cdiaghg : 19.81s CPU 17.86s WALL ( 524 calls) cegterg:over : 4.35s CPU 3.76s WALL ( 404 calls) cegterg:upda : 4.49s CPU 3.06s WALL ( 404 calls) cegterg:last : 1.22s CPU 1.23s WALL ( 139 calls) cdiaghg:chol : 1.27s CPU 1.12s WALL ( 524 calls) cdiaghg:inve : 0.96s CPU 0.85s WALL ( 524 calls) cdiaghg:para : 1.56s CPU 1.50s WALL ( 1048 calls) Called by h_psi: h_psi:vloc : 47.84s CPU 27.58s WALL ( 548 calls) h_psi:vnl : 18.92s CPU 11.59s WALL ( 548 calls) add_vuspsi : 10.60s CPU 6.46s WALL ( 548 calls) General routines calbec : 12.16s CPU 7.10s WALL ( 680 calls) fft : 0.19s CPU 0.11s WALL ( 211 calls) fftw : 57.23s CPU 32.26s WALL ( 239760 calls) Parallel routines fft_scatter : 24.13s CPU 14.41s WALL ( 239971 calls) PWSCF : 2m29.54s CPU 1m36.62s WALL This run was terminated on: 18: 8:47 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=