Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:55 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 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 170 43 12 10066 1297 200 Max 171 44 13 10073 1318 205 Sum 6149 1581 457 362493 47089 7249 bravais-lattice index = 14 lattice parameter (alat) = 10.9925 a.u. unit-cell volume = 1328.2924 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 639.0000 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)= 10.992536 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) In 13.00 114.81800 In( 1.00) Se 6.00 78.96000 Se( 1.00) 8 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s( 5) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s( 5) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s( 6) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s( 7) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 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 2S4 7 8 inv. 90 deg rotation - cart. axis [-1,0,0] -2S4 -7 -8 inv. 90 deg rotation - cart. axis [-1,0,0] E C2 -C2 4 -4 180 deg rotation - cart. axis [1,0,0] 2C2' -2C2' 2 -2 3 -3 180 deg rotation - cart. axis [0,0,1] 2s_d -2s_d 5 6 -6 -5 inv. 180 deg rotation - cart. axis [0,1,1] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0625000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 13) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.1250000 k( 14) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 16) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0312500 k( 17) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0625000 k( 18) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0625000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 13) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.1250000 k( 14) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 16) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0312500 k( 17) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0625000 k( 18) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0625000 Dense grid: 362493 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 47089 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 336, 74) NL pseudopotentials 0.41 Mb ( 168, 158) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.08 Mb ( 10073) G-vector shells 0.01 Mb ( 1430) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.52 Mb ( 336, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.36 Mb ( 158, 2, 74) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 61.98997, renormalised to 62.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.67E-04, avg # of iterations = 2.4 total cpu time spent up to now is 16.4 secs total energy = -464.10940092 Ry Harris-Foulkes estimate = -464.28967083 Ry estimated scf accuracy < 0.27798808 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-04, avg # of iterations = 4.2 total cpu time spent up to now is 23.5 secs total energy = -464.16389955 Ry Harris-Foulkes estimate = -464.25390986 Ry estimated scf accuracy < 0.15572453 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 2.9 total cpu time spent up to now is 29.4 secs total energy = -464.20383466 Ry Harris-Foulkes estimate = -464.20904129 Ry estimated scf accuracy < 0.01057465 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 5.4 total cpu time spent up to now is 36.6 secs total energy = -464.20706159 Ry Harris-Foulkes estimate = -464.20731609 Ry estimated scf accuracy < 0.00076991 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 5.2 total cpu time spent up to now is 42.9 secs total energy = -464.20721766 Ry Harris-Foulkes estimate = -464.20723923 Ry estimated scf accuracy < 0.00004638 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 49.0 secs total energy = -464.20723396 Ry Harris-Foulkes estimate = -464.20723549 Ry estimated scf accuracy < 0.00000459 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-09, avg # of iterations = 3.0 total cpu time spent up to now is 54.9 secs total energy = -464.20723529 Ry Harris-Foulkes estimate = -464.20723526 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-10, avg # of iterations = 3.0 total cpu time spent up to now is 61.4 secs total energy = -464.20723537 Ry Harris-Foulkes estimate = -464.20723537 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-11, avg # of iterations = 3.0 total cpu time spent up to now is 67.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5887 PWs) bands (ev): -9.3824 -9.3824 -9.3413 -9.3413 -9.2529 -9.2529 -9.2122 -9.2122 -8.6365 -8.6365 -8.5656 -8.5656 -8.4338 -8.4338 -8.3560 -8.3560 -8.3187 -8.3187 -8.2934 -8.2934 -7.6886 -7.6886 -6.2197 -6.2197 -6.2041 -6.2041 -6.1809 -6.1809 -2.7538 -2.7538 -2.7015 -2.7015 -2.1420 -2.1420 -2.0784 -2.0784 -2.0544 -2.0544 -0.5487 -0.5487 0.2313 0.2313 2.5157 2.5157 2.6601 2.6601 2.9568 2.9568 2.9957 2.9957 3.4790 3.4790 3.5294 3.5294 4.0412 4.0412 5.2095 5.2095 5.5569 5.5569 5.5894 5.5894 6.4230 6.4230 8.1358 8.1358 8.4328 8.4328 8.4418 8.4418 8.4741 8.4741 9.0938 9.0938 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 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 0.2500 ( 5862 PWs) bands (ev): -9.3799 -9.3741 -9.3686 -9.3149 -9.2841 -9.2277 -9.2149 -9.1929 -8.7113 -8.6646 -8.5659 -8.5125 -8.4368 -8.4311 -8.3735 -8.3683 -8.3661 -8.3107 -8.3070 -8.2952 -7.4734 -7.4690 -6.4420 -6.4418 -6.2109 -6.2083 -6.1750 -6.1685 -2.7837 -2.7406 -2.7185 -2.7095 -2.1748 -2.1271 -2.0993 -2.0979 -2.0482 -2.0435 -0.2261 -0.2075 0.3493 0.4156 2.4312 2.4336 2.5517 2.5968 2.6932 2.7595 2.7977 2.8530 3.2163 3.2397 3.5814 3.6230 3.9867 4.0324 4.6656 4.6681 5.0498 5.0959 5.2295 5.2905 7.6417 7.6590 8.5766 8.5768 8.9303 8.9402 8.9722 9.0213 9.2372 9.2847 9.7667 9.7957 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 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 0.0000-0.5000 ( 5910 PWs) bands (ev): -9.3793 -9.3793 -9.3426 -9.3426 -9.2642 -9.2642 -9.1802 -9.1802 -8.7358 -8.7358 -8.5173 -8.5173 -8.4283 -8.4283 -8.4055 -8.4055 -8.3423 -8.3423 -8.3008 -8.3008 -7.0239 -7.0239 -6.9194 -6.9194 -6.2066 -6.2066 -6.1540 -6.1540 -2.7867 -2.7867 -2.7076 -2.7076 -2.1676 -2.1676 -2.0999 -2.0999 -2.0334 -2.0334 0.1162 0.1162 0.6358 0.6358 2.0960 2.0960 2.4106 2.4106 2.5314 2.5314 2.6349 2.6349 3.1995 3.1995 3.8989 3.8989 3.9818 3.9818 4.2293 4.2293 4.7593 4.7593 4.8938 4.8938 8.8265 8.8265 8.9732 8.9732 9.2531 9.2531 9.9390 9.9390 10.6459 10.6460 10.6562 10.6562 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 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 0.2500 0.2500 ( 5882 PWs) bands (ev): -9.3832 -9.3672 -9.3575 -9.3076 -9.2917 -9.2414 -9.2357 -9.1804 -8.7193 -8.6681 -8.5565 -8.5211 -8.4415 -8.4200 -8.4115 -8.3855 -8.3304 -8.3298 -8.3255 -8.2917 -7.3092 -7.2863 -6.5213 -6.4919 -6.2805 -6.2782 -6.2195 -6.1805 -2.7852 -2.7441 -2.7411 -2.7246 -2.1933 -2.1283 -2.1190 -2.1054 -2.0630 -2.0572 0.0024 0.0058 0.3603 0.4456 1.9586 1.9772 2.5677 2.6429 2.7394 2.8480 3.0253 3.0595 3.1215 3.1804 3.6162 3.6225 3.7821 3.8788 4.3895 4.5215 4.8012 4.8765 5.3975 5.4057 7.7511 7.7558 9.0741 9.1586 9.3271 9.3492 9.3679 9.4073 9.6570 9.6818 10.5067 10.5746 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 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 0.2500-0.5000 ( 5900 PWs) bands (ev): -9.3780 -9.3722 -9.3217 -9.3196 -9.2969 -9.2838 -9.2048 -9.1957 -8.7010 -8.6971 -8.5463 -8.5424 -8.4375 -8.4366 -8.3916 -8.3751 -8.3630 -8.3569 -8.3105 -8.2939 -6.9399 -6.9038 -6.8712 -6.8351 -6.2964 -6.2770 -6.2250 -6.2040 -2.7964 -2.7688 -2.7460 -2.7259 -2.2060 -2.1532 -2.1145 -2.1123 -2.0711 -2.0568 0.1673 0.2313 0.4313 0.4563 1.7961 1.8324 2.3099 2.3509 2.7382 2.8525 3.1421 3.2770 3.3467 3.3554 3.3963 3.4836 3.6114 3.7327 4.2253 4.3219 4.9459 5.0051 5.0598 5.0656 8.6562 8.7070 8.7729 8.7945 9.8001 9.8858 10.3434 10.3880 10.5324 10.6333 10.7988 10.8836 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 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 = 0.0000-0.5000-0.5000 ( 5856 PWs) bands (ev): -9.3557 -9.3557 -9.3392 -9.3392 -9.2642 -9.2642 -9.2472 -9.2472 -8.6178 -8.6178 -8.6148 -8.6148 -8.4322 -8.4322 -8.4058 -8.4058 -8.3431 -8.3431 -8.3079 -8.3079 -6.7775 -6.7775 -6.7719 -6.7719 -6.4128 -6.4128 -6.2870 -6.2870 -2.7772 -2.7772 -2.7697 -2.7697 -2.2084 -2.2084 -2.1053 -2.1053 -2.0941 -2.0941 0.2834 0.2834 0.3157 0.3157 1.6343 1.6343 2.4323 2.4323 2.9565 2.9565 2.9839 2.9839 3.0931 3.0931 3.8551 3.8551 3.8724 3.8724 4.0255 4.0255 5.1890 5.1890 5.2384 5.2384 8.3365 8.3365 8.3391 8.3391 10.5888 10.5888 11.1934 11.1935 11.2312 11.2313 11.2686 11.2686 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 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 0.2500 0.2500 ( 5881 PWs) bands (ev): -9.3874 -9.3682 -9.3592 -9.3089 -9.2944 -9.2394 -9.2358 -9.1805 -8.7212 -8.6751 -8.5573 -8.5182 -8.4422 -8.4200 -8.4103 -8.3854 -8.3306 -8.3287 -8.3247 -8.2915 -7.2268 -7.2081 -6.5159 -6.4855 -6.3205 -6.2851 -6.2563 -6.2494 -2.7860 -2.7848 -2.7142 -2.7005 -2.1880 -2.1728 -2.1015 -2.0723 -2.0544 -2.0444 -0.1562 -0.1440 0.4205 0.4780 1.6081 1.6375 2.5029 2.5305 2.7103 2.7393 2.9843 3.0191 3.4647 3.4737 3.7344 3.7567 4.1066 4.1114 4.3853 4.3922 5.0777 5.0875 5.2809 5.2906 7.6251 7.6349 8.7457 8.7840 9.1666 9.1689 10.1731 10.1741 10.2497 10.2754 10.6999 10.7433 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 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 0.2500-0.5000 ( 5904 PWs) bands (ev): -9.3804 -9.3756 -9.3235 -9.3214 -9.2959 -9.2833 -9.2049 -9.1960 -8.7063 -8.6988 -8.5443 -8.5415 -8.4386 -8.4379 -8.3912 -8.3750 -8.3626 -8.3559 -8.3100 -8.2936 -6.8844 -6.8500 -6.8400 -6.8049 -6.3176 -6.3000 -6.2578 -6.2400 -2.7768 -2.7727 -2.7483 -2.6943 -2.1794 -2.1634 -2.1065 -2.0890 -2.0514 -2.0403 0.0340 0.0679 0.1469 0.1633 1.2182 1.2463 2.5554 2.5760 2.8127 2.8423 3.2386 3.2936 3.5176 3.5490 3.6771 3.7252 4.1449 4.1598 4.6576 4.7087 4.9377 5.0034 5.0313 5.0507 8.2299 8.2446 8.3380 8.3479 9.5593 9.5806 10.3890 10.4265 10.6051 10.6415 11.1493 11.2016 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 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 = 0.2500-0.5000-0.5000 ( 5884 PWs) bands (ev): -9.3558 -9.3558 -9.3425 -9.3425 -9.2646 -9.2646 -9.2478 -9.2478 -8.6206 -8.6206 -8.6134 -8.6134 -8.4326 -8.4326 -8.4074 -8.4074 -8.3424 -8.3424 -8.3071 -8.3071 -6.7701 -6.7701 -6.7655 -6.7655 -6.3763 -6.3763 -6.2857 -6.2857 -2.7558 -2.7558 -2.7397 -2.7397 -2.1555 -2.1555 -2.0993 -2.0993 -2.0644 -2.0644 -0.0799 -0.0799 -0.0610 -0.0610 0.8798 0.8798 2.4305 2.4305 3.5707 3.5707 3.5892 3.5892 3.6208 3.6208 3.8968 3.8968 3.9725 3.9725 4.6605 4.6605 5.2001 5.2001 5.2516 5.2516 7.7878 7.7878 7.8005 7.8005 9.1742 9.1742 11.0014 11.0014 11.0511 11.0511 11.2642 11.2643 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 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 =-0.5000-0.5000-0.5000 ( 5904 PWs) bands (ev): -9.3555 -9.3555 -9.3462 -9.3462 -9.2650 -9.2650 -9.2484 -9.2484 -8.6224 -8.6224 -8.6129 -8.6129 -8.4331 -8.4331 -8.4090 -8.4090 -8.3416 -8.3416 -8.3063 -8.3063 -6.7626 -6.7626 -6.7591 -6.7591 -6.3250 -6.3250 -6.2989 -6.2989 -2.7377 -2.7377 -2.7026 -2.7026 -2.0982 -2.0982 -2.0785 -2.0785 -2.0333 -2.0333 -0.3805 -0.3805 -0.3802 -0.3802 0.4788 0.4788 2.1479 2.1479 3.8156 3.8156 3.9171 3.9171 4.2918 4.2918 4.3649 4.3649 4.4741 4.4741 5.0951 5.0951 5.2487 5.2487 5.2568 5.2568 7.1472 7.1472 7.1779 7.1779 8.1971 8.1971 10.8464 10.8465 10.9966 10.9968 11.1610 11.1610 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 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 ( 5862 PWs) bands (ev): -9.3835 -9.3835 -9.3461 -9.3461 -9.2535 -9.2535 -9.2120 -9.2120 -8.6377 -8.6377 -8.5716 -8.5716 -8.4335 -8.4335 -8.3556 -8.3556 -8.3193 -8.3193 -8.2932 -8.2932 -7.5792 -7.5792 -6.3418 -6.3418 -6.2178 -6.2178 -6.1753 -6.1753 -2.7949 -2.7949 -2.6864 -2.6864 -2.1918 -2.1918 -2.0786 -2.0786 -2.0341 -2.0341 -0.5369 -0.5369 0.7313 0.7313 2.3542 2.3542 2.5731 2.5731 2.9047 2.9047 2.9632 2.9632 3.4731 3.4731 3.5003 3.5003 3.6047 3.6047 4.5862 4.5862 5.1153 5.1153 5.2801 5.2801 7.5201 7.5201 8.3347 8.3347 9.1223 9.1223 9.2206 9.2206 9.2792 9.2792 9.5194 9.5194 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 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 ( 5910 PWs) bands (ev): -9.3846 -9.3846 -9.3506 -9.3506 -9.2542 -9.2542 -9.2119 -9.2119 -8.6388 -8.6388 -8.5769 -8.5769 -8.4331 -8.4331 -8.3552 -8.3552 -8.3198 -8.3198 -8.2930 -8.2930 -7.4423 -7.4423 -6.5078 -6.5078 -6.2158 -6.2158 -6.1699 -6.1699 -2.8371 -2.8371 -2.6733 -2.6733 -2.2245 -2.2245 -2.0609 -2.0609 -2.0221 -2.0221 -0.5228 -0.5228 1.7049 1.7049 1.9063 1.9063 2.1740 2.1740 2.7774 2.7774 2.8688 2.8688 3.3261 3.3261 3.5988 3.5988 3.6042 3.6042 4.1672 4.1672 4.8228 4.8228 4.9397 4.9397 8.3191 8.3191 8.4757 8.4757 10.0006 10.0006 10.4421 10.4421 10.5277 10.5277 10.5502 10.5502 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 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 = 0.2500-0.2500 0.0000 ( 5882 PWs) bands (ev): -9.3832 -9.3757 -9.3715 -9.3177 -9.2847 -9.2262 -9.2150 -9.1931 -8.7136 -8.6716 -8.5662 -8.5136 -8.4375 -8.4296 -8.3708 -8.3674 -8.3656 -8.3108 -8.3069 -8.2951 -7.3809 -7.3725 -6.4248 -6.4139 -6.3215 -6.2895 -6.2196 -6.1828 -2.7971 -2.7827 -2.7211 -2.6792 -2.2006 -2.1694 -2.1064 -2.0718 -2.0534 -2.0264 -0.2428 -0.2130 0.6421 0.6895 1.9906 2.0530 2.2866 2.3519 2.8180 2.8861 2.9915 3.0760 3.2107 3.2200 3.5262 3.5996 3.9920 3.9984 4.3086 4.4293 4.8702 4.9544 5.3320 5.3548 7.9314 7.9638 8.9061 8.9302 9.1071 9.1969 9.4780 9.5331 9.6229 9.6784 10.4175 10.4372 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 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 =-0.5000-0.2500 0.0000 ( 5900 PWs) bands (ev): -9.3871 -9.3769 -9.3741 -9.3203 -9.2853 -9.2249 -9.2152 -9.1934 -8.7159 -8.6781 -8.5665 -8.5146 -8.4380 -8.4283 -8.3686 -8.3667 -8.3648 -8.3108 -8.3068 -8.2950 -7.2623 -7.2531 -6.4629 -6.4287 -6.3930 -6.3885 -6.2352 -6.1997 -2.8351 -2.8079 -2.6886 -2.6853 -2.2256 -2.1913 -2.0804 -2.0711 -2.0343 -2.0246 -0.2850 -0.2480 1.3144 1.3587 1.3672 1.3919 2.0817 2.0850 2.7520 2.8653 2.9318 3.0007 3.4203 3.5390 3.6767 3.7875 3.7904 3.8426 4.1941 4.3240 4.8588 4.9474 4.9656 4.9968 8.5326 8.6413 9.1348 9.3198 9.5827 9.6175 9.8464 9.8847 10.7953 10.8098 10.8699 10.8828 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 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 = 0.2500-0.5000 0.0000 ( 5900 PWs) bands (ev): -9.3832 -9.3829 -9.3452 -9.3430 -9.2629 -9.2623 -9.1802 -9.1801 -8.7424 -8.7393 -8.5158 -8.5157 -8.4313 -8.4267 -8.4053 -8.4017 -8.3423 -8.3419 -8.3010 -8.3006 -6.9506 -6.9397 -6.8759 -6.8693 -6.2638 -6.2631 -6.2163 -6.2161 -2.7825 -2.7755 -2.7648 -2.6731 -2.1994 -2.1488 -2.1268 -2.0923 -2.0443 -2.0202 0.2641 0.3083 0.4574 0.4627 1.6091 1.6093 2.0678 2.0751 2.6894 2.8258 3.0664 3.1112 3.2609 3.2918 3.6554 3.7437 3.9737 4.0527 4.3835 4.4670 4.7911 4.8725 4.9681 4.9760 8.9749 8.9844 9.0493 9.0730 9.7402 9.8358 9.8704 9.9105 10.7501 10.7562 10.7689 10.8001 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 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 0.5000-0.0000 ( 5856 PWs) bands (ev): -9.3867 -9.3867 -9.3457 -9.3457 -9.2611 -9.2611 -9.1801 -9.1801 -8.7457 -8.7457 -8.5143 -8.5143 -8.4300 -8.4300 -8.4013 -8.4013 -8.3419 -8.3419 -8.3008 -8.3008 -6.8444 -6.8444 -6.8170 -6.8170 -6.3443 -6.3443 -6.2858 -6.2858 -2.8031 -2.8031 -2.7051 -2.7051 -2.1890 -2.1890 -2.0958 -2.0958 -2.0355 -2.0355 0.2852 0.2852 0.5939 0.5939 1.1495 1.1495 2.0436 2.0436 2.8234 2.8234 2.9487 2.9487 3.1423 3.1423 3.8610 3.8610 4.3023 4.3023 4.4667 4.4667 4.9934 4.9934 5.1076 5.1076 8.7619 8.7619 9.2894 9.2894 9.3465 9.3465 10.4462 10.4462 11.2421 11.2421 11.3241 11.3242 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 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 =-0.5000-0.2500 0.2500 ( 5904 PWs) bands (ev): -9.3917 -9.3691 -9.3609 -9.3101 -9.2969 -9.2376 -9.2360 -9.1807 -8.7230 -8.6817 -8.5581 -8.5154 -8.4428 -8.4201 -8.4090 -8.3852 -8.3307 -8.3277 -8.3239 -8.2913 -7.1263 -7.1099 -6.5105 -6.4790 -6.4231 -6.3774 -6.2516 -6.2506 -2.8185 -2.7825 -2.6942 -2.6872 -2.2079 -2.1633 -2.0777 -2.0701 -2.0380 -2.0255 -0.3219 -0.2928 0.6804 0.7208 1.0220 1.0472 2.4272 2.4295 2.5962 2.6108 3.5918 3.6526 3.6775 3.7495 3.8091 3.8247 3.9880 4.0066 4.4835 4.5426 4.9036 4.9687 5.0647 5.0707 7.9024 7.9326 8.9802 9.0350 9.2806 9.2993 10.3274 10.3420 10.4293 10.4567 11.1810 11.1910 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 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 0.5000 0.2500 ( 5884 PWs) bands (ev): -9.3828 -9.3790 -9.3249 -9.3234 -9.2950 -9.2829 -9.2050 -9.1962 -8.7108 -8.7011 -8.5419 -8.5409 -8.4398 -8.4392 -8.3908 -8.3748 -8.3621 -8.3548 -8.3096 -8.2932 -6.8195 -6.8060 -6.7875 -6.7719 -6.3370 -6.3327 -6.2916 -6.2912 -2.7849 -2.7659 -2.7042 -2.6954 -2.1705 -2.1384 -2.0875 -2.0788 -2.0361 -2.0293 -0.1011 -0.0927 0.0093 0.0099 0.7689 0.7811 2.3575 2.3656 3.1501 3.1633 3.2954 3.3350 3.7263 3.7783 4.1967 4.2501 4.3347 4.3741 4.7799 4.7849 5.0522 5.0616 5.1423 5.1433 7.9407 7.9521 8.1324 8.1415 8.8374 8.8391 10.8271 10.8535 10.9457 10.9617 11.0869 11.1388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9965 ev ! total energy = -464.20723538 Ry Harris-Foulkes estimate = -464.20723537 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -186.24277810 Ry hartree contribution = 132.18636728 Ry xc contribution = -141.43521439 Ry ewald contribution = -268.71561016 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CdxInSe2x2.save init_run : 5.60s CPU 3.16s WALL ( 1 calls) electrons : 113.24s CPU 61.91s WALL ( 1 calls) Called by init_run: wfcinit : 3.20s CPU 1.67s WALL ( 1 calls) potinit : 0.34s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 87.12s CPU 46.35s WALL ( 10 calls) sum_band : 19.02s CPU 11.00s WALL ( 10 calls) v_of_rho : 0.42s CPU 0.22s WALL ( 10 calls) v_h : 0.04s CPU 0.02s WALL ( 10 calls) v_xc : 0.37s CPU 0.20s WALL ( 10 calls) newd : 6.87s CPU 4.50s WALL ( 10 calls) mix_rho : 0.21s CPU 0.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.14s WALL ( 378 calls) cegterg : 84.23s CPU 44.79s WALL ( 180 calls) Called by sum_band: sum_band:bec : 2.22s CPU 1.14s WALL ( 180 calls) addusdens : 5.98s CPU 4.15s WALL ( 10 calls) Called by *egterg: h_psi : 51.05s CPU 27.04s WALL ( 832 calls) s_psi : 3.50s CPU 1.78s WALL ( 832 calls) g_psi : 0.10s CPU 0.05s WALL ( 634 calls) cdiaghg : 22.11s CPU 11.91s WALL ( 796 calls) cegterg:over : 3.94s CPU 2.03s WALL ( 634 calls) cegterg:upda : 2.78s CPU 1.46s WALL ( 634 calls) cegterg:last : 0.78s CPU 0.46s WALL ( 180 calls) cdiaghg:chol : 1.26s CPU 0.69s WALL ( 796 calls) cdiaghg:inve : 0.79s CPU 0.42s WALL ( 796 calls) cdiaghg:para : 1.39s CPU 0.77s WALL ( 1592 calls) Called by h_psi: h_psi:vloc : 43.31s CPU 23.04s WALL ( 832 calls) h_psi:vnl : 7.51s CPU 3.91s WALL ( 832 calls) add_vuspsi : 4.31s CPU 2.21s WALL ( 832 calls) General routines calbec : 4.32s CPU 2.30s WALL ( 1012 calls) fft : 0.98s CPU 0.55s WALL ( 304 calls) ffts : 0.10s CPU 0.04s WALL ( 80 calls) fftw : 45.10s CPU 24.06s WALL ( 173320 calls) interpolate : 0.29s CPU 0.15s WALL ( 80 calls) Parallel routines fft_scatter : 22.48s CPU 11.74s WALL ( 173704 calls) PWSCF : 2m 2.95s CPU 1m10.11s WALL This run was terminated on: 15:42: 5 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=