Program PWSCF v.5.1.1 starts on 14Jun2016 at 21:53: 8 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), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 128 32 9 7524 968 149 Max 130 33 10 7528 987 154 Sum 6149 1581 457 361277 46961 7241 bravais-lattice index = 14 lattice parameter (alat) = 10.9889 a.u. unit-cell volume = 1323.8650 (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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.988946 celldm(2)= 1.000000 celldm(3)= 0.997644 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 0.997644 ) 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 1.002361 ) PseudoPot. # 1 for Cd read from file: /home/autes/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: /home/autes/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: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 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 [1,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 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 0.2505904), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5011807), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2505904), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.5011807), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2505904), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5011807), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2505904), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.5011807), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2505904), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.5011807), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2505904), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5011807), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 361277 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 46961 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 256, 74) NL pseudopotentials 0.25 Mb ( 128, 130) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.06 Mb ( 7528) G-vector shells 0.03 Mb ( 3592) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.16 Mb ( 256, 296) Each subspace H/S matrix 1.34 Mb ( 296, 296) Each matrix 0.29 Mb ( 130, 2, 74) Arrays for rho mixing 1.98 Mb ( 16200, 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 50.9 secs per-process dynamical memory: 63.5 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 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 = 2.6 total cpu time spent up to now is 72.4 secs total energy = -456.59576712 Ry Harris-Foulkes estimate = -456.69655028 Ry estimated scf accuracy < 0.27181583 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.38E-04, avg # of iterations = 2.4 total cpu time spent up to now is 81.0 secs total energy = -456.61498093 Ry Harris-Foulkes estimate = -456.62595048 Ry estimated scf accuracy < 0.04322391 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.97E-05, avg # of iterations = 4.9 total cpu time spent up to now is 91.9 secs total energy = -456.61884833 Ry Harris-Foulkes estimate = -456.61984563 Ry estimated scf accuracy < 0.00882582 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 4.9 total cpu time spent up to now is 103.1 secs total energy = -456.61990273 Ry Harris-Foulkes estimate = -456.61990216 Ry estimated scf accuracy < 0.00134172 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-06, avg # of iterations = 3.7 total cpu time spent up to now is 111.8 secs total energy = -456.61998147 Ry Harris-Foulkes estimate = -456.61996083 Ry estimated scf accuracy < 0.00037574 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.06E-07, avg # of iterations = 2.1 total cpu time spent up to now is 120.0 secs total energy = -456.62002695 Ry Harris-Foulkes estimate = -456.62003440 Ry estimated scf accuracy < 0.00002685 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.33E-08, avg # of iterations = 2.4 total cpu time spent up to now is 129.6 secs total energy = -456.62003583 Ry Harris-Foulkes estimate = -456.62003340 Ry estimated scf accuracy < 0.00000298 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.80E-09, avg # of iterations = 2.7 total cpu time spent up to now is 138.1 secs total energy = -456.62003732 Ry Harris-Foulkes estimate = -456.62003618 Ry estimated scf accuracy < 0.00000072 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 2.9 total cpu time spent up to now is 147.1 secs total energy = -456.62003792 Ry Harris-Foulkes estimate = -456.62003747 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 2.0 total cpu time spent up to now is 154.8 secs total energy = -456.62003816 Ry Harris-Foulkes estimate = -456.62003793 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-11, avg # of iterations = 3.1 total cpu time spent up to now is 164.9 secs total energy = -456.62003828 Ry Harris-Foulkes estimate = -456.62003817 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 2.0 total cpu time spent up to now is 173.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5855 PWs) bands (ev): -9.1483 -9.1483 -9.0966 -9.0966 -9.0498 -9.0498 -9.0113 -9.0113 -8.3969 -8.3969 -8.3244 -8.3244 -8.2303 -8.2303 -8.1596 -8.1596 -8.1372 -8.1372 -8.1214 -8.1214 -7.3716 -7.3716 -6.0756 -6.0756 -6.0199 -6.0199 -5.9858 -5.9858 -2.4902 -2.4902 -2.4401 -2.4401 -1.8690 -1.8690 -1.7931 -1.7931 -1.7895 -1.7895 -0.0889 -0.0889 0.6575 0.6575 2.1436 2.1436 2.9042 2.9042 3.2317 3.2317 3.2816 3.2816 3.7275 3.7275 3.7959 3.7959 4.3045 4.3045 5.2118 5.2118 5.5734 5.5734 5.5856 5.5856 6.5099 6.5099 7.9430 7.9430 8.2997 8.2997 8.4972 8.4972 8.5410 8.5410 8.7204 8.7204 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 0.2506 ( 5854 PWs) bands (ev): -9.1498 -9.1498 -9.1008 -9.1008 -9.0507 -9.0507 -9.0106 -9.0106 -8.3988 -8.3988 -8.3322 -8.3322 -8.2304 -8.2304 -8.1577 -8.1577 -8.1378 -8.1378 -8.1200 -8.1200 -7.2367 -7.2367 -6.2477 -6.2477 -6.0126 -6.0126 -5.9767 -5.9767 -2.5256 -2.5256 -2.4259 -2.4259 -1.9136 -1.9136 -1.7940 -1.7940 -1.7628 -1.7628 -0.0350 -0.0350 1.0882 1.0882 2.1965 2.1965 2.5898 2.5898 3.1406 3.1406 3.2197 3.2197 3.7370 3.7370 3.8251 3.8251 3.9588 3.9588 4.4339 4.4339 5.1357 5.1357 5.3037 5.3037 7.5622 7.5622 8.5860 8.5860 8.6867 8.6867 9.1613 9.1613 9.2025 9.2025 9.2640 9.2640 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 0.0000-0.5012 ( 5894 PWs) bands (ev): -9.1513 -9.1513 -9.1048 -9.1048 -9.0516 -9.0516 -9.0101 -9.0101 -8.4007 -8.4007 -8.3390 -8.3390 -8.2303 -8.2303 -8.1563 -8.1563 -8.1383 -8.1383 -8.1190 -8.1190 -7.0324 -7.0324 -6.4893 -6.4893 -6.0051 -6.0051 -5.9676 -5.9676 -2.5569 -2.5569 -2.4160 -2.4160 -1.9404 -1.9404 -1.7836 -1.7836 -1.7514 -1.7514 0.0293 0.0293 1.8900 1.8900 1.9582 1.9582 2.2903 2.2903 2.9832 2.9832 3.0862 3.0862 3.5988 3.5988 3.7357 3.7357 4.0280 4.0280 4.0486 4.0486 4.8167 4.8167 4.8684 4.8684 8.5075 8.5075 8.5877 8.5877 9.6244 9.6244 9.8544 9.8544 10.3606 10.3614 10.3793 10.3796 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 0.2500-0.0000 ( 5850 PWs) bands (ev): -9.1462 -9.1409 -9.1166 -9.0894 -9.0623 -9.0331 -9.0114 -9.0031 -8.4417 -8.3999 -8.3387 -8.2776 -8.2307 -8.2291 -8.1882 -8.1810 -8.1638 -8.1286 -8.1260 -8.1203 -7.1862 -7.1763 -6.2296 -6.2244 -6.0747 -6.0587 -6.0002 -5.9829 -2.5038 -2.4719 -2.4493 -2.4485 -1.8692 -1.8527 -1.8271 -1.8024 -1.7812 -1.7781 0.1851 0.2075 0.7250 0.7898 2.2340 2.2531 2.8229 2.8433 2.8776 2.9251 3.1115 3.1801 3.4897 3.5007 3.8355 3.8476 4.2591 4.2761 4.5615 4.5642 5.0616 5.0731 5.2767 5.2778 7.5989 7.6234 8.2997 8.3399 8.8732 8.8820 9.0694 9.0813 9.2786 9.2800 9.4575 9.4804 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 0.2506 ( 5876 PWs) bands (ev): -9.1495 -9.1423 -9.1202 -9.0915 -9.0635 -9.0317 -9.0114 -9.0029 -8.4449 -8.4089 -8.3399 -8.2799 -8.2316 -8.2286 -8.1838 -8.1786 -8.1637 -8.1287 -8.1259 -8.1197 -7.0657 -7.0589 -6.2141 -6.2004 -6.1879 -6.1848 -6.0321 -6.0029 -2.5185 -2.5111 -2.4466 -2.4244 -1.9072 -1.8848 -1.8175 -1.7905 -1.7778 -1.7597 0.1786 0.2112 0.9785 1.0281 2.0390 2.0954 2.3903 2.4495 3.0421 3.0900 3.3296 3.3906 3.4841 3.5270 3.7962 3.8669 3.9678 4.0813 4.2783 4.3239 4.8397 4.8966 5.3720 5.3762 7.9836 8.0372 8.5520 8.6019 9.2379 9.2514 9.4590 9.4766 9.5691 9.5740 10.1170 10.1604 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 0.2500-0.5012 ( 5874 PWs) bands (ev): -9.1527 -9.1439 -9.1234 -9.0936 -9.0645 -9.0305 -9.0114 -9.0027 -8.4480 -8.4173 -8.3412 -8.2818 -8.2323 -8.2279 -8.1810 -8.1756 -8.1637 -8.1288 -8.1257 -8.1192 -6.8833 -6.8808 -6.4203 -6.3895 -6.1494 -6.1480 -6.0590 -6.0303 -2.5480 -2.5284 -2.4291 -2.4245 -1.9333 -1.9057 -1.7987 -1.7906 -1.7635 -1.7555 0.1636 0.2018 1.4165 1.4567 1.6734 1.7143 2.3406 2.3431 2.8409 2.9490 3.1662 3.2610 3.6194 3.7327 3.8289 3.9260 3.9324 4.0577 4.2506 4.3426 4.7915 4.8686 4.9274 4.9721 8.5541 8.6940 9.2253 9.2302 9.2941 9.3599 9.9968 10.0100 10.3309 10.3335 10.5642 10.5775 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 0.0000 ( 5870 PWs) bands (ev): -9.1416 -9.1416 -9.1047 -9.1047 -9.0573 -9.0573 -8.9929 -8.9929 -8.4508 -8.4508 -8.2839 -8.2839 -8.2283 -8.2283 -8.2148 -8.2148 -8.1501 -8.1501 -8.1232 -8.1232 -6.7832 -6.7832 -6.6599 -6.6599 -6.0594 -6.0594 -5.9807 -5.9807 -2.4948 -2.4948 -2.4475 -2.4475 -1.8548 -1.8548 -1.8278 -1.8278 -1.7687 -1.7687 0.6188 0.6188 0.7618 0.7618 2.3593 2.3593 2.4604 2.4604 2.8082 2.8082 2.9930 2.9930 3.3316 3.3316 3.9159 3.9159 4.2873 4.2873 4.3772 4.3772 4.6339 4.6339 4.7647 4.7647 8.5095 8.5095 8.9310 8.9310 9.2215 9.2215 9.6748 9.6748 10.3995 10.3995 10.5500 10.5500 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 0.2506 ( 5884 PWs) bands (ev): -9.1467 -9.1443 -9.1074 -9.1052 -9.0568 -9.0550 -8.9929 -8.9928 -8.4591 -8.4551 -8.2832 -8.2825 -8.2322 -8.2287 -8.2129 -8.2090 -8.1500 -8.1499 -8.1232 -8.1229 -6.7039 -6.6896 -6.5865 -6.5786 -6.1259 -6.1234 -6.0750 -6.0679 -2.5005 -2.4973 -2.4774 -2.4235 -1.8895 -1.8488 -1.8460 -1.8098 -1.7750 -1.7579 0.6325 0.6442 0.7047 0.7187 1.8955 1.9085 2.3378 2.3547 2.7767 2.8913 3.3109 3.3847 3.5404 3.6146 3.6759 3.7086 4.1321 4.1784 4.5166 4.5979 4.7489 4.7902 4.8377 4.8483 8.7074 8.7249 8.8491 8.9079 9.8000 9.8819 10.0016 10.1376 10.2583 10.2695 10.4878 10.5304 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 = 0.0000-0.5000-0.5012 ( 5856 PWs) bands (ev): -9.1492 -9.1492 -9.1079 -9.1079 -9.0544 -9.0544 -8.9927 -8.9927 -8.4631 -8.4631 -8.2820 -8.2820 -8.2323 -8.2323 -8.2073 -8.2073 -8.1499 -8.1499 -8.1229 -8.1229 -6.5701 -6.5701 -6.4692 -6.4692 -6.2348 -6.2348 -6.1938 -6.1938 -2.5166 -2.5166 -2.4427 -2.4427 -1.8941 -1.8941 -1.8116 -1.8116 -1.7688 -1.7688 0.6071 0.6071 0.7716 0.7716 1.5293 1.5293 2.5060 2.5060 2.9692 2.9692 3.0123 3.0123 3.4310 3.4310 3.5447 3.5447 4.4260 4.4260 4.8578 4.8578 4.9378 4.9378 5.0217 5.0217 8.6650 8.6650 8.9027 8.9027 9.5538 9.5538 10.0651 10.0651 11.0633 11.0633 11.1307 11.1311 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 ( 5878 PWs) bands (ev): -9.1466 -9.1374 -9.1135 -9.0867 -9.0676 -9.0403 -9.0229 -8.9940 -8.4429 -8.4025 -8.3328 -8.2878 -8.2334 -8.2268 -8.2127 -8.1769 -8.1504 -8.1424 -8.1361 -8.1186 -7.0400 -7.0120 -6.2924 -6.2766 -6.1352 -6.1245 -6.0360 -6.0136 -2.5073 -2.4703 -2.4606 -2.4545 -1.8678 -1.8523 -1.8433 -1.8120 -1.7864 -1.7787 0.3505 0.3549 0.7212 0.8093 2.0931 2.1076 2.5236 2.5970 2.9768 3.1092 3.2422 3.3245 3.4691 3.4827 3.8854 3.8947 3.9990 4.0291 4.3685 4.3866 4.6960 4.7416 5.4302 5.4324 7.8754 7.8793 8.6905 8.7938 9.2109 9.2152 9.4494 9.5128 9.5768 9.5834 10.1883 10.2722 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 0.2506 ( 5871 PWs) bands (ev): -9.1510 -9.1386 -9.1156 -9.0880 -9.0696 -9.0383 -9.0231 -8.9941 -8.4458 -8.4109 -8.3346 -8.2843 -8.2345 -8.2269 -8.2115 -8.1768 -8.1493 -8.1411 -8.1360 -8.1182 -6.9348 -6.9133 -6.2838 -6.2664 -6.2006 -6.1697 -6.0700 -6.0673 -2.5068 -2.5053 -2.4439 -2.4347 -1.8903 -1.8738 -1.8199 -1.7905 -1.7760 -1.7698 0.2030 0.2193 0.7345 0.7896 1.7521 1.7815 2.7308 2.7560 2.8839 2.9248 3.1621 3.2135 3.7004 3.7041 3.8955 3.9018 4.0765 4.1039 4.5250 4.5498 5.0530 5.0612 5.3019 5.3027 7.7459 7.7654 8.4858 8.5486 9.1613 9.1787 9.7794 9.7901 10.2018 10.2215 10.5155 10.5568 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 0.2500-0.5012 ( 5868 PWs) bands (ev): -9.1553 -9.1398 -9.1175 -9.0892 -9.0714 -9.0365 -9.0233 -8.9941 -8.4487 -8.4188 -8.3363 -8.2810 -8.2355 -8.2271 -8.2102 -8.1768 -8.1483 -8.1399 -8.1359 -8.1179 -6.7849 -6.7652 -6.3546 -6.3149 -6.2745 -6.2559 -6.0665 -6.0655 -2.5258 -2.5055 -2.4357 -2.4239 -1.9058 -1.8787 -1.8009 -1.7892 -1.7666 -1.7527 0.0535 0.0818 0.8777 0.9084 1.3556 1.3840 2.6181 2.6248 2.6800 2.7059 3.6581 3.6996 3.8719 3.8916 4.1325 4.1485 4.3184 4.3216 4.4588 4.5457 4.8056 4.8439 5.0511 5.0592 7.9782 8.0307 8.7312 8.8000 9.2977 9.2998 10.2485 10.3155 10.4009 10.4133 10.4691 10.5044 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 ( 5884 PWs) bands (ev): -9.1480 -9.1344 -9.0919 -9.0898 -9.0839 -9.0607 -9.0091 -8.9967 -8.4316 -8.4209 -8.3218 -8.3064 -8.2374 -8.2311 -8.1888 -8.1811 -8.1699 -8.1615 -8.1246 -8.1235 -6.7063 -6.6746 -6.6161 -6.5875 -6.1630 -6.1419 -6.0287 -6.0117 -2.5114 -2.4738 -2.4694 -2.4569 -1.8787 -1.8394 -1.8364 -1.8358 -1.7963 -1.7714 0.5596 0.6107 0.6539 0.6759 2.0705 2.0852 2.4445 2.4833 2.7954 2.8922 3.3860 3.4384 3.5005 3.5152 3.8156 3.8343 3.9194 3.9596 4.0705 4.1490 4.9029 4.9149 5.0506 5.0528 8.5764 8.6204 8.8026 8.8951 10.0381 10.0557 10.0662 10.1388 10.1945 10.2943 10.5226 10.5832 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 0.2506 ( 5868 PWs) bands (ev): -9.1517 -9.1372 -9.0935 -9.0904 -9.0839 -9.0601 -9.0092 -8.9968 -8.4369 -8.4246 -8.3211 -8.3042 -8.2387 -8.2330 -8.1872 -8.1802 -8.1697 -8.1609 -8.1244 -8.1228 -6.6415 -6.6116 -6.5670 -6.5413 -6.1860 -6.1659 -6.0856 -6.0683 -2.4996 -2.4892 -2.4605 -2.4326 -1.8711 -1.8611 -1.8193 -1.8049 -1.7756 -1.7662 0.3607 0.3764 0.4096 0.4228 1.5205 1.5425 2.6303 2.6359 3.0250 3.0400 3.2150 3.2889 3.8106 3.8279 4.0087 4.0826 4.4407 4.4801 4.5434 4.6470 4.8402 4.9078 5.0232 5.0286 8.1713 8.1873 8.3280 8.3872 9.5338 9.5625 10.3085 10.3514 10.4904 10.5114 10.7879 10.8346 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 = 0.2500-0.5000-0.5012 ( 5880 PWs) bands (ev): -9.1554 -9.1401 -9.0946 -9.0915 -9.0838 -9.0595 -9.0093 -8.9969 -8.4416 -8.4288 -8.3203 -8.3021 -8.2396 -8.2354 -8.1855 -8.1795 -8.1695 -8.1603 -8.1241 -8.1221 -6.5571 -6.5334 -6.5073 -6.4844 -6.2165 -6.1991 -6.1617 -6.1459 -2.4928 -2.4888 -2.4404 -2.4317 -1.8641 -1.8536 -1.8033 -1.7936 -1.7699 -1.7575 0.1910 0.1973 0.2692 0.2750 1.1248 1.1391 2.3154 2.3196 3.4303 3.4596 3.5456 3.5879 3.8782 3.9237 4.2893 4.3634 4.6232 4.6906 4.8591 4.9196 4.9892 5.0231 5.0618 5.0658 7.9146 7.9372 8.0220 8.0298 8.9955 9.0103 10.1500 10.1516 10.6434 10.7002 11.0642 11.1129 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): -9.1373 -9.1373 -9.1024 -9.1024 -9.0546 -9.0546 -9.0237 -9.0237 -8.3790 -8.3790 -8.3606 -8.3606 -8.2312 -8.2312 -8.1954 -8.1954 -8.1430 -8.1430 -8.1381 -8.1381 -6.5459 -6.5459 -6.5264 -6.5264 -6.3053 -6.3053 -6.0689 -6.0689 -2.4952 -2.4952 -2.4762 -2.4762 -1.8768 -1.8768 -1.8302 -1.8302 -1.8017 -1.8017 0.5702 0.5702 0.5947 0.5947 1.8348 1.8348 2.8801 2.8801 2.9859 2.9859 2.9961 2.9961 3.4068 3.4068 3.4771 3.4771 3.9490 3.9490 4.5295 4.5295 5.1715 5.1715 5.2488 5.2488 8.5310 8.5310 8.5610 8.5610 9.9621 9.9621 10.6936 10.6936 10.8064 10.8064 10.8399 10.8399 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 0.2506 ( 5876 PWs) bands (ev): -9.1399 -9.1399 -9.1032 -9.1032 -9.0551 -9.0551 -9.0243 -9.0243 -8.3809 -8.3809 -8.3608 -8.3608 -8.2324 -8.2324 -8.1960 -8.1960 -8.1424 -8.1424 -8.1369 -8.1369 -6.5361 -6.5361 -6.5175 -6.5175 -6.2585 -6.2585 -6.0796 -6.0796 -2.4789 -2.4789 -2.4543 -2.4543 -1.8418 -1.8418 -1.8155 -1.8155 -1.7818 -1.7818 0.1932 0.1932 0.2095 0.2095 1.2075 1.2075 2.3618 2.3618 3.6334 3.6334 3.6664 3.6664 3.9513 3.9513 4.0807 4.0807 4.4286 4.4286 4.6229 4.6229 5.1742 5.1742 5.2548 5.2548 7.8753 7.8753 7.9129 7.9129 9.1199 9.1199 10.3949 10.3949 10.9516 10.9516 11.0116 11.0116 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 =-0.5000-0.5000-0.5012 ( 5904 PWs) bands (ev): -9.1426 -9.1426 -9.1039 -9.1039 -9.0556 -9.0556 -9.0248 -9.0248 -8.3827 -8.3827 -8.3610 -8.3610 -8.2334 -8.2334 -8.1967 -8.1967 -8.1418 -8.1418 -8.1358 -8.1358 -6.5262 -6.5262 -6.5085 -6.5085 -6.1928 -6.1928 -6.1091 -6.1091 -2.4612 -2.4612 -2.4306 -2.4306 -1.8118 -1.8118 -1.7855 -1.7855 -1.7586 -1.7586 -0.0996 -0.0996 -0.0986 -0.0986 0.8283 0.8283 2.0062 2.0062 4.1073 4.1073 4.2641 4.2641 4.4470 4.4470 4.5319 4.5319 4.8824 4.8824 5.0133 5.0133 5.2020 5.2020 5.2129 5.2129 7.1681 7.1681 7.2098 7.2098 8.3119 8.3119 9.8433 9.8433 10.8085 10.8085 11.2825 11.2827 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 6.1868 ev ! total energy = -456.62003839 Ry Harris-Foulkes estimate = -456.62003828 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -173.21176083 Ry hartree contribution = 125.18807228 Ry xc contribution = -131.90597882 Ry ewald contribution = -276.69037102 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CdxInSe2x2.save init_run : 7.57s CPU 21.69s WALL ( 1 calls) electrons : 118.72s CPU 122.93s WALL ( 1 calls) Called by init_run: wfcinit : 2.38s CPU 3.50s WALL ( 1 calls) potinit : 0.70s CPU 2.88s WALL ( 1 calls) Called by electrons: c_bands : 89.41s CPU 90.07s WALL ( 13 calls) sum_band : 18.83s CPU 19.84s WALL ( 13 calls) v_of_rho : 0.62s CPU 1.91s WALL ( 13 calls) v_h : 0.08s CPU 0.11s WALL ( 13 calls) v_xc : 0.54s CPU 1.37s WALL ( 13 calls) newd : 9.75s CPU 10.07s WALL ( 13 calls) mix_rho : 0.68s CPU 1.58s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.22s WALL ( 486 calls) cegterg : 86.67s CPU 87.19s WALL ( 234 calls) Called by sum_band: sum_band:bec : 0.94s CPU 1.02s WALL ( 234 calls) addusdens : 5.47s CPU 5.54s WALL ( 13 calls) Called by *egterg: h_psi : 42.38s CPU 43.53s WALL ( 952 calls) s_psi : 4.07s CPU 4.22s WALL ( 952 calls) g_psi : 0.09s CPU 0.11s WALL ( 700 calls) cdiaghg : 24.29s CPU 24.28s WALL ( 916 calls) cegterg:over : 7.29s CPU 7.07s WALL ( 700 calls) cegterg:upda : 1.67s CPU 1.94s WALL ( 700 calls) cegterg:last : 0.91s CPU 0.98s WALL ( 234 calls) Called by h_psi: h_psi:vloc : 33.73s CPU 34.08s WALL ( 952 calls) h_psi:vnl : 8.53s CPU 9.25s WALL ( 952 calls) add_vuspsi : 3.10s CPU 3.54s WALL ( 952 calls) General routines calbec : 7.54s CPU 7.72s WALL ( 1186 calls) fft : 1.44s CPU 3.15s WALL ( 397 calls) ffts : 0.08s CPU 0.09s WALL ( 104 calls) fftw : 35.43s CPU 35.84s WALL ( 206456 calls) interpolate : 0.35s CPU 0.37s WALL ( 104 calls) Parallel routines fft_scatter : 24.91s CPU 24.90s WALL ( 206957 calls) PWSCF : 2m14.25s CPU 3m 5.39s WALL This run was terminated on: 21:56:12 14Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=