Program PWSCF v.5.1.1 starts on 20Jul2015 at 14: 1:41 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 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 19 15 4 861 589 94 Max 20 16 5 872 608 101 Sum 949 749 221 41717 28829 4675 bravais-lattice index = 14 lattice parameter (alat) = 10.0891 a.u. unit-cell volume = 1930.4789 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 23.0000 Ry charge density cutoff = 118.0000 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)= 10.089058 celldm(2)= 1.000000 celldm(3)= 1.879807 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 1.879807 ) 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 0.531970 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Se read from file: /home/autes/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 Ge 4.00 72.64000 Ge( 1.00) Se 6.00 78.96000 Se( 1.00) 4 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 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_4 (-4) there are 8 classes and 4 irreducible representations the character table: E -E S4 -S4 C2 -C2 S4^3 -S4^3 G_1 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_2 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_3 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_4 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 imaginary part E -E S4 -S4 C2 -C2 S4^3 -S4^3 G_1 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_2 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 G_3 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_4 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 the symmetry operations in each class: E 1 C2 2 S4 3 S4^3 4 -E -1 -C2 -2 -S4 -3 -S4^3 -4 Cartesian axes number of k points= 22 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1773232), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1773232), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1773232), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1773232), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1773232), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.1773232), wk = 0.0740741 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1773232), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1773232), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1773232), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1773232), wk = 0.0185185 k( 21) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0370370 k( 22) = ( 0.3333333 0.1666667 -0.1773232), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 k( 21) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0370370 k( 22) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0740741 Dense grid: 41717 G-vectors FFT dimensions: ( 36, 36, 72) Smooth grid: 28829 G-vectors FFT dimensions: ( 32, 32, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 168, 76) NL pseudopotentials 0.22 Mb ( 84, 168) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 872) G-vector shells 0.00 Mb ( 446) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.78 Mb ( 168, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.39 Mb ( 168, 2, 76) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 63.99660, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 38.0 secs per-process dynamical memory: 25.4 Mb Self-consistent Calculation iteration # 1 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.16E-04, avg # of iterations = 1.5 total cpu time spent up to now is 53.9 secs total energy = -213.84181721 Ry Harris-Foulkes estimate = -213.91677826 Ry estimated scf accuracy < 0.26023171 Ry iteration # 2 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.07E-04, avg # of iterations = 1.8 total cpu time spent up to now is 60.4 secs total energy = -213.85111000 Ry Harris-Foulkes estimate = -213.86275988 Ry estimated scf accuracy < 0.06118722 Ry iteration # 3 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.56E-05, avg # of iterations = 4.8 total cpu time spent up to now is 69.4 secs total energy = -213.85324407 Ry Harris-Foulkes estimate = -213.85588241 Ry estimated scf accuracy < 0.01709361 Ry iteration # 4 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 4.1 total cpu time spent up to now is 77.7 secs total energy = -213.85414610 Ry Harris-Foulkes estimate = -213.85478967 Ry estimated scf accuracy < 0.00471858 Ry iteration # 5 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.37E-06, avg # of iterations = 3.5 total cpu time spent up to now is 85.1 secs total energy = -213.85439511 Ry Harris-Foulkes estimate = -213.85447981 Ry estimated scf accuracy < 0.00039466 Ry iteration # 6 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.17E-07, avg # of iterations = 5.7 total cpu time spent up to now is 96.4 secs total energy = -213.85443531 Ry Harris-Foulkes estimate = -213.85445921 Ry estimated scf accuracy < 0.00007857 Ry iteration # 7 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 2.0 total cpu time spent up to now is 103.7 secs total energy = -213.85444953 Ry Harris-Foulkes estimate = -213.85445087 Ry estimated scf accuracy < 0.00000620 Ry iteration # 8 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.68E-09, avg # of iterations = 2.0 total cpu time spent up to now is 110.9 secs total energy = -213.85445077 Ry Harris-Foulkes estimate = -213.85445098 Ry estimated scf accuracy < 0.00000134 Ry iteration # 9 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 118.1 secs total energy = -213.85445104 Ry Harris-Foulkes estimate = -213.85445102 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.27E-11, avg # of iterations = 2.0 total cpu time spent up to now is 125.6 secs total energy = -213.85445105 Ry Harris-Foulkes estimate = -213.85445105 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 23.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.79E-11, avg # of iterations = 2.0 total cpu time spent up to now is 132.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3629 PWs) bands (ev): -9.4798 -9.4798 -8.6334 -8.6334 -8.4279 -8.4279 -7.1720 -7.1720 -7.1697 -7.1697 -7.0227 -7.0227 -7.0151 -7.0151 -6.9062 -6.9062 -3.9542 -3.9542 -2.4524 -2.4524 -2.4468 -2.4468 -1.2129 -1.2129 0.7750 0.7750 0.7973 0.7973 1.1325 1.1325 1.3533 1.3533 1.4881 1.4881 1.4902 1.4902 2.1847 2.1847 2.2257 2.2257 2.3951 2.3951 3.0526 3.0526 3.1078 3.1078 3.1766 3.1766 3.2356 3.2356 3.3304 3.3304 3.3431 3.3431 4.7295 4.7295 4.7364 4.7364 5.1173 5.1173 5.4553 5.4553 5.5627 5.5627 6.2911 6.2911 6.6835 6.6835 7.2085 7.2085 7.3869 7.3869 7.4966 7.4966 7.6775 7.6790 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 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 0.1773 ( 3609 PWs) bands (ev): -9.3698 -9.3698 -9.0497 -9.0497 -7.9008 -7.9008 -7.1928 -7.1928 -7.1698 -7.1698 -7.1663 -7.1663 -7.0247 -7.0247 -7.0186 -7.0186 -3.6748 -3.6748 -3.0190 -3.0190 -1.9242 -1.9242 -1.4428 -1.4428 0.9015 0.9015 0.9155 0.9155 1.2912 1.2912 1.3031 1.3031 1.3500 1.3500 1.5423 1.5423 1.6981 1.6981 2.1758 2.1758 2.5581 2.5581 2.9679 2.9679 3.1314 3.1314 3.1738 3.1738 3.3431 3.3431 3.3551 3.3551 3.7359 3.7359 4.6721 4.6721 4.7298 4.7298 4.8448 4.8448 5.1280 5.1280 5.2707 5.2707 6.6035 6.6035 6.9117 6.9117 7.1938 7.1938 7.6735 7.6735 7.8211 7.8211 8.1488 8.1498 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 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 0.1667-0.0000 ( 3589 PWs) bands (ev): -9.3929 -9.3924 -8.5886 -8.5876 -8.3800 -8.3785 -7.3113 -7.3107 -7.2336 -7.2303 -7.1177 -7.1163 -7.0566 -7.0525 -6.9100 -6.9059 -3.8282 -3.8261 -2.5185 -2.5032 -2.2353 -2.2339 -1.2943 -1.2664 0.5376 0.5491 0.7781 0.8523 1.1983 1.2777 1.3660 1.3896 1.3948 1.4134 1.5300 1.5458 1.9024 1.9333 2.2782 2.3334 2.5185 2.6037 2.7156 2.7412 2.9263 2.9666 3.0846 3.1393 3.2181 3.2536 3.3050 3.3339 3.8570 3.8630 4.4270 4.4619 4.7026 4.7151 4.8548 4.8905 5.0800 5.2148 5.2582 5.4230 6.6168 6.6578 7.0198 7.0223 7.5083 7.5682 7.7730 7.8018 7.8851 7.9079 7.9574 7.9726 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 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 0.1667 0.1773 ( 3593 PWs) bands (ev): -9.2868 -9.2863 -8.9791 -8.9785 -7.9028 -7.9019 -7.3383 -7.3359 -7.2619 -7.2587 -7.1454 -7.1429 -7.0961 -7.0928 -7.0304 -7.0253 -3.5774 -3.5760 -2.9642 -2.9589 -1.8508 -1.8395 -1.4532 -1.4323 0.6242 0.6641 0.8662 0.8863 0.9687 1.0446 1.1837 1.2037 1.4978 1.6203 1.7266 1.8219 1.8996 1.9751 2.1540 2.1706 2.5595 2.6528 2.7085 2.7842 2.9569 2.9855 3.0357 3.0698 3.2214 3.2573 3.3115 3.3496 3.8433 3.8970 4.1330 4.1751 4.6255 4.6877 4.9106 4.9465 5.1370 5.1861 5.4176 5.4680 6.7879 6.8537 7.1754 7.2164 7.4072 7.4818 7.7516 7.8072 8.1175 8.1317 8.2601 8.2857 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 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 0.3333-0.0000 ( 3606 PWs) bands (ev): -9.1492 -9.1483 -8.5651 -8.5642 -8.2296 -8.2266 -7.5624 -7.5615 -7.4922 -7.4886 -7.3102 -7.3071 -7.0381 -7.0301 -6.9337 -6.9257 -3.5063 -3.4989 -2.7287 -2.7076 -1.8123 -1.8052 -1.4087 -1.3788 0.4057 0.4089 0.7977 0.8435 1.0201 1.1223 1.2188 1.2486 1.4114 1.4759 1.5814 1.6321 1.7041 1.7251 2.1983 2.2332 2.3617 2.4190 2.5400 2.6304 2.7221 2.7681 3.0817 3.0958 3.4063 3.4236 3.4707 3.5473 4.0151 4.0950 4.1522 4.2381 4.3767 4.4071 4.5789 4.6903 4.9708 5.0488 5.2265 5.2591 7.0616 7.1335 7.7540 7.7809 8.0026 8.0522 8.1537 8.1815 8.3616 8.3836 8.8518 8.8621 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 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 0.3333 0.1773 ( 3593 PWs) bands (ev): -9.0607 -9.0597 -8.8069 -8.8060 -8.0145 -8.0137 -7.6271 -7.6237 -7.4366 -7.4316 -7.2421 -7.2381 -7.0718 -7.0676 -7.0307 -7.0270 -3.3623 -3.3587 -2.9559 -2.9460 -1.6325 -1.6239 -1.4440 -1.4208 0.4183 0.4455 0.6487 0.6828 0.9276 0.9609 1.0341 1.0413 1.5947 1.6781 1.8644 1.8684 1.9369 2.0041 2.1820 2.3060 2.3778 2.4721 2.5716 2.5965 2.7438 2.7703 2.8382 2.8707 3.2714 3.3129 3.3658 3.4218 3.9027 3.9965 4.0798 4.1457 4.3560 4.3995 4.6670 4.7829 5.0767 5.1790 5.3203 5.3435 7.2517 7.3266 7.7103 7.7308 7.8266 7.9151 8.1404 8.2345 8.5044 8.5744 8.8908 8.9488 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 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 ( 3604 PWs) bands (ev): -8.8711 -8.8711 -8.7377 -8.7377 -8.0531 -8.0531 -7.7344 -7.7344 -7.5898 -7.5898 -7.4554 -7.4554 -6.9964 -6.9964 -6.9592 -6.9592 -3.1637 -3.1637 -3.0058 -3.0058 -1.5377 -1.5377 -1.5031 -1.5031 0.5044 0.5044 0.5551 0.5551 1.2227 1.2227 1.2878 1.2878 1.3686 1.3686 1.4890 1.4890 1.8032 1.8032 1.8723 1.8723 2.3624 2.3624 2.5212 2.5212 2.6337 2.6337 2.9548 2.9548 3.5134 3.5134 3.6745 3.6745 3.9718 3.9718 4.2222 4.2222 4.4264 4.4264 4.4973 4.4973 5.0860 5.0860 5.3090 5.3090 7.3387 7.3387 7.7866 7.7866 8.1403 8.1403 8.4148 8.4148 8.6054 8.6054 8.8881 8.8881 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 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 0.1773 ( 3614 PWs) bands (ev): -8.8512 -8.8510 -8.7277 -8.7275 -8.1596 -8.1584 -7.8327 -7.8310 -7.4311 -7.4279 -7.3122 -7.3072 -7.0521 -7.0486 -7.0323 -7.0299 -3.1921 -3.1920 -3.0415 -3.0410 -1.4660 -1.4656 -1.4488 -1.4480 0.4345 0.4369 0.4775 0.4861 0.9861 0.9923 1.0155 1.0264 1.5864 1.6011 1.6950 1.7019 2.0491 2.0682 2.1676 2.2104 2.2930 2.3453 2.4266 2.4444 2.5609 2.5744 2.8561 2.8588 3.5334 3.5531 3.6031 3.6157 4.0407 4.0818 4.1691 4.1900 4.3222 4.3449 4.4208 4.4297 4.9696 4.9711 5.1144 5.1248 7.5793 7.6053 8.0315 8.0991 8.1907 8.2005 8.3145 8.3293 8.7316 8.8083 8.9340 8.9580 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 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 = 0.1667 0.1667-0.0000 ( 3603 PWs) bands (ev): -9.3075 -9.3068 -8.5400 -8.5384 -8.3418 -8.3398 -7.3581 -7.3547 -7.2980 -7.2953 -7.1946 -7.1932 -7.1489 -7.1458 -6.9222 -6.9175 -3.7330 -3.7292 -2.3610 -2.3512 -2.3295 -2.3198 -1.4384 -1.4089 0.5354 0.5386 0.8532 0.9182 1.1009 1.1192 1.1821 1.2101 1.3317 1.3603 1.7239 1.7392 1.9361 2.0090 2.0451 2.1223 2.6040 2.6501 2.7869 2.8160 2.8481 2.8543 3.1046 3.1545 3.2346 3.2788 3.6834 3.7274 3.8086 3.8530 4.1954 4.3167 4.6793 4.7050 4.7230 4.7651 4.9214 5.0571 5.3279 5.3408 6.8678 6.8955 7.1449 7.1609 7.5109 7.5359 7.9122 7.9502 8.1861 8.1975 8.2595 8.2771 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 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 = 0.1667 0.1667 0.1773 ( 3594 PWs) bands (ev): -9.2053 -9.2045 -8.9100 -8.9091 -7.9060 -7.9046 -7.4177 -7.4165 -7.2932 -7.2895 -7.1968 -7.1921 -7.1533 -7.1496 -7.0647 -7.0633 -3.5035 -3.5018 -2.9098 -2.9071 -1.8633 -1.8471 -1.5330 -1.5086 0.5579 0.5708 0.8055 0.8315 0.9124 0.9553 1.1868 1.2218 1.5826 1.5918 1.9101 1.9170 1.9914 2.0283 2.0544 2.1112 2.4851 2.5267 2.6396 2.6913 2.7702 2.7809 3.0102 3.0258 3.2593 3.2865 3.5056 3.5356 3.9711 3.9876 4.0650 4.1058 4.7752 4.8036 5.0526 5.0690 5.1264 5.1567 5.3523 5.3678 6.8343 6.8831 7.1764 7.2132 7.4882 7.5402 7.6677 7.6746 8.3845 8.4020 8.4940 8.5096 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 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 = 0.1667 0.3333-0.0000 ( 3597 PWs) bands (ev): -9.0684 -9.0674 -8.5094 -8.5073 -8.2104 -8.2071 -7.5802 -7.5767 -7.5209 -7.5180 -7.3172 -7.3132 -7.1544 -7.1480 -6.9735 -6.9672 -3.4723 -3.4640 -2.6342 -2.6152 -2.0396 -2.0255 -1.6460 -1.6209 0.5048 0.5201 0.7981 0.8571 0.9918 1.0322 1.1149 1.1454 1.2448 1.2824 1.6105 1.6812 1.9530 1.9874 2.0912 2.1100 2.5291 2.5436 2.7989 2.8125 2.8764 2.9350 3.0148 3.0853 3.4616 3.5133 3.6711 3.7183 4.2042 4.2287 4.2625 4.2997 4.3661 4.4092 4.4981 4.5943 5.0235 5.0647 5.1938 5.2125 7.1691 7.2504 7.5375 7.5583 7.9643 7.9963 8.0645 8.1003 8.5100 8.5352 9.0463 9.0689 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 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 = 0.1667 0.3333 0.1773 ( 3595 PWs) bands (ev): -8.9833 -8.9823 -8.7423 -8.7410 -8.0022 -8.0015 -7.6576 -7.6551 -7.4401 -7.4346 -7.2989 -7.2949 -7.1526 -7.1474 -7.0623 -7.0601 -3.3351 -3.3299 -2.9095 -2.9031 -1.8284 -1.8145 -1.6509 -1.6294 0.4225 0.4355 0.5791 0.6011 1.0833 1.1124 1.1263 1.1458 1.5121 1.5503 1.6348 1.6502 2.0638 2.0876 2.2011 2.2494 2.3690 2.4276 2.6503 2.6949 2.7217 2.7473 2.9694 3.0444 3.4595 3.5106 3.6517 3.6805 4.1151 4.1615 4.2023 4.2423 4.5132 4.5865 4.8085 4.9402 5.0092 5.1124 5.2462 5.2788 7.1205 7.1812 7.4854 7.4997 7.7899 7.8410 7.8947 7.9445 8.6754 8.6954 8.9967 9.0094 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 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 = 0.1667-0.5000 0.0000 ( 3612 PWs) bands (ev): -8.7964 -8.7958 -8.6715 -8.6705 -8.0529 -8.0528 -7.7809 -7.7801 -7.5633 -7.5613 -7.4411 -7.4383 -7.0957 -7.0923 -7.0273 -7.0239 -3.1519 -3.1469 -2.9739 -2.9689 -1.8268 -1.8110 -1.7880 -1.7716 0.6080 0.6173 0.6878 0.7008 0.9932 1.0110 1.0175 1.0417 1.3832 1.4169 1.4525 1.4808 2.0117 2.0483 2.0679 2.0838 2.3675 2.3837 2.6089 2.6301 2.9546 3.1040 3.1099 3.2517 3.6595 3.6922 3.7572 3.7880 3.9169 3.9482 4.0695 4.1855 4.5108 4.5664 4.5899 4.6475 5.0941 5.1147 5.2682 5.2843 7.3310 7.3950 7.8203 7.8439 7.9408 8.0099 8.1226 8.1382 8.8315 8.8641 9.0977 9.1274 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 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 = 0.1667-0.5000 0.1773 ( 3588 PWs) bands (ev): -8.7784 -8.7777 -8.6623 -8.6613 -8.1374 -8.1363 -7.8390 -7.8375 -7.4585 -7.4546 -7.3529 -7.3482 -7.1223 -7.1182 -7.0732 -7.0694 -3.1821 -3.1776 -3.0161 -3.0118 -1.7815 -1.7711 -1.6924 -1.6817 0.4199 0.4251 0.5030 0.5112 1.0645 1.0702 1.0715 1.0830 1.4796 1.4989 1.5706 1.6073 2.0093 2.0543 2.1415 2.1858 2.4074 2.4318 2.5531 2.6040 2.9098 2.9970 3.0398 3.1142 3.7317 3.7713 3.7991 3.8143 4.0820 4.1712 4.2428 4.3114 4.3858 4.4291 4.5388 4.5794 4.9690 4.9740 5.0780 5.0977 7.4186 7.4647 7.8792 7.9017 7.9830 8.0330 8.0986 8.1345 8.8608 8.9046 9.0938 9.1149 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 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 = 0.3333 0.3333-0.0000 ( 3593 PWs) bands (ev): -8.8454 -8.8441 -8.3791 -8.3770 -8.2136 -8.2109 -7.7510 -7.7478 -7.4695 -7.4672 -7.3697 -7.3655 -7.3270 -7.3220 -7.0773 -7.0708 -3.3103 -3.3002 -2.5164 -2.5065 -2.4530 -2.4432 -2.0433 -2.0247 0.6198 0.6663 0.7590 0.7817 0.8089 0.8320 0.8988 0.9597 1.3008 1.3322 1.7030 1.7794 1.8445 1.9188 2.3320 2.3486 2.5967 2.6760 2.8254 2.8820 2.9540 3.0192 3.3764 3.5163 3.7586 3.8317 3.9953 4.0832 4.2056 4.2308 4.3543 4.3621 4.6207 4.6704 4.8702 4.8812 4.9585 4.9792 5.2534 5.2610 7.0567 7.0690 7.3647 7.3902 7.6958 7.7503 7.8450 7.9184 9.1255 9.1461 9.1983 9.2243 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 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 = 0.3333 0.3333 0.1773 ( 3591 PWs) bands (ev): -8.7751 -8.7737 -8.5763 -8.5747 -8.0436 -8.0426 -7.7898 -7.7879 -7.4943 -7.4908 -7.3524 -7.3475 -7.2723 -7.2713 -7.1261 -7.1215 -3.2171 -3.2090 -2.8544 -2.8514 -2.1793 -2.1660 -2.0006 -1.9838 0.3612 0.3649 0.4402 0.4474 0.9050 0.9231 1.0758 1.0992 1.5391 1.5667 1.7549 1.7645 2.2177 2.2653 2.3331 2.3888 2.4906 2.4965 2.7058 2.7802 2.9400 2.9962 3.1805 3.2548 3.8623 3.9031 4.0444 4.0742 4.2588 4.3035 4.3864 4.4349 4.6979 4.7301 4.7967 4.8400 5.0957 5.1198 5.1810 5.1973 6.9594 7.0026 7.3316 7.3615 7.6320 7.6924 7.8169 7.8491 9.0303 9.0576 9.1511 9.1681 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 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 = 0.3333-0.5000 0.0000 ( 3588 PWs) bands (ev): -8.5891 -8.5880 -8.4929 -8.4912 -8.1069 -8.1065 -7.9189 -7.9172 -7.5161 -7.5137 -7.4008 -7.3962 -7.2778 -7.2743 -7.1722 -7.1683 -3.0617 -3.0542 -2.8714 -2.8644 -2.3287 -2.3163 -2.2895 -2.2783 0.6337 0.6396 0.6797 0.6885 0.9220 0.9518 0.9654 0.9927 1.1853 1.1950 1.4249 1.4300 2.0756 2.1286 2.2590 2.3244 2.7203 2.7520 2.8411 2.9079 3.2749 3.3486 3.3977 3.4562 3.9629 4.0533 4.1270 4.2233 4.2452 4.2730 4.3205 4.3430 4.8048 4.8557 4.9145 4.9644 5.2051 5.2300 5.2423 5.2593 6.9494 6.9775 7.4179 7.4446 7.4486 7.4631 7.6697 7.7273 9.0331 9.0549 9.2809 9.3105 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 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 = 0.3333-0.5000 0.1773 ( 3592 PWs) bands (ev): -8.5774 -8.5762 -8.4869 -8.4853 -8.1387 -8.1377 -7.9227 -7.9214 -7.5207 -7.5171 -7.3917 -7.3868 -7.2615 -7.2590 -7.1730 -7.1691 -3.0834 -3.0763 -2.8968 -2.8898 -2.3061 -2.2950 -2.1865 -2.1750 0.3534 0.3575 0.3911 0.3943 0.7403 0.7494 0.8438 0.8599 1.7015 1.7111 1.8384 1.8567 2.3873 2.4054 2.4953 2.5468 2.5987 2.6358 2.7345 2.7855 3.0815 3.1810 3.2145 3.2882 4.0853 4.1490 4.2141 4.2781 4.3373 4.3890 4.4011 4.4354 4.6656 4.6901 4.7779 4.8162 4.9832 5.0223 5.0350 5.0781 7.0511 7.1109 7.5047 7.5461 7.5973 7.6204 7.8190 7.8423 9.0409 9.0643 9.2614 9.2990 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 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 ( 3596 PWs) bands (ev): -8.3315 -8.3315 -8.3311 -8.3311 -8.2933 -8.2933 -8.0613 -8.0613 -7.5008 -7.5008 -7.3469 -7.3469 -7.3445 -7.3445 -7.2743 -7.2743 -2.8820 -2.8820 -2.6827 -2.6827 -2.6812 -2.6812 -2.6333 -2.6333 0.7154 0.7154 0.7173 0.7173 0.7451 0.7451 0.7459 0.7459 1.4499 1.4499 1.7635 1.7635 1.7827 1.7827 1.9126 1.9126 3.0240 3.0240 3.2795 3.2795 3.3103 3.3103 3.4587 3.4587 4.3183 4.3183 4.4337 4.4337 4.5119 4.5119 4.5667 4.5667 5.0536 5.0536 5.1929 5.1929 5.2456 5.2456 5.3318 5.3318 6.5849 6.5849 7.0967 7.0967 7.1077 7.1077 7.3622 7.3622 8.8738 8.8738 9.2523 9.2543 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 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 0.1773 ( 3612 PWs) bands (ev): -8.3312 -8.3312 -8.3294 -8.3294 -8.2944 -8.2944 -8.0499 -8.0499 -7.5336 -7.5336 -7.3501 -7.3501 -7.3459 -7.3459 -7.2534 -7.2534 -2.8955 -2.8955 -2.6610 -2.6610 -2.6562 -2.6562 -2.5730 -2.5730 0.3598 0.3598 0.4466 0.4466 0.4717 0.4717 0.5568 0.5568 2.0350 2.0350 2.2774 2.2774 2.3408 2.3408 2.4577 2.4577 2.8014 2.8014 3.0378 3.0378 3.0734 3.0734 3.2126 3.2126 4.3626 4.3626 4.4787 4.4787 4.5519 4.5519 4.6162 4.6162 4.7520 4.7520 4.8906 4.8906 4.9790 4.9790 5.0225 5.0225 6.9070 6.9070 7.3643 7.3643 7.3830 7.3830 7.6796 7.6796 8.8433 8.8433 9.2572 9.2573 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 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 = 0.3333 0.1667-0.0000 ( 3597 PWs) bands (ev): -9.0692 -9.0681 -8.4998 -8.4994 -8.2247 -8.2221 -7.5941 -7.5912 -7.4694 -7.4680 -7.3429 -7.3398 -7.1620 -7.1545 -6.9716 -6.9639 -3.4609 -3.4526 -2.6626 -2.6436 -2.0088 -1.9952 -1.6622 -1.6371 0.5094 0.5212 0.8324 0.8870 0.9864 1.0163 1.1022 1.1329 1.2394 1.2778 1.6058 1.6774 1.9389 1.9807 2.0880 2.1210 2.6490 2.6617 2.7515 2.7610 2.7889 2.8604 3.0115 3.1032 3.4860 3.5082 3.6296 3.6947 4.1498 4.1914 4.2966 4.3455 4.3715 4.4325 4.5352 4.6319 5.0345 5.0678 5.1771 5.1983 7.1751 7.2410 7.6415 7.6579 7.8117 7.8704 8.0538 8.1139 8.5686 8.5950 9.0240 9.0378 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 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 = 0.3333 0.1667-0.1773 ( 3595 PWs) bands (ev): -8.9842 -8.9831 -8.7403 -8.7391 -8.0066 -8.0056 -7.6567 -7.6540 -7.4348 -7.4310 -7.2951 -7.2905 -7.1577 -7.1504 -7.0657 -7.0621 -3.3271 -3.3220 -2.9184 -2.9109 -1.8329 -1.8188 -1.6489 -1.6281 0.4323 0.4415 0.5970 0.6129 1.0678 1.0921 1.1293 1.1546 1.4760 1.5064 1.6681 1.6923 2.0289 2.0764 2.2254 2.2805 2.4289 2.4734 2.5875 2.6285 2.6829 2.7724 2.9620 3.0194 3.4867 3.5259 3.6342 3.6754 4.1055 4.1671 4.2173 4.2652 4.5482 4.5762 4.7993 4.9338 4.9907 5.0928 5.2647 5.2915 7.1389 7.1759 7.4869 7.5040 7.7310 7.8092 7.8980 7.9667 8.6629 8.6909 9.0776 9.1036 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 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 5.9516 ev ! total energy = -213.85445106 Ry Harris-Foulkes estimate = -213.85445106 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 20.40770844 Ry hartree contribution = 18.70523484 Ry xc contribution = -78.28782014 Ry ewald contribution = -174.67957420 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file GeSe2.save init_run : 4.99s CPU 16.60s WALL ( 1 calls) electrons : 92.78s CPU 95.03s WALL ( 1 calls) Called by init_run: wfcinit : 2.45s CPU 4.72s WALL ( 1 calls) potinit : 0.43s CPU 1.66s WALL ( 1 calls) Called by electrons: c_bands : 81.87s CPU 82.47s WALL ( 12 calls) sum_band : 9.40s CPU 9.67s WALL ( 12 calls) v_of_rho : 0.21s CPU 1.04s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.19s CPU 0.65s WALL ( 12 calls) newd : 0.77s CPU 0.96s WALL ( 12 calls) mix_rho : 0.67s CPU 1.21s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.17s WALL ( 550 calls) cegterg : 80.22s CPU 80.65s WALL ( 264 calls) Called by sum_band: sum_band:bec : 0.83s CPU 0.89s WALL ( 264 calls) addusdens : 0.23s CPU 0.25s WALL ( 12 calls) Called by *egterg: h_psi : 35.37s CPU 36.88s WALL ( 1024 calls) s_psi : 3.59s CPU 3.65s WALL ( 1024 calls) g_psi : 0.05s CPU 0.07s WALL ( 738 calls) cdiaghg : 26.43s CPU 26.32s WALL ( 980 calls) cegterg:over : 6.84s CPU 6.67s WALL ( 738 calls) cegterg:upda : 1.14s CPU 1.32s WALL ( 738 calls) cegterg:last : 0.74s CPU 0.80s WALL ( 264 calls) Called by h_psi: h_psi:vloc : 25.86s CPU 26.26s WALL ( 1024 calls) h_psi:vnl : 9.44s CPU 10.51s WALL ( 1024 calls) add_vuspsi : 2.81s CPU 3.04s WALL ( 1024 calls) General routines calbec : 9.16s CPU 9.92s WALL ( 1288 calls) fft : 0.72s CPU 1.49s WALL ( 366 calls) ffts : 0.04s CPU 0.11s WALL ( 96 calls) fftw : 29.65s CPU 30.06s WALL ( 236620 calls) interpolate : 0.10s CPU 0.23s WALL ( 96 calls) Parallel routines fft_scatter : 23.24s CPU 23.71s WALL ( 237082 calls) PWSCF : 1m44.04s CPU 2m32.81s WALL This run was terminated on: 14: 4:13 20Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=