Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:34:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 218 192 51 9348 7695 1089 Max 219 193 52 9351 7719 1093 Sum 7849 6913 1863 336589 277493 39301 bravais-lattice index = 14 lattice parameter (alat) = 23.4723 a.u. unit-cell volume = 8114.4975 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 182.0000 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)= 23.472275 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.592365 celldm(5)= -0.592365 celldm(6)= 0.184730 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.184730 0.982789 0.000000 ) a(3) = ( -0.592365 -0.491395 0.638463 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.187965 0.783131 ) b(2) = ( 0.000000 1.017512 0.783131 ) b(3) = ( 0.000000 0.000000 1.566262 ) PseudoPot. # 1 for Ge read from file: /users/gautes/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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) S 6.00 32.06500 S( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( -1 -1 -1 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3192315 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E 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 = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3915654), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7831308), wk = 0.0277778 k( 4) = ( 0.0000000 0.3391707 0.2610436), wk = 0.0555556 k( 5) = ( 0.0000000 0.3391707 0.6526090), wk = 0.0555556 k( 6) = ( 0.0000000 0.3391707 -0.5220872), wk = 0.0555556 k( 7) = ( 0.0000000 0.3391707 -0.1305218), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0626551 0.2610436), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0626551 0.6526090), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0626551 -0.5220872), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0626551 -0.1305218), wk = 0.0555556 k( 12) = ( 0.3333333 0.2765156 0.5220872), wk = 0.0555556 k( 13) = ( 0.3333333 0.2765156 0.9136526), wk = 0.0555556 k( 14) = ( 0.3333333 0.2765156 -0.2610436), wk = 0.0555556 k( 15) = ( 0.3333333 0.2765156 0.1305218), wk = 0.0555556 k( 16) = ( 0.3333333 -0.4018258 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.4018258 0.3915654), wk = 0.1111111 k( 18) = ( 0.3333333 -0.4018258 -0.7831308), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 336589 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 277493 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.56 Mb ( 1940, 154) NL pseudopotentials 9.71 Mb ( 970, 656) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.07 Mb ( 9351) G-vector shells 0.03 Mb ( 4142) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 18.23 Mb ( 1940, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 3.08 Mb ( 656, 2, 154) Arrays for rho mixing 4.27 Mb ( 34992, 8) Initial potential from superposition of free atoms starting charge 127.99387, renormalised to 128.00000 negative rho (up, down): 6.997E-05 0.000E+00 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 19.1 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.88E-04, avg # of iterations = 1.8 negative rho (up, down): 1.060E-04 0.000E+00 total cpu time spent up to now is 108.7 secs total energy = -429.41458905 Ry Harris-Foulkes estimate = -430.09069745 Ry estimated scf accuracy < 1.08396880 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-04, avg # of iterations = 2.7 negative rho (up, down): 9.665E-05 0.000E+00 total cpu time spent up to now is 159.9 secs total energy = -429.55523612 Ry Harris-Foulkes estimate = -430.03574834 Ry estimated scf accuracy < 0.93647886 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-04, avg # of iterations = 2.0 negative rho (up, down): 9.464E-05 0.000E+00 total cpu time spent up to now is 205.7 secs total energy = -429.77393180 Ry Harris-Foulkes estimate = -429.81586846 Ry estimated scf accuracy < 0.08703840 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-05, avg # of iterations = 7.6 negative rho (up, down): 1.005E-04 0.000E+00 total cpu time spent up to now is 263.0 secs total energy = -429.79661034 Ry Harris-Foulkes estimate = -429.79906181 Ry estimated scf accuracy < 0.00571303 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-06, avg # of iterations = 9.6 negative rho (up, down): 1.034E-04 0.000E+00 total cpu time spent up to now is 328.5 secs total energy = -429.79793822 Ry Harris-Foulkes estimate = -429.79823136 Ry estimated scf accuracy < 0.00056591 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-07, avg # of iterations = 2.3 negative rho (up, down): 1.036E-04 0.000E+00 total cpu time spent up to now is 375.3 secs total energy = -429.79808288 Ry Harris-Foulkes estimate = -429.79809231 Ry estimated scf accuracy < 0.00002419 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 2.6 negative rho (up, down): 1.036E-04 0.000E+00 total cpu time spent up to now is 423.6 secs total energy = -429.79809053 Ry Harris-Foulkes estimate = -429.79809179 Ry estimated scf accuracy < 0.00000339 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 2.5 negative rho (up, down): 1.036E-04 0.000E+00 total cpu time spent up to now is 471.3 secs total energy = -429.79809154 Ry Harris-Foulkes estimate = -429.79809172 Ry estimated scf accuracy < 0.00000057 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-10, avg # of iterations = 2.0 negative rho (up, down): 1.037E-04 0.000E+00 total cpu time spent up to now is 517.1 secs total energy = -429.79809168 Ry Harris-Foulkes estimate = -429.79809168 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-11, avg # of iterations = 2.8 negative rho (up, down): 1.037E-04 0.000E+00 total cpu time spent up to now is 567.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 34633 PWs) bands (ev): -15.8854 -15.8854 -15.4007 -15.4007 -15.0836 -15.0836 -15.0782 -15.0782 -15.0756 -15.0756 -14.3971 -14.3971 -14.3196 -14.3196 -14.3191 -14.3191 -13.7710 -13.7710 -13.7508 -13.7508 -13.6668 -13.6668 -13.5679 -13.5679 -13.5612 -13.5612 -13.5051 -13.5051 -13.4930 -13.4930 -13.4699 -13.4699 -9.9988 -9.9988 -9.9259 -9.9259 -9.9221 -9.9221 -8.7722 -8.7722 -8.7675 -8.7675 -8.6402 -8.6402 -7.8170 -7.8170 -7.5428 -7.5428 -6.5451 -6.5451 -6.1264 -6.1264 -6.0568 -6.0568 -6.0315 -6.0315 -5.6983 -5.6983 -5.6775 -5.6775 -5.1968 -5.1968 -5.1642 -5.1642 -5.0309 -5.0309 -5.0112 -5.0112 -4.8775 -4.8775 -4.7391 -4.7391 -4.7382 -4.7382 -4.6021 -4.6021 -4.5996 -4.5996 -4.5477 -4.5477 -4.4736 -4.4736 -4.3306 -4.3306 -3.9327 -3.9327 -3.7388 -3.7388 -3.7080 -3.7080 -3.5451 -3.5451 -3.5166 -3.5166 -3.3534 -3.3534 -3.0503 -3.0503 -2.8915 -2.8915 -2.8441 -2.8441 -2.8152 -2.8152 -2.7342 -2.7342 -2.6867 -2.6867 -2.6629 -2.6629 -2.5262 -2.5262 -2.4914 -2.4914 -2.4908 -2.4908 -2.3145 -2.3145 -2.3106 -2.3106 -2.1736 -2.1736 -2.0903 -2.0903 -2.0118 -2.0118 -2.0009 -2.0009 0.4094 0.4094 0.6146 0.6146 0.6228 0.6228 0.6834 0.6834 1.3320 1.3320 1.3528 1.3528 1.5769 1.5769 1.9024 1.9024 1.9220 1.9220 2.1139 2.1139 2.3027 2.3027 2.3091 2.3091 2.6778 2.6778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3916 ( 34714 PWs) bands (ev): -15.8435 -15.8434 -15.5410 -15.5408 -15.0881 -15.0869 -15.0839 -15.0824 -14.9049 -14.9047 -14.4206 -14.4202 -14.3643 -14.3641 -14.3156 -14.3152 -13.7507 -13.7477 -13.7260 -13.7230 -13.6665 -13.6620 -13.6046 -13.6025 -13.5626 -13.5571 -13.5113 -13.5094 -13.5062 -13.5007 -13.4864 -13.4856 -9.9589 -9.9563 -9.9008 -9.8993 -9.7992 -9.7983 -9.0441 -9.0431 -8.7985 -8.7965 -8.7055 -8.7021 -7.6437 -7.6432 -7.5226 -7.5221 -6.4668 -6.4540 -6.1488 -6.1472 -5.9786 -5.9744 -5.9195 -5.9051 -5.7854 -5.7832 -5.7538 -5.7422 -5.2773 -5.2690 -5.1644 -5.1454 -5.1242 -5.1219 -4.9842 -4.9839 -4.9536 -4.9349 -4.8861 -4.8808 -4.7571 -4.7480 -4.7297 -4.7201 -4.5607 -4.5406 -4.4475 -4.4383 -4.2754 -4.2521 -4.2479 -4.2421 -3.8376 -3.8345 -3.8144 -3.8121 -3.7708 -3.7613 -3.5590 -3.5579 -3.5456 -3.5418 -3.4396 -3.4357 -2.9578 -2.9508 -2.9244 -2.9215 -2.9006 -2.8848 -2.8026 -2.7984 -2.7732 -2.7641 -2.6310 -2.6264 -2.6152 -2.6033 -2.5555 -2.5430 -2.5174 -2.5099 -2.4943 -2.4778 -2.2965 -2.2910 -2.2787 -2.2757 -2.1621 -2.1570 -2.1136 -2.1021 -2.0468 -2.0430 -2.0347 -2.0336 0.4683 0.4782 0.6848 0.6874 0.7672 0.7679 0.8162 0.8183 1.2389 1.2402 1.2672 1.2839 1.5581 1.5604 1.6536 1.6736 1.7985 1.8029 2.1686 2.1795 2.2075 2.2110 2.4061 2.4190 2.6695 2.7025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7831 ( 34730 PWs) bands (ev): -15.7224 -15.7224 -15.7222 -15.7222 -15.0912 -15.0912 -15.0893 -15.0893 -14.6387 -14.6387 -14.6386 -14.6386 -14.3279 -14.3279 -14.3277 -14.3277 -13.6900 -13.6900 -13.6877 -13.6877 -13.6767 -13.6767 -13.6753 -13.6753 -13.5403 -13.5403 -13.5336 -13.5336 -13.5082 -13.5082 -13.5066 -13.5066 -9.8916 -9.8916 -9.8889 -9.8889 -9.4768 -9.4768 -9.4759 -9.4759 -8.8013 -8.8013 -8.7977 -8.7977 -7.5127 -7.5127 -7.5116 -7.5116 -6.2354 -6.2354 -6.2055 -6.2055 -5.9622 -5.9622 -5.9380 -5.9380 -5.7500 -5.7500 -5.7362 -5.7362 -5.3860 -5.3860 -5.3607 -5.3607 -5.0502 -5.0502 -5.0373 -5.0373 -4.9065 -4.9065 -4.9050 -4.9050 -4.8353 -4.8353 -4.8268 -4.8268 -4.4128 -4.4128 -4.3938 -4.3938 -4.1592 -4.1592 -4.1530 -4.1530 -3.8699 -3.8699 -3.8480 -3.8480 -3.6417 -3.6417 -3.6412 -3.6412 -3.5687 -3.5687 -3.5661 -3.5661 -2.9507 -2.9507 -2.9503 -2.9503 -2.8321 -2.8321 -2.8138 -2.8138 -2.6956 -2.6956 -2.6850 -2.6850 -2.5836 -2.5836 -2.5725 -2.5725 -2.5112 -2.5112 -2.4956 -2.4956 -2.2178 -2.2178 -2.2100 -2.2100 -2.1674 -2.1674 -2.1612 -2.1612 -2.0803 -2.0803 -2.0779 -2.0779 0.6471 0.6471 0.6568 0.6568 1.0466 1.0466 1.0616 1.0616 1.1864 1.1864 1.1914 1.1914 1.2720 1.2720 1.2794 1.2794 1.9624 1.9624 1.9667 1.9667 2.4572 2.4572 2.4695 2.4695 2.6925 2.6928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3392 0.2610 ( 34682 PWs) bands (ev): -15.8368 -15.8368 -15.5576 -15.5576 -15.0872 -15.0858 -15.0784 -15.0769 -14.8914 -14.8913 -14.4396 -14.4390 -14.3539 -14.3536 -14.3131 -14.3129 -13.7610 -13.7606 -13.7210 -13.7153 -13.6668 -13.6607 -13.5960 -13.5937 -13.5678 -13.5643 -13.5268 -13.5231 -13.5030 -13.4996 -13.4782 -13.4765 -9.9521 -9.9502 -9.9032 -9.9012 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0.0000 0.0000 k = 0.0000 0.3392 0.6526 ( 34665 PWs) bands (ev): -15.7800 -15.7799 -15.6555 -15.6554 -15.0897 -15.0885 -15.0855 -15.0843 -14.7511 -14.7501 -14.5406 -14.5398 -14.3406 -14.3404 -14.3144 -14.3142 -13.7368 -13.7319 -13.7039 -13.6972 -13.6713 -13.6636 -13.6324 -13.6247 -13.5584 -13.5533 -13.5391 -13.5357 -13.5060 -13.5027 -13.4918 -13.4888 -9.9149 -9.9134 -9.8810 -9.8789 -9.6043 -9.6038 -9.3268 -9.3264 -8.8233 -8.8207 -8.7697 -8.7677 -7.5437 -7.5432 -7.5084 -7.5079 -6.3056 -6.2947 -6.1671 -6.1581 -5.9259 -5.9146 -5.8845 -5.8691 -5.8233 -5.8091 -5.7250 -5.7117 -5.4610 -5.4466 -5.3171 -5.3078 -5.0718 -5.0633 -5.0480 -5.0402 -4.9571 -4.9523 -4.9280 -4.9261 -4.7977 -4.7956 -4.7160 -4.7123 -4.5240 -4.5064 -4.4665 -4.4541 -4.0770 -4.0695 -4.0382 -4.0243 -3.9375 -3.9235 -3.8775 -3.8637 -3.7604 -3.7556 -3.6639 -3.6584 -3.5188 -3.5134 -3.4453 -3.4389 -2.9815 -2.9784 -2.9505 -2.9451 -2.8681 -2.8603 -2.8075 -2.7955 -2.7322 -2.7220 -2.6955 -2.6829 -2.6134 -2.6057 -2.5572 -2.5551 -2.5171 -2.5079 -2.4568 -2.4487 -2.2741 -2.2701 -2.2121 -2.2085 -2.1697 -2.1631 -2.1250 -2.1177 -2.0984 -2.0955 -2.0561 -2.0514 0.5588 0.5645 0.7588 0.7613 0.9337 0.9377 0.9818 0.9900 1.0641 1.0703 1.2952 1.3038 1.3872 1.3941 1.4350 1.4512 1.8608 1.8640 2.0593 2.0614 2.2892 2.3025 2.4662 2.4785 2.5876 2.5961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3392-0.5221 ( 34677 PWs) bands (ev): -15.8007 -15.8006 -15.6247 -15.6246 -15.0894 -15.0884 -15.0826 -15.0811 -14.7991 -14.7982 -14.4988 -14.4983 -14.3500 -14.3499 -14.3123 -14.3120 -13.7495 -13.7461 -13.6936 -13.6924 -13.6745 -13.6733 -13.6210 -13.6142 -13.5624 -13.5573 -13.5341 -13.5307 -13.5082 -13.5059 -13.4852 -13.4826 -9.9292 -9.9270 -9.8889 -9.8868 -9.6488 -9.6481 -9.2623 -9.2617 -8.8182 -8.8160 -8.7498 -8.7472 -7.5663 -7.5657 -7.5108 -7.5104 -6.3538 -6.3422 -6.1528 -6.1435 -5.9435 -5.9242 -5.8690 -5.8564 -5.8059 -5.7937 -5.7548 -5.7392 -5.4287 -5.4138 -5.2909 -5.2820 -5.0723 -5.0658 -5.0501 -5.0405 -4.9677 -4.9632 -4.9109 -4.9057 -4.7625 -4.7585 -4.7091 -4.7042 -4.5702 -4.5521 -4.4747 -4.4672 -4.1067 -4.0957 -4.0643 -4.0457 -3.9195 -3.9156 -3.8447 -3.8334 -3.7754 -3.7716 -3.6549 -3.6513 -3.5236 -3.5201 -3.4176 -3.4130 -2.9752 -2.9729 -2.9386 -2.9355 -2.8953 -2.8865 -2.8311 -2.8207 -2.7208 -2.7155 -2.6665 -2.6562 -2.6070 -2.6038 -2.5681 -2.5616 -2.5219 -2.5080 -2.4636 -2.4536 -2.2934 -2.2905 -2.2062 -2.2015 -2.1669 -2.1612 -2.1292 -2.1199 -2.0988 -2.0927 -2.0408 -2.0366 0.5316 0.5372 0.7594 0.7662 0.8660 0.8695 0.9475 0.9615 1.0660 1.0767 1.3317 1.3417 1.4404 1.4431 1.5037 1.5181 1.8105 1.8139 2.1064 2.1086 2.2475 2.2600 2.5018 2.5108 2.5558 2.5619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3392-0.1305 ( 34665 PWs) bands (ev): -15.8467 -15.8467 -15.5347 -15.5346 -15.0855 -15.0839 -15.0794 -15.0780 -14.9191 -14.9185 -14.4339 -14.4332 -14.3444 -14.3443 -14.3143 -14.3141 -13.7609 -13.7593 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1.7269 1.7694 1.7744 2.1345 2.1463 2.2386 2.2414 2.3931 2.4024 2.6845 2.6984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0627 0.2610 ( 34682 PWs) bands (ev): -15.8368 -15.8368 -15.5576 -15.5576 -15.0872 -15.0858 -15.0784 -15.0769 -14.8914 -14.8913 -14.4396 -14.4390 -14.3539 -14.3536 -14.3131 -14.3129 -13.7610 -13.7606 -13.7210 -13.7153 -13.6668 -13.6607 -13.5960 -13.5937 -13.5678 -13.5643 -13.5269 -13.5231 -13.5030 -13.4996 -13.4782 -13.4765 -9.9521 -9.9503 -9.9032 -9.9012 -9.7607 -9.7599 -9.0919 -9.0913 -8.8034 -8.8020 -8.7191 -8.7173 -7.6271 -7.6268 -7.5211 -7.5208 -6.4326 -6.4240 -6.1384 -6.1272 -6.0062 -5.9835 -5.8845 -5.8631 -5.7806 -5.7630 -5.7342 -5.7158 -5.3559 -5.3375 -5.2693 -5.2570 -5.0605 -5.0488 -5.0245 -5.0206 -4.9779 -4.9711 -4.8569 -4.8553 -4.7713 -4.7539 -4.6708 -4.6563 -4.5939 -4.5889 -4.5310 -4.5219 -4.1683 -4.1557 -4.1436 -4.1239 -3.8711 -3.8643 -3.8497 -3.8484 -3.7694 -3.7673 -3.6180 -3.6139 -3.5214 -3.5175 -3.3730 -3.3714 -2.9878 -2.9844 -2.9252 -2.9181 -2.9052 -2.8973 -2.8548 -2.8432 -2.7410 -2.7181 -2.6449 -2.6321 -2.6138 -2.6066 -2.5535 -2.5412 -2.5303 -2.5242 -2.4691 -2.4643 -2.3067 -2.3064 -2.2547 -2.2501 -2.1536 -2.1492 -2.1205 -2.1102 -2.0717 -2.0616 -2.0237 -2.0208 0.4685 0.4758 0.7384 0.7455 0.7603 0.7657 0.8713 0.8859 1.1023 1.1096 1.3475 1.3588 1.5754 1.5832 1.6644 1.6782 1.7470 1.7493 2.1537 2.1601 2.2179 2.2234 2.4242 2.4324 2.6516 2.6556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0627 0.6526 ( 34665 PWs) bands (ev): -15.7800 -15.7799 -15.6555 -15.6554 -15.0897 -15.0885 -15.0855 -15.0843 -14.7511 -14.7501 -14.5406 -14.5398 -14.3406 -14.3404 -14.3144 -14.3142 -13.7368 -13.7319 -13.7039 -13.6972 -13.6714 -13.6636 -13.6324 -13.6247 -13.5584 -13.5533 -13.5391 -13.5357 -13.5060 -13.5027 -13.4918 -13.4888 -9.9149 -9.9134 -9.8810 -9.8789 -9.6043 -9.6038 -9.3268 -9.3264 -8.8233 -8.8207 -8.7697 -8.7677 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0627-0.5221 ( 34677 PWs) bands (ev): -15.8007 -15.8006 -15.6247 -15.6246 -15.0894 -15.0884 -15.0826 -15.0811 -14.7991 -14.7982 -14.4988 -14.4983 -14.3500 -14.3499 -14.3123 -14.3120 -13.7495 -13.7461 -13.6936 -13.6924 -13.6745 -13.6733 -13.6210 -13.6142 -13.5624 -13.5573 -13.5341 -13.5307 -13.5082 -13.5059 -13.4852 -13.4826 -9.9292 -9.9270 -9.8889 -9.8868 -9.6488 -9.6481 -9.2623 -9.2617 -8.8182 -8.8160 -8.7498 -8.7472 -7.5663 -7.5657 -7.5108 -7.5104 -6.3538 -6.3422 -6.1528 -6.1435 -5.9435 -5.9242 -5.8690 -5.8564 -5.8059 -5.7937 -5.7548 -5.7392 -5.4287 -5.4138 -5.2909 -5.2820 -5.0723 -5.0658 -5.0501 -5.0405 -4.9677 -4.9632 -4.9109 -4.9057 -4.7625 -4.7585 -4.7091 -4.7042 -4.5702 -4.5521 -4.4747 -4.4672 -4.1067 -4.0957 -4.0643 -4.0457 -3.9195 -3.9156 -3.8447 -3.8334 -3.7753 -3.7716 -3.6549 -3.6513 -3.5236 -3.5201 -3.4176 -3.4130 -2.9752 -2.9729 -2.9386 -2.9355 -2.8953 -2.8865 -2.8311 -2.8207 -2.7208 -2.7155 -2.6665 -2.6562 -2.6070 -2.6038 -2.5681 -2.5616 -2.5219 -2.5080 -2.4636 -2.4536 -2.2934 -2.2905 -2.2062 -2.2015 -2.1669 -2.1612 -2.1292 -2.1199 -2.0988 -2.0927 -2.0408 -2.0366 0.5316 0.5372 0.7594 0.7662 0.8660 0.8695 0.9475 0.9615 1.0660 1.0767 1.3317 1.3417 1.4403 1.4431 1.5037 1.5181 1.8105 1.8139 2.1064 2.1086 2.2475 2.2600 2.5018 2.5108 2.5558 2.5620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0627-0.1305 ( 34665 PWs) bands (ev): -15.8467 -15.8467 -15.5347 -15.5346 -15.0855 -15.0839 -15.0794 -15.0780 -14.9191 -14.9185 -14.4339 -14.4332 -14.3444 -14.3443 -14.3143 -14.3141 -13.7609 -13.7593 -13.7336 -13.7295 -13.6635 -13.6589 -13.5894 -13.5872 -13.5677 -13.5640 -13.5262 -13.5229 -13.4969 -13.4938 -13.4786 -13.4770 -9.9533 -9.9521 -9.9040 -9.9022 -9.8060 -9.8053 -9.0216 -9.0212 -8.8007 -8.7992 -8.7195 -8.7183 -7.6498 -7.6497 -7.5252 -7.5249 -6.4526 -6.4451 -6.1364 -6.1290 -6.0100 -5.9904 -5.9259 -5.9068 -5.7486 -5.7322 -5.7191 -5.7021 -5.3280 -5.3092 -5.2794 -5.2656 -5.0510 -5.0414 -5.0189 -5.0126 -4.9554 -4.9412 -4.8728 -4.8582 -4.7856 -4.7716 -4.6466 -4.6327 -4.5853 -4.5743 -4.5502 -4.5386 -4.1917 -4.1808 -4.1703 -4.1575 -3.8872 -3.8848 -3.8248 -3.8233 -3.7694 -3.7662 -3.6054 -3.6022 -3.5112 -3.5083 -3.3642 -3.3636 -3.0056 -3.0007 -2.9213 -2.9097 -2.8932 -2.8888 -2.8485 -2.8412 -2.7509 -2.7311 -2.6498 -2.6413 -2.6232 -2.6155 -2.5417 -2.5364 -2.5188 -2.5079 -2.4767 -2.4697 -2.3044 -2.3027 -2.2770 -2.2734 -2.1567 -2.1539 -2.1120 -2.1037 -2.0526 -2.0448 -2.0253 -2.0217 0.4473 0.4544 0.7231 0.7265 0.7408 0.7469 0.8497 0.8593 1.1176 1.1220 1.3508 1.3605 1.5949 1.5999 1.7096 1.7269 1.7694 1.7744 2.1345 2.1463 2.2386 2.2414 2.3931 2.4024 2.6846 2.6983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2765 0.5221 ( 34633 PWs) bands (ev): -15.7696 -15.7695 -15.6694 -15.6694 -15.0896 -15.0880 -15.0867 -15.0864 -14.7278 -14.7268 -14.5619 -14.5609 -14.3357 -14.3355 -14.3162 -14.3162 -13.7236 -13.7203 -13.7146 -13.7111 -13.6653 -13.6580 -13.6372 -13.6309 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2.4464 2.6253 2.6342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2765 0.9137 ( 34651 PWs) bands (ev): -15.7474 -15.7473 -15.6958 -15.6957 -15.0915 -15.0895 -15.0888 -15.0885 -14.6839 -14.6833 -14.5966 -14.5961 -14.3336 -14.3335 -14.3215 -14.3215 -13.7046 -13.7044 -13.6970 -13.6963 -13.6765 -13.6695 -13.6589 -13.6527 -13.5470 -13.5426 -13.5364 -13.5329 -13.5080 -13.5057 -13.5027 -13.5023 -9.9009 -9.9005 -9.8818 -9.8797 -9.5323 -9.5321 -9.4182 -9.4177 -8.8143 -8.8117 -8.7854 -8.7846 -7.5219 -7.5215 -7.5082 -7.5076 -6.2636 -6.2554 -6.2101 -6.2003 -5.9137 -5.9114 -5.8921 -5.8840 -5.8117 -5.8055 -5.7455 -5.7417 -5.4210 -5.4073 -5.3344 -5.3262 -5.0737 -5.0722 -5.0448 -5.0396 -4.9544 -4.9542 -4.9214 -4.9208 -4.7895 -4.7890 -4.7441 -4.7436 -4.4946 -4.4764 -4.4752 -4.4503 -4.0733 -4.0615 -4.0553 -4.0349 -3.9296 -3.9166 -3.9047 -3.8963 -3.6932 -3.6880 -3.6392 -3.6332 -3.5550 -3.5509 -3.5312 -3.5231 -2.9715 -2.9664 -2.9440 -2.9385 -2.8444 -2.8425 -2.7797 -2.7702 -2.7182 -2.7168 -2.6892 -2.6814 -2.6231 -2.6204 -2.5838 -2.5777 -2.5082 -2.4981 -2.4609 -2.4572 -2.2386 -2.2348 -2.2154 -2.2113 -2.1758 -2.1696 -2.1381 -2.1344 -2.0909 -2.0876 -2.0717 -2.0703 0.6147 0.6201 0.7105 0.7134 0.9969 1.0022 1.0086 1.0199 1.1064 1.1160 1.2352 1.2362 1.3281 1.3296 1.3478 1.3555 1.9318 1.9340 2.0105 2.0120 2.3627 2.3745 2.4429 2.4451 2.6410 2.6470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2765-0.2610 ( 34674 PWs) bands (ev): -15.8014 -15.8013 -15.6257 -15.6255 -15.0837 -15.0829 -15.0813 -15.0809 -14.7979 -14.7966 -14.5251 -14.5241 -14.3229 -14.3226 -14.3110 -14.3109 -13.7516 -13.7493 -13.7399 -13.7375 -13.6489 -13.6435 -13.5992 -13.5947 -13.5714 -13.5680 -13.5535 -13.5523 -13.4902 -13.4874 -13.4819 -13.4807 -9.9038 -9.9026 -9.8809 -9.8794 -9.6891 -9.6880 -9.2109 -9.2103 -8.8320 -8.8303 -8.7980 -8.7967 -7.5612 -7.5610 -7.5147 -7.5145 -6.2921 -6.2891 -6.0920 -6.0884 -5.9738 -5.9698 -5.9078 -5.8994 -5.7384 -5.7360 -5.6535 -5.6455 -5.5433 -5.5371 -5.4153 -5.4044 -5.0727 -5.0722 -5.0580 -5.0550 -4.9406 -4.9385 -4.8922 -4.8801 -4.8436 -4.8429 -4.7300 -4.7259 -4.4768 -4.4669 -4.4552 -4.4424 -4.0500 -4.0411 -4.0362 -4.0252 -3.9060 -3.9045 -3.8698 -3.8675 -3.8249 -3.8239 -3.7070 -3.7033 -3.4338 -3.4304 -3.3395 -3.3360 -3.0224 -3.0166 -2.9715 -2.9699 -2.8914 -2.8844 -2.8298 -2.8182 -2.8034 -2.8014 -2.6641 -2.6560 -2.6016 -2.5961 -2.5834 -2.5801 -2.4680 -2.4665 -2.4467 -2.4439 -2.2763 -2.2738 -2.2690 -2.2677 -2.1393 -2.1386 -2.1256 -2.1214 -2.0654 -2.0643 -2.0538 -2.0529 0.4958 0.5006 0.8343 0.8343 0.9155 0.9194 0.9434 0.9456 1.0313 1.0381 1.3264 1.3362 1.4891 1.4929 1.5380 1.5557 1.7980 1.7983 2.0301 2.0320 2.2931 2.2994 2.3929 2.4021 2.6442 2.6531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2765 0.1305 ( 34663 PWs) bands (ev): -15.8098 -15.8097 -15.6127 -15.6126 -15.0813 -15.0808 -15.0794 -15.0790 -14.8177 -14.8169 -14.5199 -14.5193 -14.3139 -14.3138 -14.3102 -14.3102 -13.7589 -13.7576 -13.7474 -13.7461 -13.6441 -13.6411 -13.5850 -13.5822 -13.5747 -13.5725 -13.5601 -13.5600 -13.4863 -13.4846 -13.4773 -13.4767 -9.8924 -9.8912 -9.8840 -9.8831 -9.7281 -9.7271 -9.1536 -9.1530 -8.8318 -8.8309 -8.8200 -8.8189 -7.5693 -7.5691 -7.5178 -7.5176 -6.2925 -6.2912 -6.0424 -6.0418 -5.9926 -5.9870 -5.9410 -5.9375 -5.6756 -5.6721 -5.6328 -5.6290 -5.5580 -5.5559 -5.4859 -5.4763 -5.0810 -5.0801 -5.0690 -5.0670 -4.9012 -4.9011 -4.8747 -4.8693 -4.8417 -4.8400 -4.7744 -4.7725 -4.4569 -4.4487 -4.4370 -4.4323 -4.0564 -4.0526 -4.0396 -4.0331 -3.9117 -3.9112 -3.8478 -3.8435 -3.8250 -3.8237 -3.7250 -3.7225 -3.4064 -3.4045 -3.3060 -3.3044 -3.0449 -3.0416 -2.9509 -2.9489 -2.9178 -2.9131 -2.8572 -2.8539 -2.8055 -2.8016 -2.6467 -2.6395 -2.6040 -2.6024 -2.5933 -2.5901 -2.4576 -2.4563 -2.4436 -2.4431 -2.2817 -2.2806 -2.2763 -2.2760 -2.1455 -2.1452 -2.1154 -2.1129 -2.0582 -2.0558 -2.0494 -2.0486 0.4739 0.4765 0.8646 0.8657 0.9042 0.9084 0.9232 0.9245 1.0187 1.0231 1.3529 1.3595 1.5438 1.5465 1.5667 1.5783 1.7575 1.7578 2.0222 2.0234 2.3097 2.3125 2.3747 2.3803 2.6595 2.6606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4018-0.0000 ( 34660 PWs) bands (ev): -15.8114 -15.8113 -15.6057 -15.6056 -15.0901 -15.0885 -15.0872 -15.0854 -14.8165 -14.8164 -14.4815 -14.4812 -14.3528 -14.3527 -14.3162 -14.3157 -13.7338 -13.7304 -13.7109 -13.7072 -13.6686 -13.6632 -13.6302 -13.6267 -13.5580 -13.5515 -13.5176 -13.5151 -13.5089 -13.5073 -13.4954 -13.4942 -9.9321 -9.9294 -9.8905 -9.8885 -9.7106 -9.7097 -9.1910 -9.1900 -8.8093 -8.8067 -8.7434 -8.7396 -7.5783 -7.5774 -7.5127 -7.5120 -6.3991 -6.3808 -6.1562 -6.1437 -5.9509 -5.9487 -5.8881 -5.8833 -5.8152 -5.8015 -5.7698 -5.7585 -5.3205 -5.3104 -5.2665 -5.2378 -5.1049 -5.0969 -4.9902 -4.9733 -4.9649 -4.9627 -4.8891 -4.8889 -4.7927 -4.7834 -4.7776 -4.7683 -4.4974 -4.4741 -4.4209 -4.4086 -4.2259 -4.2186 -4.1842 -4.1841 -3.8566 -3.8451 -3.8113 -3.7941 -3.7660 -3.7634 -3.5748 -3.5743 -3.5646 -3.5605 -3.4897 -3.4839 -2.9434 -2.9394 -2.9256 -2.9188 -2.9050 -2.8857 -2.7880 -2.7869 -2.7774 -2.7669 -2.6155 -2.6132 -2.5944 -2.5927 -2.5758 -2.5704 -2.5265 -2.5167 -2.4920 -2.4753 -2.2732 -2.2661 -2.2525 -2.2493 -2.1591 -2.1513 -2.1308 -2.1190 -2.0641 -2.0632 -2.0537 -2.0536 0.5193 0.5298 0.7069 0.7119 0.8572 0.8657 0.9167 0.9207 1.1980 1.1989 1.2105 1.2297 1.4718 1.4729 1.5058 1.5246 1.8261 1.8307 2.1153 2.1169 2.2637 2.2778 2.4694 2.4839 2.6711 2.7098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4018 0.3916 ( 34669 PWs) bands (ev): -15.7877 -15.7877 -15.6456 -15.6454 -15.0903 -15.0900 -15.0790 -15.0773 -14.7731 -14.7715 -14.5280 -14.5271 -14.3447 -14.3446 -14.3057 -14.3050 -13.7558 -13.7540 -13.7010 -13.6938 -13.6706 -13.6619 -13.6119 -13.6054 -13.5741 -13.5690 -13.5431 -13.5388 -13.5038 -13.5021 -13.4823 -13.4767 -9.9192 -9.9157 -9.8718 -9.8710 -9.6325 -9.6311 -9.2885 -9.2875 -8.8335 -8.8319 -8.7782 -8.7732 -7.5504 -7.5492 -7.5104 -7.5098 -6.3094 -6.2897 -6.0468 -6.0383 -5.9803 -5.9688 -5.9048 -5.8965 -5.8760 -5.8573 -5.7189 -5.6969 -5.4406 -5.4307 -5.3161 -5.2816 -5.1073 -5.0902 -5.0695 -5.0557 -4.9961 -4.9918 -4.8759 -4.8720 -4.8282 -4.8154 -4.7190 -4.7106 -4.5345 -4.5193 -4.3816 -4.3746 -4.1327 -4.1271 -4.0926 -4.0710 -3.8968 -3.8913 -3.8138 -3.8071 -3.7747 -3.7737 -3.7094 -3.7042 -3.4813 -3.4760 -3.3879 -3.3792 -2.9959 -2.9868 -2.9688 -2.9642 -2.8897 -2.8693 -2.8199 -2.8183 -2.7213 -2.7127 -2.7025 -2.6889 -2.6477 -2.6422 -2.5699 -2.5652 -2.4859 -2.4740 -2.4431 -2.4267 -2.2938 -2.2924 -2.1920 -2.1874 -2.1732 -2.1717 -2.1408 -2.1293 -2.0934 -2.0918 -2.0449 -2.0398 0.5586 0.5666 0.6960 0.7102 0.9376 0.9399 0.9705 0.9920 1.2002 1.2161 1.2440 1.2583 1.3658 1.3747 1.5178 1.5262 1.7756 1.7800 2.0678 2.0707 2.2872 2.3025 2.4911 2.5112 2.5332 2.5534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4018-0.7831 ( 34640 PWs) bands (ev): -15.7240 -15.7240 -15.7238 -15.7238 -15.0836 -15.0836 -15.0819 -15.0819 -14.6530 -14.6530 -14.6511 -14.6511 -14.3128 -14.3128 -14.3124 -14.3124 -13.7445 -13.7445 -13.7411 -13.7411 -13.6257 -13.6257 -13.6168 -13.6167 -13.5713 -13.5713 -13.5660 -13.5660 -13.4869 -13.4869 -13.4834 -13.4834 -9.8766 -9.8766 -9.8743 -9.8743 -9.4679 -9.4679 -9.4674 -9.4674 -8.8395 -8.8395 -8.8366 -8.8366 -7.5163 -7.5163 -7.5156 -7.5156 -6.0920 -6.0920 -6.0667 -6.0667 -5.9725 -5.9725 -5.9522 -5.9522 -5.7635 -5.7635 -5.7353 -5.7353 -5.5181 -5.5181 -5.4868 -5.4868 -5.1048 -5.1048 -5.0939 -5.0939 -4.9277 -4.9277 -4.9227 -4.9227 -4.7995 -4.7995 -4.7868 -4.7868 -4.4128 -4.4128 -4.3997 -4.3997 -4.0165 -4.0165 -4.0095 -4.0095 -3.8935 -3.8935 -3.8713 -3.8713 -3.7996 -3.7996 -3.7922 -3.7922 -3.3671 -3.3671 -3.3615 -3.3615 -3.0188 -3.0188 -2.9973 -2.9973 -2.8828 -2.8828 -2.8692 -2.8692 -2.7496 -2.7496 -2.7230 -2.7230 -2.5918 -2.5918 -2.5854 -2.5854 -2.4433 -2.4433 -2.4342 -2.4342 -2.2586 -2.2586 -2.2561 -2.2561 -2.1368 -2.1368 -2.1281 -2.1281 -2.0785 -2.0785 -2.0719 -2.0719 0.6366 0.6366 0.6438 0.6438 1.1015 1.1015 1.1077 1.1077 1.1836 1.1836 1.2011 1.2011 1.3516 1.3516 1.3690 1.3690 1.9020 1.9020 1.9063 1.9063 2.3442 2.3442 2.3578 2.3579 2.6172 2.6176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.7598 ev ! total energy = -429.79809169 Ry Harris-Foulkes estimate = -429.79809169 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -524.98506230 Ry hartree contribution = 290.13366004 Ry xc contribution = -133.94799721 Ry ewald contribution = -60.99869222 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file GeS2.save init_run : 24.71s CPU 17.56s WALL ( 1 calls) electrons : 762.41s CPU 548.24s WALL ( 1 calls) Called by init_run: wfcinit : 22.47s CPU 16.04s WALL ( 1 calls) potinit : 0.30s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 567.00s CPU 445.93s WALL ( 11 calls) sum_band : 185.42s CPU 95.95s WALL ( 11 calls) v_of_rho : 0.61s CPU 0.33s WALL ( 11 calls) v_h : 0.04s CPU 0.02s WALL ( 11 calls) v_xc : 0.57s CPU 0.31s WALL ( 11 calls) newd : 9.18s CPU 5.73s WALL ( 11 calls) mix_rho : 0.48s CPU 0.26s WALL ( 11 calls) Called by c_bands: init_us_2 : 5.69s CPU 2.96s WALL ( 414 calls) cegterg : 501.91s CPU 412.35s WALL ( 198 calls) Called by sum_band: sum_band:bec : 13.42s CPU 6.80s WALL ( 198 calls) addusdens : 4.56s CPU 3.04s WALL ( 11 calls) Called by *egterg: h_psi : 367.82s CPU 278.22s WALL ( 917 calls) s_psi : 39.10s CPU 39.13s WALL ( 917 calls) g_psi : 0.94s CPU 0.93s WALL ( 701 calls) cdiaghg : 38.14s CPU 38.70s WALL ( 881 calls) cegterg:over : 23.36s CPU 23.29s WALL ( 701 calls) cegterg:upda : 21.32s CPU 21.51s WALL ( 701 calls) cegterg:last : 6.95s CPU 6.97s WALL ( 198 calls) cdiaghg:chol : 2.33s CPU 2.42s WALL ( 881 calls) cdiaghg:inve : 1.89s CPU 1.96s WALL ( 881 calls) cdiaghg:para : 3.40s CPU 3.43s WALL ( 1762 calls) Called by h_psi: h_psi:vloc : 292.59s CPU 203.58s WALL ( 917 calls) h_psi:vnl : 72.12s CPU 72.24s WALL ( 917 calls) add_vuspsi : 35.16s CPU 35.24s WALL ( 917 calls) General routines calbec : 75.76s CPU 56.75s WALL ( 1115 calls) fft : 1.38s CPU 0.77s WALL ( 335 calls) ffts : 0.40s CPU 0.21s WALL ( 88 calls) fftw : 382.46s CPU 243.48s WALL ( 396740 calls) interpolate : 0.76s CPU 0.41s WALL ( 88 calls) Parallel routines fft_scatter : 87.98s CPU 68.59s WALL ( 397163 calls) PWSCF : 13m21.36s CPU 9m50.06s WALL This run was terminated on: 0:44:43 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=