Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:31:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 54 15 5803 3114 477 Max 82 55 16 5812 3137 484 Sum 2951 1965 559 209095 112587 17293 bravais-lattice index = 14 lattice parameter (alat) = 7.2528 a.u. unit-cell volume = 3291.9391 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 242.0000 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)= 7.252768 celldm(2)= 2.926785 celldm(3)= 2.948150 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 2.926785 0.000000 ) a(3) = ( 0.000000 0.000000 2.948150 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.341672 -0.000000 ) b(3) = ( 0.000000 0.000000 0.339196 ) PseudoPot. # 1 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 PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 S 6.00 32.06500 S( 1.00) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.4633924 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.4633924 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 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 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,1,0] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1130653), wk = 0.0370370 k( 3) = ( 0.0000000 0.1138906 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1138906 0.1130653), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1130653), wk = 0.0740741 k( 7) = ( 0.1666667 0.1138906 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1138906 0.1130653), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1130653), wk = 0.0740741 k( 11) = ( 0.3333333 0.1138906 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1138906 0.1130653), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1130653), wk = 0.0370370 k( 15) = ( -0.5000000 0.1138906 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1138906 0.1130653), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 209095 G-vectors FFT dimensions: ( 36, 108, 108) Smooth grid: 112587 G-vectors FFT dimensions: ( 30, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.61 Mb ( 788, 134) NL pseudopotentials 4.09 Mb ( 394, 680) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.04 Mb ( 5803) G-vector shells 0.02 Mb ( 2830) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.44 Mb ( 788, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 2.78 Mb ( 680, 2, 134) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 111.99494, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 9.8 secs per-process dynamical memory: 4.2 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 total cpu time spent up to now is 28.0 secs total energy = -409.59972588 Ry Harris-Foulkes estimate = -410.85410591 Ry estimated scf accuracy < 1.68893443 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 4.3 total cpu time spent up to now is 54.8 secs total energy = -406.93375421 Ry Harris-Foulkes estimate = -412.83861990 Ry estimated scf accuracy < 29.34196365 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 5.1 total cpu time spent up to now is 82.2 secs total energy = -409.89449457 Ry Harris-Foulkes estimate = -411.28461086 Ry estimated scf accuracy < 7.03487350 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 3.6 total cpu time spent up to now is 101.2 secs total energy = -410.53160604 Ry Harris-Foulkes estimate = -410.57360223 Ry estimated scf accuracy < 0.14883837 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 7.3 total cpu time spent up to now is 124.0 secs total energy = -410.54597520 Ry Harris-Foulkes estimate = -410.55797354 Ry estimated scf accuracy < 0.06172236 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-05, avg # of iterations = 4.3 total cpu time spent up to now is 141.1 secs total energy = -410.54905799 Ry Harris-Foulkes estimate = -410.55436610 Ry estimated scf accuracy < 0.01475051 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 8.7 negative rho (up, down): 3.388E-05 0.000E+00 total cpu time spent up to now is 164.6 secs total energy = -410.55161441 Ry Harris-Foulkes estimate = -410.55237628 Ry estimated scf accuracy < 0.00164675 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 6.8 negative rho (up, down): 7.603E-05 0.000E+00 total cpu time spent up to now is 189.9 secs total energy = -410.55187148 Ry Harris-Foulkes estimate = -410.55251026 Ry estimated scf accuracy < 0.00187568 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 3.1 negative rho (up, down): 1.508E-04 0.000E+00 total cpu time spent up to now is 206.7 secs total energy = -410.55218995 Ry Harris-Foulkes estimate = -410.55223316 Ry estimated scf accuracy < 0.00015379 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 3.1 negative rho (up, down): 2.192E-04 0.000E+00 total cpu time spent up to now is 225.0 secs total energy = -410.55223920 Ry Harris-Foulkes estimate = -410.55223852 Ry estimated scf accuracy < 0.00003359 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-08, avg # of iterations = 3.0 negative rho (up, down): 3.059E-04 0.000E+00 total cpu time spent up to now is 243.4 secs total energy = -410.55226016 Ry Harris-Foulkes estimate = -410.55225048 Ry estimated scf accuracy < 0.00000975 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-09, avg # of iterations = 2.6 negative rho (up, down): 4.473E-04 0.000E+00 total cpu time spent up to now is 261.9 secs total energy = -410.55227664 Ry Harris-Foulkes estimate = -410.55226543 Ry estimated scf accuracy < 0.00000331 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-09, avg # of iterations = 3.0 negative rho (up, down): 7.194E-04 0.000E+00 total cpu time spent up to now is 281.5 secs total energy = -410.55228891 Ry Harris-Foulkes estimate = -410.55228313 Ry estimated scf accuracy < 0.00000244 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 3.4 negative rho (up, down): 1.236E-03 0.000E+00 total cpu time spent up to now is 302.6 secs total energy = -410.55230209 Ry Harris-Foulkes estimate = -410.55230432 Ry estimated scf accuracy < 0.00000153 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 3.9 negative rho (up, down): 1.995E-03 0.000E+00 total cpu time spent up to now is 325.5 secs total energy = -410.55231395 Ry Harris-Foulkes estimate = -410.55231975 Ry estimated scf accuracy < 0.00000088 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-10, avg # of iterations = 4.0 negative rho (up, down): 2.419E-03 0.000E+00 total cpu time spent up to now is 350.3 secs total energy = -410.55232877 Ry Harris-Foulkes estimate = -410.55232877 Ry estimated scf accuracy < 0.00000077 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-10, avg # of iterations = 3.0 negative rho (up, down): 2.810E-03 0.000E+00 total cpu time spent up to now is 370.5 secs total energy = -410.55233205 Ry Harris-Foulkes estimate = -410.55233234 Ry estimated scf accuracy < 0.00000049 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-10, avg # of iterations = 3.6 negative rho (up, down): 3.338E-03 0.000E+00 total cpu time spent up to now is 392.1 secs total energy = -410.55233261 Ry Harris-Foulkes estimate = -410.55233452 Ry estimated scf accuracy < 0.00000025 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 4.0 negative rho (up, down): 3.973E-03 0.000E+00 total cpu time spent up to now is 415.5 secs total energy = -410.55233233 Ry Harris-Foulkes estimate = -410.55233641 Ry estimated scf accuracy < 0.00000014 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 4.2 negative rho (up, down): 4.297E-03 0.000E+00 total cpu time spent up to now is 440.6 secs total energy = -410.55233741 Ry Harris-Foulkes estimate = -410.55233794 Ry estimated scf accuracy < 0.00000009 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-11, avg # of iterations = 4.0 negative rho (up, down): 4.712E-03 0.000E+00 total cpu time spent up to now is 464.2 secs total energy = -410.55233713 Ry Harris-Foulkes estimate = -410.55233864 Ry estimated scf accuracy < 0.00000005 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-11, avg # of iterations = 4.4 negative rho (up, down): 4.900E-03 0.000E+00 total cpu time spent up to now is 490.0 secs total energy = -410.55233890 Ry Harris-Foulkes estimate = -410.55233910 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 4.0 negative rho (up, down): 5.058E-03 0.000E+00 total cpu time spent up to now is 514.1 secs total energy = -410.55233913 Ry Harris-Foulkes estimate = -410.55233933 Ry estimated scf accuracy < 0.00000001 Ry iteration # 24 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-11, avg # of iterations = 4.2 negative rho (up, down): 5.075E-03 0.000E+00 total cpu time spent up to now is 539.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14099 PWs) bands (ev): -8.7538 -8.7538 -8.2800 -8.2800 -8.1238 -8.1238 -8.0305 -8.0305 -7.8784 -7.8784 -7.4076 -7.4076 -7.2509 -7.2509 -6.7045 -6.7045 -6.6427 -6.6427 -6.4032 -6.4032 -6.3115 -6.3115 -6.1183 -6.1183 -3.0125 -3.0125 -2.8333 -2.8333 -2.6237 -2.6237 -2.4884 -2.4884 -2.1775 -2.1775 -2.1304 -2.1304 -1.1881 -1.1881 -1.0065 -1.0065 0.7160 0.7160 0.8699 0.8699 1.2893 1.2893 1.5341 1.5341 1.9101 1.9101 2.1042 2.1042 2.1155 2.1155 2.3034 2.3034 2.4646 2.4646 2.5558 2.5558 2.6089 2.6089 2.8250 2.8250 2.8988 2.8988 2.9087 2.9087 3.1817 3.1817 3.2045 3.2045 3.2803 3.2803 3.3663 3.3663 3.4559 3.4559 3.6041 3.6041 3.7167 3.7167 3.9917 3.9917 4.0329 4.0329 4.2409 4.2409 4.2975 4.2975 4.3245 4.3245 4.5276 4.5276 4.5831 4.5831 4.6452 4.6452 4.9374 4.9374 4.9479 4.9479 5.2185 5.2185 5.2895 5.2895 5.4638 5.4638 5.8758 5.8758 6.4252 6.4252 6.6249 6.6249 6.9577 6.9577 7.1586 7.1586 7.2585 7.2585 7.2991 7.2991 7.4246 7.4246 7.7757 7.7757 8.0775 8.0775 8.2530 8.2530 8.4379 8.4379 8.4697 8.4697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9775 0.9775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1131 ( 14069 PWs) bands (ev): -8.7218 -8.7216 -8.3731 -8.3728 -8.1454 -8.1452 -7.9347 -7.9339 -7.8677 -7.8672 -7.5333 -7.5332 -7.0520 -7.0495 -6.8091 -6.8056 -6.6573 -6.6564 -6.3721 -6.3705 -6.3113 -6.3103 -6.1307 -6.1301 -3.0158 -3.0153 -2.8457 -2.8441 -2.6813 -2.6805 -2.5242 -2.5229 -2.2260 -2.2250 -1.9690 -1.9676 -1.2689 -1.2681 -0.9098 -0.9097 0.7986 0.8005 1.0264 1.0563 1.2584 1.3232 1.4453 1.4698 1.6342 1.6560 1.9529 1.9556 2.1939 2.2021 2.3617 2.4019 2.4655 2.4923 2.5739 2.5783 2.5980 2.6200 2.7571 2.7595 2.8506 2.8762 2.9234 2.9307 3.0693 3.0883 3.1248 3.1283 3.2690 3.3131 3.4349 3.4515 3.4938 3.5406 3.6150 3.6215 3.7792 3.7813 3.9313 3.9605 4.1169 4.1495 4.1806 4.2070 4.2180 4.2265 4.2638 4.2720 4.3308 4.3323 4.5912 4.5947 4.7407 4.7509 4.9302 4.9303 5.2031 5.2389 5.3071 5.3269 5.3848 5.3850 5.5291 5.5705 5.9863 5.9924 6.1679 6.1742 6.5629 6.6073 6.7507 6.7529 6.8956 6.9269 7.0798 7.0907 7.5483 7.5988 7.6141 7.6249 7.8726 7.9128 8.0659 8.0716 8.2641 8.2687 8.3738 8.4119 8.4615 8.4714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1139-0.0000 ( 14077 PWs) bands (ev): -8.6741 -8.6741 -8.4574 -8.4574 -8.1118 -8.1118 -8.0926 -8.0926 -7.6478 -7.6478 -7.4822 -7.4822 -7.1662 -7.1662 -6.8741 -6.8741 -6.5464 -6.5464 -6.3888 -6.3888 -6.3044 -6.3044 -6.1671 -6.1671 -3.0406 -3.0406 -2.8866 -2.8866 -2.6968 -2.6968 -2.5088 -2.5088 -1.9983 -1.9983 -1.9315 -1.9315 -1.2300 -1.2300 -1.1602 -1.1602 0.7506 0.7506 0.8691 0.8691 1.2943 1.2943 1.3444 1.3444 1.9805 1.9805 2.1198 2.1198 2.1952 2.1952 2.2172 2.2172 2.4614 2.4614 2.4905 2.4905 2.6957 2.6957 2.7334 2.7334 3.0234 3.0234 3.0496 3.0496 3.1236 3.1236 3.1915 3.1915 3.2951 3.2951 3.3607 3.3607 3.4105 3.4105 3.5333 3.5333 3.7452 3.7452 3.8705 3.8705 4.2398 4.2398 4.2756 4.2756 4.3011 4.3011 4.3281 4.3281 4.6201 4.6201 4.6446 4.6446 4.7203 4.7203 4.8321 4.8321 4.9960 4.9960 5.1172 5.1172 5.2624 5.2624 5.5166 5.5166 5.6119 5.6119 5.9398 5.9398 6.9173 6.9173 7.0224 7.0224 7.1960 7.1960 7.3063 7.3063 7.4906 7.4906 7.6473 7.6473 7.7981 7.7981 8.1057 8.1057 8.1756 8.1756 8.3013 8.3013 8.4012 8.4012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1139 0.1131 ( 14071 PWs) bands (ev): -8.6455 -8.6454 -8.4486 -8.4486 -8.2272 -8.2267 -8.0785 -8.0785 -7.6109 -7.6109 -7.4474 -7.4463 -7.0882 -7.0878 -6.9341 -6.9324 -6.5703 -6.5695 -6.4030 -6.4024 -6.2884 -6.2872 -6.1741 -6.1739 -3.0498 -3.0496 -2.9285 -2.9284 -2.6473 -2.6456 -2.5618 -2.5612 -1.9473 -1.9466 -1.9178 -1.9166 -1.3164 -1.3156 -1.0907 -1.0905 0.7820 0.7849 0.9449 0.9493 1.3351 1.3624 1.4359 1.4759 2.0066 2.0104 2.0938 2.1239 2.1563 2.1722 2.2052 2.2195 2.3460 2.3512 2.4483 2.4485 2.4906 2.5010 2.6066 2.6091 2.8685 2.8796 3.0396 3.0404 3.0864 3.0970 3.1708 3.1761 3.3138 3.3176 3.4066 3.4092 3.4718 3.4881 3.5312 3.5575 3.7547 3.7606 4.0786 4.1010 4.1582 4.1630 4.2373 4.2381 4.3151 4.3152 4.4034 4.4165 4.5918 4.5924 4.6448 4.6497 4.7795 4.7853 4.8233 4.8263 4.9648 4.9903 5.1151 5.1323 5.3109 5.3159 5.5492 5.5733 5.8103 5.8356 5.9583 5.9601 6.7300 6.7428 6.8318 6.8375 7.0402 7.0516 7.1168 7.1922 7.6366 7.6373 7.7459 7.8444 7.9492 7.9500 8.1168 8.1316 8.2033 8.2248 8.2842 8.2868 8.4067 8.4297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 14071 PWs) bands (ev): -8.5495 -8.5494 -8.0902 -8.0895 -7.9376 -7.9347 -7.8503 -7.8499 -7.6941 -7.6929 -7.2585 -7.2565 -7.1157 -7.1057 -6.6215 -6.6116 -6.4832 -6.4777 -6.3488 -6.3449 -6.1940 -6.1921 -6.0943 -6.0880 -3.1206 -3.1201 -2.8541 -2.8530 -2.8134 -2.8133 -2.6247 -2.6208 -2.2746 -2.2742 -2.2643 -2.2620 -1.4747 -1.4731 -1.3341 -1.3322 0.6453 0.6955 0.9673 0.9924 1.1556 1.1627 1.2068 1.2340 1.2868 1.3045 1.3753 1.4384 1.5505 1.5863 1.7628 1.7639 1.8802 1.9224 1.9715 2.0574 2.2980 2.3047 2.3701 2.3884 2.6071 2.6215 2.6910 2.6946 2.8396 2.8803 2.9010 2.9396 3.0487 3.0980 3.1078 3.1271 3.3617 3.3708 3.3948 3.4457 3.5193 3.5532 3.6430 3.6557 3.9214 3.9255 3.9917 4.0181 4.1272 4.1301 4.4706 4.4740 4.5520 4.5551 4.7063 4.7078 4.8614 4.8866 5.0299 5.0347 5.1618 5.1709 5.1825 5.1912 5.4289 5.4409 5.5172 5.5282 5.9679 5.9753 6.2302 6.2339 6.8921 6.9208 6.9769 6.9948 7.4162 7.4317 7.5741 7.6023 7.7825 7.8202 7.8557 7.8900 8.0756 8.1384 8.1422 8.1866 8.3714 8.3803 8.5737 8.6819 8.7420 8.7528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1131 ( 14070 PWs) bands (ev): -8.5187 -8.5184 -8.1751 -8.1745 -7.9691 -7.9684 -7.7492 -7.7462 -7.6848 -7.6844 -7.3789 -7.3772 -6.9307 -6.9241 -6.7045 -6.6943 -6.4994 -6.4943 -6.3236 -6.3200 -6.1968 -6.1949 -6.1028 -6.0967 -3.1112 -3.1102 -2.9244 -2.9225 -2.7803 -2.7792 -2.6198 -2.6157 -2.3591 -2.3585 -2.1792 -2.1778 -1.5302 -1.5291 -1.2612 -1.2587 0.6605 0.7101 1.0589 1.0809 1.1600 1.1944 1.2872 1.3135 1.3399 1.3706 1.4275 1.4899 1.5855 1.6117 1.6474 1.6977 1.8296 1.8778 1.9335 1.9514 2.0517 2.0710 2.3853 2.4279 2.5472 2.6069 2.7314 2.7659 2.8466 2.8621 2.8955 2.9449 2.9866 2.9952 3.0964 3.1472 3.2847 3.3145 3.3490 3.3748 3.5116 3.5566 3.7611 3.7620 3.8862 3.9014 4.0911 4.1016 4.3229 4.3393 4.4115 4.4301 4.5906 4.6021 4.6219 4.6347 4.7513 4.7808 4.9798 4.9918 5.1430 5.1462 5.2116 5.2190 5.5668 5.5711 5.6180 5.6358 6.0267 6.0314 6.2183 6.2232 6.5123 6.5743 6.9153 6.9452 7.5203 7.6084 7.6567 7.7072 7.7325 7.8289 7.9139 7.9788 8.1062 8.1412 8.2028 8.3043 8.4562 8.5079 8.5533 8.6041 8.6220 8.6924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0671 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1139-0.0000 ( 14087 PWs) bands (ev): -8.4724 -8.4722 -8.2634 -8.2628 -7.9241 -7.9216 -7.9004 -7.8985 -7.4883 -7.4876 -7.3302 -7.3289 -7.0284 -7.0190 -6.7594 -6.7506 -6.4164 -6.4109 -6.3125 -6.3101 -6.2138 -6.2104 -6.1318 -6.1260 -3.1002 -3.1000 -2.9671 -2.9668 -2.8007 -2.8001 -2.7320 -2.7302 -2.1057 -2.1049 -2.0695 -2.0693 -1.5217 -1.5198 -1.4552 -1.4532 0.7558 0.8022 0.9146 0.9208 1.0633 1.1040 1.1214 1.1422 1.2457 1.2686 1.3833 1.4201 1.6546 1.6830 1.8142 1.8376 2.0006 2.0239 2.0319 2.0634 2.2144 2.2164 2.3902 2.3931 2.6159 2.6333 2.6688 2.6765 2.8892 2.8918 2.9451 2.9614 3.0719 3.0818 3.1177 3.1349 3.2456 3.2663 3.2879 3.3059 3.5023 3.5331 3.6032 3.6162 3.7109 3.7159 4.0538 4.0551 4.2573 4.2621 4.4372 4.4470 4.6781 4.6913 4.8575 4.8621 4.9156 4.9351 5.0267 5.0439 5.0693 5.0753 5.1634 5.1760 5.4399 5.4559 5.4896 5.5104 6.0912 6.0972 6.2068 6.2192 6.8873 6.9014 6.9696 6.9985 7.5198 7.5323 7.6604 7.6760 7.7523 7.7864 7.9076 7.9102 7.9992 8.0064 8.1128 8.1354 8.3309 8.3375 8.4895 8.4978 8.5773 8.6376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1139 0.1131 ( 14062 PWs) bands (ev): -8.4450 -8.4446 -8.2544 -8.2537 -8.0353 -8.0329 -7.8887 -7.8860 -7.4522 -7.4507 -7.2978 -7.2960 -6.9566 -6.9478 -6.8105 -6.8009 -6.4385 -6.4335 -6.3191 -6.3154 -6.2095 -6.2049 -6.1357 -6.1299 -3.1072 -3.1067 -2.9900 -2.9894 -2.7810 -2.7793 -2.7477 -2.7460 -2.0879 -2.0872 -2.0682 -2.0674 -1.5712 -1.5696 -1.4038 -1.4017 0.7382 0.7835 0.9420 0.9571 0.9923 1.0341 1.0785 1.1194 1.3883 1.4272 1.5212 1.5667 1.6554 1.6903 1.8075 1.8493 1.9438 1.9844 2.1286 2.1652 2.2828 2.3093 2.3927 2.4144 2.4653 2.5019 2.6000 2.6223 2.7248 2.7587 2.8387 2.8830 3.0002 3.0337 3.0834 3.1256 3.2687 3.2898 3.3477 3.3675 3.4426 3.4741 3.5207 3.5537 3.7134 3.7328 3.8537 3.8660 4.3746 4.3784 4.5959 4.6065 4.6933 4.7069 4.8634 4.8669 4.9505 4.9570 5.0292 5.0400 5.0791 5.0853 5.1573 5.1646 5.5974 5.6141 5.6557 5.6774 6.0831 6.0935 6.1807 6.1904 6.6228 6.6576 6.8211 6.8387 7.4396 7.5118 7.5751 7.6457 7.8339 7.8667 7.9402 8.0062 8.0413 8.0842 8.1345 8.2231 8.3283 8.3859 8.5277 8.5968 8.6447 8.6983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 14064 PWs) bands (ev): -7.9891 -7.9889 -7.6099 -7.6092 -7.4525 -7.4500 -7.3740 -7.3734 -7.2078 -7.2075 -6.9279 -6.9258 -6.8408 -6.8265 -6.4791 -6.4631 -6.3442 -6.3421 -6.1642 -6.1529 -6.0987 -6.0904 -5.9310 -5.9295 -3.4279 -3.4274 -3.4198 -3.4188 -3.0822 -3.0805 -2.9067 -2.9061 -2.7716 -2.7700 -2.6154 -2.6132 -2.3835 -2.3789 -2.2266 -2.2241 0.3905 0.4093 0.5262 0.5578 0.5932 0.6101 0.8802 0.9222 0.9724 1.0433 1.2180 1.2305 1.3132 1.3676 1.4102 1.4286 1.5124 1.5168 1.8167 1.8198 1.8277 1.8451 1.8574 1.9623 2.0897 2.1004 2.1420 2.1445 2.4838 2.5188 2.5438 2.5862 2.6101 2.6376 2.7978 2.8551 2.9736 3.0137 3.0457 3.0627 3.3594 3.3873 3.4307 3.4367 3.4501 3.4607 3.7558 3.7634 4.0150 4.0260 4.1134 4.1274 4.2413 4.2451 4.5216 4.5220 4.5567 4.5810 4.8186 4.8275 4.8695 4.8851 5.1401 5.1602 5.1798 5.1811 5.5984 5.6029 5.6087 5.6171 6.4406 6.4791 6.5983 6.6376 6.8219 6.8403 7.4957 7.5048 7.7258 7.7577 7.9652 7.9869 8.0499 8.2152 8.2295 8.3009 8.3665 8.3891 8.4409 8.5639 8.6897 8.8131 8.8164 8.9137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9334 0.4529 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1131 ( 14048 PWs) bands (ev): -7.9635 -7.9632 -7.6530 -7.6527 -7.5214 -7.5211 -7.2684 -7.2662 -7.2024 -7.2016 -7.0278 -7.0249 -6.7165 -6.7072 -6.5178 -6.5025 -6.3365 -6.3357 -6.1707 -6.1595 -6.0999 -6.0920 -5.9387 -5.9375 -3.4424 -3.4421 -3.3892 -3.3872 -3.0547 -3.0539 -2.9176 -2.9164 -2.7669 -2.7644 -2.6842 -2.6819 -2.3744 -2.3704 -2.2128 -2.2097 0.3599 0.3792 0.4463 0.4684 0.5882 0.5959 0.7632 0.8144 1.2267 1.2351 1.2891 1.3294 1.3793 1.4231 1.5124 1.5338 1.5543 1.5830 1.7353 1.7676 1.8141 1.8518 1.9037 1.9248 2.0073 2.0444 2.1419 2.1577 2.3678 2.4077 2.4305 2.5223 2.6916 2.7289 2.8124 2.8641 2.9110 2.9265 3.0480 3.0813 3.1701 3.2015 3.5203 3.5277 3.6725 3.6873 3.8130 3.8238 3.9090 3.9227 4.1159 4.1221 4.1707 4.1960 4.3059 4.3147 4.5592 4.5771 4.8492 4.8532 5.0482 5.0600 5.1627 5.1837 5.2491 5.2535 5.5066 5.5173 5.6946 5.7058 6.3947 6.4423 6.5120 6.5593 6.6131 6.6421 7.3890 7.4187 7.7918 7.8455 8.0022 8.0280 8.1847 8.3322 8.3844 8.4347 8.4468 8.5180 8.5487 8.6023 8.6295 8.7412 8.8114 8.8177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9251 0.0685 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1139-0.0000 ( 14044 PWs) bands (ev): -7.9231 -7.9228 -7.7492 -7.7485 -7.4344 -7.4321 -7.3965 -7.3948 -7.1022 -7.1004 -6.9838 -6.9817 -6.7384 -6.7244 -6.5486 -6.5337 -6.3136 -6.3117 -6.2403 -6.2367 -6.0255 -6.0241 -5.9567 -5.9555 -3.3613 -3.3601 -3.3530 -3.3523 -3.1910 -3.1903 -3.1344 -3.1342 -2.5779 -2.5761 -2.5667 -2.5637 -2.3744 -2.3706 -2.2718 -2.2694 0.4381 0.4607 0.5040 0.5197 0.6817 0.7058 0.8873 0.9371 0.9965 1.0127 1.1301 1.1732 1.2698 1.2912 1.3647 1.3826 1.5181 1.5298 1.6569 1.6776 1.9028 1.9052 1.9410 1.9839 2.0968 2.1181 2.1782 2.2092 2.3907 2.4051 2.6270 2.6579 2.7400 2.7605 2.7771 2.8109 2.8934 2.9266 2.9528 2.9546 3.2928 3.3434 3.3677 3.3827 3.6412 3.6572 3.8662 3.8728 4.0840 4.0852 4.1398 4.1404 4.2374 4.2427 4.5397 4.5430 4.6067 4.6208 4.7484 4.7598 4.8348 4.8482 5.0719 5.0805 5.2331 5.2449 5.4769 5.4821 5.8713 5.8715 6.2889 6.2991 6.5275 6.5748 6.7069 6.7303 7.3388 7.3454 7.4456 7.4488 7.9725 8.0417 8.1354 8.2014 8.4276 8.4944 8.5759 8.5919 8.6935 8.8151 8.8525 8.8625 8.9241 8.9423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0230 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1139 0.1131 ( 14048 PWs) bands (ev): -7.9009 -7.9005 -7.7407 -7.7399 -7.5261 -7.5242 -7.3918 -7.3891 -7.0675 -7.0643 -6.9643 -6.9613 -6.6925 -6.6789 -6.5716 -6.5562 -6.3182 -6.3166 -6.2484 -6.2449 -6.0287 -6.0276 -5.9633 -5.9625 -3.3689 -3.3685 -3.3394 -3.3374 -3.1804 -3.1796 -3.1370 -3.1361 -2.6109 -2.6084 -2.5572 -2.5552 -2.3763 -2.3727 -2.2679 -2.2650 0.4358 0.4670 0.4856 0.5134 0.6619 0.6853 0.8640 0.9185 1.0246 1.0416 1.0814 1.1170 1.2640 1.2833 1.3258 1.3672 1.5527 1.5832 1.7400 1.7571 1.8284 1.8580 2.0363 2.0754 2.1046 2.1377 2.2839 2.3207 2.4576 2.4822 2.5334 2.5560 2.6440 2.6866 2.8016 2.8192 2.9135 2.9639 3.0403 3.0757 3.2887 3.3204 3.4579 3.4868 3.5277 3.5377 3.6821 3.6964 4.0506 4.0639 4.1686 4.1900 4.2336 4.2406 4.3827 4.4026 4.6244 4.6343 4.6915 4.7008 4.8798 4.8953 5.0607 5.0689 5.3355 5.3469 5.5036 5.5140 5.8525 5.8557 6.2081 6.2192 6.5234 6.5826 6.6049 6.6447 7.4631 7.5267 7.6406 7.7165 7.9359 8.0193 8.1545 8.1817 8.3612 8.4353 8.5030 8.5301 8.5990 8.6384 8.7019 8.7414 8.9716 8.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0308 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 14002 PWs) bands (ev): -7.3792 -7.3792 -7.3785 -7.3785 -7.0555 -7.0555 -7.0531 -7.0531 -6.7673 -6.7673 -6.7667 -6.7667 -6.6245 -6.6245 -6.6209 -6.6209 -6.4584 -6.4584 -6.4553 -6.4553 -5.8345 -5.8345 -5.8340 -5.8340 -3.4407 -3.4407 -3.4391 -3.4391 -3.3122 -3.3122 -3.3098 -3.3098 -3.1308 -3.1308 -3.1296 -3.1296 -2.8841 -2.8841 -2.8839 -2.8839 0.3624 0.3624 0.4112 0.4112 0.5229 0.5229 0.5627 0.5627 1.2134 1.2134 1.2493 1.2493 1.4139 1.4139 1.4182 1.4182 1.7034 1.7034 1.7289 1.7289 1.8363 1.8363 1.9108 1.9108 2.0331 2.0331 2.0900 2.0900 2.2112 2.2112 2.2702 2.2702 2.3356 2.3356 2.3468 2.3468 2.5969 2.5969 2.6162 2.6162 3.0788 3.0788 3.0896 3.0896 3.4416 3.4416 3.4528 3.4528 4.0499 4.0499 4.0597 4.0597 4.3956 4.3956 4.4184 4.4184 4.6241 4.6241 4.6368 4.6368 5.0537 5.0537 5.0640 5.0640 5.2154 5.2154 5.2283 5.2283 5.9217 5.9217 5.9267 5.9267 6.4891 6.4891 6.5290 6.5290 7.6289 7.6289 7.7089 7.7089 7.7622 7.7622 7.8122 7.8122 8.0497 8.0497 8.1734 8.1734 8.7693 8.7693 8.7763 8.7763 9.0349 9.0349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2840 0.2840 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1131 ( 14062 PWs) bands (ev): -7.3759 -7.3759 -7.3750 -7.3750 -7.0636 -7.0636 -7.0599 -7.0599 -6.7646 -6.7646 -6.7634 -6.7634 -6.6216 -6.6216 -6.6173 -6.6173 -6.4608 -6.4608 -6.4575 -6.4575 -5.8368 -5.8368 -5.8364 -5.8364 -3.4202 -3.4202 -3.4191 -3.4191 -3.3030 -3.3030 -3.3008 -3.3008 -3.1063 -3.1063 -3.1055 -3.1055 -2.9396 -2.9396 -2.9391 -2.9391 0.3710 0.3710 0.4182 0.4182 0.5487 0.5487 0.5750 0.5750 1.1303 1.1303 1.1692 1.1692 1.3519 1.3519 1.3676 1.3676 1.6217 1.6217 1.6354 1.6354 1.8211 1.8211 1.8567 1.8567 2.1102 2.1102 2.1609 2.1609 2.2455 2.2455 2.2800 2.2800 2.4788 2.4788 2.5313 2.5313 2.8950 2.8950 2.9113 2.9113 3.1212 3.1212 3.1323 3.1323 3.2764 3.2764 3.2922 3.2922 3.9657 3.9657 3.9773 3.9773 4.2075 4.2075 4.2314 4.2314 4.5858 4.5858 4.6017 4.6017 5.0144 5.0144 5.0234 5.0234 5.2533 5.2533 5.2634 5.2634 5.9279 5.9279 5.9323 5.9323 6.5546 6.5546 6.5936 6.5936 7.5859 7.5859 7.6649 7.6649 7.8730 7.8730 8.0059 8.0059 8.1069 8.1069 8.2406 8.2406 8.7043 8.7043 8.7856 8.7856 8.8463 8.8463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0032 0.0032 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1139 0.0000 ( 14084 PWs) bands (ev): -7.3717 -7.3714 -7.3707 -7.3702 -7.0737 -7.0723 -7.0700 -7.0690 -6.7636 -6.7631 -6.7613 -6.7608 -6.6235 -6.6221 -6.6173 -6.6159 -6.4606 -6.4593 -6.4528 -6.4513 -5.8347 -5.8345 -5.8323 -5.8321 -3.4358 -3.4350 -3.4334 -3.4325 -3.3265 -3.3255 -3.3239 -3.3229 -3.1116 -3.1116 -3.1110 -3.1105 -2.8935 -2.8934 -2.8928 -2.8927 0.2486 0.2692 0.2833 0.2842 0.7588 0.7721 0.7863 0.8056 1.0858 1.1073 1.1168 1.1500 1.2206 1.2268 1.2336 1.2667 1.7134 1.7341 1.7393 1.7844 1.8990 1.9025 1.9379 1.9498 2.0248 2.0305 2.0347 2.0549 2.1515 2.1622 2.1768 2.1840 2.4199 2.4578 2.4874 2.4918 2.6933 2.7257 2.7383 2.7514 3.2123 3.2401 3.2416 3.2489 3.6332 3.6368 3.6424 3.6608 3.9355 3.9629 3.9667 3.9787 4.1941 4.2057 4.2093 4.2158 4.4056 4.4186 4.4321 4.4376 4.8684 4.8910 4.8980 4.9053 5.2772 5.2808 5.2928 5.3083 5.9969 6.0050 6.0211 6.0291 6.6244 6.6248 6.6318 6.6389 7.4290 7.4718 7.4863 7.5150 7.8785 7.8942 7.9073 7.9494 8.3829 8.4329 8.4538 8.4544 8.7943 8.8377 8.8547 8.8876 8.9869 9.0175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1139 0.1131 ( 14068 PWs) bands (ev): -7.3703 -7.3700 -7.3692 -7.3687 -7.0731 -7.0716 -7.0680 -7.0667 -6.7728 -6.7722 -6.7648 -6.7642 -6.6257 -6.6231 -6.6185 -6.6161 -6.4576 -6.4565 -6.4478 -6.4464 -5.8358 -5.8356 -5.8330 -5.8328 -3.4202 -3.4197 -3.4170 -3.4164 -3.3112 -3.3103 -3.3084 -3.3074 -3.1013 -3.1012 -3.0906 -3.0905 -2.9470 -2.9468 -2.9375 -2.9374 0.3080 0.3282 0.3421 0.3467 0.6543 0.6641 0.7106 0.7136 0.9932 1.0013 1.0177 1.0316 1.2631 1.2662 1.3489 1.3581 1.6790 1.6793 1.7327 1.7333 1.8677 1.8750 1.9199 1.9392 2.0240 2.0539 2.0668 2.0889 2.2040 2.2610 2.3211 2.3670 2.4464 2.5056 2.5089 2.5367 2.7643 2.8189 2.8767 2.8867 3.2142 3.2464 3.2974 3.3138 3.5606 3.5618 3.5944 3.6160 3.9193 3.9303 3.9380 3.9542 4.1738 4.1742 4.2060 4.2252 4.3374 4.3413 4.3620 4.3681 4.7810 4.8044 4.8914 4.9084 5.2027 5.2054 5.2643 5.2673 5.9933 6.0052 6.0719 6.0810 6.5369 6.5610 6.6315 6.6382 7.5304 7.5492 7.6095 7.6450 7.8329 7.8630 7.9263 7.9461 8.1817 8.2193 8.3095 8.3097 8.7835 8.8163 8.8407 8.8662 8.9170 9.0091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0117 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.4765 ev ! total energy = -410.55233947 Ry Harris-Foulkes estimate = -410.55233944 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 15.95086667 Ry hartree contribution = 45.44413154 Ry xc contribution = -158.61729866 Ry ewald contribution = -313.32987748 Ry smearing contrib. (-TS) = -0.00016154 Ry convergence has been achieved in 24 iterations Writing output data file Sb2S3.save init_run : 12.96s CPU 7.66s WALL ( 1 calls) electrons : 732.71s CPU 529.55s WALL ( 1 calls) Called by init_run: wfcinit : 10.91s CPU 6.45s WALL ( 1 calls) potinit : 0.28s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 564.30s CPU 439.61s WALL ( 24 calls) sum_band : 143.27s CPU 75.30s WALL ( 24 calls) v_of_rho : 0.89s CPU 0.45s WALL ( 25 calls) v_h : 0.04s CPU 0.02s WALL ( 25 calls) v_xc : 0.86s CPU 0.44s WALL ( 25 calls) newd : 23.46s CPU 13.50s WALL ( 25 calls) mix_rho : 0.95s CPU 0.52s WALL ( 24 calls) Called by c_bands: init_us_2 : 4.25s CPU 2.15s WALL ( 784 calls) cegterg : 505.48s CPU 409.38s WALL ( 384 calls) Called by sum_band: sum_band:bec : 29.95s CPU 15.20s WALL ( 384 calls) addusdens : 8.48s CPU 5.44s WALL ( 24 calls) Called by *egterg: h_psi : 328.70s CPU 233.35s WALL ( 2011 calls) s_psi : 48.01s CPU 45.04s WALL ( 2011 calls) g_psi : 0.49s CPU 0.54s WALL ( 1611 calls) cdiaghg : 78.14s CPU 79.33s WALL ( 1995 calls) cegterg:over : 20.78s CPU 20.57s WALL ( 1611 calls) cegterg:upda : 17.54s CPU 17.67s WALL ( 1611 calls) cegterg:last : 5.42s CPU 5.36s WALL ( 385 calls) cdiaghg:chol : 4.70s CPU 4.98s WALL ( 1995 calls) cdiaghg:inve : 3.64s CPU 3.77s WALL ( 1995 calls) cdiaghg:para : 6.78s CPU 7.03s WALL ( 3990 calls) Called by h_psi: h_psi:vloc : 221.73s CPU 147.51s WALL ( 2011 calls) h_psi:vnl : 105.47s CPU 84.62s WALL ( 2011 calls) add_vuspsi : 53.03s CPU 43.97s WALL ( 2011 calls) General routines calbec : 84.93s CPU 57.27s WALL ( 2395 calls) fft : 1.27s CPU 0.65s WALL ( 759 calls) ffts : 0.16s CPU 0.10s WALL ( 196 calls) fftw : 273.15s CPU 171.47s WALL ( 744332 calls) interpolate : 0.46s CPU 0.25s WALL ( 196 calls) Parallel routines fft_scatter : 98.44s CPU 67.52s WALL ( 745287 calls) PWSCF : 12m32.11s CPU 9m 5.76s WALL This run was terminated on: 18:40:18 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=