Program PWSCF v.5.1.1 starts on 16Jul2015 at 19:14:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 102 67 19 4370 2289 363 Max 104 68 21 4373 2305 365 Sum 3283 2149 637 139881 73479 11631 bravais-lattice index = 14 lattice parameter (alat) = 12.4628 a.u. unit-cell volume = 1540.4021 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.462845 celldm(2)= 1.000000 celldm(3)= 0.918870 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500008 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500008 0.866021 0.000000 ) a(3) = ( 0.000000 0.000000 0.918870 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577363 -0.000000 ) b(2) = ( 0.000000 1.154707 -0.000000 ) b(3) = ( 0.000000 0.000000 1.088293 ) PseudoPot. # 1 for Mo read from file: /home/autes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) Br 7.00 79.90400 Br( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2720732), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5441464), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886767 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886767 0.2720732), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886767 -0.5441464), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5773534 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5773534 0.2720732), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773534 -0.5441464), wk = 0.0156250 k( 10) = ( 0.2500000 0.1443407 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.1443407 0.2720732), wk = 0.0625000 k( 12) = ( 0.2500000 0.1443407 -0.5441464), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330174 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.4330174 0.2720732), wk = 0.0625000 k( 15) = ( 0.2500000 0.4330174 -0.5441464), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4330127 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4330127 0.2720732), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4330127 -0.5441464), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1443360 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1443360 0.2720732), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1443360 -0.5441464), wk = 0.0312500 k( 22) = ( -0.5000000 -0.2886814 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.2886814 0.2720732), wk = 0.0312500 k( 24) = ( -0.5000000 -0.2886814 -0.5441464), wk = 0.0156250 k( 25) = ( -0.5000000 -0.0000047 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.0000047 0.2720732), wk = 0.0625000 k( 27) = ( -0.5000000 -0.0000047 -0.5441464), wk = 0.0312500 k( 28) = ( -0.5000000 -0.8660349 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.8660349 0.2720732), wk = 0.0312500 k( 30) = ( -0.5000000 -0.8660349 -0.5441464), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 139881 G-vectors FFT dimensions: ( 72, 72, 64) Smooth grid: 73479 G-vectors FFT dimensions: ( 60, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 600, 84) NL pseudopotentials 0.70 Mb ( 300, 152) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4372) G-vector shells 0.02 Mb ( 2161) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.08 Mb ( 600, 336) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 0.39 Mb ( 152, 2, 84) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 69.99806, renormalised to 70.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 93.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.19E-04, avg # of iterations = 1.9 total cpu time spent up to now is 27.4 secs total energy = -458.23296171 Ry Harris-Foulkes estimate = -458.39332470 Ry estimated scf accuracy < 0.37379727 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 39.0 secs total energy = -458.29702641 Ry Harris-Foulkes estimate = -458.36236845 Ry estimated scf accuracy < 0.24226378 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 2.0 total cpu time spent up to now is 49.2 secs total energy = -458.32381129 Ry Harris-Foulkes estimate = -458.32678090 Ry estimated scf accuracy < 0.01591744 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-05, avg # of iterations = 2.0 total cpu time spent up to now is 60.4 secs total energy = -458.32547973 Ry Harris-Foulkes estimate = -458.32542447 Ry estimated scf accuracy < 0.00271443 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-06, avg # of iterations = 1.0 total cpu time spent up to now is 69.8 secs total energy = -458.32563581 Ry Harris-Foulkes estimate = -458.32558616 Ry estimated scf accuracy < 0.00078210 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 1.0 total cpu time spent up to now is 79.2 secs total energy = -458.32567326 Ry Harris-Foulkes estimate = -458.32567207 Ry estimated scf accuracy < 0.00003922 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 90.8 secs total energy = -458.32567781 Ry Harris-Foulkes estimate = -458.32567994 Ry estimated scf accuracy < 0.00000636 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.08E-09, avg # of iterations = 2.0 total cpu time spent up to now is 103.0 secs total energy = -458.32567767 Ry Harris-Foulkes estimate = -458.32568090 Ry estimated scf accuracy < 0.00000553 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.91E-09, avg # of iterations = 2.0 total cpu time spent up to now is 115.0 secs total energy = -458.32567918 Ry Harris-Foulkes estimate = -458.32567932 Ry estimated scf accuracy < 0.00000040 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.71E-10, avg # of iterations = 2.0 total cpu time spent up to now is 126.5 secs total energy = -458.32567925 Ry Harris-Foulkes estimate = -458.32567925 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-11, avg # of iterations = 2.0 total cpu time spent up to now is 138.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9151 PWs) bands (ev): -55.3179 -55.3179 -55.2794 -55.2794 -31.1985 -31.1985 -31.1070 -31.1070 -28.8118 -28.8118 -28.6940 -28.6940 -28.6280 -28.6280 -28.5269 -28.5269 -10.3887 -10.3887 -9.7283 -9.7283 -9.6134 -9.6134 -9.5638 -9.5638 -9.4991 -9.4991 -9.3082 -9.3082 -0.3624 -0.3624 0.0031 0.0031 0.2650 0.2650 0.4456 0.4456 1.3094 1.3094 1.5678 1.5678 1.6072 1.6072 1.7078 1.7078 2.0193 2.0193 2.0989 2.0989 2.1113 2.1113 2.2428 2.2428 2.3204 2.3204 2.3797 2.3797 3.2980 3.2980 3.3400 3.3400 3.9110 3.9110 3.9481 3.9481 4.2409 4.2409 5.9906 5.9906 6.0573 6.0573 6.3793 6.3793 6.5083 6.5083 7.5146 7.5146 7.7206 7.7206 7.9537 7.9537 8.5433 8.5433 8.7639 8.7639 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 0.9991 0.9991 0.8961 0.8961 0.0000 0.0000 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 0.2721 ( 9182 PWs) bands (ev): -55.3137 -55.3137 -55.2839 -55.2839 -31.1853 -31.1847 -31.1173 -31.1168 -28.7790 -28.7783 -28.6858 -28.6857 -28.6366 -28.6366 -28.5671 -28.5663 -10.2786 -10.2783 -9.7087 -9.7064 -9.6923 -9.6912 -9.5910 -9.5883 -9.5197 -9.5196 -9.3346 -9.3333 -0.0979 -0.0955 0.3774 0.3777 0.4199 0.4317 0.6232 0.6264 1.1920 1.2034 1.2468 1.2533 1.3086 1.3174 1.5666 1.6038 1.6365 1.6404 1.8075 1.8624 1.8790 1.8895 2.3438 2.3540 2.6861 2.7225 2.8604 2.8893 3.0079 3.0103 3.1072 3.1193 3.6070 3.6102 3.8850 3.8867 4.8277 4.8299 5.9728 5.9894 6.0680 6.0734 6.3008 6.3248 6.4283 6.4298 7.2117 7.2153 7.9133 7.9183 8.0853 8.0864 8.6307 8.6365 8.8520 8.8534 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 0.9998 0.9992 0.7978 0.7263 0.0000 0.0000 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 0.0000-0.5441 ( 9218 PWs) bands (ev): -55.3070 -55.3070 -55.2908 -55.2908 -31.1644 -31.1644 -31.1342 -31.1342 -28.7226 -28.7226 -28.6723 -28.6723 -28.6512 -28.6512 -28.6288 -28.6288 -10.0521 -10.0521 -9.9303 -9.9303 -9.6770 -9.6770 -9.5795 -9.5795 -9.5470 -9.5470 -9.3542 -9.3542 0.5121 0.5121 0.6049 0.6049 0.7309 0.7309 0.8735 0.8735 0.9856 0.9856 1.0959 1.0959 1.2583 1.2583 1.3923 1.3923 1.4466 1.4466 1.5338 1.5338 1.6339 1.6339 1.7355 1.7355 2.6380 2.6380 2.7429 2.7429 3.3213 3.3213 3.4679 3.4679 3.5265 3.5265 3.7412 3.7412 5.5453 5.5453 6.0563 6.0563 6.0971 6.0971 6.1481 6.1481 6.2462 6.2462 6.2550 6.2550 8.4679 8.4679 8.6377 8.6377 8.6708 8.6708 8.8281 8.8281 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 0.9029 0.9029 0.3175 0.3175 0.0108 0.0108 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 0.2887-0.0000 ( 9180 PWs) bands (ev): -55.3180 -55.3180 -55.2795 -55.2795 -31.1985 -31.1985 -31.1071 -31.1071 -28.8118 -28.8118 -28.6941 -28.6941 -28.6281 -28.6281 -28.5269 -28.5269 -10.3174 -10.3173 -9.7403 -9.7381 -9.6604 -9.6581 -9.5524 -9.5505 -9.5146 -9.5127 -9.3445 -9.3442 -0.2839 -0.2838 0.1322 0.1325 0.3604 0.3621 0.6049 0.6055 1.3271 1.3300 1.4581 1.4678 1.5877 1.5930 1.6574 1.6660 1.8798 1.8818 1.9537 1.9633 2.0466 2.0579 2.1901 2.1906 2.3109 2.3144 2.7227 2.7383 2.9456 2.9561 3.4185 3.4246 3.6396 3.6493 3.8218 3.8219 4.2669 4.2706 5.9822 5.9828 6.0514 6.0524 6.1981 6.1994 6.5037 6.5056 7.7005 7.7008 7.8531 7.8548 8.0781 8.0795 8.6745 8.6766 8.8423 8.8461 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 0.9995 0.9995 0.9301 0.9253 0.0003 0.0003 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 0.2887 0.2721 ( 9184 PWs) bands (ev): -55.3136 -55.3136 -55.2840 -55.2840 -31.1853 -31.1848 -31.1172 -31.1167 -28.7790 -28.7783 -28.6858 -28.6857 -28.6367 -28.6366 -28.5671 -28.5663 -10.2129 -10.2127 -9.7268 -9.7232 -9.6932 -9.6887 -9.5956 -9.5897 -9.5486 -9.5475 -9.3698 -9.3677 -0.0671 -0.0642 0.3856 0.3931 0.5109 0.5150 0.7717 0.7783 1.0310 1.0452 1.1668 1.1945 1.3058 1.3244 1.5066 1.5273 1.6681 1.6737 1.8161 1.8380 1.9908 2.0074 2.4955 2.5031 2.6350 2.6474 2.7545 2.7657 2.9751 2.9844 3.2841 3.3097 3.4105 3.4351 3.7459 3.7587 4.9115 4.9128 5.9724 5.9976 6.0592 6.0726 6.1696 6.1979 6.4111 6.4181 7.3140 7.3194 7.8312 7.8389 8.0181 8.0226 8.6090 8.6173 8.8429 8.8445 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 0.9998 0.9986 0.8823 0.7376 0.0022 0.0003 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 0.2887-0.5441 ( 9234 PWs) bands (ev): -55.3071 -55.3071 -55.2909 -55.2909 -31.1644 -31.1644 -31.1342 -31.1342 -28.7226 -28.7226 -28.6723 -28.6723 -28.6512 -28.6512 -28.6288 -28.6288 -10.0036 -10.0027 -9.8841 -9.8834 -9.7021 -9.6985 -9.6112 -9.6086 -9.5712 -9.5695 -9.3841 -9.3829 0.3617 0.3622 0.4401 0.4439 0.7388 0.7564 0.8690 0.8772 1.0472 1.0525 1.1387 1.1969 1.2097 1.2191 1.2670 1.3084 1.4233 1.4916 1.5547 1.6302 1.7990 1.8142 1.8658 1.8828 2.9138 2.9325 2.9901 3.0123 3.2216 3.2565 3.2867 3.3527 3.4521 3.4745 3.6420 3.6653 5.6145 5.6185 5.9998 6.0111 6.0557 6.0958 6.1174 6.1450 6.2045 6.2188 6.4027 6.4153 8.1543 8.1651 8.2856 8.2956 8.5155 8.5279 8.6671 8.6792 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 0.9983 0.9961 0.9067 0.3375 0.0944 0.0135 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 9170 PWs) bands (ev): -55.3180 -55.3180 -55.2795 -55.2795 -31.1985 -31.1985 -31.1071 -31.1071 -28.8118 -28.8118 -28.6941 -28.6941 -28.6281 -28.6281 -28.5269 -28.5269 -10.2251 -10.2251 -9.7650 -9.7650 -9.7010 -9.7010 -9.5797 -9.5797 -9.5118 -9.5118 -9.3663 -9.3663 -0.2310 -0.2310 0.3010 0.3010 0.5244 0.5244 0.9643 0.9643 1.3120 1.3120 1.4267 1.4267 1.4298 1.4298 1.4843 1.4843 1.8093 1.8093 1.8831 1.8831 1.9240 1.9240 2.0546 2.0546 2.2177 2.2177 2.5823 2.5823 3.1761 3.1761 3.2713 3.2713 3.6112 3.6112 3.9334 3.9334 4.2165 4.2165 5.9076 5.9076 5.9857 5.9857 6.0523 6.0523 6.4898 6.4898 7.7422 7.7422 8.0843 8.0843 8.2461 8.2461 8.7259 8.7259 9.1747 9.1747 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 0.9994 0.9994 0.9257 0.9257 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 = 0.0000-0.5774 0.2721 ( 9202 PWs) bands (ev): -55.3136 -55.3136 -55.2841 -55.2841 -31.1854 -31.1848 -31.1173 -31.1168 -28.7791 -28.7784 -28.6858 -28.6857 -28.6367 -28.6367 -28.5671 -28.5663 -10.1270 -10.1269 -9.7632 -9.7593 -9.6987 -9.6934 -9.5961 -9.5905 -9.5813 -9.5759 -9.4010 -9.3978 -0.0401 -0.0358 0.4711 0.4849 0.6453 0.6598 0.8400 0.8418 0.9742 0.9828 1.1370 1.2278 1.2348 1.3165 1.3355 1.3663 1.6300 1.6356 1.7794 1.7896 2.1984 2.2158 2.3265 2.3458 2.6101 2.6324 2.7048 2.7444 2.9629 2.9863 3.2981 3.3210 3.4497 3.4631 3.8165 3.8219 4.9250 4.9263 5.8944 5.9235 6.0023 6.0257 6.0877 6.0997 6.3963 6.4050 7.3911 7.3962 7.8744 7.8841 8.0650 8.0670 8.6065 8.6160 8.7925 8.7945 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 0.9980 0.9888 0.4810 0.2767 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 = 0.0000-0.5774-0.5441 ( 9200 PWs) bands (ev): -55.3070 -55.3070 -55.2907 -55.2907 -31.1643 -31.1643 -31.1342 -31.1342 -28.7225 -28.7225 -28.6723 -28.6723 -28.6512 -28.6512 -28.6287 -28.6287 -9.9359 -9.9359 -9.8239 -9.8239 -9.7394 -9.7394 -9.6425 -9.6425 -9.6035 -9.6035 -9.4168 -9.4168 0.3210 0.3210 0.3971 0.3971 0.7098 0.7098 0.8331 0.8331 0.9323 0.9323 1.0350 1.0350 1.2185 1.2185 1.3471 1.3471 1.5680 1.5680 1.7416 1.7416 1.8967 1.8967 1.9656 1.9656 3.0269 3.0269 3.0629 3.0629 3.2709 3.2709 3.3657 3.3657 3.4922 3.4922 3.6383 3.6383 5.7080 5.7080 5.9081 5.9081 6.0207 6.0207 6.1396 6.1396 6.2016 6.2016 6.4535 6.4535 7.9299 7.9299 8.0460 8.0460 8.3594 8.3594 8.5096 8.5096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9922 0.9922 0.0200 0.0200 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1443-0.0000 ( 9180 PWs) bands (ev): -55.3180 -55.3180 -55.2795 -55.2795 -31.1985 -31.1985 -31.1071 -31.1071 -28.8118 -28.8118 -28.6941 -28.6941 -28.6281 -28.6281 -28.5269 -28.5269 -10.3174 -10.3173 -9.7403 -9.7381 -9.6604 -9.6581 -9.5524 -9.5505 -9.5146 -9.5127 -9.3445 -9.3442 -0.2839 -0.2838 0.1322 0.1325 0.3604 0.3621 0.6049 0.6055 1.3271 1.3300 1.4581 1.4678 1.5877 1.5930 1.6574 1.6660 1.8798 1.8818 1.9537 1.9633 2.0466 2.0579 2.1901 2.1906 2.3109 2.3144 2.7227 2.7383 2.9456 2.9561 3.4185 3.4246 3.6396 3.6493 3.8218 3.8219 4.2669 4.2706 5.9822 5.9828 6.0514 6.0524 6.1981 6.1994 6.5037 6.5056 7.7005 7.7008 7.8531 7.8548 8.0781 8.0795 8.6745 8.6766 8.8423 8.8461 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 0.9995 0.9995 0.9301 0.9253 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1443 0.2721 ( 9184 PWs) bands (ev): -55.3136 -55.3136 -55.2840 -55.2840 -31.1853 -31.1848 -31.1172 -31.1167 -28.7790 -28.7783 -28.6858 -28.6857 -28.6367 -28.6366 -28.5671 -28.5663 -10.2129 -10.2127 -9.7268 -9.7232 -9.6932 -9.6887 -9.5956 -9.5897 -9.5486 -9.5475 -9.3698 -9.3677 -0.0671 -0.0642 0.3856 0.3931 0.5109 0.5150 0.7717 0.7783 1.0310 1.0452 1.1668 1.1945 1.3058 1.3244 1.5066 1.5273 1.6681 1.6737 1.8161 1.8380 1.9908 2.0074 2.4955 2.5031 2.6350 2.6474 2.7545 2.7657 2.9751 2.9844 3.2841 3.3097 3.4105 3.4351 3.7459 3.7587 4.9115 4.9128 5.9724 5.9976 6.0592 6.0726 6.1696 6.1979 6.4111 6.4181 7.3140 7.3194 7.8312 7.8389 8.0181 8.0226 8.6090 8.6173 8.8429 8.8445 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 0.9998 0.9986 0.8823 0.7376 0.0022 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1443-0.5441 ( 9234 PWs) bands (ev): -55.3071 -55.3071 -55.2909 -55.2909 -31.1644 -31.1644 -31.1342 -31.1342 -28.7226 -28.7226 -28.6723 -28.6723 -28.6512 -28.6512 -28.6288 -28.6288 -10.0036 -10.0027 -9.8841 -9.8834 -9.7021 -9.6985 -9.6112 -9.6086 -9.5712 -9.5695 -9.3841 -9.3829 0.3617 0.3622 0.4401 0.4439 0.7388 0.7564 0.8690 0.8772 1.0472 1.0525 1.1387 1.1969 1.2097 1.2191 1.2670 1.3084 1.4233 1.4916 1.5547 1.6302 1.7990 1.8142 1.8658 1.8828 2.9138 2.9325 2.9901 3.0123 3.2216 3.2565 3.2867 3.3527 3.4521 3.4745 3.6420 3.6653 5.6145 5.6185 5.9998 6.0111 6.0557 6.0958 6.1174 6.1450 6.2045 6.2188 6.4027 6.4153 8.1543 8.1651 8.2856 8.2956 8.5155 8.5279 8.6671 8.6792 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 0.9983 0.9961 0.9067 0.3375 0.0944 0.0135 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 9230 PWs) bands (ev): -55.3182 -55.3182 -55.2797 -55.2797 -31.1986 -31.1986 -31.1071 -31.1071 -28.8119 -28.8119 -28.6942 -28.6942 -28.6282 -28.6282 -28.5270 -28.5270 -10.2265 -10.2265 -9.7582 -9.7582 -9.7043 -9.7043 -9.5703 -9.5703 -9.5249 -9.5249 -9.3649 -9.3649 -0.1573 -0.1573 0.2998 0.2998 0.4471 0.4471 0.8709 0.8709 1.3044 1.3044 1.3514 1.3514 1.4983 1.4983 1.5401 1.5401 1.7031 1.7031 1.8699 1.8699 1.8986 1.8986 2.2759 2.2759 2.3627 2.3627 2.5830 2.5830 3.0652 3.0652 3.2211 3.2211 3.5591 3.5591 3.9582 3.9582 4.2094 4.2094 5.9639 5.9639 6.0202 6.0202 6.0623 6.0623 6.4116 6.4116 7.9300 7.9300 8.0096 8.0096 8.1371 8.1371 8.9279 8.9279 9.0177 9.0177 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 0.9999 0.9999 0.9925 0.9925 0.8569 0.8569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2721 ( 9194 PWs) bands (ev): -55.3136 -55.3136 -55.2841 -55.2841 -31.1854 -31.1848 -31.1172 -31.1167 -28.7791 -28.7784 -28.6858 -28.6857 -28.6367 -28.6367 -28.5671 -28.5663 -10.1290 -10.1290 -9.7447 -9.7433 -9.7122 -9.7086 -9.5938 -9.5866 -9.5818 -9.5808 -9.4024 -9.3991 0.0100 0.0128 0.5036 0.5039 0.5612 0.5661 0.8638 0.8750 0.9851 1.0088 1.0601 1.0752 1.2682 1.2884 1.3657 1.3950 1.5987 1.6025 1.8792 1.8894 2.1244 2.1271 2.3574 2.3599 2.6169 2.6456 2.7077 2.7351 3.0897 3.1068 3.2162 3.2201 3.4267 3.4467 3.8515 3.8568 4.9194 4.9205 5.9392 5.9903 6.0074 6.0304 6.0919 6.1161 6.3364 6.3457 7.4076 7.4115 7.8540 7.8638 7.9633 7.9650 8.5892 8.5981 8.9700 8.9701 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 0.9992 0.9971 0.9842 0.4043 0.1030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5441 ( 9178 PWs) bands (ev): -55.3069 -55.3069 -55.2907 -55.2907 -31.1643 -31.1643 -31.1342 -31.1342 -28.7225 -28.7225 -28.6723 -28.6723 -28.6511 -28.6511 -28.6287 -28.6287 -9.9395 -9.9395 -9.8264 -9.8264 -9.7252 -9.7252 -9.6532 -9.6532 -9.5967 -9.5967 -9.4211 -9.4211 0.3755 0.3755 0.4502 0.4502 0.6811 0.6811 0.8063 0.8063 0.8339 0.8339 0.9436 0.9436 1.3600 1.3600 1.4490 1.4490 1.5428 1.5428 1.6235 1.6235 1.8923 1.8923 1.9626 1.9626 3.0480 3.0480 3.0912 3.0912 3.2564 3.2564 3.3384 3.3384 3.5095 3.5095 3.6755 3.6755 5.7025 5.7025 5.9358 5.9358 6.0435 6.0435 6.1048 6.1048 6.1806 6.1806 6.4508 6.4508 7.9505 7.9505 8.0794 8.0794 8.3547 8.3547 8.5023 8.5023 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 0.9598 0.9598 0.2086 0.2086 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330 0.0000 ( 9230 PWs) bands (ev): -55.3182 -55.3182 -55.2797 -55.2797 -31.1986 -31.1986 -31.1071 -31.1071 -28.8119 -28.8119 -28.6942 -28.6942 -28.6282 -28.6282 -28.5270 -28.5270 -10.2205 -10.2204 -9.7622 -9.7594 -9.6954 -9.6912 -9.6158 -9.6145 -9.5219 -9.5219 -9.3368 -9.3367 -0.1226 -0.1225 0.3046 0.3057 0.4301 0.4322 0.7824 0.7833 1.3375 1.3419 1.4021 1.4057 1.4783 1.4785 1.5338 1.5348 1.6701 1.6715 1.7504 1.7515 1.9687 1.9735 2.2641 2.2653 2.3989 2.3992 2.6939 2.7016 3.0588 3.0645 3.1778 3.1779 3.5947 3.5961 3.9155 3.9170 4.2023 4.2027 5.9742 5.9749 6.0457 6.0472 6.1319 6.1340 6.3280 6.3309 7.7790 7.7802 8.0354 8.0375 8.2468 8.2476 8.8109 8.8124 9.1088 9.1102 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 0.9997 0.9997 0.9528 0.9477 0.0347 0.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330 0.2721 ( 9194 PWs) bands (ev): -55.3136 -55.3136 -55.2841 -55.2841 -31.1854 -31.1848 -31.1172 -31.1167 -28.7791 -28.7784 -28.6858 -28.6857 -28.6367 -28.6367 -28.5671 -28.5663 -10.1232 -10.1230 -9.7584 -9.7555 -9.6975 -9.6928 -9.6233 -9.6216 -9.5824 -9.5756 -9.3797 -9.3769 0.0390 0.0418 0.4756 0.4890 0.5361 0.5420 0.8023 0.8192 0.9748 0.9843 1.0478 1.0763 1.2075 1.2463 1.5255 1.5352 1.6029 1.6163 1.8648 1.8882 2.1053 2.1127 2.4305 2.4425 2.5931 2.6237 2.7050 2.7433 3.1185 3.1327 3.2038 3.2289 3.4083 3.4159 3.8016 3.8064 4.9134 4.9157 5.9531 5.9870 6.0560 6.0757 6.1097 6.1524 6.2800 6.2877 7.3823 7.3881 7.8159 7.8236 8.0119 8.0162 8.6785 8.6835 8.8731 8.8750 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 0.9999 0.9993 0.9048 0.6914 0.1547 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330-0.5441 ( 9178 PWs) bands (ev): -55.3069 -55.3069 -55.2907 -55.2907 -31.1643 -31.1643 -31.1342 -31.1342 -28.7225 -28.7225 -28.6723 -28.6723 -28.6511 -28.6511 -28.6287 -28.6287 -9.9363 -9.9349 -9.8194 -9.8183 -9.7484 -9.7449 -9.6362 -9.6344 -9.6196 -9.6178 -9.4067 -9.4057 0.3542 0.3587 0.4388 0.4443 0.6346 0.6700 0.7434 0.7666 0.8106 0.8323 0.9074 0.9344 1.4095 1.4444 1.4962 1.5230 1.5893 1.6197 1.6779 1.7546 1.8052 1.8377 1.9526 1.9592 3.0340 3.0462 3.1024 3.1271 3.2448 3.2656 3.3433 3.3896 3.4643 3.4726 3.5856 3.6050 5.6830 5.6848 5.9675 5.9708 6.0530 6.0567 6.0872 6.0937 6.1848 6.1851 6.4413 6.4414 8.0562 8.0615 8.1838 8.1872 8.2437 8.2495 8.3895 8.3944 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 0.9998 0.9998 0.9224 0.9006 0.4904 0.3734 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1443-0.0000 ( 9180 PWs) bands (ev): -55.3180 -55.3180 -55.2795 -55.2795 -31.1985 -31.1985 -31.1071 -31.1071 -28.8118 -28.8118 -28.6941 -28.6941 -28.6281 -28.6281 -28.5269 -28.5269 -10.3137 -10.3136 -9.7400 -9.7379 -9.6398 -9.6318 -9.5875 -9.5782 -9.5457 -9.5421 -9.3096 -9.3094 -0.2488 -0.2487 0.1344 0.1344 0.2911 0.2919 0.6116 0.6123 1.4010 1.4025 1.4445 1.4623 1.5374 1.5622 1.6527 1.6652 1.8531 1.8662 1.9073 1.9149 2.0653 2.0705 2.1635 2.1733 2.3953 2.3971 2.6530 2.6579 2.9920 3.0019 3.4650 3.4884 3.6279 3.6435 3.8319 3.8330 4.2593 4.2611 5.9845 5.9859 6.0539 6.0561 6.2782 6.2867 6.4165 6.4256 7.5328 7.5348 7.9783 7.9854 8.0975 8.1024 8.5522 8.5566 8.9388 8.9441 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 0.9995 0.9994 0.9174 0.9043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1443 0.2721 ( 9184 PWs) bands (ev): -55.3136 -55.3136 -55.2840 -55.2840 -31.1853 -31.1848 -31.1172 -31.1167 -28.7790 -28.7783 -28.6858 -28.6857 -28.6367 -28.6366 -28.5671 -28.5663 -10.2096 -10.2093 -9.7326 -9.7319 -9.6755 -9.6704 -9.6130 -9.6055 -9.5702 -9.5666 -9.3461 -9.3443 -0.0439 -0.0421 0.3678 0.3776 0.4434 0.4499 0.8118 0.8207 1.0190 1.0265 1.1740 1.2155 1.2735 1.2933 1.4820 1.5127 1.7172 1.7272 1.7948 1.8163 2.0415 2.0496 2.4950 2.5087 2.6754 2.7217 2.7394 2.7896 2.9405 2.9618 3.2987 3.3114 3.4164 3.4388 3.6994 3.7083 4.8993 4.9025 5.9648 5.9840 6.0825 6.0906 6.2290 6.2552 6.3525 6.3601 7.2969 7.3001 7.8762 7.8837 8.0003 8.0052 8.6331 8.6387 8.7896 8.7959 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 0.9999 0.9995 0.5755 0.4285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1443-0.5441 ( 9232 PWs) bands (ev): -55.3071 -55.3071 -55.2909 -55.2909 -31.1644 -31.1644 -31.1342 -31.1342 -28.7225 -28.7225 -28.6723 -28.6723 -28.6512 -28.6512 -28.6288 -28.6288 -10.0022 -10.0010 -9.8804 -9.8791 -9.7160 -9.7123 -9.5984 -9.5963 -9.5871 -9.5848 -9.3721 -9.3706 0.3479 0.3602 0.4351 0.4485 0.6328 0.6919 0.7754 0.8020 0.9981 1.0334 1.1259 1.1707 1.3255 1.3275 1.3912 1.4416 1.5208 1.5703 1.6598 1.6801 1.7257 1.7262 1.8315 1.8395 2.9051 2.9119 2.9949 3.0036 3.2269 3.2638 3.3693 3.3723 3.4244 3.4426 3.5732 3.5831 5.5990 5.6081 6.0113 6.0406 6.0609 6.0961 6.1216 6.1273 6.2049 6.2250 6.3870 6.4047 8.3073 8.3183 8.3682 8.3783 8.4189 8.4322 8.5357 8.5457 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 0.9961 0.9671 0.8691 0.3333 0.0710 0.0478 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2887 0.0000 ( 9170 PWs) bands (ev): -55.3180 -55.3180 -55.2795 -55.2795 -31.1985 -31.1985 -31.1071 -31.1071 -28.8118 -28.8118 -28.6941 -28.6941 -28.6281 -28.6281 -28.5269 -28.5269 -10.2251 -10.2251 -9.7650 -9.7650 -9.7010 -9.7010 -9.5797 -9.5797 -9.5118 -9.5118 -9.3663 -9.3663 -0.2310 -0.2310 0.3010 0.3010 0.5244 0.5244 0.9643 0.9643 1.3120 1.3120 1.4267 1.4267 1.4298 1.4298 1.4843 1.4843 1.8093 1.8093 1.8831 1.8831 1.9240 1.9240 2.0546 2.0546 2.2177 2.2177 2.5823 2.5823 3.1761 3.1761 3.2713 3.2713 3.6112 3.6112 3.9334 3.9334 4.2165 4.2165 5.9076 5.9076 5.9857 5.9857 6.0523 6.0523 6.4898 6.4898 7.7422 7.7422 8.0843 8.0843 8.2461 8.2461 8.7259 8.7259 9.1747 9.1747 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 0.9994 0.9994 0.9257 0.9257 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 =-0.5000-0.2887 0.2721 ( 9202 PWs) bands (ev): -55.3136 -55.3136 -55.2841 -55.2841 -31.1854 -31.1848 -31.1173 -31.1168 -28.7791 -28.7784 -28.6858 -28.6857 -28.6367 -28.6367 -28.5671 -28.5663 -10.1270 -10.1269 -9.7632 -9.7593 -9.6987 -9.6934 -9.5961 -9.5905 -9.5813 -9.5759 -9.4010 -9.3978 -0.0401 -0.0358 0.4711 0.4849 0.6453 0.6598 0.8400 0.8418 0.9742 0.9828 1.1370 1.2278 1.2348 1.3165 1.3355 1.3663 1.6300 1.6356 1.7794 1.7896 2.1984 2.2158 2.3265 2.3458 2.6101 2.6324 2.7048 2.7444 2.9629 2.9863 3.2981 3.3210 3.4497 3.4631 3.8165 3.8219 4.9250 4.9263 5.8944 5.9235 6.0023 6.0257 6.0877 6.0997 6.3963 6.4050 7.3911 7.3962 7.8744 7.8841 8.0650 8.0670 8.6065 8.6160 8.7925 8.7945 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 0.9980 0.9888 0.4810 0.2767 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 =-0.5000-0.2887-0.5441 ( 9200 PWs) bands (ev): -55.3070 -55.3070 -55.2907 -55.2907 -31.1643 -31.1643 -31.1342 -31.1342 -28.7225 -28.7225 -28.6723 -28.6723 -28.6512 -28.6512 -28.6287 -28.6287 -9.9359 -9.9359 -9.8239 -9.8239 -9.7394 -9.7394 -9.6425 -9.6425 -9.6035 -9.6035 -9.4168 -9.4168 0.3210 0.3210 0.3971 0.3971 0.7098 0.7098 0.8331 0.8331 0.9323 0.9323 1.0350 1.0350 1.2185 1.2185 1.3471 1.3471 1.5680 1.5680 1.7416 1.7416 1.8967 1.8967 1.9656 1.9656 3.0269 3.0269 3.0629 3.0629 3.2709 3.2709 3.3657 3.3657 3.4922 3.4922 3.6383 3.6383 5.7080 5.7080 5.9081 5.9081 6.0207 6.0207 6.1396 6.1396 6.2016 6.2016 6.4535 6.4535 7.9299 7.9299 8.0460 8.0460 8.3594 8.3594 8.5096 8.5096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9922 0.9922 0.0200 0.0200 0.0002 0.0002 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 ( 9230 PWs) bands (ev): -55.3182 -55.3182 -55.2797 -55.2797 -31.1986 -31.1986 -31.1071 -31.1071 -28.8119 -28.8119 -28.6942 -28.6942 -28.6282 -28.6282 -28.5270 -28.5270 -10.2205 -10.2204 -9.7622 -9.7594 -9.6954 -9.6912 -9.6158 -9.6145 -9.5219 -9.5219 -9.3368 -9.3367 -0.1226 -0.1225 0.3046 0.3057 0.4301 0.4322 0.7824 0.7833 1.3375 1.3419 1.4021 1.4057 1.4783 1.4785 1.5338 1.5348 1.6701 1.6715 1.7504 1.7515 1.9687 1.9735 2.2641 2.2653 2.3989 2.3992 2.6939 2.7016 3.0588 3.0645 3.1778 3.1779 3.5947 3.5961 3.9155 3.9170 4.2023 4.2027 5.9742 5.9749 6.0457 6.0472 6.1319 6.1340 6.3280 6.3309 7.7790 7.7802 8.0354 8.0375 8.2468 8.2476 8.8109 8.8124 9.1088 9.1102 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 0.9997 0.9997 0.9528 0.9477 0.0347 0.0298 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 0.2721 ( 9194 PWs) bands (ev): -55.3136 -55.3136 -55.2841 -55.2841 -31.1854 -31.1848 -31.1172 -31.1167 -28.7791 -28.7784 -28.6858 -28.6857 -28.6367 -28.6367 -28.5671 -28.5663 -10.1232 -10.1230 -9.7584 -9.7555 -9.6975 -9.6928 -9.6233 -9.6216 -9.5824 -9.5756 -9.3797 -9.3769 0.0390 0.0418 0.4756 0.4890 0.5361 0.5420 0.8023 0.8192 0.9748 0.9843 1.0478 1.0763 1.2075 1.2463 1.5255 1.5352 1.6029 1.6163 1.8648 1.8882 2.1053 2.1127 2.4305 2.4425 2.5931 2.6237 2.7050 2.7433 3.1185 3.1327 3.2038 3.2289 3.4083 3.4159 3.8016 3.8064 4.9134 4.9157 5.9531 5.9870 6.0560 6.0757 6.1097 6.1524 6.2800 6.2877 7.3823 7.3881 7.8159 7.8236 8.0119 8.0162 8.6785 8.6835 8.8731 8.8750 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 0.9999 0.9993 0.9048 0.6914 0.1547 0.0079 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 =-0.5000-0.0000-0.5441 ( 9178 PWs) bands (ev): -55.3069 -55.3069 -55.2907 -55.2907 -31.1643 -31.1643 -31.1342 -31.1342 -28.7225 -28.7225 -28.6723 -28.6723 -28.6511 -28.6511 -28.6287 -28.6287 -9.9363 -9.9349 -9.8194 -9.8183 -9.7484 -9.7449 -9.6362 -9.6344 -9.6196 -9.6178 -9.4067 -9.4057 0.3542 0.3587 0.4388 0.4443 0.6346 0.6700 0.7434 0.7666 0.8106 0.8323 0.9074 0.9344 1.4095 1.4444 1.4962 1.5230 1.5893 1.6197 1.6779 1.7546 1.8052 1.8377 1.9526 1.9592 3.0340 3.0462 3.1024 3.1271 3.2448 3.2656 3.3433 3.3896 3.4643 3.4726 3.5856 3.6050 5.6830 5.6848 5.9675 5.9708 6.0530 6.0567 6.0872 6.0937 6.1848 6.1851 6.4413 6.4414 8.0562 8.0615 8.1838 8.1872 8.2437 8.2495 8.3895 8.3944 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 0.9998 0.9998 0.9224 0.9006 0.4904 0.3734 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8660 0.0000 ( 9170 PWs) bands (ev): -55.3180 -55.3180 -55.2795 -55.2795 -31.1985 -31.1985 -31.1071 -31.1071 -28.8118 -28.8118 -28.6941 -28.6941 -28.6281 -28.6281 -28.5269 -28.5269 -10.2127 -10.2127 -9.7793 -9.7793 -9.6560 -9.6560 -9.6459 -9.6459 -9.5457 -9.5457 -9.3079 -9.3079 -0.1640 -0.1640 0.3069 0.3069 0.4073 0.4073 0.9112 0.9112 1.3090 1.3090 1.4381 1.4381 1.5573 1.5573 1.6233 1.6233 1.6773 1.6773 1.7834 1.7834 1.8889 1.8889 1.9776 1.9776 2.2234 2.2234 2.7471 2.7471 3.0939 3.0939 3.3573 3.3573 3.7133 3.7133 3.8717 3.8717 4.1993 4.1993 5.9726 5.9726 6.0317 6.0317 6.0705 6.0705 6.3881 6.3881 7.5394 7.5394 8.2336 8.2336 8.2693 8.2693 8.5359 8.5359 9.3443 9.3443 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 0.9998 0.9998 0.9827 0.9827 0.7667 0.7667 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 =-0.5000-0.8660 0.2721 ( 9202 PWs) bands (ev): -55.3136 -55.3136 -55.2841 -55.2841 -31.1854 -31.1848 -31.1173 -31.1168 -28.7791 -28.7784 -28.6858 -28.6857 -28.6367 -28.6367 -28.5671 -28.5663 -10.1151 -10.1148 -9.7771 -9.7766 -9.6698 -9.6662 -9.6486 -9.6468 -9.5943 -9.5857 -9.3578 -9.3554 0.0004 0.0005 0.4608 0.4643 0.5488 0.5553 0.7787 0.7793 1.0134 1.0294 1.0872 1.1059 1.3034 1.3222 1.4474 1.4509 1.6295 1.6320 1.7852 1.8041 2.2256 2.2378 2.4186 2.4259 2.6106 2.6264 2.7092 2.7423 3.0234 3.0371 3.2257 3.2472 3.4773 3.4830 3.7458 3.7504 4.9052 4.9087 5.9332 5.9627 6.0504 6.0847 6.1025 6.1148 6.3182 6.3297 7.3424 7.3467 7.9351 7.9448 8.0435 8.0476 8.5631 8.5681 8.8257 8.8280 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 0.9999 0.9350 0.5354 0.2370 0.1123 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 =-0.5000-0.8660-0.5441 ( 9200 PWs) bands (ev): -55.3070 -55.3070 -55.2907 -55.2907 -31.1643 -31.1643 -31.1342 -31.1342 -28.7225 -28.7225 -28.6723 -28.6723 -28.6512 -28.6512 -28.6287 -28.6287 -9.9270 -9.9270 -9.8071 -9.8071 -9.7726 -9.7726 -9.6468 -9.6468 -9.6165 -9.6165 -9.3905 -9.3905 0.2898 0.2898 0.3783 0.3783 0.6379 0.6379 0.7614 0.7614 0.8568 0.8568 0.9673 0.9673 1.4371 1.4371 1.5466 1.5466 1.6511 1.6511 1.7548 1.7548 1.8528 1.8528 1.9462 1.9462 3.0191 3.0191 3.1165 3.1165 3.2581 3.2581 3.3717 3.3717 3.4301 3.4301 3.5279 3.5279 5.6732 5.6732 5.9566 5.9566 6.0381 6.0381 6.1170 6.1170 6.2037 6.2037 6.4398 6.4398 8.0732 8.0732 8.1740 8.1740 8.2353 8.2353 8.3939 8.3939 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 0.9999 0.9999 0.9725 0.9725 0.0968 0.0968 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0866 ev ! total energy = -458.32567926 Ry Harris-Foulkes estimate = -458.32567926 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -258.98771801 Ry hartree contribution = 151.06589055 Ry xc contribution = -91.08868429 Ry ewald contribution = -259.31400911 Ry smearing contrib. (-TS) = -0.00115840 Ry convergence has been achieved in 11 iterations Writing output data file MoBr3.save init_run : 4.15s CPU 4.48s WALL ( 1 calls) electrons : 126.44s CPU 132.93s WALL ( 1 calls) Called by init_run: wfcinit : 3.47s CPU 3.64s WALL ( 1 calls) potinit : 0.10s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 105.80s CPU 110.76s WALL ( 12 calls) sum_band : 18.32s CPU 19.63s WALL ( 12 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.11s CPU 0.12s WALL ( 12 calls) newd : 2.26s CPU 2.26s WALL ( 12 calls) mix_rho : 0.10s CPU 0.11s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.26s WALL ( 750 calls) cegterg : 101.43s CPU 106.38s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.90s WALL ( 360 calls) addusdens : 1.07s CPU 1.07s WALL ( 12 calls) Called by *egterg: h_psi : 77.67s CPU 80.88s WALL ( 1049 calls) s_psi : 4.08s CPU 4.05s WALL ( 1049 calls) g_psi : 0.21s CPU 0.20s WALL ( 659 calls) cdiaghg : 12.21s CPU 11.98s WALL ( 989 calls) cegterg:over : 4.02s CPU 3.84s WALL ( 659 calls) cegterg:upda : 1.36s CPU 1.61s WALL ( 659 calls) cegterg:last : 0.81s CPU 0.95s WALL ( 360 calls) Called by h_psi: h_psi:vloc : 71.92s CPU 74.79s WALL ( 1049 calls) h_psi:vnl : 5.66s CPU 5.94s WALL ( 1049 calls) add_vuspsi : 2.57s CPU 2.94s WALL ( 1049 calls) General routines calbec : 4.33s CPU 4.18s WALL ( 1409 calls) fft : 0.30s CPU 0.32s WALL ( 366 calls) ffts : 0.05s CPU 0.05s WALL ( 96 calls) fftw : 84.46s CPU 85.92s WALL ( 355776 calls) interpolate : 0.13s CPU 0.13s WALL ( 96 calls) Parallel routines fft_scatter : 65.58s CPU 45.07s WALL ( 356238 calls) PWSCF : 2m15.84s CPU 2m24.25s WALL This run was terminated on: 19:17:17 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=