Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 20: 6:33 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 36 processors 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 236 111 30 18661 6028 858 Max 237 112 31 18668 6066 861 Sum 8527 4025 1093 671949 217727 30939 bravais-lattice index = 14 lattice parameter (alat) = 14.9969 a.u. unit-cell volume = 4557.2790 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 146.00 number of Kohn-Sham states= 176 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 424.0000 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)= 14.996865 celldm(2)= 1.133065 celldm(3)= 1.254914 celldm(4)= 0.061397 celldm(5)= 0.286692 celldm(6)= 0.124294 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.140833 1.124278 0.000000 ) a(3) = ( 0.359774 0.032583 1.201795 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.125266 -0.295967 ) b(2) = ( 0.000000 0.889460 -0.024115 ) b(3) = ( 0.000000 0.000000 0.832089 ) PseudoPot. # 1 for Br read from file: /users/gautes/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 PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Br 7.00 79.90400 Br( 1.00) Te 6.00 127.60000 Te( 1.00) Au 11.00 196.96660 Au( 1.00) 2 Sym. Ops., with 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 inversion 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_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2773629), wk = 0.0555556 k( 3) = ( 0.0000000 0.2964866 -0.0080383), wk = 0.0555556 k( 4) = ( 0.0000000 0.2964866 0.2693246), wk = 0.0555556 k( 5) = ( 0.0000000 0.2964866 -0.2854012), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0313164 -0.0739918), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0313164 0.2033710), wk = 0.0555556 k( 8) = ( 0.2500000 -0.0313164 -0.3513547), wk = 0.0555556 k( 9) = ( 0.2500000 0.2651702 -0.0820301), wk = 0.0555556 k( 10) = ( 0.2500000 0.2651702 0.1953328), wk = 0.0555556 k( 11) = ( 0.2500000 0.2651702 -0.3593930), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3278030 -0.0659536), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3278030 0.2114093), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3278030 -0.3433164), wk = 0.0555556 k( 15) = ( -0.5000000 0.0626328 0.1479837), wk = 0.0277778 k( 16) = ( -0.5000000 0.0626328 0.4253466), wk = 0.0555556 k( 17) = ( -0.5000000 0.3591194 0.1399454), wk = 0.0555556 k( 18) = ( -0.5000000 0.3591194 0.4173083), wk = 0.0555556 k( 19) = ( -0.5000000 0.3591194 -0.1374175), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 671949 G-vectors FFT dimensions: ( 100, 120, 125) Smooth grid: 217727 G-vectors FFT dimensions: ( 72, 80, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.13 Mb ( 1538, 176) NL pseudopotentials 4.22 Mb ( 769, 360) Each V/rho on FFT grid 0.73 Mb ( 48000) Each G-vector array 0.14 Mb ( 18667) G-vector shells 0.14 Mb ( 18421) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 16.52 Mb ( 1538, 704) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 1.93 Mb ( 360, 2, 176) Arrays for rho mixing 5.86 Mb ( 48000, 8) Initial potential from superposition of free atoms starting charge 145.99896, renormalised to 146.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 15.7 secs per-process dynamical memory: 165.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 53.7 secs total energy = -703.70645711 Ry Harris-Foulkes estimate = -705.21054320 Ry estimated scf accuracy < 1.89740117 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 4.0 total cpu time spent up to now is 102.2 secs total energy = -703.74810395 Ry Harris-Foulkes estimate = -706.08080396 Ry estimated scf accuracy < 5.65218870 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 3.5 total cpu time spent up to now is 142.6 secs total energy = -704.75289844 Ry Harris-Foulkes estimate = -704.91245030 Ry estimated scf accuracy < 0.36097460 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 4.2 total cpu time spent up to now is 182.4 secs total energy = -704.82905580 Ry Harris-Foulkes estimate = -704.84063307 Ry estimated scf accuracy < 0.02192716 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 7.1 total cpu time spent up to now is 234.6 secs total energy = -704.83375606 Ry Harris-Foulkes estimate = -704.84117761 Ry estimated scf accuracy < 0.01712760 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 4.1 total cpu time spent up to now is 272.9 secs total energy = -704.83671080 Ry Harris-Foulkes estimate = -704.83860939 Ry estimated scf accuracy < 0.00446916 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-06, avg # of iterations = 4.2 total cpu time spent up to now is 310.0 secs total energy = -704.83756658 Ry Harris-Foulkes estimate = -704.83783972 Ry estimated scf accuracy < 0.00060501 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-07, avg # of iterations = 3.3 total cpu time spent up to now is 347.6 secs total energy = -704.83770503 Ry Harris-Foulkes estimate = -704.83774770 Ry estimated scf accuracy < 0.00008908 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-08, avg # of iterations = 2.0 total cpu time spent up to now is 383.7 secs total energy = -704.83772509 Ry Harris-Foulkes estimate = -704.83772911 Ry estimated scf accuracy < 0.00000804 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-09, avg # of iterations = 2.9 total cpu time spent up to now is 422.2 secs total energy = -704.83772702 Ry Harris-Foulkes estimate = -704.83772821 Ry estimated scf accuracy < 0.00000271 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 2.2 total cpu time spent up to now is 458.4 secs total energy = -704.83772761 Ry Harris-Foulkes estimate = -704.83772771 Ry estimated scf accuracy < 0.00000021 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 2.3 total cpu time spent up to now is 496.0 secs total energy = -704.83772767 Ry Harris-Foulkes estimate = -704.83772769 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 2.0 total cpu time spent up to now is 532.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27181 PWs) bands (ev): -13.2833 -13.2833 -13.1660 -13.1660 -13.1214 -13.1214 -12.1981 -12.1981 -12.1496 -12.1496 -12.0016 -12.0016 -11.9817 -11.9817 -11.9566 -11.9566 -11.8784 -11.8784 -11.7173 -11.7173 -11.6914 -11.6914 -11.6186 -11.6186 -11.6081 -11.6081 -11.3618 -11.3618 -11.3145 -11.3145 -10.2729 -10.2729 -8.3661 -8.3661 -8.2354 -8.2354 -3.7702 -3.7702 -3.7436 -3.7436 -3.3388 -3.3388 -3.2846 -3.2846 -2.7993 -2.7993 -2.7441 -2.7441 -2.5846 -2.5846 -2.5078 -2.5078 -2.3497 -2.3497 -2.3487 -2.3487 -2.2657 -2.2657 -2.1811 -2.1811 -2.0142 -2.0142 -1.8425 -1.8425 -1.7414 -1.7414 -1.3326 -1.3326 -1.2580 -1.2580 -0.8136 -0.8136 -0.7334 -0.7334 -0.5308 -0.5308 -0.5126 -0.5126 -0.3885 -0.3885 -0.3270 -0.3270 -0.1495 -0.1495 -0.0889 -0.0889 0.0334 0.0334 0.1449 0.1449 0.1652 0.1652 0.2972 0.2972 0.3592 0.3592 0.3641 0.3641 0.5322 0.5322 0.6066 0.6066 0.7537 0.7537 0.8468 0.8468 0.8892 0.8892 0.9344 0.9344 0.9423 0.9423 1.0021 1.0021 1.1326 1.1326 1.2275 1.2275 1.2571 1.2571 1.3003 1.3003 1.3686 1.3686 1.4176 1.4176 1.4764 1.4764 1.5400 1.5400 1.6394 1.6394 1.6417 1.6417 1.7628 1.7628 1.8499 1.8499 1.9714 1.9714 2.0235 2.0235 2.0755 2.0755 2.2854 2.2854 3.4585 3.4585 3.4777 3.4777 4.5150 4.5150 4.6786 4.6786 4.7579 4.7579 4.9516 4.9516 5.0857 5.0857 5.0899 5.0899 5.3513 5.3513 6.4116 6.4116 7.0407 7.0407 7.7043 7.7043 8.4169 8.4169 8.5950 8.5950 9.5506 9.5507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2774 ( 27167 PWs) bands (ev): -13.2595 -13.2595 -13.1926 -13.1926 -13.1204 -13.1204 -12.2043 -12.2043 -12.1680 -12.1680 -11.9960 -11.9960 -11.9775 -11.9775 -11.9225 -11.9225 -11.8851 -11.8851 -11.7170 -11.7170 -11.7007 -11.7007 -11.6301 -11.6301 -11.5964 -11.5964 -11.3527 -11.3527 -11.3246 -11.3246 -10.2728 -10.2728 -8.3370 -8.3370 -8.2673 -8.2673 -3.7780 -3.7780 -3.7378 -3.7378 -3.3325 -3.3325 -3.2790 -3.2790 -2.8039 -2.8039 -2.7345 -2.7345 -2.6030 -2.6030 -2.4820 -2.4820 -2.3812 -2.3812 -2.3333 -2.3333 -2.2597 -2.2597 -2.1473 -2.1473 -2.0582 -2.0582 -1.8256 -1.8256 -1.7658 -1.7658 -1.3617 -1.3617 -1.2961 -1.2961 -0.8362 -0.8362 -0.6826 -0.6826 -0.5310 -0.5310 -0.4413 -0.4413 -0.3670 -0.3670 -0.2885 -0.2885 -0.1710 -0.1710 -0.1179 -0.1179 -0.0120 -0.0120 0.0341 0.0341 0.2237 0.2237 0.3093 0.3093 0.3711 0.3711 0.4310 0.4310 0.5317 0.5317 0.6111 0.6111 0.7165 0.7165 0.8259 0.8259 0.8837 0.8837 0.9222 0.9222 1.0118 1.0118 1.0706 1.0706 1.1676 1.1676 1.2234 1.2234 1.2530 1.2530 1.3357 1.3357 1.3675 1.3675 1.4171 1.4171 1.4811 1.4811 1.5090 1.5090 1.5823 1.5823 1.6881 1.6881 1.7668 1.7668 1.8458 1.8458 1.9401 1.9401 1.9858 1.9858 2.0330 2.0330 2.2697 2.2697 3.3750 3.3750 3.5297 3.5297 4.5582 4.5582 4.6350 4.6350 4.7426 4.7426 4.9624 4.9624 5.0165 5.0165 5.1830 5.1830 5.2924 5.2924 6.5476 6.5476 7.0173 7.0173 7.7280 7.7280 8.4933 8.4933 8.7498 8.7498 9.3068 9.3069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2965-0.0080 ( 27179 PWs) bands (ev): -13.2577 -13.2577 -13.1862 -13.1862 -13.1196 -13.1196 -12.2212 -12.2212 -12.1768 -12.1768 -12.0176 -12.0176 -11.9602 -11.9602 -11.9328 -11.9328 -11.8820 -11.8820 -11.7233 -11.7233 -11.6872 -11.6872 -11.6320 -11.6320 -11.5767 -11.5767 -11.3505 -11.3505 -11.3241 -11.3241 -10.2743 -10.2743 -8.3298 -8.3298 -8.2594 -8.2594 -3.7565 -3.7565 -3.7381 -3.7381 -3.3269 -3.3269 -3.2760 -3.2760 -2.8118 -2.8118 -2.7742 -2.7742 -2.6051 -2.6051 -2.5463 -2.5463 -2.4334 -2.4334 -2.4058 -2.4058 -2.2307 -2.2307 -2.1509 -2.1509 -2.0344 -2.0344 -1.8566 -1.8566 -1.7872 -1.7872 -1.3182 -1.3182 -1.2737 -1.2737 -0.7891 -0.7891 -0.6070 -0.6070 -0.5456 -0.5456 -0.4424 -0.4424 -0.3259 -0.3259 -0.2694 -0.2694 -0.2076 -0.2076 -0.1129 -0.1129 -0.0327 -0.0327 0.0434 0.0434 0.1260 0.1260 0.3173 0.3173 0.4454 0.4454 0.4994 0.4994 0.5770 0.5770 0.6471 0.6471 0.7493 0.7493 0.8065 0.8065 0.8666 0.8666 0.9810 0.9810 1.0040 1.0040 1.0755 1.0755 1.1351 1.1351 1.1814 1.1814 1.2252 1.2252 1.3003 1.3003 1.3684 1.3684 1.3876 1.3876 1.4858 1.4858 1.5311 1.5311 1.6094 1.6094 1.6942 1.6942 1.7888 1.7888 1.8490 1.8490 1.9437 1.9437 2.0218 2.0218 2.0561 2.0561 2.2894 2.2894 3.3322 3.3322 3.4831 3.4831 4.5283 4.5283 4.6267 4.6267 4.7383 4.7383 4.9420 4.9420 5.0360 5.0360 5.1048 5.1048 5.2039 5.2039 6.6514 6.6514 7.0078 7.0078 7.6137 7.6137 8.4130 8.4130 8.7345 8.7345 9.4289 9.4289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2965 0.2693 ( 27222 PWs) bands (ev): -13.2415 -13.2415 -13.2003 -13.2003 -13.1201 -13.1201 -12.2253 -12.2253 -12.2083 -12.2083 -11.9941 -11.9941 -11.9681 -11.9681 -11.9137 -11.9137 -11.8710 -11.8710 -11.7286 -11.7286 -11.6886 -11.6886 -11.6441 -11.6441 -11.5681 -11.5681 -11.3542 -11.3542 -11.3194 -11.3194 -10.2749 -10.2749 -8.3096 -8.3096 -8.2831 -8.2831 -3.7603 -3.7603 -3.7348 -3.7348 -3.3259 -3.3259 -3.2736 -3.2736 -2.8180 -2.8180 -2.7604 -2.7604 -2.6275 -2.6275 -2.5407 -2.5407 -2.4159 -2.4159 -2.3343 -2.3343 -2.2997 -2.2997 -2.1662 -2.1662 -2.0140 -2.0140 -1.8759 -1.8759 -1.7918 -1.7918 -1.3923 -1.3923 -1.2479 -1.2479 -0.7580 -0.7580 -0.6331 -0.6331 -0.5129 -0.5129 -0.4145 -0.4145 -0.3488 -0.3488 -0.2866 -0.2866 -0.2315 -0.2315 -0.0537 -0.0537 0.0038 0.0038 0.1164 0.1164 0.2052 0.2052 0.2478 0.2478 0.3606 0.3606 0.4841 0.4841 0.5679 0.5679 0.6306 0.6306 0.7188 0.7188 0.7995 0.7995 0.8483 0.8483 0.9180 0.9180 1.0538 1.0538 1.1277 1.1277 1.1648 1.1648 1.2061 1.2061 1.2472 1.2472 1.2981 1.2981 1.3493 1.3493 1.4259 1.4259 1.4679 1.4679 1.5699 1.5699 1.6109 1.6109 1.7090 1.7090 1.7810 1.7810 1.8427 1.8427 1.9202 1.9202 1.9720 1.9720 2.0398 2.0398 2.2635 2.2635 3.3529 3.3529 3.4647 3.4647 4.5204 4.5204 4.5772 4.5772 4.7360 4.7360 4.9268 4.9268 5.0370 5.0370 5.1320 5.1320 5.2341 5.2341 6.7417 6.7417 6.9844 6.9844 7.6665 7.6665 8.3885 8.3885 8.7973 8.7973 9.1809 9.1809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2965-0.2854 ( 27207 PWs) bands (ev): -13.2417 -13.2417 -13.1985 -13.1985 -13.1220 -13.1220 -12.2372 -12.2372 -12.1955 -12.1955 -11.9905 -11.9905 -11.9673 -11.9673 -11.9040 -11.9040 -11.8890 -11.8890 -11.7277 -11.7277 -11.6779 -11.6779 -11.6551 -11.6551 -11.5652 -11.5652 -11.3413 -11.3413 -11.3328 -11.3328 -10.2745 -10.2745 -8.3248 -8.3248 -8.2676 -8.2676 -3.7546 -3.7546 -3.7386 -3.7386 -3.3329 -3.3329 -3.2725 -3.2725 -2.8378 -2.8378 -2.7458 -2.7458 -2.6327 -2.6327 -2.5590 -2.5590 -2.4023 -2.4023 -2.3238 -2.3238 -2.2631 -2.2631 -2.1585 -2.1585 -2.0476 -2.0476 -1.8704 -1.8704 -1.7878 -1.7878 -1.3759 -1.3759 -1.2775 -1.2775 -0.7759 -0.7759 -0.6733 -0.6733 -0.5253 -0.5253 -0.3847 -0.3847 -0.3185 -0.3185 -0.2321 -0.2321 -0.1583 -0.1583 -0.0965 -0.0965 -0.0231 -0.0231 0.0483 0.0483 0.1841 0.1841 0.2815 0.2815 0.4135 0.4135 0.4720 0.4720 0.5517 0.5517 0.6451 0.6451 0.6809 0.6809 0.7700 0.7700 0.8683 0.8683 0.9292 0.9292 1.0306 1.0306 1.0790 1.0790 1.1695 1.1695 1.2231 1.2231 1.2634 1.2634 1.2850 1.2850 1.3588 1.3588 1.4345 1.4345 1.5015 1.5015 1.5567 1.5567 1.6163 1.6163 1.7177 1.7177 1.7874 1.7874 1.8253 1.8253 1.9269 1.9269 1.9840 1.9840 2.0551 2.0551 2.2619 2.2619 3.3621 3.3621 3.4615 3.4615 4.4616 4.4616 4.5663 4.5663 4.7247 4.7247 4.9203 4.9203 5.0236 5.0236 5.1368 5.1368 5.3002 5.3002 6.7060 6.7060 7.0034 7.0034 7.6245 7.6245 8.4418 8.4418 8.8444 8.8444 9.4143 9.4143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0313-0.0740 ( 27212 PWs) bands (ev): -13.2665 -13.2665 -13.1699 -13.1699 -13.1290 -13.1290 -12.1894 -12.1894 -12.1202 -12.1202 -12.0004 -12.0004 -11.9684 -11.9684 -11.9500 -11.9500 -11.8788 -11.8788 -11.7312 -11.7312 -11.7063 -11.7063 -11.6193 -11.6193 -11.6134 -11.6134 -11.3849 -11.3849 -11.3505 -11.3505 -10.2735 -10.2735 -8.3551 -8.3551 -8.2435 -8.2435 -3.6976 -3.6976 -3.6610 -3.6610 -3.2242 -3.2242 -3.1848 -3.1848 -2.7973 -2.7973 -2.7055 -2.7055 -2.5903 -2.5903 -2.4992 -2.4992 -2.3777 -2.3777 -2.3324 -2.3324 -2.2943 -2.2943 -2.1450 -2.1450 -2.0230 -2.0230 -1.8448 -1.8448 -1.7510 -1.7510 -1.3777 -1.3777 -1.2592 -1.2592 -0.7808 -0.7808 -0.7234 -0.7234 -0.6249 -0.6249 -0.5811 -0.5811 -0.5248 -0.5248 -0.3867 -0.3867 -0.1896 -0.1896 -0.1073 -0.1073 0.0078 0.0078 0.1347 0.1347 0.1846 0.1846 0.2539 0.2539 0.3162 0.3162 0.3681 0.3681 0.5188 0.5188 0.6343 0.6343 0.7231 0.7231 0.8044 0.8044 0.8593 0.8593 0.8942 0.8942 0.9355 0.9355 0.9955 0.9955 1.0903 1.0903 1.1566 1.1566 1.2219 1.2219 1.2667 1.2667 1.3220 1.3220 1.3829 1.3829 1.4498 1.4498 1.4858 1.4858 1.5876 1.5876 1.7020 1.7020 1.7621 1.7621 1.8414 1.8414 1.9607 1.9607 2.0257 2.0257 2.0527 2.0527 2.2675 2.2675 3.6526 3.6526 3.7677 3.7677 4.5670 4.5670 4.6899 4.6899 4.7549 4.7549 4.9938 4.9938 5.0927 5.0927 5.1234 5.1234 5.3443 5.3443 6.7582 6.7582 7.1850 7.1850 7.8170 7.8170 8.4374 8.4374 8.8373 8.8373 9.3839 9.3839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0313 0.2034 ( 27189 PWs) bands (ev): -13.2549 -13.2549 -13.1825 -13.1825 -13.1292 -13.1292 -12.1811 -12.1811 -12.1214 -12.1214 -11.9943 -11.9943 -11.9868 -11.9868 -11.9432 -11.9432 -11.8870 -11.8870 -11.7230 -11.7230 -11.7158 -11.7158 -11.6294 -11.6294 -11.5924 -11.5924 -11.3913 -11.3913 -11.3448 -11.3448 -10.2730 -10.2730 -8.3456 -8.3456 -8.2547 -8.2547 -3.7042 -3.7042 -3.6552 -3.6552 -3.2169 -3.2169 -3.1901 -3.1901 -2.8065 -2.8065 -2.7211 -2.7211 -2.6049 -2.6049 -2.4913 -2.4913 -2.3914 -2.3914 -2.3038 -2.3038 -2.2643 -2.2643 -2.1346 -2.1346 -2.0433 -2.0433 -1.8275 -1.8275 -1.7676 -1.7676 -1.3343 -1.3343 -1.2770 -1.2770 -0.8323 -0.8323 -0.6796 -0.6796 -0.6390 -0.6390 -0.5533 -0.5533 -0.5025 -0.5025 -0.3368 -0.3368 -0.1979 -0.1979 -0.1428 -0.1428 -0.0458 -0.0458 0.0385 0.0385 0.1794 0.1794 0.2451 0.2451 0.3345 0.3345 0.4084 0.4084 0.4772 0.4772 0.5981 0.5981 0.6980 0.6980 0.7942 0.7942 0.8758 0.8758 0.9323 0.9323 0.9704 0.9704 1.0744 1.0744 1.1002 1.1002 1.1538 1.1538 1.2131 1.2131 1.2503 1.2503 1.3171 1.3171 1.3823 1.3823 1.4352 1.4352 1.5118 1.5118 1.6131 1.6131 1.6837 1.6837 1.8070 1.8070 1.8544 1.8544 1.9464 1.9464 1.9872 1.9872 2.0254 2.0254 2.2823 2.2823 3.6319 3.6319 3.7893 3.7893 4.5454 4.5454 4.7034 4.7034 4.7560 4.7560 4.9781 4.9781 5.0717 5.0717 5.2067 5.2067 5.3335 5.3335 6.7904 6.7904 7.1933 7.1933 7.7698 7.7698 8.3686 8.3686 8.8570 8.8570 9.5210 9.5211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0313-0.3514 ( 27199 PWs) bands (ev): -13.2407 -13.2407 -13.1966 -13.1966 -13.1298 -13.1298 -12.1922 -12.1922 -12.1371 -12.1371 -11.9939 -11.9939 -11.9704 -11.9704 -11.9139 -11.9139 -11.8929 -11.8929 -11.7337 -11.7337 -11.7064 -11.7064 -11.6329 -11.6329 -11.6002 -11.6002 -11.3803 -11.3803 -11.3561 -11.3561 -10.2733 -10.2733 -8.3248 -8.3248 -8.2764 -8.2764 -3.7061 -3.7061 -3.6548 -3.6548 -3.2180 -3.2180 -3.1777 -3.1777 -2.7802 -2.7802 -2.7309 -2.7309 -2.6000 -2.6000 -2.4854 -2.4854 -2.3864 -2.3864 -2.3558 -2.3558 -2.2374 -2.2374 -2.1406 -2.1406 -2.0547 -2.0547 -1.8405 -1.8405 -1.7659 -1.7659 -1.3733 -1.3733 -1.3023 -1.3023 -0.8153 -0.8153 -0.6716 -0.6716 -0.6084 -0.6084 -0.5544 -0.5544 -0.5060 -0.5060 -0.3432 -0.3432 -0.2027 -0.2027 -0.1571 -0.1571 -0.0171 -0.0171 0.0565 0.0565 0.1664 0.1664 0.2623 0.2623 0.3710 0.3710 0.4324 0.4324 0.5472 0.5472 0.6100 0.6100 0.6747 0.6747 0.7947 0.7947 0.8253 0.8253 0.8892 0.8892 0.9663 0.9663 1.0442 1.0442 1.1240 1.1240 1.1714 1.1714 1.2375 1.2375 1.2871 1.2871 1.3481 1.3481 1.3984 1.3984 1.4325 1.4325 1.5014 1.5014 1.6251 1.6251 1.6653 1.6653 1.7595 1.7595 1.8233 1.8233 1.9233 1.9233 1.9673 1.9673 2.0356 2.0356 2.2538 2.2538 3.6227 3.6227 3.7808 3.7808 4.5952 4.5952 4.6648 4.6648 4.7479 4.7479 5.0007 5.0007 5.0568 5.0568 5.1979 5.1979 5.2970 5.2970 6.8520 6.8520 7.1777 7.1777 7.8152 7.8152 8.4632 8.4632 8.9900 8.9900 9.2694 9.2694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2652-0.0820 ( 27221 PWs) bands (ev): -13.2491 -13.2491 -13.1804 -13.1804 -13.1289 -13.1289 -12.2040 -12.2040 -12.1418 -12.1418 -11.9982 -11.9982 -11.9623 -11.9623 -11.9377 -11.9377 -11.8874 -11.8874 -11.7482 -11.7482 -11.7061 -11.7061 -11.6264 -11.6264 -11.5733 -11.5733 -11.3730 -11.3730 -11.3627 -11.3627 -10.2749 -10.2749 -8.3283 -8.3283 -8.2517 -8.2517 -3.6965 -3.6965 -3.6673 -3.6673 -3.2474 -3.2474 -3.1754 -3.1754 -2.7960 -2.7960 -2.7654 -2.7654 -2.6165 -2.6165 -2.5245 -2.5245 -2.3907 -2.3907 -2.3264 -2.3264 -2.2622 -2.2622 -2.1381 -2.1381 -2.0363 -2.0363 -1.8304 -1.8304 -1.7875 -1.7875 -1.3327 -1.3327 -1.3017 -1.3017 -0.8289 -0.8289 -0.7406 -0.7406 -0.6550 -0.6550 -0.5221 -0.5221 -0.4581 -0.4581 -0.3607 -0.3607 -0.1818 -0.1818 -0.1092 -0.1092 -0.0308 -0.0308 0.0568 0.0568 0.1536 0.1536 0.2837 0.2837 0.4232 0.4232 0.4848 0.4848 0.5566 0.5566 0.6090 0.6090 0.6717 0.6717 0.7682 0.7682 0.8514 0.8514 0.9127 0.9127 0.9424 0.9424 1.0137 1.0137 1.0945 1.0945 1.1853 1.1853 1.2270 1.2270 1.2948 1.2948 1.3341 1.3341 1.3759 1.3759 1.4543 1.4543 1.5346 1.5346 1.6361 1.6361 1.6809 1.6809 1.8244 1.8244 1.8672 1.8672 1.9461 1.9461 2.0155 2.0155 2.0443 2.0443 2.2895 2.2895 3.6391 3.6391 3.8044 3.8044 4.4800 4.4800 4.5497 4.5497 4.7364 4.7364 4.9199 4.9199 5.0171 5.0171 5.1444 5.1444 5.2282 5.2282 6.8925 6.8925 7.1304 7.1304 7.7286 7.7286 8.4595 8.4595 9.0134 9.0134 9.3339 9.3339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2652 0.1953 ( 27213 PWs) bands (ev): -13.2412 -13.2412 -13.1896 -13.1896 -13.1273 -13.1273 -12.1851 -12.1851 -12.1629 -12.1629 -12.0126 -12.0126 -11.9660 -11.9660 -11.9294 -11.9294 -11.8753 -11.8753 -11.7524 -11.7524 -11.6997 -11.6997 -11.6469 -11.6469 -11.5565 -11.5565 -11.3848 -11.3848 -11.3488 -11.3488 -10.2749 -10.2749 -8.3132 -8.3132 -8.2688 -8.2688 -3.7010 -3.7010 -3.6667 -3.6667 -3.2411 -3.2411 -3.1692 -3.1692 -2.8091 -2.8091 -2.7627 -2.7627 -2.5866 -2.5866 -2.5288 -2.5288 -2.4110 -2.4110 -2.3582 -2.3582 -2.2883 -2.2883 -2.1328 -2.1328 -2.0005 -2.0005 -1.8328 -1.8328 -1.7803 -1.7803 -1.3524 -1.3524 -1.2338 -1.2338 -0.7720 -0.7720 -0.7119 -0.7119 -0.6800 -0.6800 -0.5417 -0.5417 -0.4586 -0.4586 -0.3728 -0.3728 -0.2584 -0.2584 -0.0934 -0.0934 -0.0347 -0.0347 0.0283 0.0283 0.1648 0.1648 0.3117 0.3117 0.3900 0.3900 0.4628 0.4628 0.5359 0.5359 0.5824 0.5824 0.6752 0.6752 0.7543 0.7543 0.8550 0.8550 0.9291 0.9291 0.9528 0.9528 1.0298 1.0298 1.0961 1.0961 1.1749 1.1749 1.2370 1.2370 1.2650 1.2650 1.3442 1.3442 1.4130 1.4130 1.4916 1.4916 1.5574 1.5574 1.6122 1.6122 1.6860 1.6860 1.8149 1.8149 1.8814 1.8814 1.9325 1.9325 1.9821 1.9821 2.0648 2.0648 2.3004 2.3004 3.6319 3.6319 3.7995 3.7995 4.5169 4.5169 4.6088 4.6088 4.7492 4.7492 4.9305 4.9305 5.0159 5.0159 5.0950 5.0950 5.2018 5.2018 6.9466 6.9466 7.0879 7.0879 7.7812 7.7812 8.3417 8.3417 8.9578 8.9578 9.2588 9.2588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2652-0.3594 ( 27237 PWs) bands (ev): -13.2268 -13.2268 -13.2020 -13.2020 -13.1289 -13.1289 -12.2070 -12.2070 -12.1681 -12.1681 -11.9789 -11.9789 -11.9739 -11.9739 -11.9076 -11.9076 -11.8893 -11.8893 -11.7514 -11.7514 -11.6924 -11.6924 -11.6563 -11.6563 -11.5598 -11.5598 -11.3817 -11.3817 -11.3534 -11.3534 -10.2752 -10.2752 -8.3120 -8.3120 -8.2708 -8.2708 -3.6921 -3.6921 -3.6740 -3.6740 -3.2490 -3.2490 -3.1665 -3.1665 -2.8083 -2.8083 -2.7379 -2.7379 -2.6291 -2.6291 -2.5313 -2.5313 -2.3765 -2.3765 -2.3431 -2.3431 -2.2493 -2.2493 -2.1560 -2.1560 -2.0273 -2.0273 -1.8346 -1.8346 -1.7904 -1.7904 -1.3804 -1.3804 -1.2822 -1.2822 -0.7874 -0.7874 -0.7173 -0.7173 -0.6356 -0.6356 -0.5886 -0.5886 -0.4988 -0.4988 -0.2739 -0.2739 -0.2003 -0.2003 -0.1034 -0.1034 0.0167 0.0167 0.0724 0.0724 0.2147 0.2147 0.2812 0.2812 0.3289 0.3289 0.4676 0.4676 0.5255 0.5255 0.5740 0.5740 0.6731 0.6731 0.7345 0.7345 0.8346 0.8346 0.9054 0.9054 0.9606 0.9606 1.0514 1.0514 1.0970 1.0970 1.1680 1.1680 1.2333 1.2333 1.2926 1.2926 1.3680 1.3680 1.4221 1.4221 1.4589 1.4589 1.5538 1.5538 1.6423 1.6423 1.6951 1.6951 1.7846 1.7846 1.8728 1.8728 1.9319 1.9319 1.9907 1.9907 2.0716 2.0716 2.2612 2.2612 3.6636 3.6636 3.7808 3.7808 4.4519 4.4519 4.5498 4.5498 4.7400 4.7400 4.9185 4.9185 4.9908 4.9908 5.1496 5.1496 5.2637 5.2637 6.9643 6.9643 7.0748 7.0748 7.7590 7.7590 8.4439 8.4439 9.0755 9.0755 9.2783 9.2783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3278-0.0660 ( 27193 PWs) bands (ev): -13.2406 -13.2406 -13.1892 -13.1892 -13.1282 -13.1282 -12.1880 -12.1880 -12.1697 -12.1697 -12.0083 -12.0083 -11.9633 -11.9633 -11.9281 -11.9281 -11.8783 -11.8783 -11.7356 -11.7356 -11.7051 -11.7051 -11.6362 -11.6362 -11.5759 -11.5759 -11.3778 -11.3778 -11.3529 -11.3529 -10.2755 -10.2755 -8.3188 -8.3188 -8.2661 -8.2661 -3.6859 -3.6859 -3.6592 -3.6592 -3.2157 -3.2157 -3.1787 -3.1787 -2.8012 -2.8012 -2.7644 -2.7644 -2.6121 -2.6121 -2.5313 -2.5313 -2.4282 -2.4282 -2.3825 -2.3825 -2.2457 -2.2457 -2.1283 -2.1283 -2.0421 -2.0421 -1.8524 -1.8524 -1.7929 -1.7929 -1.3615 -1.3615 -1.2757 -1.2757 -0.8059 -0.8059 -0.6703 -0.6703 -0.6119 -0.6119 -0.4826 -0.4826 -0.4500 -0.4500 -0.3067 -0.3067 -0.2141 -0.2141 -0.1624 -0.1624 -0.0190 -0.0190 0.0456 0.0456 0.1370 0.1370 0.2416 0.2416 0.3271 0.3271 0.4703 0.4703 0.6028 0.6028 0.6717 0.6717 0.7164 0.7164 0.7910 0.7910 0.8375 0.8375 0.8817 0.8817 0.9460 0.9460 1.0475 1.0475 1.0864 1.0864 1.1635 1.1635 1.2332 1.2332 1.2932 1.2932 1.3312 1.3312 1.3873 1.3873 1.4446 1.4446 1.5264 1.5264 1.6133 1.6133 1.6911 1.6911 1.7767 1.7767 1.8536 1.8536 1.9398 1.9398 2.0107 2.0107 2.0402 2.0402 2.2702 2.2702 3.5682 3.5682 3.7587 3.7587 4.5307 4.5307 4.6390 4.6390 4.7736 4.7736 4.9609 4.9609 5.0197 5.0197 5.1608 5.1608 5.2279 5.2279 6.8722 6.8722 7.1570 7.1570 7.7732 7.7732 8.4544 8.4544 8.8072 8.8072 9.4108 9.4108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3278 0.2114 ( 27215 PWs) bands (ev): -13.2308 -13.2308 -13.1990 -13.1990 -13.1277 -13.1277 -12.2009 -12.2009 -12.1519 -12.1519 -12.0198 -12.0198 -11.9715 -11.9715 -11.9130 -11.9130 -11.8866 -11.8866 -11.7361 -11.7361 -11.6903 -11.6903 -11.6596 -11.6596 -11.5594 -11.5594 -11.3713 -11.3713 -11.3584 -11.3584 -10.2750 -10.2750 -8.3204 -8.3204 -8.2665 -8.2665 -3.6832 -3.6832 -3.6621 -3.6621 -3.2253 -3.2253 -3.1707 -3.1707 -2.8326 -2.8326 -2.7427 -2.7427 -2.5998 -2.5998 -2.5638 -2.5638 -2.4230 -2.4230 -2.3630 -2.3630 -2.2449 -2.2449 -2.1277 -2.1277 -2.0356 -2.0356 -1.8726 -1.8726 -1.7681 -1.7681 -1.3425 -1.3425 -1.2565 -1.2565 -0.7672 -0.7672 -0.6883 -0.6883 -0.6076 -0.6076 -0.5702 -0.5702 -0.4269 -0.4269 -0.2909 -0.2909 -0.2085 -0.2085 -0.1415 -0.1415 -0.0472 -0.0472 0.0245 0.0245 0.1618 0.1618 0.2572 0.2572 0.2970 0.2970 0.4373 0.4373 0.5275 0.5275 0.6213 0.6213 0.7328 0.7328 0.7753 0.7753 0.8622 0.8622 0.9158 0.9158 0.9776 0.9776 1.0467 1.0467 1.0900 1.0900 1.1796 1.1796 1.2414 1.2414 1.2817 1.2817 1.3502 1.3502 1.3655 1.3655 1.4817 1.4817 1.5413 1.5413 1.6324 1.6324 1.6850 1.6850 1.7908 1.7908 1.8569 1.8569 1.8925 1.8925 1.9919 1.9919 2.0679 2.0679 2.2842 2.2842 3.5700 3.5700 3.7551 3.7551 4.5022 4.5022 4.6604 4.6604 4.7715 4.7715 4.9264 4.9264 5.0645 5.0645 5.1286 5.1286 5.2728 5.2728 6.8576 6.8576 7.1939 7.1939 7.7355 7.7355 8.3794 8.3794 9.0614 9.0614 9.3966 9.3966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3278-0.3433 ( 27227 PWs) bands (ev): -13.2277 -13.2277 -13.1988 -13.1988 -13.1298 -13.1298 -12.2056 -12.2056 -12.1773 -12.1773 -11.9937 -11.9937 -11.9721 -11.9721 -11.9107 -11.9107 -11.8784 -11.8784 -11.7346 -11.7346 -11.7042 -11.7042 -11.6422 -11.6422 -11.5699 -11.5699 -11.3709 -11.3709 -11.3592 -11.3592 -10.2757 -10.2757 -8.3132 -8.3132 -8.2750 -8.2750 -3.6895 -3.6895 -3.6542 -3.6542 -3.2239 -3.2239 -3.1738 -3.1738 -2.8179 -2.8179 -2.7453 -2.7453 -2.6249 -2.6249 -2.5491 -2.5491 -2.3679 -2.3679 -2.3376 -2.3376 -2.2815 -2.2815 -2.1756 -2.1756 -2.0149 -2.0149 -1.8803 -1.8803 -1.7815 -1.7815 -1.4025 -1.4025 -1.2529 -1.2529 -0.7641 -0.7641 -0.7075 -0.7075 -0.5971 -0.5971 -0.5410 -0.5410 -0.4543 -0.4543 -0.3495 -0.3495 -0.1595 -0.1595 -0.0489 -0.0489 -0.0120 -0.0120 0.0653 0.0653 0.1184 0.1184 0.2572 0.2572 0.3248 0.3248 0.4279 0.4279 0.5453 0.5453 0.5948 0.5948 0.7176 0.7176 0.7699 0.7699 0.8661 0.8661 0.9332 0.9332 0.9949 0.9949 1.0241 1.0241 1.1095 1.1095 1.1637 1.1637 1.2413 1.2413 1.2878 1.2878 1.3465 1.3465 1.3734 1.3734 1.4970 1.4970 1.5358 1.5358 1.6102 1.6102 1.6724 1.6724 1.7968 1.7968 1.8272 1.8272 1.9011 1.9011 1.9839 1.9839 2.0581 2.0581 2.2591 2.2591 3.6169 3.6169 3.7142 3.7142 4.4996 4.4996 4.5693 4.5693 4.7680 4.7680 4.9499 4.9499 5.0527 5.0527 5.1850 5.1850 5.2682 5.2682 6.9200 6.9200 7.1677 7.1677 7.8098 7.8098 8.3860 8.3860 8.9609 8.9609 9.3151 9.3151 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 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-10.2741 -10.2741 -8.3418 -8.3418 -8.2538 -8.2538 -3.6455 -3.6455 -3.5999 -3.5999 -3.0661 -3.0661 -3.0529 -3.0529 -2.7605 -2.7605 -2.6422 -2.6422 -2.5998 -2.5998 -2.4952 -2.4952 -2.4124 -2.4124 -2.3183 -2.3183 -2.2957 -2.2957 -2.1033 -2.1033 -2.0290 -2.0290 -1.8344 -1.8344 -1.7564 -1.7564 -1.3958 -1.3958 -1.2646 -1.2646 -1.0241 -1.0241 -0.9669 -0.9669 -0.7432 -0.7432 -0.6322 -0.6322 -0.5441 -0.5441 -0.3886 -0.3886 -0.2142 -0.2142 -0.0649 -0.0649 0.0423 0.0423 0.0777 0.0777 0.1954 0.1954 0.2918 0.2918 0.3302 0.3302 0.3735 0.3735 0.5211 0.5211 0.5977 0.5977 0.7263 0.7263 0.7662 0.7662 0.8314 0.8314 0.8450 0.8450 0.9516 0.9516 1.0177 1.0177 1.0677 1.0677 1.1190 1.1190 1.2157 1.2157 1.2864 1.2864 1.3020 1.3020 1.3396 1.3396 1.4513 1.4513 1.4646 1.4646 1.5869 1.5869 1.6347 1.6347 1.7753 1.7753 1.8075 1.8075 1.9197 1.9197 1.9527 1.9527 2.0393 2.0393 2.2455 2.2455 3.8000 3.8000 3.9861 3.9861 4.6315 4.6315 4.6734 4.6734 4.7542 4.7542 5.0466 5.0466 5.1483 5.1483 5.1528 5.1528 5.3532 5.3532 7.1875 7.1875 7.4554 7.4554 7.7888 7.7888 8.4446 8.4446 9.0564 9.0564 9.2453 9.2453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0626 0.4253 ( 27211 PWs) bands (ev): -13.2339 -13.2339 -13.1888 -13.1888 -13.1385 -13.1385 -12.1681 -12.1681 -12.0833 -12.0833 -11.9909 -11.9909 -11.9751 -11.9751 -11.9339 -11.9339 -11.9049 -11.9049 -11.7388 -11.7388 -11.7273 -11.7273 -11.6312 -11.6312 -11.5981 -11.5981 -11.4177 -11.4177 -11.3765 -11.3765 -10.2735 -10.2735 -8.3366 -8.3366 -8.2605 -8.2605 -3.6512 -3.6512 -3.5946 -3.5946 -3.0750 -3.0750 -3.0497 -3.0497 -2.7474 -2.7474 -2.7010 -2.7010 -2.5838 -2.5838 -2.5088 -2.5088 -2.3968 -2.3968 -2.3239 -2.3239 -2.2377 -2.2377 -2.1028 -2.1028 -2.0381 -2.0381 -1.8233 -1.8233 -1.7733 -1.7733 -1.3424 -1.3424 -1.2727 -1.2727 -0.9993 -0.9993 -0.9756 -0.9756 -0.8013 -0.8013 -0.5996 -0.5996 -0.5210 -0.5210 -0.3243 -0.3243 -0.2279 -0.2279 -0.1414 -0.1414 -0.0413 -0.0413 0.0841 0.0841 0.1837 0.1837 0.2214 0.2214 0.3268 0.3268 0.4219 0.4219 0.4856 0.4856 0.6398 0.6398 0.6854 0.6854 0.7511 0.7511 0.8043 0.8043 0.8950 0.8950 0.9781 0.9781 1.0394 1.0394 1.1036 1.1036 1.1405 1.1405 1.1713 1.1713 1.2480 1.2480 1.3153 1.3153 1.3358 1.3358 1.4291 1.4291 1.4822 1.4822 1.6105 1.6105 1.6904 1.6904 1.7701 1.7701 1.8419 1.8419 1.8847 1.8847 1.9685 1.9685 2.0081 2.0081 2.2728 2.2728 3.7971 3.7971 4.0163 4.0163 4.5880 4.5880 4.7074 4.7074 4.7563 4.7563 5.0493 5.0493 5.0955 5.0955 5.2174 5.2174 5.3527 5.3527 7.2159 7.2159 7.4523 7.4523 7.7242 7.7242 8.3493 8.3493 9.1337 9.1337 9.3164 9.3164 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 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=-0.5000 0.3591 0.1399 ( 27210 PWs) bands (ev): -13.2292 -13.2292 -13.1847 -13.1847 -13.1390 -13.1390 -12.1739 -12.1739 -12.1320 -12.1320 -11.9738 -11.9738 -11.9653 -11.9653 -11.9264 -11.9264 -11.8977 -11.8977 -11.7566 -11.7566 -11.7349 -11.7349 -11.6301 -11.6301 -11.5742 -11.5742 -11.4028 -11.4028 -11.3880 -11.3880 -10.2760 -10.2760 -8.3181 -8.3181 -8.2575 -8.2575 -3.6490 -3.6490 -3.6137 -3.6137 -3.1149 -3.1149 -3.0379 -3.0379 -2.7581 -2.7581 -2.7276 -2.7276 -2.5975 -2.5975 -2.5086 -2.5086 -2.3736 -2.3736 -2.3339 -2.3339 -2.2447 -2.2447 -2.0877 -2.0877 -2.0484 -2.0484 -1.8268 -1.8268 -1.7828 -1.7828 -1.3569 -1.3569 -1.2982 -1.2982 -1.0535 -1.0535 -1.0356 -1.0356 -0.8234 -0.8234 -0.5904 -0.5904 -0.5005 -0.5005 -0.3377 -0.3377 -0.1393 -0.1393 -0.0758 -0.0758 0.0089 0.0089 0.1510 0.1510 0.2030 0.2030 0.2432 0.2432 0.3337 0.3337 0.4148 0.4148 0.4916 0.4916 0.5637 0.5637 0.7258 0.7258 0.7859 0.7859 0.8066 0.8066 0.8532 0.8532 0.9703 0.9703 1.0168 1.0168 1.0807 1.0807 1.1171 1.1171 1.2392 1.2392 1.2936 1.2936 1.3361 1.3361 1.3688 1.3688 1.4860 1.4860 1.5487 1.5487 1.5903 1.5903 1.6378 1.6378 1.8015 1.8015 1.8297 1.8297 1.9090 1.9090 1.9728 1.9728 2.0440 2.0440 2.2584 2.2584 3.8552 3.8552 4.0009 4.0009 4.4894 4.4894 4.5540 4.5540 4.7833 4.7833 4.9582 4.9582 5.0237 5.0237 5.1681 5.1681 5.2519 5.2519 7.2420 7.2420 7.4051 7.4051 7.6782 7.6782 8.4763 8.4763 9.0660 9.0660 9.3782 9.3782 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 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7.7251 7.7251 8.3310 8.3310 9.0963 9.0963 9.2819 9.2819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3591-0.1374 ( 27215 PWs) bands (ev): -13.2124 -13.2124 -13.2032 -13.2032 -13.1377 -13.1377 -12.1589 -12.1589 -12.1243 -12.1243 -12.0083 -12.0083 -11.9834 -11.9834 -11.9166 -11.9166 -11.8865 -11.8865 -11.7628 -11.7628 -11.7106 -11.7106 -11.6608 -11.6608 -11.5532 -11.5532 -11.4078 -11.4078 -11.3816 -11.3816 -10.2756 -10.2756 -8.3070 -8.3070 -8.2702 -8.2702 -3.6445 -3.6445 -3.6234 -3.6234 -3.1089 -3.1089 -3.0274 -3.0274 -2.7803 -2.7803 -2.7126 -2.7126 -2.5833 -2.5833 -2.5334 -2.5334 -2.3947 -2.3947 -2.3496 -2.3496 -2.2487 -2.2487 -2.0965 -2.0965 -2.0099 -2.0099 -1.8318 -1.8318 -1.7639 -1.7639 -1.3460 -1.3460 -1.2562 -1.2562 -1.0567 -1.0567 -1.0237 -1.0237 -0.7663 -0.7663 -0.5731 -0.5731 -0.5163 -0.5163 -0.2920 -0.2920 -0.2038 -0.2038 -0.1397 -0.1397 -0.0427 -0.0427 0.0298 0.0298 0.1923 0.1923 0.2582 0.2582 0.3516 0.3516 0.4247 0.4247 0.4786 0.4786 0.6338 0.6338 0.7110 0.7110 0.7540 0.7540 0.8356 0.8356 0.8887 0.8887 0.9711 0.9711 1.0263 1.0263 1.0677 1.0677 1.1016 1.1016 1.1850 1.1850 1.2898 1.2898 1.3292 1.3292 1.3779 1.3779 1.4840 1.4840 1.5602 1.5602 1.6250 1.6250 1.6595 1.6595 1.8004 1.8004 1.8528 1.8528 1.9088 1.9088 1.9596 1.9596 2.0626 2.0626 2.2859 2.2859 3.8263 3.8263 4.0339 4.0339 4.5033 4.5033 4.6384 4.6384 4.7810 4.7810 4.9195 4.9195 5.0373 5.0373 5.1298 5.1298 5.2265 5.2265 7.2549 7.2549 7.4069 7.4069 7.6545 7.6545 8.3649 8.3649 9.2596 9.2596 9.3599 9.3599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.7829 ev ! total energy = -704.83772768 Ry Harris-Foulkes estimate = -704.83772768 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -159.52601733 Ry hartree contribution = 144.01699801 Ry xc contribution = -235.21795142 Ry ewald contribution = -454.11075693 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file TeAuBr8.save init_run : 12.32s CPU 12.90s WALL ( 1 calls) electrons : 507.00s CPU 517.28s WALL ( 1 calls) Called by init_run: wfcinit : 9.53s CPU 9.66s WALL ( 1 calls) potinit : 0.58s CPU 0.59s WALL ( 1 calls) Called by electrons: c_bands : 416.94s CPU 419.20s WALL ( 13 calls) sum_band : 81.24s CPU 85.00s WALL ( 13 calls) v_of_rho : 0.56s CPU 0.56s WALL ( 14 calls) v_h : 0.05s CPU 0.05s WALL ( 14 calls) v_xc : 0.51s CPU 0.51s WALL ( 14 calls) newd : 8.10s CPU 12.68s WALL ( 14 calls) mix_rho : 0.38s CPU 0.38s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.58s CPU 1.57s WALL ( 513 calls) cegterg : 402.44s CPU 404.54s WALL ( 247 calls) Called by sum_band: sum_band:bec : 1.90s CPU 1.90s WALL ( 247 calls) addusdens : 7.15s CPU 10.66s WALL ( 13 calls) Called by *egterg: h_psi : 247.80s CPU 249.10s WALL ( 1162 calls) s_psi : 23.05s CPU 22.89s WALL ( 1162 calls) g_psi : 0.96s CPU 0.96s WALL ( 896 calls) cdiaghg : 59.14s CPU 60.10s WALL ( 1143 calls) cegterg:over : 26.96s CPU 26.84s WALL ( 896 calls) cegterg:upda : 25.51s CPU 25.47s WALL ( 896 calls) cegterg:last : 8.56s CPU 8.58s WALL ( 247 calls) cdiaghg:chol : 3.85s CPU 3.96s WALL ( 1143 calls) cdiaghg:inve : 3.03s CPU 3.09s WALL ( 1143 calls) cdiaghg:para : 5.25s CPU 5.45s WALL ( 2286 calls) Called by h_psi: h_psi:vloc : 200.35s CPU 201.57s WALL ( 1162 calls) h_psi:vnl : 45.01s CPU 45.05s WALL ( 1162 calls) add_vuspsi : 22.08s CPU 22.10s WALL ( 1162 calls) General routines calbec : 31.15s CPU 31.21s WALL ( 1409 calls) fft : 1.32s CPU 1.33s WALL ( 418 calls) ffts : 0.08s CPU 0.08s WALL ( 108 calls) fftw : 216.58s CPU 217.89s WALL ( 555264 calls) interpolate : 0.37s CPU 0.37s WALL ( 108 calls) Parallel routines fft_scatter : 62.46s CPU 62.73s WALL ( 555790 calls) PWSCF : 8m52.70s CPU 9m 8.28s WALL This run was terminated on: 20:15:42 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=