Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:40:36 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 11 3 6123 1539 235 Max 30 12 4 6150 1592 262 Sum 2149 859 253 441599 112847 17697 bravais-lattice index = 14 lattice parameter (alat) = 8.2392 a.u. unit-cell volume = 2678.5339 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 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)= 8.239205 celldm(2)= 1.000000 celldm(3)= 5.529814 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 5.529814 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.180838 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Bi 15.00 208.98040 Bi( 1.00) Te 6.00 127.60000 Te( 1.00) 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.0602793), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0602793), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0602793), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0602793), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0602793), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0602793), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0602793), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.0602793), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.0602793), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.0602793), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 441599 G-vectors FFT dimensions: ( 60, 60, 320) Smooth grid: 112847 G-vectors FFT dimensions: ( 36, 36, 200) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 414, 128) NL pseudopotentials 1.23 Mb ( 207, 388) Each V/rho on FFT grid 0.27 Mb ( 18000) Each G-vector array 0.05 Mb ( 6130) G-vector shells 0.02 Mb ( 2944) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.23 Mb ( 414, 512) Each subspace H/S matrix 0.11 Mb ( 85, 85) Each matrix 1.52 Mb ( 388, 2, 128) Arrays for rho mixing 2.20 Mb ( 18000, 8) Initial potential from superposition of free atoms starting charge 105.99435, renormalised to 106.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 62.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 2.4 total cpu time spent up to now is 30.9 secs total energy = -830.72060994 Ry Harris-Foulkes estimate = -830.91602142 Ry estimated scf accuracy < 0.27458410 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 5.6 total cpu time spent up to now is 49.8 secs total energy = -830.18391384 Ry Harris-Foulkes estimate = -831.17534327 Ry estimated scf accuracy < 6.84996647 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 5.4 total cpu time spent up to now is 68.7 secs total energy = -829.85354375 Ry Harris-Foulkes estimate = -831.71798021 Ry estimated scf accuracy < 42.35654636 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 5.4 total cpu time spent up to now is 86.0 secs total energy = -830.81948285 Ry Harris-Foulkes estimate = -830.88986009 Ry estimated scf accuracy < 0.33616992 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 2.6 total cpu time spent up to now is 97.6 secs total energy = -830.84863646 Ry Harris-Foulkes estimate = -830.87271374 Ry estimated scf accuracy < 0.12731630 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 2.2 total cpu time spent up to now is 108.7 secs total energy = -830.86011634 Ry Harris-Foulkes estimate = -830.86346447 Ry estimated scf accuracy < 0.01072479 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 4.1 total cpu time spent up to now is 122.3 secs total energy = -830.86167023 Ry Harris-Foulkes estimate = -830.86175556 Ry estimated scf accuracy < 0.00104927 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-07, avg # of iterations = 5.1 total cpu time spent up to now is 136.0 secs total energy = -830.86174184 Ry Harris-Foulkes estimate = -830.86175646 Ry estimated scf accuracy < 0.00011504 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 2.5 total cpu time spent up to now is 148.4 secs total energy = -830.86175188 Ry Harris-Foulkes estimate = -830.86175395 Ry estimated scf accuracy < 0.00002679 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-08, avg # of iterations = 1.9 total cpu time spent up to now is 159.1 secs total energy = -830.86175324 Ry Harris-Foulkes estimate = -830.86175363 Ry estimated scf accuracy < 0.00000141 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 3.6 total cpu time spent up to now is 173.2 secs total energy = -830.86175362 Ry Harris-Foulkes estimate = -830.86175368 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 2.1 total cpu time spent up to now is 185.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14061 PWs) bands (ev): -17.0854 -17.0854 -17.0854 -17.0854 -17.0808 -17.0808 -17.0808 -17.0808 -17.0480 -17.0480 -17.0478 -17.0478 -17.0447 -17.0447 -17.0441 -17.0441 -14.1061 -14.1061 -14.1061 -14.1061 -14.0976 -14.0976 -14.0975 -14.0975 -14.0973 -14.0973 -14.0973 -14.0973 -14.0704 -14.0704 -14.0693 -14.0693 -14.0624 -14.0624 -14.0621 -14.0621 -14.0617 -14.0617 -14.0608 -14.0608 -5.7926 -5.7926 -5.6644 -5.6644 -5.2576 -5.2576 -4.9106 -4.9106 -4.5934 -4.5934 -3.8372 -3.8372 -3.5440 -3.5440 -2.3952 -2.3952 -2.1429 -2.1429 -1.1391 -1.1391 -0.7471 -0.7471 0.5121 0.5121 4.0406 4.0406 4.4370 4.4370 4.7264 4.7264 5.2081 5.2081 5.2100 5.2100 5.4519 5.4519 5.5305 5.5305 5.6976 5.6976 5.7015 5.7015 5.8999 5.8999 5.9454 5.9454 6.1758 6.1758 6.2465 6.2465 6.3193 6.3193 6.4466 6.4466 6.4860 6.4860 6.4861 6.4861 6.9218 6.9218 6.9980 6.9980 7.0804 7.0804 7.1226 7.1226 7.2320 7.2320 7.3209 7.3209 7.8329 7.8329 8.1242 8.1242 8.5515 8.5515 8.5654 8.5654 8.7203 8.7203 8.8153 8.8153 9.1857 9.1857 9.5953 9.5953 9.7078 9.7078 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 0.9998 0.9998 0.9027 0.9027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0603 ( 14090 PWs) bands (ev): -17.0854 -17.0854 -17.0854 -17.0854 -17.0808 -17.0808 -17.0808 -17.0808 -17.0480 -17.0480 -17.0478 -17.0478 -17.0447 -17.0447 -17.0441 -17.0441 -14.1061 -14.1061 -14.1061 -14.1061 -14.0976 -14.0976 -14.0976 -14.0976 -14.0973 -14.0973 -14.0973 -14.0973 -14.0704 -14.0704 -14.0693 -14.0693 -14.0624 -14.0624 -14.0621 -14.0621 -14.0617 -14.0617 -14.0608 -14.0608 -5.7881 -5.7881 -5.6755 -5.6755 -5.2078 -5.2078 -5.0123 -5.0123 -4.4649 -4.4649 -4.0262 -4.0262 -3.3466 -3.3466 -2.6459 -2.6459 -1.8610 -1.8610 -1.3337 -1.3337 -0.6520 -0.6520 0.5010 0.5010 4.0855 4.0855 4.3329 4.3329 4.8466 4.8466 5.0654 5.0654 5.2735 5.2735 5.4482 5.4482 5.5884 5.5884 5.6975 5.6975 5.7016 5.7016 5.8462 5.8462 5.9722 5.9722 6.1106 6.1106 6.2748 6.2748 6.3256 6.3256 6.4142 6.4142 6.5190 6.5190 6.5903 6.5903 6.8204 6.8204 6.9592 6.9592 7.0144 7.0144 7.1160 7.1160 7.3596 7.3596 7.4125 7.4125 7.7181 7.7181 8.1770 8.1770 8.4158 8.4158 8.4859 8.4859 8.9519 8.9519 8.9733 8.9733 9.1818 9.1818 9.3394 9.3394 9.4405 9.4405 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 0.3497 0.3497 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 14085 PWs) bands (ev): -17.0846 -17.0846 -17.0846 -17.0846 -17.0808 -17.0808 -17.0808 -17.0808 -17.0472 -17.0472 -17.0470 -17.0470 -17.0447 -17.0447 -17.0442 -17.0442 -14.1048 -14.1048 -14.1048 -14.1048 -14.0983 -14.0983 -14.0983 -14.0983 -14.0964 -14.0964 -14.0964 -14.0964 -14.0693 -14.0693 -14.0683 -14.0683 -14.0632 -14.0632 -14.0628 -14.0628 -14.0609 -14.0609 -14.0595 -14.0595 -5.5581 -5.5581 -5.4359 -5.4359 -5.0349 -5.0349 -4.7041 -4.7041 -4.4045 -4.4045 -3.6978 -3.6978 -3.4191 -3.4191 -2.3940 -2.3940 -2.1400 -2.1400 -1.3873 -1.3873 -1.0601 -1.0601 0.2484 0.2484 3.7762 3.7762 3.9152 3.9152 3.9909 3.9909 4.1100 4.1100 4.3560 4.3560 4.6361 4.6361 4.9363 4.9363 4.9871 4.9871 5.0753 5.0753 5.2195 5.2195 5.5706 5.5706 5.7319 5.7319 5.8201 5.8201 5.9521 5.9521 6.0839 6.0839 6.3437 6.3437 6.4010 6.4010 6.7101 6.7101 6.9318 6.9318 7.1058 7.1058 7.3288 7.3288 7.4026 7.4026 7.7278 7.7278 8.2700 8.2700 8.6790 8.6790 8.7453 8.7453 8.8919 8.8919 9.0707 9.0707 9.4706 9.4706 9.7754 9.7754 9.9645 9.9645 10.0160 10.0160 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 0.8385 0.8385 0.0224 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.0603 ( 14075 PWs) bands (ev): -17.0846 -17.0846 -17.0846 -17.0846 -17.0808 -17.0808 -17.0808 -17.0808 -17.0472 -17.0472 -17.0470 -17.0470 -17.0447 -17.0447 -17.0442 -17.0442 -14.1048 -14.1048 -14.1048 -14.1048 -14.0983 -14.0983 -14.0983 -14.0983 -14.0964 -14.0964 -14.0964 -14.0964 -14.0693 -14.0693 -14.0683 -14.0683 -14.0632 -14.0632 -14.0628 -14.0628 -14.0609 -14.0609 -14.0595 -14.0595 -5.5538 -5.5538 -5.4465 -5.4465 -4.9857 -4.9857 -4.8042 -4.8042 -4.2792 -4.2792 -3.8753 -3.8753 -3.2390 -3.2390 -2.6050 -2.6050 -1.8997 -1.8997 -1.5388 -1.5388 -1.0067 -1.0067 0.2466 0.2466 3.7844 3.7844 3.9019 3.9019 3.9676 3.9676 4.1437 4.1437 4.3801 4.3801 4.5805 4.5805 4.9106 4.9106 5.0202 5.0202 5.1162 5.1162 5.2857 5.2857 5.5412 5.5412 5.6470 5.6470 5.6843 5.6843 5.9918 5.9918 6.1950 6.1950 6.3274 6.3274 6.6248 6.6248 6.6990 6.6990 6.8098 6.8098 6.9456 6.9456 7.3237 7.3237 7.4335 7.4335 7.8240 7.8240 8.3516 8.3516 8.5412 8.5412 8.6060 8.6060 9.0186 9.0186 9.2849 9.2849 9.4495 9.4495 9.6654 9.6654 9.7564 9.7564 9.8832 9.8832 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 0.8830 0.8830 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 14102 PWs) bands (ev): -17.0832 -17.0832 -17.0832 -17.0832 -17.0806 -17.0806 -17.0806 -17.0806 -17.0461 -17.0461 -17.0458 -17.0458 -17.0442 -17.0442 -17.0439 -17.0439 -14.1051 -14.1051 -14.1050 -14.1050 -14.0989 -14.0989 -14.0989 -14.0989 -14.0926 -14.0926 -14.0926 -14.0926 -14.0700 -14.0700 -14.0694 -14.0694 -14.0639 -14.0639 -14.0629 -14.0629 -14.0568 -14.0568 -14.0554 -14.0554 -4.8922 -4.8922 -4.7961 -4.7961 -4.4154 -4.4154 -4.1771 -4.1771 -3.9100 -3.9100 -3.4842 -3.4842 -3.1740 -3.1740 -2.6656 -2.6656 -2.2694 -2.2694 -2.1305 -2.1305 -1.8406 -1.8406 -0.2448 -0.2448 2.4603 2.4603 2.7343 2.7343 3.1865 3.1865 3.4064 3.4064 3.5790 3.5790 3.9113 3.9113 4.1713 4.1713 4.3026 4.3026 4.3732 4.3732 4.4679 4.4679 4.6225 4.6225 5.0272 5.0272 5.1379 5.1379 5.3851 5.3851 5.5382 5.5382 5.8375 5.8375 6.0713 6.0713 6.3957 6.3957 6.6900 6.6900 6.7470 6.7470 7.1564 7.1564 7.4919 7.4919 8.1387 8.1387 8.3262 8.3262 8.6235 8.6235 8.8683 8.8683 9.2229 9.2229 9.3993 9.3993 9.6903 9.6903 10.0148 10.0148 10.1698 10.1698 10.4252 10.4254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.0603 ( 14109 PWs) bands (ev): -17.0832 -17.0832 -17.0832 -17.0832 -17.0806 -17.0806 -17.0806 -17.0806 -17.0461 -17.0461 -17.0458 -17.0458 -17.0442 -17.0442 -17.0439 -17.0439 -14.1051 -14.1051 -14.1050 -14.1050 -14.0989 -14.0989 -14.0989 -14.0989 -14.0926 -14.0926 -14.0926 -14.0926 -14.0700 -14.0700 -14.0694 -14.0694 -14.0639 -14.0639 -14.0629 -14.0629 -14.0568 -14.0568 -14.0554 -14.0554 -4.8882 -4.8882 -4.8046 -4.8046 -4.3675 -4.3675 -4.2608 -4.2608 -3.8226 -3.8226 -3.5613 -3.5613 -3.1426 -3.1426 -2.6410 -2.6410 -2.3453 -2.3453 -2.0667 -2.0667 -1.8544 -1.8544 -0.2450 -0.2450 2.4702 2.4702 2.7101 2.7101 3.2071 3.2071 3.3811 3.3811 3.6585 3.6585 3.8651 3.8651 4.0937 4.0937 4.3316 4.3316 4.3893 4.3893 4.4843 4.4843 4.7311 4.7311 4.8874 4.8874 4.9998 4.9998 5.4879 5.4879 5.6983 5.6983 5.8728 5.8728 6.1874 6.1874 6.2398 6.2398 6.4625 6.4625 6.7868 6.7868 7.0902 7.0902 7.8032 7.8032 7.9665 7.9665 8.4668 8.4668 8.7382 8.7382 8.7665 8.7665 9.1430 9.1430 9.2379 9.2379 9.5247 9.5247 10.2409 10.2409 10.3252 10.3252 10.4364 10.4365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 14104 PWs) bands (ev): -17.0828 -17.0828 -17.0827 -17.0827 -17.0803 -17.0803 -17.0803 -17.0803 -17.0460 -17.0460 -17.0456 -17.0456 -17.0436 -17.0436 -17.0433 -17.0433 -14.1062 -14.1062 -14.1062 -14.1062 -14.0987 -14.0987 -14.0987 -14.0987 -14.0902 -14.0902 -14.0902 -14.0902 -14.0712 -14.0712 -14.0708 -14.0708 -14.0638 -14.0638 -14.0625 -14.0625 -14.0544 -14.0544 -14.0529 -14.0529 -4.1308 -4.1308 -4.1193 -4.1193 -3.8498 -3.8498 -3.8179 -3.8179 -3.6833 -3.6833 -3.5670 -3.5670 -3.4147 -3.4147 -2.9734 -2.9734 -2.7223 -2.7223 -2.4973 -2.4973 -2.2849 -2.2849 -0.4707 -0.4707 1.9430 1.9430 2.2843 2.2843 2.6640 2.6640 3.1174 3.1174 3.3769 3.3769 3.7934 3.7934 3.7954 3.7954 3.8357 3.8357 4.1140 4.1140 4.2545 4.2545 4.5841 4.5841 4.7175 4.7175 4.7415 4.7415 5.3280 5.3280 5.3409 5.3409 5.5021 5.5021 5.7071 5.7071 6.3456 6.3456 6.4411 6.4411 6.7266 6.7266 6.8655 6.8655 7.8643 7.8643 7.9234 7.9234 8.3804 8.3804 8.4007 8.4007 8.7264 8.7264 8.9477 8.9477 9.4278 9.4278 9.5986 9.5986 10.0469 10.0469 10.4025 10.4025 10.4800 10.4800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0603 ( 14108 PWs) bands (ev): -17.0827 -17.0827 -17.0827 -17.0827 -17.0803 -17.0803 -17.0803 -17.0803 -17.0460 -17.0460 -17.0456 -17.0456 -17.0436 -17.0436 -17.0433 -17.0433 -14.1062 -14.1062 -14.1062 -14.1062 -14.0987 -14.0987 -14.0987 -14.0987 -14.0902 -14.0902 -14.0902 -14.0902 -14.0712 -14.0712 -14.0708 -14.0708 -14.0638 -14.0638 -14.0625 -14.0625 -14.0544 -14.0544 -14.0529 -14.0529 -4.1307 -4.1307 -4.1194 -4.1194 -3.8569 -3.8569 -3.8005 -3.8005 -3.7074 -3.7074 -3.5436 -3.5436 -3.4238 -3.4238 -2.9816 -2.9816 -2.6995 -2.6995 -2.5190 -2.5190 -2.2781 -2.2781 -0.4708 -0.4708 1.9752 1.9752 2.1834 2.1834 2.8586 2.8586 3.1286 3.1286 3.2694 3.2694 3.3938 3.3938 3.9542 3.9542 4.1239 4.1239 4.1978 4.1978 4.2646 4.2646 4.4007 4.4007 4.8187 4.8187 4.9094 4.9094 5.0640 5.0640 5.1426 5.1426 5.5604 5.5604 5.7331 5.7331 6.4067 6.4067 6.6025 6.6025 6.6538 6.6538 7.1768 7.1768 7.4744 7.4744 7.6873 7.6873 8.3594 8.3594 8.4331 8.4331 8.9223 8.9223 9.2522 9.2522 9.4050 9.4050 9.7896 9.7896 10.0396 10.0396 10.1017 10.1017 10.2430 10.2430 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 14103 PWs) bands (ev): -17.0834 -17.0834 -17.0834 -17.0834 -17.0808 -17.0808 -17.0808 -17.0808 -17.0462 -17.0462 -17.0459 -17.0459 -17.0445 -17.0445 -17.0442 -17.0442 -14.1042 -14.1042 -14.1042 -14.1042 -14.0988 -14.0988 -14.0988 -14.0988 -14.0943 -14.0943 -14.0943 -14.0943 -14.0691 -14.0691 -14.0682 -14.0682 -14.0635 -14.0635 -14.0633 -14.0633 -14.0583 -14.0583 -14.0574 -14.0574 -5.1056 -5.1056 -4.9982 -4.9982 -4.6124 -4.6124 -4.3222 -4.3222 -4.0680 -4.0680 -3.4776 -3.4776 -3.2509 -3.2509 -2.4716 -2.4716 -2.2591 -2.2591 -1.8691 -1.8691 -1.6634 -1.6634 -0.1289 -0.1289 3.1093 3.1093 3.2270 3.2270 3.2911 3.2911 3.3404 3.3404 3.8322 3.8322 3.8712 3.8712 3.9994 3.9994 4.0510 4.0510 4.3547 4.3547 4.8324 4.8324 5.0048 5.0048 5.0544 5.0544 5.2202 5.2202 5.5394 5.5394 5.7495 5.7495 5.8616 5.8616 6.4212 6.4212 6.4468 6.4468 6.7311 6.7311 6.8893 6.8893 7.0528 7.0528 8.0211 8.0211 8.1166 8.1166 8.2831 8.2831 8.5528 8.5528 8.7720 8.7720 8.9568 8.9568 9.6084 9.6084 9.9155 9.9155 10.0732 10.0733 10.1155 10.1155 10.5156 10.5157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0603 ( 14112 PWs) bands (ev): -17.0834 -17.0834 -17.0834 -17.0834 -17.0808 -17.0808 -17.0808 -17.0808 -17.0462 -17.0462 -17.0459 -17.0459 -17.0445 -17.0445 -17.0442 -17.0442 -14.1042 -14.1042 -14.1042 -14.1042 -14.0988 -14.0988 -14.0988 -14.0988 -14.0943 -14.0943 -14.0943 -14.0943 -14.0691 -14.0691 -14.0682 -14.0682 -14.0635 -14.0635 -14.0633 -14.0633 -14.0583 -14.0583 -14.0574 -14.0574 -5.1019 -5.1019 -5.0067 -5.0067 -4.5718 -4.5718 -4.4062 -4.4062 -3.9693 -3.9693 -3.6051 -3.6051 -3.1370 -3.1370 -2.5769 -2.5769 -2.1447 -2.1447 -1.9294 -1.9294 -1.6489 -1.6489 -0.1290 -0.1290 3.0928 3.0928 3.2167 3.2167 3.3155 3.3155 3.3885 3.3885 3.7369 3.7369 3.8462 3.8462 3.9242 3.9242 4.2754 4.2754 4.3589 4.3589 4.6765 4.6765 4.9717 4.9717 5.1689 5.1689 5.3227 5.3227 5.4022 5.4022 5.7662 5.7662 5.9707 5.9707 6.1666 6.1666 6.5050 6.5050 6.7352 6.7352 7.0267 7.0267 7.1098 7.1098 7.8237 7.8237 8.1131 8.1131 8.3201 8.3201 8.5893 8.5893 8.8719 8.8719 8.9619 8.9619 9.3697 9.3697 10.0115 10.0115 10.1971 10.1971 10.2852 10.2852 10.4602 10.4602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 14143 PWs) bands (ev): -17.0824 -17.0824 -17.0824 -17.0824 -17.0806 -17.0806 -17.0806 -17.0806 -17.0456 -17.0456 -17.0451 -17.0451 -17.0440 -17.0440 -17.0436 -17.0436 -14.1045 -14.1045 -14.1044 -14.1044 -14.0989 -14.0989 -14.0989 -14.0989 -14.0918 -14.0918 -14.0918 -14.0918 -14.0698 -14.0698 -14.0690 -14.0690 -14.0638 -14.0638 -14.0628 -14.0628 -14.0556 -14.0556 -14.0546 -14.0546 -4.2959 -4.2959 -4.2381 -4.2381 -3.8893 -3.8893 -3.7852 -3.7852 -3.5733 -3.5733 -3.4161 -3.4161 -3.2413 -3.2413 -2.8718 -2.8718 -2.6876 -2.6876 -2.5664 -2.5664 -2.4339 -2.4339 -0.4900 -0.4900 2.2791 2.2791 2.4390 2.4390 2.9561 2.9561 3.1388 3.1388 3.3015 3.3015 3.3366 3.3366 3.4248 3.4248 3.4945 3.4945 3.7705 3.7705 4.3657 4.3657 4.4662 4.4662 4.5908 4.5908 4.7323 4.7323 4.8707 4.8707 5.3756 5.3756 5.5804 5.5804 6.0838 6.0838 6.2698 6.2698 6.4459 6.4459 6.7342 6.7342 7.0166 7.0166 7.6537 7.6537 8.0217 8.0217 8.4422 8.4422 8.5308 8.5308 9.0653 9.0653 9.3299 9.3299 9.5874 9.5874 9.9172 9.9172 10.2713 10.2713 10.5499 10.5499 10.7494 10.7494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.0603 ( 14126 PWs) bands (ev): -17.0824 -17.0824 -17.0824 -17.0824 -17.0806 -17.0806 -17.0806 -17.0806 -17.0456 -17.0456 -17.0451 -17.0451 -17.0440 -17.0440 -17.0436 -17.0436 -14.1045 -14.1045 -14.1044 -14.1044 -14.0989 -14.0989 -14.0989 -14.0989 -14.0918 -14.0918 -14.0918 -14.0918 -14.0698 -14.0698 -14.0690 -14.0690 -14.0638 -14.0638 -14.0628 -14.0628 -14.0556 -14.0556 -14.0546 -14.0546 -4.2939 -4.2939 -4.2416 -4.2416 -3.8752 -3.8752 -3.7989 -3.7989 -3.5883 -3.5883 -3.3724 -3.3724 -3.2728 -3.2728 -2.8706 -2.8706 -2.6732 -2.6732 -2.5814 -2.5814 -2.4305 -2.4305 -0.4900 -0.4900 2.2497 2.2497 2.5055 2.5055 2.9370 2.9370 3.1101 3.1101 3.1538 3.1538 3.3128 3.3128 3.5014 3.5014 3.6719 3.6719 3.8835 3.8835 4.1470 4.1470 4.3620 4.3620 4.4352 4.4352 5.0319 5.0319 5.0761 5.0761 5.3050 5.3050 5.4215 5.4215 5.9543 5.9543 6.4454 6.4454 6.4891 6.4891 6.6878 6.6878 7.0198 7.0198 7.6018 7.6018 7.9886 7.9886 8.4221 8.4221 8.7085 8.7085 9.0411 9.0411 9.2043 9.2043 9.5418 9.5418 10.0747 10.0747 10.2333 10.2333 10.5570 10.5570 10.7276 10.7276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 14175 PWs) bands (ev): -17.0816 -17.0816 -17.0816 -17.0816 -17.0810 -17.0810 -17.0810 -17.0810 -17.0448 -17.0448 -17.0448 -17.0448 -17.0442 -17.0442 -17.0438 -17.0438 -14.1025 -14.1025 -14.1025 -14.1025 -14.0996 -14.0996 -14.0996 -14.0996 -14.0923 -14.0923 -14.0923 -14.0923 -14.0684 -14.0684 -14.0670 -14.0670 -14.0651 -14.0651 -14.0627 -14.0627 -14.0555 -14.0555 -14.0555 -14.0555 -3.6199 -3.6199 -3.6066 -3.6066 -3.5176 -3.5176 -3.5086 -3.5086 -3.2879 -3.2879 -3.2842 -3.2842 -3.2716 -3.2716 -3.1434 -3.1434 -3.1408 -3.1408 -3.1061 -3.1061 -3.1051 -3.1051 -0.6213 -0.6213 2.5052 2.5052 2.5534 2.5534 2.7201 2.7201 2.8921 2.8921 2.9371 2.9371 2.9906 2.9906 3.2015 3.2015 3.2211 3.2211 3.5278 3.5278 4.0272 4.0272 4.0326 4.0326 4.2684 4.2684 4.7051 4.7051 4.7177 4.7177 4.8390 4.8390 6.1342 6.1342 6.1366 6.1366 6.2785 6.2785 6.2913 6.2913 6.3352 6.3352 6.4693 6.4693 7.9336 7.9336 7.9357 7.9357 8.5580 8.5580 8.8971 8.8971 8.9964 8.9964 9.1973 9.1973 10.2130 10.2130 10.2844 10.2844 10.6321 10.6321 10.6679 10.6679 10.7707 10.7708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0603 ( 14184 PWs) bands (ev): -17.0816 -17.0816 -17.0816 -17.0816 -17.0810 -17.0810 -17.0810 -17.0810 -17.0448 -17.0448 -17.0448 -17.0448 -17.0442 -17.0442 -17.0438 -17.0438 -14.1025 -14.1025 -14.1025 -14.1025 -14.0996 -14.0996 -14.0996 -14.0996 -14.0923 -14.0923 -14.0923 -14.0923 -14.0684 -14.0684 -14.0670 -14.0670 -14.0651 -14.0651 -14.0627 -14.0627 -14.0555 -14.0555 -14.0555 -14.0555 -3.6199 -3.6199 -3.6066 -3.6066 -3.5176 -3.5176 -3.5086 -3.5086 -3.2879 -3.2879 -3.2842 -3.2842 -3.2716 -3.2716 -3.1433 -3.1433 -3.1408 -3.1408 -3.1062 -3.1062 -3.1051 -3.1051 -0.6213 -0.6213 2.5269 2.5269 2.5744 2.5744 2.7458 2.7458 2.8020 2.8020 2.8439 2.8439 2.9255 2.9255 3.3681 3.3681 3.3934 3.3934 3.6781 3.6781 3.8224 3.8224 3.8284 3.8284 4.0320 4.0320 4.9510 4.9510 4.9719 4.9719 5.1158 5.1158 5.6381 5.6381 5.6796 5.6796 5.8452 5.8452 6.8065 6.8065 6.8145 6.8145 6.8553 6.8553 7.6105 7.6105 7.6390 7.6390 8.2696 8.2696 9.2457 9.2457 9.3204 9.3204 9.5995 9.5995 9.8240 9.8240 9.9182 9.9182 10.2402 10.2402 10.8978 10.8978 11.0101 11.0101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0603 ( 14075 PWs) bands (ev): -17.0846 -17.0846 -17.0846 -17.0846 -17.0808 -17.0808 -17.0808 -17.0808 -17.0472 -17.0472 -17.0470 -17.0470 -17.0447 -17.0447 -17.0442 -17.0442 -14.1048 -14.1048 -14.1048 -14.1048 -14.0983 -14.0983 -14.0983 -14.0983 -14.0964 -14.0964 -14.0964 -14.0964 -14.0693 -14.0693 -14.0683 -14.0683 -14.0632 -14.0632 -14.0628 -14.0628 -14.0609 -14.0609 -14.0595 -14.0595 -5.5540 -5.5540 -5.4459 -5.4459 -4.9900 -4.9900 -4.7968 -4.7968 -4.2911 -4.2911 -3.8574 -3.8574 -3.2618 -3.2618 -2.5713 -2.5713 -1.9558 -1.9558 -1.4868 -1.4868 -1.0242 -1.0242 0.2479 0.2479 3.7921 3.7921 3.8890 3.8890 3.9877 3.9877 4.1014 4.1014 4.4290 4.4290 4.6065 4.6065 4.8164 4.8164 5.0018 5.0018 5.1143 5.1143 5.3979 5.3979 5.5436 5.5436 5.6099 5.6099 5.6896 5.6896 6.0307 6.0307 6.1811 6.1811 6.3532 6.3532 6.4813 6.4813 6.5456 6.5456 7.0006 7.0006 7.1179 7.1179 7.2192 7.2192 7.5583 7.5583 7.6260 7.6260 8.3006 8.3006 8.6006 8.6006 8.7296 8.7296 9.0083 9.0083 9.0900 9.0900 9.6304 9.6304 9.7076 9.7077 9.7594 9.7594 9.7774 9.7774 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0603 ( 14109 PWs) bands (ev): -17.0832 -17.0832 -17.0832 -17.0832 -17.0806 -17.0806 -17.0806 -17.0806 -17.0461 -17.0461 -17.0458 -17.0458 -17.0442 -17.0442 -17.0439 -17.0439 -14.1051 -14.1051 -14.1050 -14.1050 -14.0989 -14.0989 -14.0989 -14.0989 -14.0926 -14.0926 -14.0926 -14.0926 -14.0700 -14.0700 -14.0694 -14.0694 -14.0639 -14.0639 -14.0629 -14.0629 -14.0568 -14.0568 -14.0554 -14.0554 -4.8903 -4.8903 -4.8001 -4.8001 -4.4030 -4.4030 -4.1959 -4.1959 -3.9055 -3.9055 -3.4476 -3.4476 -3.2311 -3.2311 -2.5930 -2.5930 -2.3592 -2.3592 -2.0859 -2.0859 -1.8436 -1.8436 -0.2450 -0.2450 2.4947 2.4947 2.6476 2.6476 3.3552 3.3552 3.4697 3.4697 3.5144 3.5144 3.6723 3.6723 4.1442 4.1442 4.3625 4.3625 4.4176 4.4176 4.5170 4.5170 4.7432 4.7432 5.0028 5.0028 5.1110 5.1110 5.2745 5.2745 5.5410 5.5410 5.8680 5.8680 6.0288 6.0288 6.4933 6.4933 6.5280 6.5280 6.8377 6.8377 7.3352 7.3352 7.3905 7.3905 8.0176 8.0176 8.4274 8.4274 8.5273 8.5273 8.7764 8.7764 9.4139 9.4139 9.6037 9.6037 9.6634 9.6634 9.8631 9.8631 10.0946 10.0947 10.4210 10.4212 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 0.7637 0.7637 0.0527 0.0527 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.0603 ( 14126 PWs) bands (ev): -17.0824 -17.0824 -17.0824 -17.0824 -17.0806 -17.0806 -17.0806 -17.0806 -17.0456 -17.0456 -17.0451 -17.0451 -17.0440 -17.0440 -17.0436 -17.0436 -14.1045 -14.1045 -14.1044 -14.1044 -14.0989 -14.0989 -14.0989 -14.0989 -14.0918 -14.0918 -14.0918 -14.0918 -14.0698 -14.0698 -14.0690 -14.0690 -14.0638 -14.0638 -14.0628 -14.0628 -14.0556 -14.0556 -14.0546 -14.0546 -4.2959 -4.2959 -4.2379 -4.2379 -3.9016 -3.9016 -3.7474 -3.7474 -3.6250 -3.6250 -3.3730 -3.3730 -3.2561 -3.2561 -2.8843 -2.8843 -2.6616 -2.6616 -2.5847 -2.5847 -2.4315 -2.4315 -0.4900 -0.4900 2.2406 2.2406 2.5411 2.5411 2.9143 2.9143 3.0441 3.0441 3.1510 3.1510 3.3360 3.3360 3.5035 3.5035 3.8239 3.8239 3.8597 3.8597 4.1448 4.1448 4.2296 4.2296 4.5322 4.5322 4.7820 4.7820 5.0223 5.0223 5.4347 5.4347 5.8177 5.8177 5.9777 5.9777 6.2092 6.2092 6.2451 6.2451 6.7984 6.7984 6.9678 6.9678 7.7955 7.7955 8.0471 8.0471 8.3419 8.3419 8.7828 8.7828 8.9409 8.9409 9.2270 9.2270 9.4411 9.4411 9.8417 9.8417 10.4803 10.4803 10.7089 10.7089 10.8322 10.8322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.3512 ev ! total energy = -830.86175365 Ry Harris-Foulkes estimate = -830.86175366 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -338.71259845 Ry hartree contribution = 220.87395632 Ry xc contribution = -251.28248150 Ry ewald contribution = -461.74041100 Ry smearing contrib. (-TS) = -0.00021902 Ry convergence has been achieved in 12 iterations Writing output data file GeBi4Te7.save init_run : 4.53s CPU 4.78s WALL ( 1 calls) electrons : 172.86s CPU 180.69s WALL ( 1 calls) Called by init_run: wfcinit : 3.69s CPU 3.78s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 146.30s CPU 147.51s WALL ( 13 calls) sum_band : 23.20s CPU 24.84s WALL ( 13 calls) v_of_rho : 0.24s CPU 0.24s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.22s CPU 0.21s WALL ( 13 calls) newd : 2.97s CPU 4.44s WALL ( 13 calls) mix_rho : 0.19s CPU 0.19s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.31s WALL ( 459 calls) cegterg : 141.26s CPU 142.33s WALL ( 221 calls) Called by sum_band: sum_band:bec : 2.97s CPU 2.91s WALL ( 221 calls) addusdens : 1.89s CPU 3.36s WALL ( 13 calls) Called by *egterg: h_psi : 85.44s CPU 86.46s WALL ( 1007 calls) s_psi : 7.07s CPU 7.06s WALL ( 1007 calls) g_psi : 0.11s CPU 0.11s WALL ( 769 calls) cdiaghg : 37.49s CPU 37.63s WALL ( 973 calls) cegterg:over : 5.74s CPU 5.73s WALL ( 769 calls) cegterg:upda : 4.00s CPU 3.98s WALL ( 769 calls) cegterg:last : 1.64s CPU 1.64s WALL ( 221 calls) cdiaghg:chol : 1.44s CPU 1.40s WALL ( 973 calls) cdiaghg:inve : 0.96s CPU 1.04s WALL ( 973 calls) cdiaghg:para : 2.48s CPU 2.53s WALL ( 1946 calls) Called by h_psi: h_psi:vloc : 70.44s CPU 71.29s WALL ( 1007 calls) h_psi:vnl : 14.85s CPU 15.00s WALL ( 1007 calls) add_vuspsi : 7.59s CPU 7.68s WALL ( 1007 calls) General routines calbec : 10.07s CPU 10.14s WALL ( 1228 calls) fft : 0.62s CPU 0.66s WALL ( 397 calls) ffts : 0.07s CPU 0.05s WALL ( 104 calls) fftw : 80.16s CPU 81.11s WALL ( 343528 calls) interpolate : 0.22s CPU 0.21s WALL ( 104 calls) Parallel routines fft_scatter : 57.77s CPU 58.44s WALL ( 344029 calls) PWSCF : 3m 7.18s CPU 3m19.91s WALL This run was terminated on: 23:43:55 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=