Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:47:26 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 112 33 9 5544 887 131 Max 113 34 10 5547 908 136 Sum 8101 2407 673 399279 64703 9549 bravais-lattice index = 14 lattice parameter (alat) = 13.4832 a.u. unit-cell volume = 1440.5883 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 154.00 number of Kohn-Sham states= 184 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 13.483195 celldm(2)= 1.000000 celldm(3)= 0.678626 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 0.678626 ) 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 1.473565 ) PseudoPot. # 1 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 Si 4.00 28.08550 Si( 1.00) V 13.00 50.94150 V( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 [0,1,0] 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2947129), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5894259), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2947129), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5894259), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2947129), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5894259), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2947129), wk = 0.0750000 k( 12) = ( 0.2500000 0.4330127 0.5894259), wk = 0.0750000 k( 13) = ( -0.2500000 -0.4330127 0.2947129), wk = 0.0750000 k( 14) = ( -0.2500000 -0.4330127 0.5894259), wk = 0.0750000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0750000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0750000 k( 13) = ( -0.2500000 -0.2500000 0.2000000), wk = 0.0750000 k( 14) = ( -0.2500000 -0.2500000 0.4000000), wk = 0.0750000 Dense grid: 399279 G-vectors FFT dimensions: ( 120, 120, 75) Smooth grid: 64703 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 230, 184) NL pseudopotentials 0.95 Mb ( 115, 544) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.04 Mb ( 5544) G-vector shells 0.02 Mb ( 2500) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.58 Mb ( 230, 736) Each subspace H/S matrix 0.23 Mb ( 122, 122) Each matrix 3.05 Mb ( 544, 2, 184) Arrays for rho mixing 3.52 Mb ( 28800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 153.98760, renormalised to 154.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 59.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 21.1 secs total energy = -1522.30708267 Ry Harris-Foulkes estimate = -1524.75525302 Ry estimated scf accuracy < 2.92832737 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 5.1 total cpu time spent up to now is 45.7 secs total energy = -1514.35909224 Ry Harris-Foulkes estimate = -1539.97550729 Ry estimated scf accuracy < 179.61604326 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 6.8 total cpu time spent up to now is 69.8 secs total energy = -1524.44576524 Ry Harris-Foulkes estimate = -1524.53421438 Ry estimated scf accuracy < 0.22908746 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 7.1 total cpu time spent up to now is 91.3 secs total energy = -1524.44403411 Ry Harris-Foulkes estimate = -1524.55080547 Ry estimated scf accuracy < 0.86065004 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 5.6 total cpu time spent up to now is 106.7 secs total energy = -1524.50229969 Ry Harris-Foulkes estimate = -1524.51453078 Ry estimated scf accuracy < 0.05815781 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-05, avg # of iterations = 7.4 total cpu time spent up to now is 123.7 secs total energy = -1524.50583831 Ry Harris-Foulkes estimate = -1524.50941981 Ry estimated scf accuracy < 0.02468673 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 4.0 total cpu time spent up to now is 136.2 secs total energy = -1524.50773318 Ry Harris-Foulkes estimate = -1524.50833864 Ry estimated scf accuracy < 0.00509247 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.31E-06, avg # of iterations = 12.5 total cpu time spent up to now is 159.4 secs total energy = -1524.50842632 Ry Harris-Foulkes estimate = -1524.50848053 Ry estimated scf accuracy < 0.00042696 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.77E-07, avg # of iterations = 6.1 total cpu time spent up to now is 176.1 secs total energy = -1524.50847371 Ry Harris-Foulkes estimate = -1524.50851075 Ry estimated scf accuracy < 0.00017656 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 2.6 total cpu time spent up to now is 188.2 secs total energy = -1524.50848093 Ry Harris-Foulkes estimate = -1524.50848941 Ry estimated scf accuracy < 0.00004352 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 4.0 total cpu time spent up to now is 203.1 secs total energy = -1524.50848814 Ry Harris-Foulkes estimate = -1524.50848879 Ry estimated scf accuracy < 0.00000368 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 4.6 total cpu time spent up to now is 218.2 secs total energy = -1524.50848881 Ry Harris-Foulkes estimate = -1524.50848889 Ry estimated scf accuracy < 0.00000044 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 5.0 total cpu time spent up to now is 236.4 secs total energy = -1524.50848893 Ry Harris-Foulkes estimate = -1524.50848894 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 3.0 total cpu time spent up to now is 249.4 secs total energy = -1524.50848893 Ry Harris-Foulkes estimate = -1524.50848894 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-12, avg # of iterations = 4.6 total cpu time spent up to now is 266.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8079 PWs) bands (ev): -49.3634 -49.3634 -49.3460 -49.3460 -49.3460 -49.3460 -49.3317 -49.3317 -49.3315 -49.3315 -49.3315 -49.3315 -49.1853 -49.1853 -49.1831 -49.1831 -49.0070 -49.0070 -49.0068 -49.0068 -23.7729 -23.7729 -23.7640 -23.7640 -23.7638 -23.7638 -23.7629 -23.7629 -23.7456 -23.7456 -23.7421 -23.7421 -23.7204 -23.7204 -23.7042 -23.7042 -23.5156 -23.5156 -23.4771 -23.4771 -22.9766 -22.9766 -22.9757 -22.9757 -22.9706 -22.9706 -22.9522 -22.9522 -22.9443 -22.9443 -22.9307 -22.9307 -22.9171 -22.9171 -22.9132 -22.9132 -22.9125 -22.9125 -22.9010 -22.9010 -22.8961 -22.8961 -22.8819 -22.8819 -22.8469 -22.8469 -22.8114 -22.8114 -22.7713 -22.7713 -22.7575 -22.7575 -22.6552 -22.6552 -22.6540 -22.6540 -22.2324 -22.2324 -22.2321 -22.2321 3.6642 3.6642 5.8219 5.8219 5.8267 5.8267 7.2116 7.2116 7.2137 7.2137 7.9927 7.9927 8.8731 8.8731 9.6728 9.6728 10.5330 10.5330 10.5354 10.5354 10.6053 10.6053 10.9419 10.9419 10.9451 10.9451 11.0724 11.0724 11.0807 11.0807 11.8098 11.8098 11.8151 11.8151 12.7100 12.7100 12.7244 12.7244 12.7259 12.7259 12.7691 12.7691 12.7718 12.7718 12.7755 12.7755 12.7815 12.7815 12.7820 12.7820 13.0613 13.0613 13.0943 13.0943 13.3475 13.3475 13.4430 13.4430 13.4499 13.4499 13.5387 13.5387 13.5436 13.5436 14.2589 14.2589 14.2776 14.2776 14.6598 14.6598 14.6826 14.6826 14.9882 14.9882 15.0467 15.0467 15.0648 15.0648 15.0913 15.0913 15.3815 15.3815 15.6775 15.6775 15.7139 15.7139 15.9919 15.9919 16.0017 16.0017 16.0968 16.0968 16.1138 16.1138 16.2201 16.2201 16.2268 16.2268 16.5348 16.5348 16.6576 16.6576 16.7242 16.7242 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 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2947 ( 8084 PWs) bands (ev): -49.3602 -49.3602 -49.3446 -49.3446 -49.3446 -49.3446 -49.3346 -49.3346 -49.3329 -49.3329 -49.3329 -49.3329 -49.1685 -49.1685 -49.1668 -49.1668 -49.0242 -49.0242 -49.0241 -49.0241 -23.7632 -23.7632 -23.7626 -23.7626 -23.7601 -23.7601 -23.7454 -23.7454 -23.7359 -23.7359 -23.7096 -23.7096 -23.6942 -23.6942 -23.6916 -23.6916 -23.5145 -23.5145 -23.4802 -23.4802 -22.9849 -22.9849 -22.9747 -22.9747 -22.9503 -22.9503 -22.9464 -22.9464 -22.9379 -22.9379 -22.9379 -22.9379 -22.9248 -22.9248 -22.8976 -22.8976 -22.8942 -22.8942 -22.8817 -22.8817 -22.8798 -22.8798 -22.8769 -22.8769 -22.8480 -22.8480 -22.8230 -22.8230 -22.7641 -22.7641 -22.7514 -22.7514 -22.6694 -22.6694 -22.6658 -22.6658 -22.3280 -22.3280 -22.3277 -22.3277 3.9178 3.9178 5.9902 5.9902 5.9949 5.9949 7.0900 7.0900 7.2277 7.2277 7.2293 7.2293 9.1406 9.1406 9.8380 9.8380 9.8469 9.8469 10.4437 10.4437 10.7596 10.7596 10.7651 10.7651 10.8450 10.8450 11.8082 11.8082 11.8111 11.8111 11.8755 11.8755 11.8811 11.8811 12.0274 12.0274 12.6334 12.6334 12.6336 12.6336 12.7059 12.7059 12.7111 12.7111 12.8404 12.8404 12.8604 12.8604 12.8730 12.8730 13.1045 13.1045 13.1397 13.1397 13.3491 13.3491 13.4244 13.4244 13.4247 13.4247 13.6031 13.6031 13.9876 13.9876 14.3591 14.3591 14.3782 14.3782 14.5550 14.5550 14.6436 14.6436 14.6658 14.6658 15.0610 15.0610 15.1260 15.1260 15.1453 15.1453 15.6399 15.6399 15.6723 15.6723 15.7192 15.7192 15.7681 15.7681 15.7831 15.7831 16.0087 16.0087 16.0209 16.0209 16.1511 16.1511 16.2538 16.2538 16.2544 16.2544 16.5978 16.5979 16.6099 16.6423 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5894 ( 8084 PWs) bands (ev): -49.3521 -49.3521 -49.3424 -49.3424 -49.3410 -49.3410 -49.3410 -49.3410 -49.3365 -49.3365 -49.3365 -49.3365 -49.1243 -49.1243 -49.1234 -49.1234 -49.0692 -49.0692 -49.0689 -49.0689 -23.7599 -23.7599 -23.7537 -23.7537 -23.7530 -23.7530 -23.7429 -23.7429 -23.7423 -23.7423 -23.7234 -23.7234 -23.5884 -23.5884 -23.5758 -23.5758 -23.5259 -23.5259 -23.5019 -23.5019 -22.9730 -22.9730 -22.9702 -22.9702 -22.9485 -22.9485 -22.9469 -22.9469 -22.9445 -22.9445 -22.9436 -22.9436 -22.8970 -22.8970 -22.8780 -22.8780 -22.8706 -22.8706 -22.8618 -22.8618 -22.8617 -22.8617 -22.8472 -22.8472 -22.7829 -22.7829 -22.7752 -22.7752 -22.7408 -22.7408 -22.7304 -22.7304 -22.7036 -22.7036 -22.6964 -22.6964 -22.5584 -22.5584 -22.5563 -22.5563 4.6476 4.6476 5.7631 5.7631 6.4498 6.4498 6.4536 6.4536 6.9990 6.9990 7.0011 7.0011 9.6127 9.6127 9.6236 9.6236 9.8724 9.8724 10.1581 10.1581 10.1670 10.1670 10.9037 10.9037 11.4479 11.4479 11.4496 11.4496 12.0089 12.0089 12.0136 12.0136 12.1388 12.1388 12.1425 12.1425 12.5852 12.5852 12.5863 12.5863 12.7506 12.7506 12.7513 12.7513 12.8311 12.8311 12.8320 12.8320 13.0531 13.0531 13.0659 13.0659 13.2474 13.2474 13.2571 13.2571 13.3404 13.3404 13.3945 13.3945 14.2029 14.2029 14.3842 14.3842 14.3943 14.3943 14.4656 14.4656 14.4844 14.4844 14.5510 14.5510 14.5688 14.5688 14.9221 14.9221 15.3113 15.3113 15.3130 15.3130 15.6127 15.6127 15.6375 15.6375 15.6630 15.6630 15.6771 15.6771 15.7309 15.7309 15.7416 15.7416 15.7861 15.7861 16.0947 16.0947 16.1268 16.1268 16.1344 16.1344 16.2282 16.2282 16.2815 16.2815 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8058 PWs) bands (ev): -49.3624 -49.3624 -49.3468 -49.3468 -49.3460 -49.3460 -49.3318 -49.3318 -49.3317 -49.3317 -49.3315 -49.3315 -49.1849 -49.1849 -49.1833 -49.1833 -49.0070 -49.0070 -49.0068 -49.0068 -23.7748 -23.7748 -23.7728 -23.7728 -23.7649 -23.7649 -23.7530 -23.7530 -23.7471 -23.7471 -23.7405 -23.7405 -23.7255 -23.7255 -23.6965 -23.6965 -23.5112 -23.5112 -23.4824 -23.4824 -22.9926 -22.9926 -22.9761 -22.9761 -22.9660 -22.9660 -22.9449 -22.9449 -22.9408 -22.9408 -22.9361 -22.9361 -22.9206 -22.9206 -22.9177 -22.9177 -22.9092 -22.9092 -22.9006 -22.9006 -22.8857 -22.8857 -22.8665 -22.8665 -22.8487 -22.8487 -22.8182 -22.8182 -22.7695 -22.7695 -22.7644 -22.7644 -22.6556 -22.6556 -22.6549 -22.6549 -22.2324 -22.2324 -22.2322 -22.2322 3.8839 3.8839 5.3906 5.3906 5.7139 5.7139 7.0802 7.0802 7.3649 7.3649 8.0414 8.0414 9.2242 9.2242 9.7689 9.7689 10.2680 10.2680 10.5275 10.5275 10.7314 10.7314 11.0126 11.0126 11.1105 11.1105 11.2683 11.2683 11.2720 11.2720 11.6693 11.6693 11.9010 11.9010 11.9892 11.9892 12.4691 12.4691 12.7230 12.7230 12.7599 12.7599 12.8197 12.8197 12.9133 12.9133 13.0143 13.0143 13.1331 13.1331 13.1407 13.1407 13.2052 13.2052 13.2260 13.2260 13.2375 13.2375 13.3259 13.3259 13.5111 13.5111 13.5729 13.5729 14.0997 14.0997 14.4647 14.4647 14.5562 14.5562 14.7430 14.7430 14.8162 14.8162 14.9792 14.9792 15.0573 15.0573 15.1771 15.1771 15.4188 15.4188 15.5936 15.5936 15.7004 15.7004 15.8535 15.8535 15.9095 15.9095 16.0168 16.0168 16.0972 16.0972 16.3393 16.3393 16.3465 16.3465 16.5268 16.5268 16.6082 16.6082 16.6811 16.6811 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 1.0000 1.0000 1.0000 1.0000 0.9847 0.9847 0.2290 0.2290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2947 ( 8072 PWs) bands (ev): -49.3593 -49.3593 -49.3453 -49.3453 -49.3446 -49.3446 -49.3346 -49.3346 -49.3331 -49.3331 -49.3329 -49.3329 -49.1682 -49.1682 -49.1669 -49.1669 -49.0242 -49.0242 -49.0241 -49.0241 -23.7659 -23.7659 -23.7639 -23.7639 -23.7607 -23.7607 -23.7444 -23.7444 -23.7353 -23.7353 -23.7056 -23.7056 -23.6932 -23.6932 -23.6925 -23.6925 -23.5106 -23.5106 -23.4849 -23.4849 -22.9918 -22.9918 -22.9746 -22.9746 -22.9527 -22.9527 -22.9423 -22.9423 -22.9387 -22.9387 -22.9316 -22.9316 -22.9268 -22.9268 -22.9001 -22.9001 -22.8954 -22.8954 -22.8851 -22.8851 -22.8799 -22.8799 -22.8596 -22.8596 -22.8473 -22.8473 -22.8288 -22.8288 -22.7633 -22.7633 -22.7551 -22.7551 -22.6695 -22.6695 -22.6662 -22.6662 -22.3280 -22.3280 -22.3278 -22.3278 4.1323 4.1323 5.5863 5.5863 5.8831 5.8831 7.1084 7.1084 7.1735 7.1735 7.3515 7.3515 9.3611 9.3611 9.7705 9.7705 9.8065 9.8065 10.2471 10.2471 11.0099 11.0099 11.0316 11.0316 11.2778 11.2778 11.5240 11.5240 11.5893 11.5893 11.7838 11.7838 11.9439 11.9439 12.3020 12.3020 12.3339 12.3339 12.5919 12.5919 12.6081 12.6081 12.6806 12.6806 12.8026 12.8026 12.9514 12.9514 13.0318 13.0318 13.2765 13.2765 13.3034 13.3034 13.3701 13.3701 13.4805 13.4805 13.5056 13.5056 13.6045 13.6045 13.8293 13.8293 14.1739 14.1739 14.4251 14.4251 14.5539 14.5539 14.6910 14.6910 14.7877 14.7877 14.8046 14.8046 15.0102 15.0102 15.1607 15.1607 15.4642 15.4642 15.5989 15.5989 15.6289 15.6289 15.7043 15.7043 15.8017 15.8017 15.9351 15.9351 16.0093 16.0093 16.1865 16.1865 16.2258 16.2258 16.2681 16.2681 16.5769 16.5769 16.6870 16.6870 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 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.7068 0.7068 0.4115 0.4115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5894 ( 8100 PWs) bands (ev): -49.3516 -49.3516 -49.3421 -49.3421 -49.3414 -49.3414 -49.3410 -49.3410 -49.3367 -49.3367 -49.3366 -49.3366 -49.1242 -49.1242 -49.1235 -49.1235 -49.0691 -49.0691 -49.0689 -49.0689 -23.7602 -23.7602 -23.7558 -23.7558 -23.7519 -23.7519 -23.7437 -23.7437 -23.7414 -23.7414 -23.7199 -23.7199 -23.5872 -23.5872 -23.5777 -23.5777 -23.5234 -23.5234 -23.5054 -23.5054 -22.9806 -22.9806 -22.9720 -22.9720 -22.9505 -22.9505 -22.9453 -22.9453 -22.9374 -22.9374 -22.9328 -22.9328 -22.9013 -22.9013 -22.8765 -22.8765 -22.8741 -22.8741 -22.8652 -22.8652 -22.8606 -22.8606 -22.8532 -22.8532 -22.7810 -22.7810 -22.7742 -22.7742 -22.7393 -22.7393 -22.7306 -22.7306 -22.7027 -22.7027 -22.6961 -22.6961 -22.5579 -22.5579 -22.5563 -22.5563 4.8461 4.8461 5.9237 5.9237 6.1299 6.1299 6.3630 6.3630 6.8493 6.8493 6.9010 6.9010 9.4421 9.4421 9.6102 9.6102 9.9082 9.9082 10.0775 10.0775 10.8018 10.8018 11.1941 11.1941 11.3224 11.3224 11.5457 11.5457 11.8026 11.8026 11.8235 11.8235 12.0312 12.0312 12.0755 12.0755 12.4595 12.4595 12.7209 12.7209 12.8258 12.8258 12.8867 12.8867 12.9356 12.9356 12.9789 12.9789 13.1493 13.1493 13.2464 13.2464 13.3652 13.3652 13.3974 13.3974 13.4031 13.4031 13.5663 13.5663 14.2166 14.2166 14.2418 14.2418 14.3854 14.3854 14.4137 14.4137 14.5300 14.5300 14.6343 14.6343 14.6687 14.6687 14.7655 14.7655 15.0251 15.0251 15.1715 15.1715 15.4137 15.4137 15.4397 15.4397 15.4766 15.4766 15.5734 15.5734 15.5864 15.5864 15.6606 15.6606 15.7350 15.7350 15.9523 15.9523 16.0003 16.0003 16.1441 16.1441 16.2794 16.2794 16.3908 16.3908 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9248 0.9248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8116 PWs) bands (ev): -49.3612 -49.3612 -49.3479 -49.3479 -49.3460 -49.3460 -49.3322 -49.3322 -49.3317 -49.3317 -49.3315 -49.3315 -49.1845 -49.1845 -49.1837 -49.1837 -49.0069 -49.0069 -49.0069 -49.0069 -23.7779 -23.7779 -23.7744 -23.7744 -23.7665 -23.7665 -23.7494 -23.7494 -23.7461 -23.7461 -23.7407 -23.7407 -23.7285 -23.7285 -23.6906 -23.6906 -23.5037 -23.5037 -23.4908 -23.4908 -23.0013 -23.0013 -22.9787 -22.9787 -22.9550 -22.9550 -22.9539 -22.9539 -22.9408 -22.9408 -22.9333 -22.9333 -22.9240 -22.9240 -22.9174 -22.9174 -22.9074 -22.9074 -22.9013 -22.9013 -22.8745 -22.8745 -22.8507 -22.8507 -22.8455 -22.8455 -22.8316 -22.8316 -22.7753 -22.7753 -22.7654 -22.7654 -22.6560 -22.6560 -22.6559 -22.6559 -22.2324 -22.2324 -22.2324 -22.2324 4.3299 4.3299 4.7629 4.7629 5.6225 5.6225 6.9681 6.9681 7.4615 7.4615 8.1503 8.1503 9.4829 9.4829 9.9452 9.9452 10.3711 10.3711 10.4863 10.4863 10.6507 10.6507 10.9400 10.9400 11.1237 11.1237 11.1469 11.1469 11.5991 11.5991 11.7773 11.7773 11.8229 11.8229 12.1085 12.1085 12.2946 12.2946 12.5024 12.5024 12.7350 12.7350 12.8445 12.8445 12.8717 12.8717 12.9067 12.9067 12.9273 12.9273 12.9862 12.9862 13.3133 13.3133 13.3388 13.3388 13.3724 13.3724 13.5120 13.5120 13.5145 13.5145 13.7685 13.7685 13.8999 13.8999 14.3046 14.3046 14.6327 14.6327 14.7342 14.7342 14.8392 14.8392 14.9165 14.9165 15.1354 15.1354 15.2365 15.2365 15.3620 15.3620 15.5551 15.5551 15.6251 15.6251 15.6759 15.6759 15.9092 15.9092 15.9218 15.9218 16.1963 16.1963 16.3562 16.3562 16.4307 16.4307 16.5167 16.5167 16.5540 16.5540 16.7238 16.7238 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 1.0000 1.0000 1.0000 1.0000 0.9919 0.9919 0.0518 0.0518 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2947 ( 8102 PWs) bands (ev): -49.3583 -49.3583 -49.3462 -49.3462 -49.3447 -49.3447 -49.3345 -49.3345 -49.3334 -49.3334 -49.3329 -49.3329 -49.1678 -49.1678 -49.1672 -49.1672 -49.0242 -49.0242 -49.0241 -49.0241 -23.7683 -23.7683 -23.7647 -23.7647 -23.7613 -23.7613 -23.7445 -23.7445 -23.7338 -23.7338 -23.7023 -23.7023 -23.6940 -23.6940 -23.6914 -23.6914 -23.5040 -23.5040 -23.4925 -23.4925 -22.9978 -22.9978 -22.9745 -22.9745 -22.9482 -22.9482 -22.9429 -22.9429 -22.9380 -22.9380 -22.9326 -22.9326 -22.9285 -22.9285 -22.9018 -22.9018 -22.8954 -22.8954 -22.8842 -22.8842 -22.8757 -22.8757 -22.8512 -22.8512 -22.8411 -22.8411 -22.8384 -22.8384 -22.7671 -22.7671 -22.7553 -22.7553 -22.6697 -22.6697 -22.6665 -22.6665 -22.3280 -22.3280 -22.3278 -22.3278 4.5678 4.5678 4.9835 4.9835 5.7937 5.7937 7.0073 7.0073 7.2364 7.2364 7.4743 7.4743 9.3275 9.3275 9.7331 9.7331 10.1931 10.1931 10.3117 10.3117 10.7834 10.7834 11.0826 11.0826 11.2206 11.2206 11.6767 11.6767 11.7767 11.7767 11.8351 11.8351 11.9218 11.9218 12.2234 12.2234 12.2752 12.2752 12.5366 12.5366 12.5567 12.5567 12.5769 12.5769 12.9408 12.9408 13.0063 13.0063 13.0342 13.0342 13.3425 13.3425 13.4389 13.4389 13.5339 13.5339 13.5756 13.5756 13.5841 13.5841 13.6012 13.6012 13.7992 13.7992 14.0095 14.0095 14.1976 14.1976 14.4752 14.4752 14.6552 14.6552 14.8142 14.8142 14.9464 14.9464 15.1177 15.1177 15.1787 15.1787 15.1865 15.1865 15.3950 15.3950 15.5639 15.5639 15.6266 15.6266 15.7838 15.7838 15.9381 15.9381 15.9652 15.9652 16.1349 16.1349 16.2069 16.2069 16.2815 16.2815 16.6119 16.6119 16.6792 16.6792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2555 0.2555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5894 ( 8086 PWs) bands (ev): -49.3509 -49.3509 -49.3419 -49.3419 -49.3419 -49.3419 -49.3411 -49.3411 -49.3369 -49.3369 -49.3368 -49.3368 -49.1240 -49.1240 -49.1237 -49.1237 -49.0691 -49.0691 -49.0690 -49.0690 -23.7605 -23.7605 -23.7568 -23.7568 -23.7521 -23.7521 -23.7445 -23.7445 -23.7401 -23.7401 -23.7168 -23.7168 -23.5849 -23.5849 -23.5807 -23.5807 -23.5189 -23.5189 -23.5108 -23.5108 -22.9861 -22.9861 -22.9737 -22.9737 -22.9490 -22.9490 -22.9441 -22.9441 -22.9311 -22.9311 -22.9251 -22.9251 -22.9062 -22.9062 -22.8764 -22.8764 -22.8727 -22.8727 -22.8689 -22.8689 -22.8634 -22.8634 -22.8593 -22.8593 -22.7790 -22.7790 -22.7730 -22.7730 -22.7393 -22.7393 -22.7295 -22.7295 -22.7021 -22.7021 -22.6955 -22.6955 -22.5573 -22.5573 -22.5564 -22.5564 5.2523 5.2523 5.6021 5.6021 6.2315 6.2315 6.2915 6.2915 6.5181 6.5181 6.8187 6.8187 9.2893 9.2893 9.6552 9.6552 10.2065 10.2065 10.2708 10.2708 10.6719 10.6719 11.0611 11.0611 11.5565 11.5565 11.5788 11.5788 11.7875 11.7875 11.8317 11.8317 11.9167 11.9167 12.0252 12.0252 12.5503 12.5503 12.5851 12.5851 12.9501 12.9501 13.0446 13.0446 13.0772 13.0772 13.1146 13.1146 13.1939 13.1939 13.4632 13.4632 13.5254 13.5254 13.5287 13.5287 13.6494 13.6494 13.7689 13.7689 13.9414 13.9414 14.0149 14.0149 14.3892 14.3892 14.4336 14.4336 14.4874 14.4874 14.6533 14.6533 14.6750 14.6750 14.7167 14.7167 14.8748 14.8748 15.1414 15.1414 15.2185 15.2185 15.2290 15.2290 15.3111 15.3111 15.4506 15.4506 15.5443 15.5443 15.5768 15.5768 15.6357 15.6357 15.8231 15.8231 15.8312 15.8312 16.0896 16.0896 16.2659 16.2659 16.4038 16.4038 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9978 0.9978 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8095 PWs) bands (ev): -49.3612 -49.3612 -49.3474 -49.3474 -49.3465 -49.3465 -49.3320 -49.3320 -49.3317 -49.3317 -49.3316 -49.3316 -49.1844 -49.1844 -49.1837 -49.1837 -49.0069 -49.0069 -49.0069 -49.0069 -23.7767 -23.7767 -23.7752 -23.7752 -23.7675 -23.7675 -23.7485 -23.7485 -23.7461 -23.7461 -23.7398 -23.7398 -23.7300 -23.7300 -23.6902 -23.6902 -23.5037 -23.5037 -23.4907 -23.4907 -23.0018 -23.0018 -22.9725 -22.9725 -22.9663 -22.9663 -22.9537 -22.9537 -22.9373 -22.9373 -22.9300 -22.9300 -22.9216 -22.9216 -22.9188 -22.9188 -22.9063 -22.9063 -22.9054 -22.9054 -22.8730 -22.8730 -22.8507 -22.8507 -22.8488 -22.8488 -22.8292 -22.8292 -22.7761 -22.7761 -22.7649 -22.7649 -22.6561 -22.6561 -22.6558 -22.6558 -22.2324 -22.2324 -22.2323 -22.2323 4.2766 4.2766 4.9271 4.9271 5.4625 5.4625 6.9378 6.9378 7.6627 7.6627 8.0316 8.0316 9.7104 9.7104 9.9505 9.9505 10.0252 10.0252 10.3568 10.3568 10.7076 10.7076 10.9653 10.9653 11.1640 11.1640 11.3637 11.3637 11.4837 11.4837 11.6675 11.6675 12.0516 12.0516 12.0570 12.0570 12.2258 12.2258 12.3856 12.3856 12.6857 12.6857 12.7963 12.7963 12.8778 12.8778 13.0620 13.0620 13.0814 13.0814 13.1107 13.1107 13.1991 13.1991 13.3258 13.3258 13.4021 13.4021 13.4122 13.4122 13.5471 13.5471 13.7876 13.7876 13.8595 13.8595 14.3320 14.3320 14.6451 14.6451 14.7338 14.7338 14.8214 14.8214 14.8728 14.8728 15.1349 15.1349 15.1913 15.1913 15.4015 15.4015 15.4595 15.4595 15.6787 15.6787 15.7078 15.7078 15.9919 15.9919 16.0714 16.0714 16.1484 16.1484 16.2533 16.2533 16.4621 16.4621 16.4970 16.4970 16.5594 16.5594 16.6949 16.8226 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 1.0000 1.0000 1.0000 1.0000 0.9922 0.9922 0.1681 0.1681 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2947 ( 8091 PWs) bands (ev): -49.3583 -49.3583 -49.3458 -49.3458 -49.3450 -49.3450 -49.3345 -49.3345 -49.3333 -49.3333 -49.3330 -49.3330 -49.1678 -49.1678 -49.1672 -49.1672 -49.0242 -49.0242 -49.0241 -49.0241 -23.7677 -23.7677 -23.7655 -23.7655 -23.7612 -23.7612 -23.7433 -23.7433 -23.7353 -23.7353 -23.7019 -23.7019 -23.6941 -23.6941 -23.6913 -23.6913 -23.5040 -23.5040 -23.4925 -23.4925 -22.9981 -22.9981 -22.9728 -22.9728 -22.9519 -22.9519 -22.9450 -22.9450 -22.9363 -22.9363 -22.9309 -22.9309 -22.9268 -22.9268 -22.9016 -22.9016 -22.8923 -22.8923 -22.8898 -22.8898 -22.8738 -22.8738 -22.8520 -22.8520 -22.8431 -22.8431 -22.8359 -22.8359 -22.7673 -22.7673 -22.7552 -22.7552 -22.6697 -22.6697 -22.6665 -22.6665 -22.3280 -22.3280 -22.3278 -22.3278 4.5151 4.5151 5.1443 5.1443 5.6447 5.6447 6.9348 6.9348 7.4162 7.4162 7.4253 7.4253 9.5927 9.5927 9.6043 9.6043 10.0447 10.0447 10.1213 10.1213 10.9210 10.9210 11.0198 11.0198 11.4927 11.4927 11.5223 11.5223 11.5342 11.5342 11.9370 11.9370 12.0514 12.0514 12.2928 12.2928 12.3228 12.3228 12.3943 12.3943 12.5051 12.5051 12.7280 12.7280 12.8157 12.8157 13.0351 13.0351 13.2689 13.2689 13.2936 13.2936 13.3195 13.3195 13.5011 13.5011 13.5437 13.5437 13.6019 13.6019 13.6209 13.6209 13.8355 13.8355 13.8846 13.8846 14.2272 14.2272 14.5490 14.5490 14.6677 14.6677 14.7526 14.7526 15.0342 15.0342 15.0411 15.0411 15.1439 15.1439 15.3003 15.3003 15.4270 15.4270 15.5125 15.5125 15.5475 15.5475 15.8924 15.8924 15.9508 15.9508 15.9903 15.9903 16.1487 16.1487 16.1860 16.1860 16.1985 16.1985 16.6163 16.6163 16.6935 16.6936 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5894 ( 8081 PWs) bands (ev): -49.3509 -49.3509 -49.3419 -49.3419 -49.3417 -49.3417 -49.3413 -49.3413 -49.3368 -49.3368 -49.3368 -49.3368 -49.1240 -49.1240 -49.1237 -49.1237 -49.0691 -49.0691 -49.0690 -49.0690 -23.7605 -23.7605 -23.7569 -23.7569 -23.7516 -23.7516 -23.7449 -23.7449 -23.7402 -23.7402 -23.7167 -23.7167 -23.5850 -23.5850 -23.5807 -23.5807 -23.5189 -23.5189 -23.5108 -23.5108 -22.9862 -22.9862 -22.9736 -22.9736 -22.9494 -22.9494 -22.9436 -22.9436 -22.9319 -22.9319 -22.9245 -22.9245 -22.9056 -22.9056 -22.8766 -22.8766 -22.8729 -22.8729 -22.8691 -22.8691 -22.8631 -22.8631 -22.8597 -22.8597 -22.7791 -22.7791 -22.7728 -22.7728 -22.7393 -22.7393 -22.7295 -22.7295 -22.7021 -22.7021 -22.6956 -22.6956 -22.5572 -22.5572 -22.5564 -22.5564 5.1990 5.1990 5.7600 5.7600 6.1155 6.1155 6.2492 6.2492 6.6421 6.6421 6.7178 6.7178 9.4735 9.4735 9.7499 9.7499 10.0851 10.0851 10.1450 10.1450 10.5647 10.5647 10.9506 10.9506 11.4658 11.4658 11.6835 11.6835 11.8989 11.8989 11.9214 11.9214 12.0519 12.0519 12.0902 12.0902 12.4117 12.4117 12.6104 12.6104 12.9442 12.9442 13.0198 13.0198 13.0316 13.0316 13.1383 13.1383 13.2405 13.2405 13.4024 13.4024 13.4829 13.4829 13.5922 13.5922 13.6000 13.6000 13.7528 13.7528 13.9124 13.9124 14.0637 14.0637 14.2858 14.2858 14.2987 14.2987 14.5212 14.5212 14.6203 14.6203 14.7368 14.7368 14.8840 14.8840 14.9494 14.9494 15.1380 15.1380 15.2878 15.2878 15.2974 15.2974 15.3726 15.3726 15.4655 15.4655 15.4994 15.4994 15.5640 15.5640 15.6004 15.6004 15.6866 15.6866 15.9000 15.9000 15.9290 15.9290 16.3528 16.3528 16.3755 16.3755 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9902 0.9902 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.4330 0.2947 ( 8091 PWs) bands (ev): -49.3583 -49.3583 -49.3458 -49.3458 -49.3450 -49.3450 -49.3345 -49.3345 -49.3333 -49.3333 -49.3330 -49.3330 -49.1678 -49.1678 -49.1672 -49.1672 -49.0242 -49.0242 -49.0241 -49.0241 -23.7677 -23.7677 -23.7655 -23.7655 -23.7612 -23.7612 -23.7433 -23.7433 -23.7353 -23.7353 -23.7019 -23.7019 -23.6941 -23.6941 -23.6913 -23.6913 -23.5040 -23.5040 -23.4925 -23.4925 -22.9981 -22.9981 -22.9728 -22.9728 -22.9519 -22.9519 -22.9450 -22.9450 -22.9363 -22.9363 -22.9309 -22.9309 -22.9268 -22.9268 -22.9016 -22.9016 -22.8923 -22.8923 -22.8898 -22.8898 -22.8738 -22.8738 -22.8520 -22.8520 -22.8431 -22.8431 -22.8359 -22.8359 -22.7673 -22.7673 -22.7552 -22.7552 -22.6697 -22.6697 -22.6665 -22.6665 -22.3280 -22.3280 -22.3278 -22.3278 4.5151 4.5151 5.1443 5.1443 5.6447 5.6447 6.9348 6.9348 7.4162 7.4162 7.4253 7.4253 9.5927 9.5927 9.6043 9.6043 10.0447 10.0447 10.1213 10.1213 10.9210 10.9210 11.0198 11.0198 11.4927 11.4927 11.5223 11.5223 11.5342 11.5342 11.9370 11.9370 12.0514 12.0514 12.2928 12.2928 12.3228 12.3228 12.3943 12.3943 12.5051 12.5051 12.7280 12.7280 12.8157 12.8157 13.0351 13.0351 13.2689 13.2689 13.2936 13.2936 13.3195 13.3195 13.5011 13.5011 13.5437 13.5437 13.6019 13.6019 13.6210 13.6210 13.8355 13.8355 13.8846 13.8846 14.2272 14.2272 14.5490 14.5490 14.6677 14.6677 14.7526 14.7526 15.0342 15.0342 15.0411 15.0411 15.1439 15.1439 15.3003 15.3003 15.4269 15.4269 15.5125 15.5125 15.5475 15.5475 15.8924 15.8924 15.9508 15.9508 15.9903 15.9903 16.1487 16.1487 16.1860 16.1860 16.1985 16.1985 16.6163 16.6163 16.6935 16.6935 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 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9695 0.9695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.4330 0.5894 ( 8081 PWs) bands (ev): -49.3509 -49.3509 -49.3419 -49.3419 -49.3417 -49.3417 -49.3413 -49.3413 -49.3368 -49.3368 -49.3368 -49.3368 -49.1240 -49.1240 -49.1237 -49.1237 -49.0691 -49.0691 -49.0690 -49.0690 -23.7605 -23.7605 -23.7569 -23.7569 -23.7516 -23.7516 -23.7449 -23.7449 -23.7402 -23.7402 -23.7167 -23.7167 -23.5850 -23.5850 -23.5807 -23.5807 -23.5189 -23.5189 -23.5108 -23.5108 -22.9862 -22.9862 -22.9736 -22.9736 -22.9494 -22.9494 -22.9436 -22.9436 -22.9319 -22.9319 -22.9245 -22.9245 -22.9056 -22.9056 -22.8766 -22.8766 -22.8729 -22.8729 -22.8691 -22.8691 -22.8631 -22.8631 -22.8597 -22.8597 -22.7791 -22.7791 -22.7728 -22.7728 -22.7393 -22.7393 -22.7295 -22.7295 -22.7021 -22.7021 -22.6956 -22.6956 -22.5572 -22.5572 -22.5564 -22.5564 5.1990 5.1990 5.7600 5.7600 6.1155 6.1155 6.2492 6.2492 6.6421 6.6421 6.7178 6.7178 9.4735 9.4735 9.7499 9.7499 10.0851 10.0851 10.1450 10.1450 10.5647 10.5647 10.9506 10.9506 11.4658 11.4658 11.6835 11.6835 11.8989 11.8989 11.9214 11.9214 12.0519 12.0519 12.0902 12.0902 12.4117 12.4117 12.6104 12.6104 12.9442 12.9442 13.0198 13.0198 13.0316 13.0316 13.1383 13.1383 13.2405 13.2405 13.4024 13.4024 13.4829 13.4829 13.5922 13.5922 13.6000 13.6000 13.7528 13.7528 13.9124 13.9124 14.0637 14.0637 14.2858 14.2858 14.2987 14.2987 14.5212 14.5212 14.6203 14.6203 14.7368 14.7368 14.8840 14.8840 14.9494 14.9494 15.1380 15.1380 15.2878 15.2878 15.2974 15.2974 15.3726 15.3726 15.4655 15.4655 15.4994 15.4994 15.5639 15.5639 15.6004 15.6004 15.6866 15.6866 15.9000 15.9000 15.9290 15.9290 16.3527 16.3527 16.3755 16.3755 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9902 0.9902 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.7997 ev ! total energy = -1524.50848894 Ry Harris-Foulkes estimate = -1524.50848894 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -584.46128674 Ry hartree contribution = 362.15556957 Ry xc contribution = -241.29191384 Ry ewald contribution = -1060.91004726 Ry smearing contrib. (-TS) = -0.00081066 Ry convergence has been achieved in 15 iterations Writing output data file V5Si3.save init_run : 5.85s CPU 6.12s WALL ( 1 calls) electrons : 252.90s CPU 257.73s WALL ( 1 calls) Called by init_run: wfcinit : 4.95s CPU 5.09s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 220.38s CPU 222.07s WALL ( 15 calls) sum_band : 27.58s CPU 29.15s WALL ( 15 calls) v_of_rho : 0.39s CPU 0.42s WALL ( 16 calls) v_h : 0.04s CPU 0.04s WALL ( 16 calls) v_xc : 0.35s CPU 0.38s WALL ( 16 calls) newd : 4.17s CPU 5.73s WALL ( 16 calls) mix_rho : 0.22s CPU 0.24s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.18s WALL ( 434 calls) cegterg : 214.81s CPU 216.42s WALL ( 210 calls) Called by sum_band: sum_band:bec : 4.31s CPU 4.35s WALL ( 210 calls) addusdens : 2.04s CPU 3.29s WALL ( 15 calls) Called by *egterg: h_psi : 106.57s CPU 108.03s WALL ( 1352 calls) s_psi : 19.78s CPU 19.75s WALL ( 1352 calls) g_psi : 0.08s CPU 0.10s WALL ( 1128 calls) cdiaghg : 73.72s CPU 74.01s WALL ( 1338 calls) cegterg:over : 7.38s CPU 7.38s WALL ( 1128 calls) cegterg:upda : 5.07s CPU 5.10s WALL ( 1128 calls) cegterg:last : 2.03s CPU 2.00s WALL ( 224 calls) cdiaghg:chol : 3.84s CPU 3.84s WALL ( 1338 calls) cdiaghg:inve : 3.04s CPU 3.06s WALL ( 1338 calls) cdiaghg:para : 5.84s CPU 6.07s WALL ( 2676 calls) Called by h_psi: h_psi:vloc : 80.23s CPU 81.54s WALL ( 1352 calls) h_psi:vnl : 26.20s CPU 26.30s WALL ( 1352 calls) add_vuspsi : 14.20s CPU 14.20s WALL ( 1352 calls) General routines calbec : 16.16s CPU 16.27s WALL ( 1562 calls) fft : 1.13s CPU 1.23s WALL ( 480 calls) ffts : 0.04s CPU 0.05s WALL ( 124 calls) fftw : 85.07s CPU 86.38s WALL ( 514412 calls) interpolate : 0.27s CPU 0.30s WALL ( 124 calls) Parallel routines fft_scatter : 55.45s CPU 56.37s WALL ( 515016 calls) PWSCF : 4m25.30s CPU 4m32.73s WALL This run was terminated on: 9:51:58 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=