Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 11 8 2 1823 1104 166 Max 12 9 3 1861 1144 209 Sum 805 583 163 132695 81087 12973 bravais-lattice index = 14 lattice parameter (alat) = 6.5762 a.u. unit-cell volume = 1801.2476 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 6.576246 celldm(2)= 1.000000 celldm(3)= 7.313218 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 7.313218 ) 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 0.136739 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Se 6.00 78.96000 Se( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 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 inv. 180 deg rotation - cart. axis [0,0,1] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 -6 -5 -2 5 6 180 deg rotation - cart. axis [0,1,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 11 -12 -11 12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0455796), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0455796), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0455796), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0455796), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0455796), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0455796), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0455796), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0455796), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0455796), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0455796), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 132695 G-vectors FFT dimensions: ( 36, 36, 256) Smooth grid: 81087 G-vectors FFT dimensions: ( 30, 30, 216) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 268, 120) NL pseudopotentials 0.51 Mb ( 134, 248) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1843) G-vector shells 0.01 Mb ( 753) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.96 Mb ( 268, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.91 Mb ( 248, 2, 120) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 99.99410, renormalised to 100.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 11.1 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 26.3 secs total energy = -638.61086309 Ry Harris-Foulkes estimate = -639.64627739 Ry estimated scf accuracy < 1.26096655 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 5.7 total cpu time spent up to now is 51.5 secs total energy = -630.71748295 Ry Harris-Foulkes estimate = -651.27714726 Ry estimated scf accuracy < 281.52091506 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 8.5 total cpu time spent up to now is 81.2 secs total energy = -638.67092600 Ry Harris-Foulkes estimate = -640.20837052 Ry estimated scf accuracy < 15.56005933 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 6.5 total cpu time spent up to now is 104.2 secs total energy = -638.58694186 Ry Harris-Foulkes estimate = -640.16722541 Ry estimated scf accuracy < 37.80916238 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 6.4 total cpu time spent up to now is 123.6 secs total energy = -639.49644206 Ry Harris-Foulkes estimate = -639.56705486 Ry estimated scf accuracy < 1.08343699 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 1.4 total cpu time spent up to now is 136.1 secs total energy = -639.50798952 Ry Harris-Foulkes estimate = -639.54083197 Ry estimated scf accuracy < 0.35677120 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-04, avg # of iterations = 2.9 total cpu time spent up to now is 148.9 secs total energy = -639.51448932 Ry Harris-Foulkes estimate = -639.52899291 Ry estimated scf accuracy < 0.29643129 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 2.7 total cpu time spent up to now is 162.8 secs total energy = -639.52686451 Ry Harris-Foulkes estimate = -639.53070021 Ry estimated scf accuracy < 0.85593072 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 175.2 secs total energy = -639.51811015 Ry Harris-Foulkes estimate = -639.52750770 Ry estimated scf accuracy < 0.55364605 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 187.2 secs total energy = -639.52258980 Ry Harris-Foulkes estimate = -639.52400131 Ry estimated scf accuracy < 0.09084215 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-05, avg # of iterations = 3.0 total cpu time spent up to now is 200.9 secs total energy = -639.52347372 Ry Harris-Foulkes estimate = -639.52356720 Ry estimated scf accuracy < 0.01140220 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 6.5 total cpu time spent up to now is 217.8 secs total energy = -639.52352741 Ry Harris-Foulkes estimate = -639.52354472 Ry estimated scf accuracy < 0.00114540 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 6.2 total cpu time spent up to now is 235.0 secs total energy = -639.52353741 Ry Harris-Foulkes estimate = -639.52353981 Ry estimated scf accuracy < 0.00021336 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-07, avg # of iterations = 1.9 total cpu time spent up to now is 247.8 secs total energy = -639.52353439 Ry Harris-Foulkes estimate = -639.52354173 Ry estimated scf accuracy < 0.00042711 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-07, avg # of iterations = 1.0 total cpu time spent up to now is 261.1 secs total energy = -639.52353898 Ry Harris-Foulkes estimate = -639.52353949 Ry estimated scf accuracy < 0.00001470 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 2.8 total cpu time spent up to now is 274.7 secs total energy = -639.52353957 Ry Harris-Foulkes estimate = -639.52353962 Ry estimated scf accuracy < 0.00000044 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-10, avg # of iterations = 3.6 total cpu time spent up to now is 291.7 secs total energy = -639.52353963 Ry Harris-Foulkes estimate = -639.52353968 Ry estimated scf accuracy < 0.00000036 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-10, avg # of iterations = 2.4 total cpu time spent up to now is 305.4 secs total energy = -639.52353965 Ry Harris-Foulkes estimate = -639.52353966 Ry estimated scf accuracy < 0.00000016 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 1.4 total cpu time spent up to now is 317.9 secs total energy = -639.52353966 Ry Harris-Foulkes estimate = -639.52353966 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-11, avg # of iterations = 2.6 total cpu time spent up to now is 333.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10193 PWs) bands (ev): -46.3729 -46.3729 -46.3726 -46.3726 -45.6694 -45.6694 -45.6155 -45.6155 -23.8898 -23.8898 -23.8898 -23.8898 -23.1953 -23.1953 -23.1414 -23.1414 -21.8031 -21.8031 -21.8030 -21.8030 -21.7629 -21.7629 -21.7629 -21.7629 -21.1327 -21.1327 -21.0796 -21.0796 -21.0450 -21.0450 -20.9902 -20.9902 -5.1272 -5.1272 -5.1090 -5.1090 -4.6829 -4.6829 -4.6021 -4.6021 -4.1034 -4.1034 -4.0169 -4.0169 -3.4401 -3.4401 -3.3746 -3.3746 3.3644 3.3644 3.6555 3.6555 3.9957 3.9957 4.4924 4.4924 5.8719 5.8719 5.8721 5.8721 5.9691 5.9691 5.9691 5.9691 6.4504 6.4504 6.8868 6.8868 6.9438 6.9438 6.9726 6.9726 7.0273 7.0273 7.2037 7.2037 7.8948 7.8948 7.9045 7.9045 7.9559 7.9559 8.1151 8.1151 8.1665 8.1665 8.8217 8.8217 9.0467 9.0467 9.0958 9.0958 9.1057 9.1057 9.1219 9.1219 9.1219 9.1219 9.1298 9.1298 9.3788 9.3788 9.3801 9.3801 9.3825 9.3825 9.9362 9.9362 10.3270 10.3270 10.4172 10.4172 12.0376 12.0376 12.0945 12.0945 12.2364 12.2364 12.2937 12.2937 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 0.9999 0.9999 0.9999 0.9999 0.9996 0.9996 0.9996 0.9996 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0456 ( 10144 PWs) bands (ev): -46.3726 -46.3726 -46.3726 -46.3726 -45.6693 -45.6693 -45.6154 -45.6154 -23.8898 -23.8898 -23.8898 -23.8898 -23.1952 -23.1952 -23.1414 -23.1414 -21.8031 -21.8031 -21.8030 -21.8030 -21.7629 -21.7629 -21.7629 -21.7629 -21.1327 -21.1327 -21.0796 -21.0796 -21.0450 -21.0450 -20.9902 -20.9902 -5.1229 -5.1229 -5.1137 -5.1137 -4.6724 -4.6724 -4.6145 -4.6145 -4.0812 -4.0812 -4.0381 -4.0381 -3.4335 -3.4335 -3.3797 -3.3797 3.4123 3.4123 3.5430 3.5430 4.1522 4.1522 4.3859 4.3859 5.8720 5.8720 5.8720 5.8720 5.9691 5.9691 5.9691 5.9691 6.5930 6.5930 6.8627 6.8627 6.9323 6.9323 6.9726 6.9726 6.9940 6.9940 7.0273 7.0273 7.9043 7.9043 7.9556 7.9556 8.1151 8.1151 8.1665 8.1665 8.1700 8.1700 8.5949 8.5949 9.0486 9.0486 9.0624 9.0624 9.1058 9.1058 9.1071 9.1071 9.1219 9.1219 9.1219 9.1219 9.3787 9.3787 9.3802 9.3803 9.5930 9.5930 9.8344 9.8344 10.3568 10.3568 10.4023 10.4023 12.0377 12.0377 12.0944 12.0944 12.2364 12.2365 12.2935 12.2936 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 0.9999 0.9999 0.9999 0.9999 0.9996 0.9996 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1443-0.0000 ( 10139 PWs) bands (ev): -46.3695 -46.3695 -46.3694 -46.3694 -45.6662 -45.6662 -45.6122 -45.6122 -23.9005 -23.9005 -23.9005 -23.9005 -23.2056 -23.2056 -23.1518 -23.1518 -21.8095 -21.8095 -21.8095 -21.8095 -21.7841 -21.7841 -21.7841 -21.7841 -21.1369 -21.1369 -21.0838 -21.0838 -21.0692 -21.0692 -21.0145 -21.0145 -4.9373 -4.9373 -4.9194 -4.9194 -4.5139 -4.5139 -4.4298 -4.4298 -4.0533 -4.0533 -3.9697 -3.9697 -3.3763 -3.3763 -3.3160 -3.3160 3.6116 3.6116 3.9002 3.9002 4.1588 4.1588 4.7060 4.7060 5.2449 5.2449 5.4227 5.4227 6.0152 6.0152 6.0167 6.0167 6.4171 6.4171 6.4704 6.4704 6.7546 6.7546 7.0917 7.0917 7.1489 7.1489 7.2199 7.2199 7.4054 7.4054 7.4907 7.4907 7.6562 7.6562 7.7167 7.7167 7.7376 7.7376 7.8185 7.8185 8.2312 8.2312 8.2462 8.2462 8.3707 8.3707 8.9655 8.9655 9.1814 9.1814 9.3055 9.3055 9.7246 9.7246 9.9536 9.9536 10.0956 10.0956 10.0987 10.0987 10.4291 10.4291 10.4488 10.4488 11.9557 11.9557 12.0057 12.0057 12.1544 12.1544 12.2317 12.2317 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 0.9700 0.9700 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1443 0.0456 ( 10142 PWs) bands (ev): -46.3695 -46.3695 -46.3694 -46.3694 -45.6662 -45.6662 -45.6122 -45.6122 -23.9005 -23.9005 -23.9005 -23.9005 -23.2056 -23.2056 -23.1518 -23.1518 -21.8095 -21.8095 -21.8095 -21.8095 -21.7841 -21.7841 -21.7841 -21.7841 -21.1369 -21.1369 -21.0838 -21.0838 -21.0692 -21.0692 -21.0145 -21.0145 -4.9332 -4.9331 -4.9241 -4.9241 -4.5025 -4.5025 -4.4441 -4.4441 -4.0310 -4.0309 -3.9895 -3.9894 -3.3719 -3.3719 -3.3194 -3.3194 3.6562 3.6568 3.7818 3.7828 4.3244 4.3263 4.5740 4.5758 5.3105 5.3117 5.3934 5.3941 6.0156 6.0157 6.0164 6.0164 6.4174 6.4174 6.4702 6.4709 6.8324 6.8346 7.0171 7.0193 7.1245 7.1252 7.1753 7.1755 7.4413 7.4553 7.4804 7.4876 7.6480 7.6546 7.6981 7.7043 7.7593 7.7724 7.8180 7.8241 8.2329 8.2333 8.2385 8.2396 8.4993 8.5034 8.7746 8.7768 9.2518 9.2531 9.2950 9.2957 9.7910 9.7939 9.9047 9.9083 10.0960 10.0968 10.0978 10.0985 10.4313 10.4350 10.4410 10.4452 11.9555 11.9558 12.0037 12.0045 12.1630 12.1641 12.2275 12.2277 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 0.1554 0.1431 0.0076 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10061 PWs) bands (ev): -46.3617 -46.3617 -46.3617 -46.3617 -45.6584 -45.6584 -45.6044 -45.6044 -23.9274 -23.9274 -23.9274 -23.9274 -23.2317 -23.2317 -23.1778 -23.1778 -21.8657 -21.8657 -21.8656 -21.8656 -21.7922 -21.7922 -21.7922 -21.7922 -21.1689 -21.1689 -21.1151 -21.1151 -21.1037 -21.1037 -21.0496 -21.0496 -4.4460 -4.4460 -4.4309 -4.4309 -4.0930 -4.0930 -3.9885 -3.9885 -3.9174 -3.9174 -3.8193 -3.8193 -3.2132 -3.2132 -3.1605 -3.1605 4.1414 4.1414 4.3563 4.3563 4.3929 4.3929 4.7386 4.7386 4.9604 4.9604 5.1413 5.1413 5.4995 5.4995 5.5441 5.5441 5.6239 5.6239 5.7314 5.7314 6.0970 6.0970 6.1004 6.1004 6.1949 6.1949 6.3043 6.3043 7.1189 7.1189 7.1702 7.1702 7.4239 7.4239 7.5359 7.5359 7.5618 7.5618 7.5913 7.5913 7.7454 7.7454 7.7910 7.7910 8.1739 8.1739 8.4818 8.4818 8.7445 8.7445 8.9131 8.9131 9.1947 9.1947 9.2159 9.2159 10.5616 10.5616 10.5889 10.5889 10.6520 10.6520 10.7718 10.7718 11.7451 11.7451 11.8670 11.8670 11.9240 11.9240 12.0364 12.0364 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 0.9245 0.9245 0.7191 0.7191 0.0000 0.0000 0.0000 0.0000 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 0.0456 ( 10094 PWs) bands (ev): -46.3618 -46.3618 -46.3618 -46.3618 -45.6585 -45.6585 -45.6045 -45.6045 -23.9274 -23.9274 -23.9274 -23.9274 -23.2317 -23.2317 -23.1778 -23.1778 -21.8657 -21.8657 -21.8656 -21.8656 -21.7922 -21.7922 -21.7922 -21.7922 -21.1689 -21.1689 -21.1151 -21.1151 -21.1037 -21.1037 -21.0496 -21.0496 -4.4426 -4.4425 -4.4349 -4.4348 -4.0787 -4.0783 -4.0224 -4.0217 -3.8821 -3.8813 -3.8361 -3.8355 -3.2123 -3.2123 -3.1612 -3.1612 4.1677 4.1698 4.2506 4.2547 4.5165 4.5228 4.6576 4.6629 5.0203 5.0228 5.1067 5.1083 5.4844 5.4858 5.5562 5.5591 5.6414 5.6452 5.7042 5.7073 6.0977 6.0979 6.0993 6.0995 6.2229 6.2310 6.2779 6.2853 7.1192 7.1193 7.1700 7.1701 7.4326 7.4358 7.5184 7.5233 7.5492 7.5582 7.5935 7.6031 7.7463 7.7490 7.7741 7.7759 8.2450 8.2516 8.3954 8.4014 8.7978 8.8001 8.8826 8.8843 9.1991 9.2000 9.2123 9.2130 10.5732 10.5739 10.5857 10.5860 10.6727 10.6752 10.7331 10.7365 11.7981 11.8059 11.8660 11.8718 11.9194 11.9210 11.9283 11.9497 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 0.8980 0.8923 0.7696 0.7611 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 10120 PWs) bands (ev): -46.3545 -46.3545 -46.3544 -46.3544 -45.6510 -45.6510 -45.5971 -45.5971 -23.9557 -23.9557 -23.9557 -23.9557 -23.2593 -23.2593 -23.2054 -23.2054 -21.9292 -21.9292 -21.9292 -21.9292 -21.7896 -21.7896 -21.7896 -21.7896 -21.2257 -21.2257 -21.1714 -21.1714 -21.1099 -21.1099 -21.0563 -21.0563 -3.9986 -3.9986 -3.9938 -3.9938 -3.6642 -3.6642 -3.6326 -3.6326 -3.5113 -3.5113 -3.4537 -3.4537 -3.0344 -3.0344 -2.9830 -2.9830 3.7654 3.7654 3.7876 3.7876 4.2066 4.2066 4.2723 4.2723 4.5244 4.5244 4.6593 4.6593 5.0902 5.0902 5.2989 5.2989 5.4246 5.4246 5.5623 5.5623 5.6862 5.6862 5.7292 5.7292 5.9437 5.9437 5.9445 5.9445 6.6652 6.6652 6.7144 6.7144 6.7947 6.7947 6.9789 6.9789 7.7296 7.7296 7.7707 7.7707 7.7932 7.7932 7.9453 7.9453 8.0555 8.0555 8.2156 8.2156 8.3716 8.3716 8.5592 8.5592 8.8846 8.8846 8.9033 8.9033 10.7545 10.7545 10.7549 10.7549 11.1144 11.1144 11.1763 11.1763 11.6896 11.6896 11.7446 11.7446 11.9888 11.9888 12.1569 12.1569 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 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.0456 ( 10122 PWs) bands (ev): -46.3544 -46.3544 -46.3544 -46.3544 -45.6510 -45.6510 -45.5971 -45.5971 -23.9557 -23.9557 -23.9557 -23.9557 -23.2593 -23.2593 -23.2054 -23.2054 -21.9292 -21.9292 -21.9292 -21.9292 -21.7896 -21.7896 -21.7896 -21.7896 -21.2257 -21.2257 -21.1714 -21.1714 -21.1099 -21.1099 -21.0563 -21.0563 -3.9975 -3.9974 -3.9951 -3.9950 -3.6578 -3.6572 -3.6418 -3.6410 -3.5064 -3.5061 -3.4568 -3.4566 -3.0342 -3.0342 -2.9831 -2.9831 3.7704 3.7707 3.7819 3.7823 4.2171 4.2182 4.2547 4.2559 4.5539 4.5577 4.6247 4.6299 5.1202 5.1489 5.2123 5.2603 5.4331 5.4908 5.5298 5.5658 5.6825 5.7002 5.7172 5.7337 5.9438 5.9440 5.9446 5.9447 6.6655 6.6656 6.7147 6.7158 6.8250 6.8298 6.9318 6.9384 7.7364 7.7430 7.7570 7.7630 7.8361 7.8477 7.9153 7.9234 8.0703 8.0784 8.1467 8.1523 8.4251 8.4267 8.5386 8.5398 8.8897 8.8899 8.8990 8.8992 10.7546 10.7546 10.7548 10.7548 11.1282 11.1296 11.1590 11.1605 11.6901 11.6901 11.7442 11.7442 12.0203 12.0237 12.1126 12.1165 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 0.0000 0.0000 0.0000 0.0000 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 ( 10124 PWs) bands (ev): -46.3513 -46.3513 -46.3513 -46.3513 -45.6479 -45.6479 -45.5940 -45.5940 -23.9678 -23.9678 -23.9678 -23.9678 -23.2712 -23.2712 -23.2172 -23.2172 -21.9550 -21.9550 -21.9550 -21.9550 -21.7881 -21.7881 -21.7881 -21.7881 -21.2507 -21.2507 -21.1963 -21.1963 -21.1100 -21.1100 -21.0566 -21.0566 -3.9007 -3.9007 -3.8999 -3.8999 -3.3929 -3.3929 -3.3778 -3.3778 -3.2906 -3.2906 -3.2372 -3.2372 -2.9554 -2.9554 -2.9042 -2.9042 3.2112 3.2112 3.2230 3.2230 3.9496 3.9496 4.0000 4.0000 4.6452 4.6452 4.7292 4.7292 4.8602 4.8602 5.1014 5.1014 5.2843 5.2843 5.4933 5.4933 5.5729 5.5729 5.6097 5.6097 5.8346 5.8346 5.8372 5.8372 6.5005 6.5005 6.5514 6.5514 6.7328 6.7328 6.9341 6.9341 7.7006 7.7006 7.8242 7.8242 7.8592 7.8592 7.9788 7.9788 8.1745 8.1745 8.2324 8.2324 8.2949 8.2949 8.4267 8.4267 9.0221 9.0221 9.0368 9.0368 10.8264 10.8264 10.8265 10.8265 11.4942 11.4942 11.4951 11.4951 11.6911 11.6911 11.7461 11.7461 12.1028 12.1028 12.1417 12.1417 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 0.0000 0.0000 0.0000 0.0000 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 0.0456 ( 10130 PWs) bands (ev): -46.3513 -46.3513 -46.3513 -46.3513 -45.6479 -45.6479 -45.5940 -45.5940 -23.9678 -23.9678 -23.9678 -23.9678 -23.2712 -23.2712 -23.2172 -23.2172 -21.9550 -21.9550 -21.9550 -21.9550 -21.7881 -21.7881 -21.7881 -21.7881 -21.2507 -21.2507 -21.1963 -21.1963 -21.1100 -21.1100 -21.0566 -21.0566 -3.9005 -3.9005 -3.9001 -3.9001 -3.3899 -3.3894 -3.3822 -3.3815 -3.2889 -3.2887 -3.2382 -3.2381 -2.9553 -2.9553 -2.9043 -2.9042 3.2138 3.2140 3.2201 3.2203 3.9499 3.9500 4.0000 4.0001 4.6518 4.6577 4.6942 4.7050 4.9017 4.9191 5.0419 5.0613 5.3108 5.3259 5.4613 5.4708 5.5741 5.5763 5.6183 5.6216 5.8352 5.8353 5.8365 5.8366 6.5007 6.5008 6.5512 6.5516 6.7667 6.7707 6.8822 6.8874 7.7626 7.7640 7.8296 7.8391 7.8420 7.8525 7.9058 7.9262 8.1803 8.1849 8.2185 8.2290 8.3155 8.3184 8.4204 8.4206 9.0252 9.0260 9.0331 9.0338 10.8264 10.8264 10.8265 10.8265 11.4925 11.4926 11.4966 11.4967 11.6911 11.6911 11.7461 11.7461 12.1028 12.1028 12.1416 12.1416 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.2165-0.0000 ( 10115 PWs) bands (ev): -46.3641 -46.3641 -46.3641 -46.3641 -45.6608 -45.6608 -45.6068 -45.6068 -23.9193 -23.9193 -23.9193 -23.9193 -23.2258 -23.2219 -23.1719 -23.1680 -21.8448 -21.8448 -21.8447 -21.8447 -21.7948 -21.7948 -21.7948 -21.7948 -21.1533 -21.1533 -21.1031 -21.0999 -21.0997 -21.0976 -21.0488 -21.0431 -4.5924 -4.5921 -4.5758 -4.5757 -4.2197 -4.2144 -4.1243 -4.1187 -3.9639 -3.9637 -3.8763 -3.8750 -3.2623 -3.2619 -3.2083 -3.2078 4.0470 4.0503 4.3160 4.3179 4.3502 4.3556 4.7533 4.7544 5.0455 5.0493 5.1162 5.1213 5.7515 5.7524 5.8138 5.8174 5.8233 5.8236 5.8937 5.8966 6.4534 6.4592 6.5544 6.5592 6.6099 6.6102 6.6587 6.6984 6.9603 7.0252 7.0393 7.0607 7.0854 7.0871 7.1608 7.1767 7.3159 7.3569 7.3676 7.4054 7.8328 7.8947 7.9403 7.9415 8.4336 8.5392 8.6941 8.7603 9.2391 9.2445 9.3714 9.3911 9.4175 9.4177 9.4435 9.4619 10.1487 10.1506 10.1944 10.1971 10.6832 10.6860 10.8156 10.8192 11.7676 11.7933 11.8549 11.8562 11.8841 11.9303 11.9997 12.0273 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 0.3183 0.2394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.2165 0.0456 ( 10111 PWs) bands (ev): -46.3641 -46.3641 -46.3641 -46.3641 -45.6607 -45.6607 -45.6068 -45.6068 -23.9193 -23.9193 -23.9193 -23.9193 -23.2258 -23.2219 -23.1719 -23.1680 -21.8448 -21.8448 -21.8447 -21.8447 -21.7948 -21.7948 -21.7948 -21.7948 -21.1533 -21.1533 -21.1031 -21.0999 -21.0997 -21.0976 -21.0488 -21.0431 -4.5886 -4.5884 -4.5801 -4.5800 -4.2061 -4.2006 -4.1472 -4.1422 -3.9368 -3.9360 -3.8941 -3.8927 -3.2607 -3.2604 -3.2095 -3.2090 4.0811 4.0843 4.1817 4.1861 4.5110 4.5155 4.6753 4.6784 5.0688 5.0716 5.1072 5.1132 5.7538 5.7562 5.7916 5.7926 5.8492 5.8539 5.8855 5.8874 6.4849 6.4915 6.5425 6.5503 6.6120 6.6185 6.6386 6.6614 6.9700 7.0011 7.0235 7.0589 7.1107 7.1259 7.1467 7.1653 7.3176 7.3582 7.3667 7.4048 7.8424 7.8840 7.9180 7.9487 8.5007 8.5914 8.6287 8.7004 9.2673 9.2791 9.3423 9.3568 9.4237 9.4390 9.4435 9.4577 10.1573 10.1601 10.1816 10.1851 10.7162 10.7196 10.7826 10.7871 11.7813 11.8103 11.8350 11.8701 11.8832 11.9198 11.9687 12.0097 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 0.0555 0.0241 0.0002 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 = 0.1250 0.3608-0.0000 ( 10102 PWs) bands (ev): -46.3566 -46.3566 -46.3565 -46.3565 -45.6532 -45.6532 -45.5992 -45.5992 -23.9468 -23.9468 -23.9468 -23.9468 -23.2555 -23.2458 -23.2015 -23.1919 -21.9053 -21.9053 -21.9053 -21.9053 -21.7969 -21.7969 -21.7969 -21.7969 -21.2068 -21.1952 -21.1525 -21.1411 -21.1181 -21.1164 -21.0647 -21.0627 -4.0686 -4.0684 -4.0581 -4.0576 -3.8403 -3.8356 -3.7994 -3.7989 -3.6676 -3.6535 -3.6111 -3.5962 -3.0870 -3.0862 -3.0359 -3.0347 4.2293 4.2333 4.3438 4.3443 4.5018 4.5166 4.5892 4.5907 4.6797 4.6803 4.8463 4.8482 5.0648 5.0692 5.2230 5.2375 5.5363 5.5743 5.5841 5.6516 5.7240 5.7335 5.7660 5.8455 5.9846 5.9865 6.0111 6.0296 6.4974 6.5577 6.5997 6.6881 6.7152 6.7168 6.7956 6.7999 7.2686 7.2973 7.3808 7.3939 7.4318 7.4731 7.5405 7.5884 8.1799 8.2562 8.2726 8.3444 8.9166 8.9761 8.9912 9.0534 9.2502 9.2542 9.3080 9.3098 10.2813 10.2813 10.3608 10.3630 11.1070 11.1097 11.1722 11.1730 11.6536 11.6862 11.7496 11.7879 11.9422 11.9441 12.0863 12.0878 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 0.1711 0.1333 0.0029 0.0026 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.3608 0.0456 ( 10079 PWs) bands (ev): -46.3565 -46.3565 -46.3565 -46.3565 -45.6531 -45.6531 -45.5992 -45.5992 -23.9468 -23.9468 -23.9468 -23.9468 -23.2554 -23.2458 -23.2015 -23.1919 -21.9053 -21.9053 -21.9053 -21.9053 -21.7969 -21.7969 -21.7969 -21.7969 -21.2068 -21.1952 -21.1525 -21.1411 -21.1181 -21.1164 -21.0647 -21.0627 -4.0662 -4.0660 -4.0607 -4.0604 -3.8315 -3.8272 -3.8105 -3.8088 -3.6618 -3.6489 -3.6144 -3.5989 -3.0869 -3.0861 -3.0360 -3.0348 4.2486 4.2518 4.3018 4.3064 4.5443 4.5549 4.5821 4.5856 4.7010 4.7036 4.7835 4.7867 5.1193 5.1250 5.1959 5.2062 5.5430 5.5699 5.5924 5.6323 5.7203 5.7470 5.7811 5.8246 5.9898 5.9954 6.0079 6.0239 6.5174 6.5663 6.5810 6.6370 6.7403 6.7560 6.7827 6.7904 7.2798 7.3062 7.3327 7.3819 7.4659 7.5123 7.5204 7.5737 8.2027 8.2485 8.2769 8.3231 8.9182 8.9748 8.9945 9.0534 9.2629 9.2676 9.2934 9.2964 10.3009 10.3018 10.3408 10.3428 11.1219 11.1242 11.1545 11.1556 11.6813 11.7151 11.7303 11.7667 11.9550 11.9598 12.0207 12.0309 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 0.0749 0.0545 0.0085 0.0069 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.5052-0.0000 ( 10123 PWs) bands (ev): -46.3513 -46.3513 -46.3513 -46.3513 -45.6479 -45.6479 -45.5940 -45.5940 -23.9669 -23.9669 -23.9669 -23.9669 -23.2771 -23.2634 -23.2231 -23.2094 -21.9480 -21.9480 -21.9480 -21.9480 -21.7968 -21.7968 -21.7968 -21.7968 -21.2517 -21.2311 -21.1972 -21.1769 -21.1217 -21.1202 -21.0683 -21.0669 -3.8335 -3.8331 -3.8322 -3.8316 -3.4735 -3.4709 -3.4631 -3.4625 -3.3125 -3.2874 -3.2602 -3.2342 -2.9508 -2.9498 -2.8994 -2.8981 3.5468 3.5469 3.5595 3.5597 4.1851 4.2025 4.2363 4.2561 4.5465 4.5523 4.6183 4.6224 4.8654 4.9439 4.9520 5.0389 5.4468 5.4550 5.5475 5.5660 5.5817 5.5826 5.6642 5.6715 5.8064 5.8155 5.8607 5.8652 6.3674 6.4365 6.4459 6.5239 6.6070 6.6319 6.6729 6.6993 6.9228 6.9432 6.9725 7.0169 7.3518 7.3967 7.3987 7.4514 7.8665 7.8930 8.0117 8.0280 9.0073 9.0621 9.1342 9.1997 9.2010 9.2326 9.2410 9.2831 10.7099 10.7104 10.7253 10.7253 11.2856 11.2864 11.3035 11.3048 11.6637 11.7018 11.7259 11.7632 12.0929 12.1422 12.1767 12.2300 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 0.9990 0.8941 0.8846 0.4290 0.2884 0.0181 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.5052 0.0456 ( 10125 PWs) bands (ev): -46.3513 -46.3513 -46.3513 -46.3513 -45.6479 -45.6479 -45.5940 -45.5940 -23.9669 -23.9669 -23.9669 -23.9669 -23.2771 -23.2634 -23.2231 -23.2094 -21.9480 -21.9480 -21.9480 -21.9480 -21.7968 -21.7968 -21.7968 -21.7968 -21.2517 -21.2311 -21.1972 -21.1769 -21.1217 -21.1202 -21.0683 -21.0669 -3.8332 -3.8329 -3.8324 -3.8320 -3.4711 -3.4689 -3.4657 -3.4646 -3.3119 -3.2869 -3.2606 -3.2345 -2.9507 -2.9497 -2.8995 -2.8982 3.5497 3.5500 3.5563 3.5567 4.1891 4.2073 4.2314 4.2500 4.5617 4.5685 4.5978 4.6047 4.8891 4.9323 4.9693 5.0163 5.4529 5.4621 5.5377 5.5523 5.5863 5.6029 5.6469 5.6619 5.8153 5.8226 5.8600 5.8630 6.3797 6.4339 6.4693 6.5127 6.6038 6.6387 6.6569 6.6889 6.9085 6.9190 6.9827 7.0452 7.3521 7.3969 7.3981 7.4500 7.9029 7.9263 7.9755 7.9942 9.0139 9.0717 9.1353 9.1861 9.1935 9.2357 9.2432 9.2863 10.7134 10.7144 10.7212 10.7221 11.2897 11.2908 11.2986 11.3000 11.6652 11.7034 11.7251 11.7625 12.1025 12.1295 12.1870 12.2154 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 0.9990 0.9581 0.9301 0.3752 0.2570 0.0143 0.0000 0.0000 0.0000 0.0000 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 ( 10113 PWs) bands (ev): -46.3513 -46.3513 -46.3512 -46.3512 -45.6479 -45.6479 -45.5939 -45.5939 -23.9659 -23.9659 -23.9659 -23.9659 -23.2790 -23.2596 -23.2251 -23.2056 -21.9401 -21.9401 -21.9401 -21.9401 -21.8065 -21.8065 -21.8065 -21.8065 -21.2463 -21.2131 -21.1917 -21.1587 -21.1376 -21.1311 -21.0842 -21.0780 -3.6897 -3.6875 -3.6837 -3.6809 -3.6348 -3.6310 -3.6272 -3.6244 -3.3265 -3.2904 -3.2750 -3.2377 -2.9459 -2.9444 -2.8944 -2.8926 4.0817 4.0822 4.0962 4.0975 4.3606 4.3627 4.4534 4.4552 4.5673 4.5907 4.6625 4.6929 4.8246 4.9056 4.9499 5.0333 5.4671 5.4675 5.5560 5.5563 5.6885 5.7188 5.7287 5.7306 5.7452 5.7606 5.7706 5.7844 5.8110 5.8174 5.9858 5.9969 6.4580 6.4665 6.4838 6.5317 6.5990 6.6192 6.6402 6.6618 6.9087 6.9431 6.9613 6.9773 7.9161 7.9659 7.9684 8.0198 9.1351 9.1874 9.2489 9.3009 9.8829 9.8842 9.8901 9.8924 10.2294 10.2331 10.3093 10.3099 11.2187 11.2193 11.2201 11.2202 11.5567 11.5737 11.6681 11.6892 11.9772 12.0208 12.1132 12.1227 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 0.9990 0.9542 0.1848 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0456 ( 10110 PWs) bands (ev): -46.3513 -46.3513 -46.3512 -46.3512 -45.6479 -45.6479 -45.5939 -45.5939 -23.9659 -23.9659 -23.9659 -23.9659 -23.2790 -23.2596 -23.2251 -23.2056 -21.9401 -21.9401 -21.9401 -21.9401 -21.8065 -21.8065 -21.8065 -21.8065 -21.2463 -21.2131 -21.1917 -21.1587 -21.1375 -21.1311 -21.0842 -21.0780 -3.6894 -3.6877 -3.6832 -3.6818 -3.6338 -3.6316 -3.6269 -3.6249 -3.3265 -3.2904 -3.2750 -3.2377 -2.9459 -2.9444 -2.8944 -2.8926 4.0847 4.0856 4.0925 4.0935 4.3782 4.3805 4.4222 4.4251 4.5962 4.6200 4.6477 4.6763 4.8256 4.9053 4.9504 5.0328 5.4711 5.4760 5.5403 5.5478 5.6862 5.7114 5.7260 5.7318 5.7406 5.7488 5.7614 5.7827 5.8584 5.8849 5.9478 5.9658 6.4453 6.4691 6.4923 6.5568 6.5677 6.6182 6.6261 6.6961 6.9104 6.9430 6.9509 6.9787 7.9212 7.9634 7.9693 8.0164 9.1355 9.1871 9.2494 9.3005 9.8808 9.8821 9.8919 9.8948 10.2482 10.2514 10.2886 10.2903 11.2189 11.2192 11.2200 11.2202 11.5788 11.5996 11.6479 11.6684 11.9923 12.0332 12.0500 12.0761 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 0.9989 0.9553 0.1795 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 10142 PWs) bands (ev): -46.3492 -46.3492 -46.3492 -46.3492 -45.6458 -45.6457 -45.5918 -45.5918 -23.9738 -23.9737 -23.9737 -23.9737 -23.2888 -23.2652 -23.2348 -23.2112 -21.9540 -21.9540 -21.9540 -21.9540 -21.8110 -21.8110 -21.8109 -21.8109 -21.2633 -21.2186 -21.2085 -21.1640 -21.1481 -21.1359 -21.0950 -21.0829 -3.6200 -3.6198 -3.6180 -3.6177 -3.4472 -3.4466 -3.4450 -3.4445 -3.1727 -3.1256 -3.1199 -3.0727 -2.8825 -2.8809 -2.8305 -2.8288 3.9591 3.9594 3.9714 3.9723 4.4372 4.4379 4.4570 4.4638 4.5293 4.5946 4.6526 4.6535 4.6999 4.7131 4.7229 4.7691 5.1522 5.1551 5.1603 5.1658 5.6222 5.6224 5.6400 5.6765 5.7754 5.7758 5.8627 5.8634 5.8870 5.9085 5.9600 5.9644 6.1558 6.1659 6.2607 6.2616 6.3320 6.3689 6.5845 6.5906 6.6032 6.7552 6.8252 6.9622 7.6678 7.6728 7.7161 7.7207 9.4603 9.5198 9.5928 9.6556 9.9329 9.9367 9.9444 9.9476 10.7229 10.7272 10.7299 10.7355 10.8336 10.8393 10.8454 10.8554 11.1505 11.1572 11.2016 11.2088 12.3075 12.3487 12.4685 12.4709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.0456 ( 10129 PWs) bands (ev): -46.3491 -46.3491 -46.3491 -46.3491 -45.6457 -45.6457 -45.5918 -45.5918 -23.9737 -23.9737 -23.9737 -23.9737 -23.2888 -23.2652 -23.2348 -23.2112 -21.9540 -21.9540 -21.9540 -21.9540 -21.8110 -21.8110 -21.8109 -21.8109 -21.2633 -21.2186 -21.2085 -21.1640 -21.1481 -21.1359 -21.0950 -21.0829 -3.6199 -3.6198 -3.6179 -3.6178 -3.4470 -3.4467 -3.4449 -3.4446 -3.1727 -3.1256 -3.1199 -3.0727 -2.8825 -2.8809 -2.8305 -2.8288 3.9619 3.9625 3.9683 3.9691 4.4420 4.4425 4.4546 4.4588 4.5276 4.5944 4.6521 4.6528 4.7006 4.7143 4.7231 4.7684 5.1431 5.1441 5.1709 5.1775 5.6216 5.6248 5.6387 5.6765 5.7637 5.7696 5.8630 5.8680 5.8965 5.9091 5.9623 5.9690 6.1631 6.1670 6.2256 6.2321 6.3931 6.4298 6.4971 6.5386 6.6525 6.7753 6.8249 6.9613 7.6704 7.6739 7.7131 7.7190 9.4609 9.5197 9.5938 9.6555 9.9311 9.9334 9.9458 9.9501 10.7139 10.7266 10.7329 10.7414 10.8309 10.8395 10.8498 10.8545 11.1506 11.1573 11.2016 11.2087 12.3339 12.3700 12.4125 12.4312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.2287 ev ! total energy = -639.52353965 Ry Harris-Foulkes estimate = -639.52353966 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -274.78692999 Ry hartree contribution = 174.97007862 Ry xc contribution = -126.22182895 Ry ewald contribution = -413.48403015 Ry smearing contrib. (-TS) = -0.00082919 Ry convergence has been achieved in 20 iterations Writing output data file NbSe2.save init_run : 13.03s CPU 7.45s WALL ( 1 calls) electrons : 477.41s CPU 322.37s WALL ( 1 calls) Called by init_run: wfcinit : 11.97s CPU 6.81s WALL ( 1 calls) potinit : 0.19s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 382.78s CPU 272.31s WALL ( 20 calls) sum_band : 88.56s CPU 46.52s WALL ( 20 calls) v_of_rho : 0.33s CPU 0.17s WALL ( 21 calls) v_h : 0.03s CPU 0.01s WALL ( 21 calls) v_xc : 0.30s CPU 0.16s WALL ( 21 calls) newd : 5.18s CPU 2.85s WALL ( 21 calls) mix_rho : 0.36s CPU 0.19s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.32s WALL ( 820 calls) cegterg : 376.72s CPU 269.16s WALL ( 400 calls) Called by sum_band: sum_band:bec : 7.78s CPU 3.96s WALL ( 400 calls) addusdens : 1.38s CPU 0.92s WALL ( 20 calls) Called by *egterg: h_psi : 268.74s CPU 172.40s WALL ( 1808 calls) s_psi : 10.13s CPU 6.95s WALL ( 1808 calls) g_psi : 0.18s CPU 0.11s WALL ( 1388 calls) cdiaghg : 77.22s CPU 71.36s WALL ( 1788 calls) cegterg:over : 8.80s CPU 8.75s WALL ( 1388 calls) cegterg:upda : 8.19s CPU 5.95s WALL ( 1388 calls) cegterg:last : 2.48s CPU 2.54s WALL ( 413 calls) cdiaghg:chol : 2.86s CPU 2.72s WALL ( 1788 calls) cdiaghg:inve : 2.03s CPU 2.05s WALL ( 1788 calls) cdiaghg:para : 5.78s CPU 5.30s WALL ( 3576 calls) Called by h_psi: h_psi:vloc : 245.08s CPU 156.45s WALL ( 1808 calls) h_psi:vnl : 23.33s CPU 15.77s WALL ( 1808 calls) add_vuspsi : 11.50s CPU 7.58s WALL ( 1808 calls) General routines calbec : 19.23s CPU 12.00s WALL ( 2208 calls) fft : 1.34s CPU 0.70s WALL ( 635 calls) ffts : 0.26s CPU 0.14s WALL ( 164 calls) fftw : 308.78s CPU 189.40s WALL ( 561560 calls) interpolate : 0.56s CPU 0.29s WALL ( 164 calls) Parallel routines fft_scatter : 222.68s CPU 138.78s WALL ( 562359 calls) PWSCF : 8m20.55s CPU 5m58.23s WALL This run was terminated on: 17:19: 8 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=