Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:33:38 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 147 92 25 6659 3326 475 Max 148 93 27 6662 3345 476 Sum 5317 3343 925 239791 120131 17117 bravais-lattice index = 14 lattice parameter (alat) = 15.5965 a.u. unit-cell volume = 2515.7761 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 192.00 number of Kohn-Sham states= 230 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 15.596476 celldm(2)= 1.000000 celldm(3)= 0.765706 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 0.765706 ) 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 1.305985 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Ta 13.00 180.94790 Ta( 1.00) K 9.00 39.09830 K( 1.00) F 7.00 18.99840 F( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3828529 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3828529 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3828529 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3828529 ) 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3828529 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3828529 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 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 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 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 0.2611969), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5223938), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2611969), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5223938), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2611969), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5223938), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2611969), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5223938), wk = 0.1500000 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 = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 239791 G-vectors FFT dimensions: ( 90, 90, 72) Smooth grid: 120131 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.00 Mb ( 854, 230) NL pseudopotentials 3.23 Mb ( 427, 496) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6662) G-vector shells 0.02 Mb ( 3035) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.99 Mb ( 854, 920) Each subspace H/S matrix 0.81 Mb ( 230, 230) Each matrix 3.48 Mb ( 496, 2, 230) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 191.88535, renormalised to 192.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 11.1 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 36.5 secs total energy = -1414.05602083 Ry Harris-Foulkes estimate = -1417.44372696 Ry estimated scf accuracy < 4.32759723 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 3.4 total cpu time spent up to now is 63.2 secs total energy = -1407.06697472 Ry Harris-Foulkes estimate = -1419.03354913 Ry estimated scf accuracy < 47.29260390 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 4.3 total cpu time spent up to now is 88.8 secs total energy = -1416.24103583 Ry Harris-Foulkes estimate = -1417.21298171 Ry estimated scf accuracy < 2.67839795 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 2.3 total cpu time spent up to now is 108.7 secs total energy = -1416.36320087 Ry Harris-Foulkes estimate = -1416.51066877 Ry estimated scf accuracy < 0.73599338 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-04, avg # of iterations = 4.8 total cpu time spent up to now is 130.8 secs total energy = -1416.29143351 Ry Harris-Foulkes estimate = -1416.38018521 Ry estimated scf accuracy < 0.41093617 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 2.5 total cpu time spent up to now is 148.0 secs total energy = -1416.22856457 Ry Harris-Foulkes estimate = -1416.30047474 Ry estimated scf accuracy < 0.20705031 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 5.7 total cpu time spent up to now is 171.7 secs total energy = -1416.21634304 Ry Harris-Foulkes estimate = -1416.23983201 Ry estimated scf accuracy < 0.05575072 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-05, avg # of iterations = 5.9 total cpu time spent up to now is 195.7 secs total energy = -1416.21745367 Ry Harris-Foulkes estimate = -1416.22119248 Ry estimated scf accuracy < 0.00768863 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-06, avg # of iterations = 5.9 total cpu time spent up to now is 221.9 secs total energy = -1416.21827161 Ry Harris-Foulkes estimate = -1416.21854653 Ry estimated scf accuracy < 0.00043137 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 3.4 total cpu time spent up to now is 245.2 secs total energy = -1416.21840882 Ry Harris-Foulkes estimate = -1416.21842253 Ry estimated scf accuracy < 0.00003710 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 2.0 total cpu time spent up to now is 264.8 secs total energy = -1416.21841267 Ry Harris-Foulkes estimate = -1416.21841671 Ry estimated scf accuracy < 0.00000696 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 2.0 total cpu time spent up to now is 284.1 secs total energy = -1416.21841423 Ry Harris-Foulkes estimate = -1416.21841430 Ry estimated scf accuracy < 0.00000014 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-11, avg # of iterations = 2.7 total cpu time spent up to now is 307.3 secs total energy = -1416.21841428 Ry Harris-Foulkes estimate = -1416.21841430 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-11, avg # of iterations = 2.0 total cpu time spent up to now is 325.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15093 PWs) bands (ev): -65.1183 -65.1183 -65.1183 -65.1183 -37.9844 -37.9844 -37.9843 -37.9843 -29.4374 -29.4374 -29.4366 -29.4366 -29.3822 -29.3822 -29.3812 -29.3812 -23.4389 -23.4389 -23.3958 -23.3958 -23.3955 -23.3955 -23.3856 -23.3856 -23.3738 -23.3738 -23.3738 -23.3738 -19.1208 -19.1208 -19.0878 -19.0878 -18.6877 -18.6877 -18.6868 -18.6868 -18.5894 -18.5894 -18.5747 -18.5747 -18.2695 -18.2695 -18.2566 -18.2566 -18.1615 -18.1615 -18.1299 -18.1299 -17.9835 -17.9835 -17.9415 -17.9415 -17.9157 -17.9157 -17.8611 -17.8611 -15.2712 -15.2712 -15.1848 -15.1848 -7.1900 -7.1900 -7.1853 -7.1853 -7.1362 -7.1362 -7.1055 -7.1055 -7.0554 -7.0554 -7.0213 -7.0213 -6.9504 -6.9504 -6.9488 -6.9488 -6.9299 -6.9299 -6.8972 -6.8972 -6.8910 -6.8910 -6.8316 -6.8316 -6.7979 -6.7979 -6.7824 -6.7824 -6.7483 -6.7483 -6.7257 -6.7257 -6.7166 -6.7166 -6.7140 -6.7140 -1.8227 -1.8227 -1.8078 -1.8078 -1.7665 -1.7665 -1.7565 -1.7565 -1.7560 -1.7560 -1.7256 -1.7256 -1.4760 -1.4760 -1.4449 -1.4449 -1.4120 -1.4120 -1.3955 -1.3955 -1.3265 -1.3265 -1.3193 -1.3193 -0.7106 -0.7106 -0.4157 -0.4157 -0.4042 -0.4042 -0.3059 -0.3059 -0.1929 -0.1929 -0.0792 -0.0792 0.0146 0.0146 0.0654 0.0654 0.1103 0.1103 0.1155 0.1155 0.1752 0.1752 0.2470 0.2470 0.2980 0.2980 0.3144 0.3144 0.6530 0.6530 0.6711 0.6711 0.7494 0.7494 0.7919 0.7919 0.8520 0.8520 1.0154 1.0154 1.1993 1.1993 1.2023 1.2023 1.2035 1.2035 1.2219 1.2219 1.2290 1.2290 1.3637 1.3637 1.3785 1.3785 1.4659 1.4659 1.5305 1.5305 1.5529 1.5529 2.8269 2.8269 3.0967 3.0967 3.1326 3.1326 3.1575 3.1575 3.1929 3.1929 3.6696 3.6696 7.3194 7.3194 7.3718 7.3718 7.4208 7.4208 7.5036 7.5036 9.3232 9.3232 9.3790 9.3790 9.5261 9.5261 10.3944 10.3944 10.4858 10.4858 10.5965 10.5965 10.7892 10.7892 12.3774 12.3774 12.3885 12.3885 12.4816 12.4816 12.6558 12.6558 12.8352 12.8352 12.8722 12.8722 12.9142 12.9142 13.1080 13.1080 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2612 ( 15081 PWs) bands (ev): -65.1183 -65.1183 -65.1183 -65.1183 -37.9844 -37.9844 -37.9843 -37.9843 -29.4373 -29.4373 -29.4366 -29.4366 -29.3822 -29.3822 -29.3814 -29.3814 -23.4335 -23.4335 -23.3937 -23.3937 -23.3934 -23.3934 -23.3904 -23.3904 -23.3758 -23.3758 -23.3758 -23.3758 -19.1173 -19.1173 -19.0907 -19.0907 -18.6879 -18.6879 -18.6872 -18.6872 -18.5877 -18.5877 -18.5758 -18.5758 -18.2642 -18.2642 -18.2523 -18.2523 -18.1592 -18.1592 -18.1332 -18.1332 -17.9801 -17.9801 -17.9461 -17.9461 -17.9161 -17.9161 -17.8712 -17.8712 -15.2630 -15.2630 -15.1932 -15.1932 -7.1842 -7.1842 -7.1748 -7.1748 -7.1230 -7.1230 -7.1194 -7.1194 -7.0727 -7.0727 -7.0284 -7.0284 -6.9496 -6.9496 -6.9243 -6.9243 -6.9012 -6.9012 -6.8935 -6.8935 -6.8852 -6.8852 -6.8319 -6.8319 -6.8071 -6.8071 -6.7826 -6.7826 -6.7521 -6.7521 -6.7296 -6.7296 -6.7278 -6.7278 -6.7174 -6.7174 -1.8092 -1.8092 -1.7994 -1.7994 -1.7606 -1.7606 -1.7573 -1.7573 -1.7434 -1.7434 -1.7334 -1.7334 -1.4866 -1.4866 -1.4704 -1.4704 -1.4527 -1.4527 -1.4496 -1.4496 -1.3610 -1.3610 -1.3585 -1.3585 -0.6892 -0.6892 -0.4504 -0.4504 -0.3970 -0.3970 -0.2645 -0.2645 -0.2227 -0.2227 -0.0865 -0.0865 0.0266 0.0266 0.1388 0.1388 0.1468 0.1468 0.1623 0.1623 0.1626 0.1626 0.2520 0.2520 0.3086 0.3086 0.3531 0.3531 0.6703 0.6703 0.6959 0.6959 0.7283 0.7283 0.7737 0.7737 0.8442 0.8442 0.9454 0.9454 1.1844 1.1844 1.1857 1.1857 1.2029 1.2029 1.2153 1.2153 1.2424 1.2424 1.3947 1.3947 1.4145 1.4145 1.4474 1.4474 1.5291 1.5291 1.5522 1.5522 2.8960 2.8960 3.0997 3.0997 3.1357 3.1357 3.1512 3.1512 3.1856 3.1856 3.5762 3.5762 7.3166 7.3166 7.3588 7.3588 7.4213 7.4213 7.4881 7.4881 9.3639 9.3639 9.3812 9.3812 9.7050 9.7050 10.4406 10.4406 10.5389 10.5389 10.5962 10.5962 10.7775 10.7775 12.2113 12.2113 12.4346 12.4346 12.4365 12.4365 12.7330 12.7330 12.7580 12.7580 12.7610 12.7610 12.7869 12.7869 13.1497 13.1497 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5224 ( 15045 PWs) bands (ev): -65.1183 -65.1183 -65.1183 -65.1183 -37.9844 -37.9844 -37.9843 -37.9843 -29.4371 -29.4371 -29.4368 -29.4368 -29.3820 -29.3820 -29.3817 -29.3817 -23.4198 -23.4198 -23.4033 -23.4033 -23.3881 -23.3881 -23.3880 -23.3880 -23.3813 -23.3813 -23.3813 -23.3813 -19.1086 -19.1086 -19.0985 -19.0985 -18.6881 -18.6881 -18.6878 -18.6878 -18.5836 -18.5836 -18.5790 -18.5790 -18.2530 -18.2530 -18.2475 -18.2475 -18.1522 -18.1522 -18.1419 -18.1419 -17.9706 -17.9706 -17.9576 -17.9576 -17.9112 -17.9112 -17.8934 -17.8934 -15.2416 -15.2416 -15.2150 -15.2150 -7.1682 -7.1682 -7.1466 -7.1466 -7.1452 -7.1452 -7.1089 -7.1089 -7.0900 -7.0900 -7.0532 -7.0532 -6.9296 -6.9296 -6.9053 -6.9053 -6.8767 -6.8767 -6.8629 -6.8629 -6.8439 -6.8439 -6.8423 -6.8423 -6.8317 -6.8317 -6.7987 -6.7987 -6.7572 -6.7572 -6.7516 -6.7516 -6.7299 -6.7299 -6.7254 -6.7254 -1.7852 -1.7852 -1.7815 -1.7815 -1.7711 -1.7711 -1.7573 -1.7573 -1.7307 -1.7307 -1.7225 -1.7225 -1.5446 -1.5446 -1.5357 -1.5357 -1.4829 -1.4829 -1.4660 -1.4660 -1.4309 -1.4309 -1.4272 -1.4272 -0.6294 -0.6294 -0.5374 -0.5374 -0.3633 -0.3633 -0.2946 -0.2946 -0.1912 -0.1912 -0.1277 -0.1277 0.0571 0.0571 0.1038 0.1038 0.2319 0.2319 0.2464 0.2464 0.2569 0.2569 0.2931 0.2931 0.3205 0.3205 0.4292 0.4292 0.6916 0.6916 0.6987 0.6987 0.7325 0.7325 0.7492 0.7492 0.8136 0.8136 0.8202 0.8202 1.1653 1.1653 1.1657 1.1657 1.1797 1.1797 1.1835 1.1835 1.3155 1.3155 1.3935 1.3935 1.4600 1.4600 1.4837 1.4837 1.5103 1.5103 1.5343 1.5343 3.0783 3.0783 3.1100 3.1100 3.1424 3.1424 3.1473 3.1473 3.1672 3.1672 3.3485 3.3485 7.3169 7.3169 7.3329 7.3329 7.4297 7.4297 7.4551 7.4551 9.3450 9.3450 9.3596 9.3596 10.3810 10.3810 10.5297 10.5297 10.5840 10.5840 10.6486 10.6486 10.7415 10.7415 11.3367 11.3367 12.5520 12.5520 12.5590 12.5590 12.6599 12.6599 12.6641 12.6641 12.7789 12.7789 12.8376 12.8376 13.1920 13.1920 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 15014 PWs) bands (ev): -65.1183 -65.1183 -65.1183 -65.1183 -37.9844 -37.9844 -37.9843 -37.9843 -29.4373 -29.4373 -29.4366 -29.4366 -29.3821 -29.3820 -29.3814 -29.3813 -23.4357 -23.4356 -23.3985 -23.3984 -23.3958 -23.3958 -23.3841 -23.3841 -23.3752 -23.3752 -23.3735 -23.3735 -19.1221 -19.1220 -19.0985 -19.0969 -18.6870 -18.6869 -18.6836 -18.6822 -18.5850 -18.5848 -18.5743 -18.5741 -18.2693 -18.2690 -18.2597 -18.2592 -18.1614 -18.1536 -18.1375 -18.1300 -17.9767 -17.9765 -17.9457 -17.9454 -17.9106 -17.9051 -17.8700 -17.8649 -15.2712 -15.2712 -15.1848 -15.1847 -7.1890 -7.1843 -7.1807 -7.1771 -7.1449 -7.1413 -7.1060 -7.1055 -7.0596 -7.0571 -7.0222 -7.0183 -6.9592 -6.9524 -6.9447 -6.9381 -6.9295 -6.9229 -6.8911 -6.8873 -6.8833 -6.8792 -6.8333 -6.8320 -6.8047 -6.8024 -6.7835 -6.7791 -6.7551 -6.7534 -6.7320 -6.7312 -6.7231 -6.7229 -6.7185 -6.7164 -1.8389 -1.8339 -1.8047 -1.7989 -1.7905 -1.7762 -1.7649 -1.7595 -1.7464 -1.7327 -1.6989 -1.6917 -1.4914 -1.4871 -1.4567 -1.4486 -1.4437 -1.4042 -1.3982 -1.3863 -1.3385 -1.3208 -1.3112 -1.2981 -0.6884 -0.6510 -0.5122 -0.4514 -0.3446 -0.3131 -0.2961 -0.2591 -0.2263 -0.1881 -0.1059 -0.0607 -0.0227 -0.0089 0.0365 0.0451 0.0738 0.1036 0.1323 0.1401 0.2046 0.2185 0.2306 0.2704 0.2973 0.3029 0.3101 0.3125 0.6299 0.6341 0.6470 0.6487 0.7130 0.7140 0.7547 0.7563 0.8722 0.8807 0.9987 0.9989 1.2105 1.2130 1.2150 1.2153 1.2289 1.2308 1.2431 1.2458 1.2542 1.2662 1.3767 1.3780 1.3956 1.3956 1.4362 1.4378 1.5067 1.5090 1.5304 1.5305 2.8240 2.8241 3.0895 3.0904 3.1265 3.1266 3.1561 3.1561 3.1913 3.1913 3.6687 3.6687 7.3329 7.3333 7.3683 7.3687 7.4409 7.4447 7.4988 7.5042 9.3843 9.3856 9.4146 9.4272 9.7189 9.7298 10.4197 10.4260 10.5197 10.5390 10.5809 10.5841 10.7575 10.7738 11.7004 11.7138 12.2199 12.2208 12.3788 12.3890 12.6788 12.6807 12.7515 12.7544 12.8436 12.8480 13.0180 13.0200 13.1115 13.1173 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2612 ( 15047 PWs) bands (ev): -65.1183 -65.1183 -65.1183 -65.1183 -37.9844 -37.9844 -37.9843 -37.9843 -29.4372 -29.4372 -29.4367 -29.4367 -29.3821 -29.3820 -29.3815 -29.3815 -23.4306 -23.4305 -23.3962 -23.3961 -23.3937 -23.3937 -23.3888 -23.3887 -23.3774 -23.3774 -23.3757 -23.3757 -19.1195 -19.1194 -19.1005 -19.0991 -18.6867 -18.6866 -18.6840 -18.6827 -18.5837 -18.5836 -18.5750 -18.5749 -18.2641 -18.2637 -18.2553 -18.2546 -18.1591 -18.1531 -18.1395 -18.1335 -17.9747 -17.9746 -17.9495 -17.9493 -17.9115 -17.9070 -17.8781 -17.8739 -15.2631 -15.2631 -15.1931 -15.1931 -7.1811 -7.1793 -7.1729 -7.1689 -7.1307 -7.1280 -7.1181 -7.1177 -7.0756 -7.0735 -7.0304 -7.0265 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10.4572 10.4646 10.5555 10.5747 10.6012 10.6082 10.7580 10.7759 11.8254 11.8416 12.2906 12.2935 12.3513 12.3627 12.5308 12.5321 12.6991 12.7000 12.8203 12.8214 12.9407 12.9442 13.1461 13.1492 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5224 ( 15015 PWs) bands (ev): -65.1183 -65.1183 -65.1183 -65.1183 -37.9844 -37.9844 -37.9843 -37.9843 -29.4370 -29.4370 -29.4369 -29.4369 -29.3820 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0.0154 0.0236 0.0437 0.0439 0.1785 0.1797 0.2041 0.2094 0.2506 0.2531 0.2696 0.2714 0.3795 0.3844 0.4373 0.4395 0.6703 0.6781 0.6840 0.6914 0.7235 0.7258 0.7429 0.7459 0.8337 0.8396 0.8457 0.8523 1.1631 1.1642 1.1690 1.1693 1.1778 1.1781 1.1823 1.1843 1.3129 1.3155 1.3693 1.3694 1.4688 1.4691 1.4976 1.4980 1.5084 1.5086 1.5357 1.5358 3.0799 3.0806 3.1104 3.1111 3.1437 3.1441 3.1481 3.1481 3.1686 3.1686 3.3521 3.3523 7.3258 7.3258 7.3375 7.3375 7.4407 7.4418 7.4589 7.4613 9.3440 9.3479 9.3566 9.3611 10.4661 10.4718 10.5260 10.5330 10.6353 10.6472 10.6691 10.6863 10.8148 10.8300 11.5531 11.5665 12.1757 12.1876 12.4892 12.4916 12.5238 12.5256 12.7113 12.7118 12.7370 12.7370 12.8244 12.8260 13.0400 13.0481 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 15020 PWs) bands (ev): -65.1183 -65.1183 -65.1183 -65.1183 -37.9844 -37.9844 -37.9843 -37.9843 -29.4371 -29.4371 -29.4368 -29.4368 -29.3819 -29.3819 -29.3815 -29.3815 -23.4318 -23.4318 -23.4020 -23.4020 -23.3959 -23.3959 -23.3816 -23.3816 -23.3776 -23.3776 -23.3733 -23.3733 -19.1206 -19.1206 -19.1101 -19.1101 -18.6857 -18.6857 -18.6799 -18.6799 -18.5784 -18.5784 -18.5755 -18.5755 -18.2678 -18.2678 -18.2634 -18.2634 -18.1535 -18.1535 -18.1376 -18.1376 -17.9666 -17.9666 -17.9526 -17.9526 -17.8968 -17.8968 -17.8772 -17.8772 -15.2713 -15.2713 -15.1848 -15.1848 -7.1850 -7.1850 -7.1636 -7.1636 -7.1576 -7.1576 -7.1053 -7.1053 -7.0616 -7.0616 -7.0197 -7.0197 -6.9595 -6.9595 -6.9346 -6.9346 -6.9241 -6.9241 -6.8819 -6.8819 -6.8644 -6.8644 -6.8351 -6.8351 -6.8120 -6.8120 -6.7794 -6.7794 -6.7615 -6.7615 -6.7398 -6.7398 -6.7262 -6.7262 -6.7228 -6.7228 -1.8397 -1.8397 -1.7996 -1.7996 -1.7735 -1.7735 -1.7533 -1.7533 -1.7389 -1.7389 -1.7028 -1.7028 -1.5095 -1.5095 -1.4685 -1.4685 -1.4424 -1.4424 -1.3631 -1.3631 -1.3217 -1.3217 -1.3011 -1.3011 -0.6267 -0.6267 -0.5039 -0.5039 -0.2952 -0.2952 -0.2675 -0.2675 -0.1572 -0.1572 -0.1006 -0.1006 -0.0709 -0.0709 -0.0241 -0.0241 0.1018 0.1018 0.1598 0.1598 0.2358 0.2358 0.2574 0.2574 0.2960 0.2960 0.3228 0.3228 0.6123 0.6123 0.6143 0.6143 0.6770 0.6770 0.7235 0.7235 0.9123 0.9123 0.9685 0.9685 1.2244 1.2244 1.2263 1.2263 1.2515 1.2515 1.2708 1.2708 1.3079 1.3079 1.3908 1.3908 1.4064 1.4064 1.4295 1.4295 1.4692 1.4692 1.4928 1.4928 2.8209 2.8209 3.0827 3.0827 3.1222 3.1222 3.1546 3.1546 3.1899 3.1899 3.6679 3.6679 7.3522 7.3522 7.3614 7.3614 7.4668 7.4668 7.4958 7.4958 9.3946 9.3946 9.4218 9.4218 10.2637 10.2637 10.4981 10.4981 10.5588 10.5588 10.6276 10.6276 10.7354 10.7354 10.8325 10.8325 12.0858 12.0858 12.3484 12.3484 12.7007 12.7007 12.7271 12.7271 12.8517 12.8518 13.0168 13.0168 13.1297 13.1297 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2612 ( 15010 PWs) bands (ev): -65.1183 -65.1183 -65.1183 -65.1183 -37.9844 -37.9844 -37.9843 -37.9843 -29.4371 -29.4371 -29.4369 -29.4369 -29.3819 -29.3819 -29.3816 -29.3816 -23.4270 -23.4270 -23.3994 -23.3994 -23.3938 -23.3938 -23.3863 -23.3863 -23.3796 -23.3796 -23.3755 -23.3755 -19.1193 -19.1193 -19.1108 -19.1108 -18.6851 -18.6851 -18.6804 -18.6804 -18.5780 -18.5780 -18.5756 -18.5756 -18.2627 -18.2627 -18.2586 -18.2586 -18.1528 -18.1528 -18.1400 -18.1400 -17.9667 -17.9667 -17.9552 -17.9552 -17.8996 -17.8996 -17.8836 -17.8836 -15.2631 -15.2631 -15.1931 -15.1931 -7.1780 -7.1780 -7.1633 -7.1633 -7.1372 -7.1372 -7.1166 -7.1166 -7.0767 -7.0767 -7.0287 -7.0287 -6.9575 -6.9575 -6.9097 -6.9097 -6.9041 -6.9041 -6.8841 -6.8841 -6.8619 -6.8619 -6.8337 -6.8337 -6.8161 -6.8161 -6.7767 -6.7767 -6.7612 -6.7612 -6.7434 -6.7434 -6.7359 -6.7359 -6.7267 -6.7267 -1.8235 -1.8235 -1.7891 -1.7891 -1.7691 -1.7691 -1.7472 -1.7472 -1.7383 -1.7383 -1.7059 -1.7059 -1.5362 -1.5362 -1.5116 -1.5116 -1.4659 -1.4659 -1.3895 -1.3895 -1.3498 -1.3498 -1.3342 -1.3342 -0.6195 -0.6195 -0.5244 -0.5244 -0.3294 -0.3294 -0.2263 -0.2263 -0.1533 -0.1533 -0.0899 -0.0899 -0.0587 -0.0587 -0.0181 -0.0181 0.1254 0.1254 0.1729 0.1729 0.2457 0.2457 0.2587 0.2587 0.3221 0.3221 0.3548 0.3548 0.6247 0.6247 0.6546 0.6546 0.6858 0.6858 0.7303 0.7303 0.8991 0.8991 0.9278 0.9278 1.2028 1.2028 1.2059 1.2059 1.2166 1.2166 1.2306 1.2306 1.3082 1.3082 1.3729 1.3729 1.4341 1.4341 1.4724 1.4724 1.4869 1.4869 1.5102 1.5102 2.8934 2.8934 3.0928 3.0928 3.1291 3.1291 3.1505 3.1505 3.1846 3.1846 3.5786 3.5786 7.3453 7.3453 7.3540 7.3540 7.4602 7.4602 7.4851 7.4851 9.3739 9.3739 9.3975 9.3975 10.3762 10.3762 10.4969 10.4969 10.5991 10.5991 10.6902 10.6902 10.9067 10.9067 10.9291 10.9291 12.1745 12.1745 12.4149 12.4149 12.6183 12.6183 12.6612 12.6612 12.8785 12.8785 12.9306 12.9306 13.1014 13.1014 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5224 ( 14988 PWs) bands (ev): -65.1183 -65.1183 -65.1183 -65.1183 -37.9844 -37.9844 -37.9844 -37.9844 -29.4370 -29.4370 -29.4369 -29.4369 -29.3819 -29.3819 -29.3818 -29.3818 -23.4145 -23.4145 -23.3992 -23.3992 -23.3925 -23.3925 -23.3881 -23.3881 -23.3852 -23.3852 -23.3811 -23.3811 -19.1162 -19.1162 -19.1130 -19.1130 -18.6835 -18.6835 -18.6817 -18.6817 -18.5769 -18.5769 -18.5760 -18.5760 -18.2531 -18.2531 -18.2511 -18.2511 -18.1504 -18.1504 -18.1456 -18.1456 -17.9655 -17.9655 -17.9610 -17.9610 -17.9023 -17.9023 -17.8961 -17.8961 -15.2416 -15.2416 -15.2149 -15.2149 -7.1604 -7.1604 -7.1500 -7.1500 -7.1379 -7.1379 -7.1138 -7.1138 -7.0934 -7.0934 -7.0551 -7.0551 -6.9358 -6.9358 -6.9063 -6.9063 -6.8672 -6.8672 -6.8637 -6.8637 -6.8425 -6.8425 -6.8334 -6.8334 -6.8303 -6.8303 -6.7919 -6.7919 -6.7596 -6.7596 -6.7558 -6.7558 -6.7415 -6.7415 -6.7356 -6.7356 -1.7868 -1.7868 -1.7693 -1.7693 -1.7577 -1.7577 -1.7471 -1.7471 -1.7364 -1.7364 -1.7204 -1.7204 -1.5879 -1.5879 -1.5848 -1.5848 -1.4726 -1.4726 -1.4198 -1.4198 -1.4098 -1.4098 -1.3849 -1.3849 -0.5976 -0.5976 -0.5618 -0.5618 -0.3352 -0.3352 -0.2801 -0.2801 -0.0995 -0.0995 -0.0718 -0.0718 -0.0314 -0.0314 -0.0119 -0.0119 0.1328 0.1328 0.1553 0.1553 0.2555 0.2555 0.2646 0.2646 0.4186 0.4186 0.4448 0.4448 0.6586 0.6587 0.6773 0.6773 0.7309 0.7309 0.7450 0.7450 0.8585 0.8585 0.8604 0.8604 1.1655 1.1655 1.1668 1.1668 1.1749 1.1749 1.1809 1.1809 1.3190 1.3190 1.3446 1.3446 1.4780 1.4780 1.4994 1.4994 1.5225 1.5225 1.5319 1.5319 3.0823 3.0823 3.1115 3.1115 3.1452 3.1452 3.1488 3.1488 3.1701 3.1701 3.3557 3.3557 7.3358 7.3358 7.3398 7.3398 7.4539 7.4539 7.4642 7.4642 9.3462 9.3462 9.3566 9.3566 10.5096 10.5096 10.5304 10.5304 10.6787 10.6787 10.7117 10.7117 11.2856 11.2856 11.4804 11.4804 11.9748 11.9748 12.1869 12.1869 12.4342 12.4342 12.7047 12.7047 12.7569 12.7569 12.8118 12.8118 12.9513 12.9513 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 15042 PWs) bands (ev): -65.1183 -65.1183 -65.1183 -65.1183 -37.9844 -37.9844 -37.9843 -37.9843 -29.4371 -29.4371 -29.4368 -29.4368 -29.3819 -29.3818 -29.3816 -29.3815 -23.4319 -23.4319 -23.4004 -23.4004 -23.3977 -23.3977 -23.3818 -23.3818 -23.3761 -23.3761 -23.3743 -23.3743 -19.1210 -19.1205 -19.1107 -19.1093 -18.6910 -18.6834 -18.6790 -18.6770 -18.5834 -18.5828 -18.5714 -18.5712 -18.2680 -18.2676 -18.2637 -18.2632 -18.1564 -18.1471 -18.1449 -18.1340 -17.9673 -17.9657 -17.9534 -17.9519 -17.8999 -17.8925 -17.8811 -17.8744 -15.2713 -15.2713 -15.1848 -15.1848 -7.1843 -7.1787 -7.1740 -7.1677 -7.1556 -7.1529 -7.1072 -7.1023 -7.0624 -7.0609 -7.0213 -7.0190 -6.9608 -6.9566 -6.9377 -6.9325 -6.9243 -6.9231 -6.8806 -6.8793 -6.8707 -6.8684 -6.8386 -6.8299 -6.8105 -6.8091 -6.7812 -6.7784 -6.7602 -6.7587 -6.7392 -6.7384 -6.7290 -6.7268 -6.7263 -6.7224 -1.8380 -1.8378 -1.8057 -1.7974 -1.7925 -1.7893 -1.7612 -1.7588 -1.7225 -1.7092 -1.7085 -1.6976 -1.5096 -1.4928 -1.4807 -1.4445 -1.4442 -1.4338 -1.3693 -1.3557 -1.3327 -1.3277 -1.3129 -1.3062 -0.6439 -0.5891 -0.5684 -0.4617 -0.3276 -0.3074 -0.2492 -0.2328 -0.1977 -0.1440 -0.1025 -0.0907 -0.0669 -0.0519 -0.0305 -0.0205 0.1079 0.1194 0.1530 0.1569 0.2289 0.2388 0.2454 0.2558 0.2926 0.3130 0.3168 0.3190 0.5757 0.5758 0.6418 0.6489 0.6812 0.6840 0.7195 0.7207 0.9082 0.9175 0.9657 0.9699 1.2172 1.2179 1.2363 1.2378 1.2505 1.2536 1.2617 1.2664 1.3065 1.3132 1.3888 1.3893 1.4080 1.4084 1.4287 1.4292 1.4690 1.4708 1.4920 1.4923 2.8208 2.8208 3.0846 3.0850 3.1202 3.1210 3.1549 3.1549 3.1897 3.1898 3.6679 3.6679 7.3490 7.3517 7.3628 7.3655 7.4634 7.4705 7.4925 7.4977 9.3934 9.3990 9.4147 9.4245 10.1943 10.2054 10.4481 10.4743 10.5304 10.5561 10.6342 10.6572 10.7212 10.7409 11.3012 11.3028 11.3869 11.3967 12.6841 12.6938 12.7097 12.7107 12.7862 12.7895 12.9311 12.9369 13.0121 13.0159 13.1439 13.1460 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2612 ( 15031 PWs) bands (ev): -65.1183 -65.1183 -65.1183 -65.1183 -37.9844 -37.9844 -37.9843 -37.9843 -29.4371 -29.4371 -29.4369 -29.4369 -29.3819 -29.3819 -29.3817 -29.3816 -23.4271 -23.4270 -23.3979 -23.3979 -23.3955 -23.3954 -23.3865 -23.3865 -23.3782 -23.3782 -23.3764 -23.3764 -19.1196 -19.1192 -19.1113 -19.1102 -18.6904 -18.6842 -18.6785 -18.6769 -18.5827 -18.5823 -18.5716 -18.5715 -18.2630 -18.2624 -18.2590 -18.2582 -18.1551 -18.1477 -18.1456 -18.1371 -17.9673 -17.9662 -17.9556 -17.9546 -17.9024 -17.8961 -17.8867 -17.8814 -15.2631 -15.2631 -15.1931 -15.1931 -7.1772 -7.1739 -7.1689 -7.1643 -7.1376 -7.1357 -7.1185 -7.1136 -7.0775 -7.0762 -7.0301 -7.0279 -6.9582 -6.9562 -6.9127 -6.9085 -6.9044 -6.9017 -6.8839 -6.8826 -6.8645 -6.8644 -6.8370 -6.8296 -6.8150 -6.8145 -6.7796 -6.7762 -6.7598 -6.7583 -6.7424 -6.7420 -6.7365 -6.7364 -6.7324 -6.7251 -1.8244 -1.8223 -1.8002 -1.7901 -1.7792 -1.7754 -1.7559 -1.7541 -1.7261 -1.7153 -1.7102 -1.6993 -1.5359 -1.5260 -1.5198 -1.4973 -1.4605 -1.4573 -1.3887 -1.3858 -1.3585 -1.3577 -1.3410 -1.3367 -0.6374 -0.5866 -0.5680 -0.5032 -0.3477 -0.3356 -0.2205 -0.2014 -0.1979 -0.1327 -0.0981 -0.0747 -0.0516 -0.0403 -0.0167 -0.0150 0.1314 0.1353 0.1664 0.1713 0.2319 0.2341 0.2525 0.2562 0.3204 0.3362 0.3500 0.3565 0.6269 0.6275 0.6541 0.6590 0.6863 0.6869 0.7260 0.7267 0.8938 0.8995 0.9302 0.9310 1.1948 1.1955 1.2095 1.2123 1.2216 1.2218 1.2250 1.2274 1.3079 1.3126 1.3705 1.3714 1.4403 1.4406 1.4641 1.4644 1.4886 1.4889 1.5111 1.5116 2.8933 2.8934 3.0932 3.0936 3.1282 3.1291 3.1505 3.1506 3.1845 3.1847 3.5786 3.5786 7.3431 7.3448 7.3555 7.3572 7.4577 7.4638 7.4812 7.4861 9.3718 9.3803 9.3886 9.4009 10.3361 10.3591 10.4873 10.5138 10.5486 10.5776 10.6828 10.6976 10.7855 10.7953 11.4354 11.4451 11.5507 11.5593 12.5729 12.5809 12.6423 12.6493 12.7811 12.7844 12.8771 12.8832 12.9627 12.9633 13.1441 13.1542 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5224 ( 15008 PWs) bands (ev): -65.1183 -65.1183 -65.1183 -65.1183 -37.9844 -37.9844 -37.9844 -37.9844 -29.4370 -29.4370 -29.4369 -29.4369 -29.3819 -29.3819 -29.3818 -29.3818 -23.4146 -23.4145 -23.3991 -23.3991 -23.3918 -23.3918 -23.3898 -23.3897 -23.3836 -23.3836 -23.3818 -23.3818 -19.1163 -19.1162 -19.1133 -19.1126 -18.6886 -18.6862 -18.6776 -18.6770 -18.5814 -18.5813 -18.5720 -18.5720 -18.2533 -18.2528 -18.2514 -18.2509 -18.1513 -18.1486 -18.1476 -18.1445 -17.9662 -17.9661 -17.9603 -17.9602 -17.9040 -17.9012 -17.8969 -17.8952 -15.2416 -15.2416 -15.2149 -15.2149 -7.1599 -7.1599 -7.1506 -7.1496 -7.1402 -7.1366 -7.1138 -7.1136 -7.0941 -7.0929 -7.0561 -7.0543 -6.9364 -6.9353 -6.9077 -6.9046 -6.8670 -6.8666 -6.8657 -6.8637 -6.8419 -6.8400 -6.8380 -6.8347 -6.8289 -6.8274 -6.7931 -6.7908 -6.7620 -6.7619 -6.7525 -6.7516 -6.7448 -6.7414 -6.7388 -6.7324 -1.7934 -1.7891 -1.7846 -1.7761 -1.7606 -1.7569 -1.7467 -1.7453 -1.7331 -1.7299 -1.7183 -1.7093 -1.5884 -1.5881 -1.5822 -1.5769 -1.4717 -1.4703 -1.4313 -1.4257 -1.4018 -1.4015 -1.3825 -1.3819 -0.6201 -0.5919 -0.5629 -0.5518 -0.3588 -0.3529 -0.2675 -0.2585 -0.1269 -0.0929 -0.0746 -0.0685 -0.0285 -0.0253 -0.0132 -0.0131 0.1437 0.1451 0.1673 0.1734 0.2358 0.2377 0.2642 0.2653 0.4204 0.4234 0.4439 0.4446 0.6700 0.6714 0.6760 0.6807 0.7136 0.7179 0.7432 0.7443 0.8543 0.8552 0.8658 0.8685 1.1573 1.1578 1.1643 1.1645 1.1825 1.1827 1.1854 1.1859 1.3157 1.3176 1.3406 1.3411 1.4824 1.4825 1.5057 1.5058 1.5134 1.5137 1.5330 1.5332 3.0821 3.0824 3.1113 3.1117 3.1454 3.1455 3.1482 3.1490 3.1697 3.1703 3.3555 3.3557 7.3354 7.3355 7.3412 7.3413 7.4527 7.4551 7.4618 7.4642 9.3450 9.3500 9.3515 9.3584 10.5042 10.5145 10.5488 10.5541 10.6367 10.6702 10.7131 10.7137 11.1740 11.1799 11.7854 11.7936 11.9601 11.9667 12.0025 12.0054 12.3697 12.3741 12.5692 12.5732 12.8377 12.8399 12.8857 12.8880 12.9848 12.9931 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8725 ev ! total energy = -1416.21841429 Ry Harris-Foulkes estimate = -1416.21841430 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -677.27906680 Ry hartree contribution = 429.56383445 Ry xc contribution = -303.41980058 Ry ewald contribution = -865.08338136 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file K3TaF8.save init_run : 13.19s CPU 8.48s WALL ( 1 calls) electrons : 425.45s CPU 314.58s WALL ( 1 calls) Called by init_run: wfcinit : 10.78s CPU 7.01s WALL ( 1 calls) potinit : 0.33s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 335.86s CPU 266.95s WALL ( 14 calls) sum_band : 77.42s CPU 40.99s WALL ( 14 calls) v_of_rho : 0.56s CPU 0.29s WALL ( 15 calls) v_h : 0.03s CPU 0.01s WALL ( 15 calls) v_xc : 0.53s CPU 0.27s WALL ( 15 calls) newd : 11.25s CPU 6.14s WALL ( 15 calls) mix_rho : 0.76s CPU 0.42s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.47s CPU 0.78s WALL ( 348 calls) cegterg : 319.05s CPU 258.12s WALL ( 168 calls) Called by sum_band: sum_band:bec : 7.29s CPU 3.74s WALL ( 168 calls) addusdens : 6.10s CPU 4.04s WALL ( 14 calls) Called by *egterg: h_psi : 190.41s CPU 128.63s WALL ( 818 calls) s_psi : 20.26s CPU 20.27s WALL ( 818 calls) g_psi : 0.36s CPU 0.38s WALL ( 638 calls) cdiaghg : 70.96s CPU 71.93s WALL ( 806 calls) cegterg:over : 15.23s CPU 15.14s WALL ( 638 calls) cegterg:upda : 11.75s CPU 11.90s WALL ( 638 calls) cegterg:last : 5.30s CPU 5.29s WALL ( 168 calls) cdiaghg:chol : 4.61s CPU 4.83s WALL ( 806 calls) cdiaghg:inve : 3.62s CPU 3.64s WALL ( 806 calls) cdiaghg:para : 6.99s CPU 7.02s WALL ( 1612 calls) Called by h_psi: h_psi:vloc : 148.57s CPU 90.41s WALL ( 818 calls) h_psi:vnl : 40.40s CPU 37.14s WALL ( 818 calls) add_vuspsi : 18.64s CPU 18.29s WALL ( 818 calls) General routines calbec : 40.96s CPU 28.65s WALL ( 986 calls) fft : 1.70s CPU 0.85s WALL ( 449 calls) ffts : 0.30s CPU 0.16s WALL ( 116 calls) fftw : 175.30s CPU 102.32s WALL ( 468264 calls) interpolate : 0.54s CPU 0.28s WALL ( 116 calls) Parallel routines fft_scatter : 65.84s CPU 43.98s WALL ( 468829 calls) PWSCF : 7m27.09s CPU 5m34.42s WALL This run was terminated on: 0:39:12 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=