Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:12:56 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 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 32 23 6 2652 1609 230 Max 33 24 7 2667 1638 245 Sum 2347 1675 463 191565 116665 16885 bravais-lattice index = 14 lattice parameter (alat) = 11.3119 a.u. unit-cell volume = 2599.4252 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 170.00 number of Kohn-Sham states= 204 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)= 11.311900 celldm(2)= 1.000000 celldm(3)= 2.073672 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 2.073672 ) 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 0.482236 ) 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 PseudoPot. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Se 6.00 78.96000 Se( 1.00) Ni 10.00 58.69340 Ni( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] 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 = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1607455), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1607455), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1607455), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1607455), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1607455), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1607455), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1607455), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 191565 G-vectors FFT dimensions: ( 60, 60, 125) Smooth grid: 116665 G-vectors FFT dimensions: ( 50, 50, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.28 Mb ( 412, 204) NL pseudopotentials 1.38 Mb ( 206, 440) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2656) G-vector shells 0.01 Mb ( 1299) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.13 Mb ( 412, 816) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 2.74 Mb ( 440, 2, 204) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 169.99065, renormalised to 170.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 14.5 secs per-process dynamical memory: 11.1 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 31.6 secs total energy = -1158.84614053 Ry Harris-Foulkes estimate = -1160.70334548 Ry estimated scf accuracy < 2.25421790 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 8.6 total cpu time spent up to now is 65.1 secs total energy = -1155.15486352 Ry Harris-Foulkes estimate = -1172.71891650 Ry estimated scf accuracy < 129.28493497 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 4.2 total cpu time spent up to now is 93.6 secs total energy = -1159.97170925 Ry Harris-Foulkes estimate = -1160.94996980 Ry estimated scf accuracy < 3.92931553 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 2.5 total cpu time spent up to now is 110.7 secs total energy = -1160.41442398 Ry Harris-Foulkes estimate = -1160.45015707 Ry estimated scf accuracy < 0.08875260 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 6.5 total cpu time spent up to now is 139.3 secs total energy = -1160.40880883 Ry Harris-Foulkes estimate = -1160.44836720 Ry estimated scf accuracy < 0.20544313 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 6.3 total cpu time spent up to now is 161.6 secs total energy = -1160.40734257 Ry Harris-Foulkes estimate = -1160.45851194 Ry estimated scf accuracy < 0.55772054 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 6.0 total cpu time spent up to now is 184.8 secs total energy = -1160.42866615 Ry Harris-Foulkes estimate = -1160.44576363 Ry estimated scf accuracy < 0.10039459 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 2.0 total cpu time spent up to now is 199.7 secs total energy = -1160.43568819 Ry Harris-Foulkes estimate = -1160.43649049 Ry estimated scf accuracy < 0.00544182 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-06, avg # of iterations = 7.0 total cpu time spent up to now is 227.2 secs total energy = -1160.43638579 Ry Harris-Foulkes estimate = -1160.43692189 Ry estimated scf accuracy < 0.00183079 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 4.8 total cpu time spent up to now is 246.1 secs total energy = -1160.43660098 Ry Harris-Foulkes estimate = -1160.43682423 Ry estimated scf accuracy < 0.00098567 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-07, avg # of iterations = 1.6 total cpu time spent up to now is 260.0 secs total energy = -1160.43668930 Ry Harris-Foulkes estimate = -1160.43669556 Ry estimated scf accuracy < 0.00002333 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 4.2 total cpu time spent up to now is 284.2 secs total energy = -1160.43670064 Ry Harris-Foulkes estimate = -1160.43670246 Ry estimated scf accuracy < 0.00000950 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-09, avg # of iterations = 1.5 total cpu time spent up to now is 299.6 secs total energy = -1160.43670103 Ry Harris-Foulkes estimate = -1160.43670147 Ry estimated scf accuracy < 0.00000232 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 2.9 total cpu time spent up to now is 317.7 secs total energy = -1160.43670121 Ry Harris-Foulkes estimate = -1160.43670142 Ry estimated scf accuracy < 0.00000068 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 2.0 total cpu time spent up to now is 334.1 secs total energy = -1160.43670131 Ry Harris-Foulkes estimate = -1160.43670132 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 3.8 total cpu time spent up to now is 356.6 secs total energy = -1160.43670131 Ry Harris-Foulkes estimate = -1160.43670132 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 1.8 total cpu time spent up to now is 371.7 secs total energy = -1160.43670132 Ry Harris-Foulkes estimate = -1160.43670132 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 1.0 total cpu time spent up to now is 385.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14607 PWs) bands (ev): -44.0458 -44.0458 -44.0452 -44.0452 -44.0235 -44.0235 -44.0232 -44.0232 -44.0125 -44.0125 -44.0125 -44.0125 -21.6720 -21.6720 -21.6720 -21.6720 -21.6467 -21.6467 -21.6467 -21.6467 -21.5765 -21.5765 -21.5764 -21.5764 -19.6183 -19.6183 -19.6183 -19.6183 -19.5749 -19.5749 -19.5749 -19.5749 -19.5662 -19.5662 -19.5662 -19.5662 -19.5573 -19.5573 -19.5573 -19.5573 -19.5447 -19.5447 -19.5444 -19.5444 -19.3870 -19.3870 -19.3869 -19.3869 -3.7618 -3.7618 -3.2589 -3.2589 -2.8670 -2.8670 -2.1283 -2.1283 -1.9060 -1.9060 -1.9010 -1.9010 -1.8593 -1.8593 -1.8536 -1.8536 -1.7448 -1.7448 -1.7427 -1.7427 -1.7391 -1.7391 -1.7362 -1.7362 4.2198 4.2198 5.3040 5.3040 5.5443 5.5443 5.5532 5.5532 5.6758 5.6758 5.6810 5.6810 5.7677 5.7677 5.9560 5.9560 6.1450 6.1450 6.1792 6.1792 6.2245 6.2245 6.2698 6.2698 6.3210 6.3210 6.4973 6.4973 6.7652 6.7652 6.7922 6.7922 6.9084 6.9084 7.0493 7.0493 7.1079 7.1079 7.1230 7.1230 7.4025 7.4025 7.8444 7.8444 7.8557 7.8557 7.9144 7.9144 8.1298 8.1298 8.1928 8.1928 8.2176 8.2176 8.5594 8.5594 8.6200 8.6200 8.6454 8.6454 8.6765 8.6765 9.0336 9.0336 9.1457 9.1457 9.1651 9.1651 9.3259 9.3259 9.5224 9.5224 9.5428 9.5428 9.5447 9.5447 9.5585 9.5585 9.5872 9.5872 9.8554 9.8554 10.2041 10.2041 10.2549 10.2549 10.4120 10.4120 10.4166 10.4166 10.5206 10.5206 11.2261 11.2261 11.3540 11.3540 11.3636 11.3636 11.4782 11.4782 11.5910 11.5910 11.8978 11.8978 12.5951 12.5951 12.6110 12.6110 12.6242 12.6242 12.6357 12.6357 13.3727 13.3727 13.5115 13.5115 13.5296 13.5296 13.5933 13.5933 13.6686 13.6686 13.7219 13.7219 13.8590 13.8590 13.9174 13.9174 13.9841 13.9841 13.9920 13.9920 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1607 ( 14632 PWs) bands (ev): -44.0457 -44.0457 -44.0454 -44.0454 -44.0236 -44.0236 -44.0233 -44.0233 -44.0126 -44.0126 -44.0124 -44.0124 -21.6720 -21.6720 -21.6720 -21.6720 -21.6468 -21.6468 -21.6467 -21.6467 -21.5765 -21.5765 -21.5764 -21.5764 -19.6183 -19.6183 -19.6183 -19.6183 -19.5750 -19.5749 -19.5749 -19.5749 -19.5662 -19.5662 -19.5662 -19.5662 -19.5573 -19.5573 -19.5573 -19.5573 -19.5446 -19.5446 -19.5445 -19.5445 -19.3870 -19.3870 -19.3869 -19.3869 -3.6837 -3.6837 -3.4670 -3.4670 -2.6035 -2.6035 -2.2693 -2.2693 -1.9060 -1.9037 -1.9035 -1.9012 -1.8595 -1.8567 -1.8564 -1.8535 -1.7449 -1.7431 -1.7420 -1.7417 -1.7398 -1.7388 -1.7388 -1.7357 4.4860 4.4893 5.1018 5.1243 5.5052 5.5097 5.5273 5.5321 5.6179 5.6223 5.6230 5.6268 5.6603 5.6639 5.6876 5.7830 6.0396 6.2073 6.2359 6.2524 6.2816 6.3084 6.3350 6.3453 6.3594 6.3670 6.4317 6.4492 6.6086 6.6414 6.8107 6.8178 6.8671 6.8990 7.1388 7.1612 7.1738 7.2438 7.4223 7.5280 7.5745 7.6027 7.6801 7.7641 7.8018 7.8274 7.9564 7.9633 7.9714 7.9792 8.1887 8.2174 8.3351 8.4134 8.5805 8.6317 8.6375 8.6687 8.6806 8.6810 8.6910 8.7089 8.8797 8.8868 9.0176 9.1424 9.1959 9.2035 9.3035 9.3560 9.3754 9.4835 9.4932 9.5008 9.5113 9.5261 9.5785 9.5831 9.5870 9.6116 9.8808 9.8914 10.1120 10.1202 10.2345 10.2399 10.3041 10.3418 10.3477 10.3594 10.3843 10.4053 11.2471 11.3561 11.3858 11.3911 11.4834 11.5151 11.5431 11.6332 11.6396 11.6600 11.8472 11.8473 12.6014 12.6042 12.6103 12.6163 12.6217 12.6297 12.6302 12.6414 13.3365 13.3796 13.3802 13.4516 13.4610 13.5107 13.5231 13.5233 13.6058 13.6081 13.6507 13.7137 13.7142 13.8148 13.8194 13.8280 13.8557 13.9023 13.9039 13.9397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 14622 PWs) bands (ev): -44.0430 -44.0430 -44.0429 -44.0429 -44.0248 -44.0248 -44.0247 -44.0247 -44.0137 -44.0137 -44.0136 -44.0136 -21.6670 -21.6670 -21.6647 -21.6646 -21.6461 -21.6461 -21.6431 -21.6431 -21.5855 -21.5855 -21.5849 -21.5849 -19.6245 -19.6245 -19.6148 -19.6148 -19.6037 -19.6037 -19.5941 -19.5941 -19.5495 -19.5495 -19.5489 -19.5488 -19.5423 -19.5423 -19.5368 -19.5368 -19.5337 -19.5337 -19.5294 -19.5294 -19.4103 -19.4103 -19.4089 -19.4089 -3.6035 -3.6035 -3.1138 -3.1138 -2.7800 -2.7799 -2.0953 -2.0953 -2.0813 -2.0812 -2.0063 -2.0062 -1.9361 -1.9360 -1.9144 -1.9141 -1.8912 -1.8911 -1.8398 -1.8398 -1.7271 -1.7270 -1.7191 -1.7191 4.3831 4.3852 5.0318 5.0448 5.3763 5.4069 5.4454 5.4511 5.6404 5.6588 5.7453 5.7471 5.7813 5.7829 5.8609 5.8628 5.8871 5.8939 6.1793 6.1804 6.3736 6.3782 6.6541 6.6612 6.6860 6.6931 6.8083 6.8097 6.8764 6.8861 6.9857 7.0144 7.2049 7.2182 7.2452 7.2484 7.3088 7.3200 7.3481 7.3643 7.4030 7.4453 7.6986 7.6987 7.9197 7.9341 8.0248 8.0328 8.0410 8.0457 8.0782 8.1382 8.2531 8.2719 8.2921 8.3791 8.5390 8.5565 8.6281 8.6575 8.7457 8.7763 8.8873 8.8897 8.9229 8.9435 8.9748 8.9809 9.0950 9.1085 9.3125 9.3337 9.5070 9.5351 9.5475 9.5725 9.5731 9.6173 9.6548 9.6580 9.8895 9.8920 10.0181 10.0210 10.1370 10.1419 10.2946 10.2959 10.4488 10.4685 10.8103 10.8180 10.9110 10.9250 11.0707 11.0716 11.1657 11.1721 11.2767 11.2792 11.3703 11.3729 11.6721 11.6734 12.8174 12.8184 12.9430 12.9549 13.0473 13.0610 13.0757 13.0765 13.1723 13.1733 13.2811 13.2827 13.3348 13.3638 13.4272 13.4604 13.6087 13.6109 13.7332 13.7361 13.7766 13.7868 13.8113 13.8164 13.8802 13.8847 13.9601 13.9636 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 0.9111 0.9055 0.0094 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1607 ( 14642 PWs) bands (ev): -44.0431 -44.0431 -44.0430 -44.0430 -44.0248 -44.0248 -44.0248 -44.0248 -44.0138 -44.0138 -44.0136 -44.0136 -21.6670 -21.6670 -21.6647 -21.6647 -21.6461 -21.6461 -21.6431 -21.6431 -21.5855 -21.5855 -21.5849 -21.5849 -19.6245 -19.6245 -19.6148 -19.6148 -19.6037 -19.6037 -19.5941 -19.5941 -19.5495 -19.5495 -19.5489 -19.5489 -19.5423 -19.5423 -19.5368 -19.5368 -19.5337 -19.5337 -19.5294 -19.5294 -19.4103 -19.4103 -19.4089 -19.4089 -3.5286 -3.5286 -3.3202 -3.3202 -2.5246 -2.5245 -2.2126 -2.2123 -2.0747 -2.0745 -2.0047 -2.0044 -1.9955 -1.9950 -1.9433 -1.9431 -1.8187 -1.8186 -1.7979 -1.7977 -1.7481 -1.7479 -1.7455 -1.7454 4.6117 4.6167 4.9910 5.0122 5.3613 5.3945 5.4974 5.5186 5.5369 5.5535 5.6603 5.6821 5.7045 5.7083 5.7501 5.7866 5.8112 5.8343 5.8607 5.8659 6.4591 6.4660 6.5689 6.5773 6.7326 6.7518 6.8769 6.8881 6.9877 7.0211 7.1177 7.1357 7.2445 7.2758 7.3203 7.3459 7.4051 7.4217 7.4280 7.4419 7.5623 7.6306 7.7322 7.7708 7.8002 7.8256 7.9113 7.9147 7.9364 7.9482 8.1363 8.1474 8.1853 8.1937 8.5110 8.5289 8.5705 8.5748 8.6160 8.6352 8.7554 8.7812 8.8284 8.8748 8.8940 8.9230 8.9755 9.0058 9.0515 9.0947 9.2193 9.2450 9.4842 9.5071 9.5570 9.5883 9.6008 9.6123 9.6316 9.6647 9.8660 9.8784 9.9475 9.9771 10.1409 10.1455 10.2747 10.2915 10.3888 10.4039 10.6369 10.6503 10.9187 10.9874 11.0371 11.0838 11.1652 11.2395 11.2868 11.3466 11.5254 11.5298 11.6438 11.6450 12.8932 12.8978 12.9679 12.9743 13.0343 13.0372 13.0827 13.0879 13.1687 13.1714 13.2488 13.2517 13.3857 13.4222 13.4745 13.5371 13.5795 13.6111 13.6293 13.6780 13.6785 13.7011 13.7318 13.7586 13.8351 13.8599 13.9515 13.9618 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 0.9998 0.9918 0.7956 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 14586 PWs) bands (ev): -44.0367 -44.0367 -44.0367 -44.0367 -44.0286 -44.0286 -44.0285 -44.0285 -44.0160 -44.0160 -44.0159 -44.0159 -21.6573 -21.6573 -21.6504 -21.6504 -21.6404 -21.6404 -21.6294 -21.6294 -21.6095 -21.6095 -21.6054 -21.6054 -19.6322 -19.6322 -19.6264 -19.6264 -19.5897 -19.5897 -19.5873 -19.5873 -19.5643 -19.5643 -19.5617 -19.5617 -19.5133 -19.5133 -19.5055 -19.5055 -19.5004 -19.5004 -19.4980 -19.4980 -19.4634 -19.4634 -19.4549 -19.4549 -3.1736 -3.1736 -2.7319 -2.7319 -2.6365 -2.6360 -2.4877 -2.4872 -2.2681 -2.2679 -2.1892 -2.1890 -2.1238 -2.1238 -1.9968 -1.9967 -1.9538 -1.9535 -1.9241 -1.9239 -1.8078 -1.8078 -1.7597 -1.7597 4.6966 4.7093 4.8226 4.8417 4.9912 4.9914 5.3324 5.3506 5.6374 5.6565 5.9481 5.9540 6.1256 6.1482 6.1963 6.2033 6.3547 6.3576 6.4421 6.4443 6.5523 6.5792 6.6051 6.6240 6.7030 6.7245 6.7358 6.7427 6.8420 6.8624 6.9135 6.9310 7.0866 7.0966 7.2207 7.2371 7.5633 7.5801 7.6071 7.6285 7.6306 7.6450 7.6743 7.6845 7.8573 7.8774 7.9295 7.9779 8.0901 8.1034 8.1200 8.1563 8.2516 8.2576 8.3950 8.4250 8.4308 8.4715 8.4886 8.5296 8.5965 8.6141 8.8668 8.9018 8.9193 8.9374 9.1438 9.1500 9.2199 9.2499 9.3956 9.4035 9.4307 9.4409 9.5490 9.5553 9.5980 9.6181 9.7709 9.8201 9.8391 9.8511 9.9286 9.9363 10.0099 10.0181 10.2676 10.2728 10.3052 10.3192 10.4908 10.5020 10.6533 10.6708 10.8991 10.9061 11.0062 11.0196 11.1683 11.1764 11.1878 11.1944 11.4523 11.4698 12.5393 12.5395 12.6512 12.6513 13.1023 13.1068 13.1253 13.1273 13.2032 13.2167 13.2733 13.2769 13.3426 13.3472 13.3624 13.3628 13.3937 13.4131 13.4592 13.4769 13.5492 13.5594 13.7198 13.7389 13.8458 13.8534 13.8935 13.9188 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 0.9991 0.9977 0.0078 0.0043 0.0019 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.1607 ( 14578 PWs) bands (ev): -44.0367 -44.0367 -44.0366 -44.0366 -44.0286 -44.0286 -44.0285 -44.0285 -44.0160 -44.0160 -44.0159 -44.0159 -21.6573 -21.6573 -21.6504 -21.6504 -21.6404 -21.6404 -21.6294 -21.6294 -21.6095 -21.6095 -21.6054 -21.6054 -19.6322 -19.6322 -19.6263 -19.6263 -19.5897 -19.5897 -19.5873 -19.5873 -19.5643 -19.5643 -19.5617 -19.5617 -19.5133 -19.5133 -19.5055 -19.5055 -19.5004 -19.5004 -19.4980 -19.4980 -19.4634 -19.4634 -19.4549 -19.4549 -3.1099 -3.1098 -2.9314 -2.9312 -2.5499 -2.5495 -2.4213 -2.4199 -2.2943 -2.2930 -2.1090 -2.1085 -2.0598 -2.0581 -2.0492 -2.0474 -2.0175 -2.0173 -1.8702 -1.8689 -1.8597 -1.8586 -1.7880 -1.7880 4.7705 4.7811 4.8256 4.8376 5.1181 5.1227 5.4103 5.4251 5.6319 5.6460 5.7622 5.7757 5.9359 5.9374 6.0117 6.0242 6.1967 6.2003 6.2816 6.2929 6.5118 6.5176 6.5630 6.5718 6.8184 6.8264 6.8618 6.8845 6.9547 6.9794 7.0988 7.1063 7.3186 7.3416 7.4363 7.4626 7.5582 7.5607 7.5892 7.6298 7.6528 7.6771 7.7456 7.7597 7.8106 7.8325 7.8830 7.8936 8.0172 8.0503 8.1358 8.1605 8.1841 8.2093 8.2590 8.3186 8.4379 8.4574 8.4816 8.4884 8.6962 8.7193 8.9092 8.9503 8.9909 9.0262 9.0377 9.0983 9.2311 9.2543 9.3226 9.3494 9.4612 9.4978 9.5494 9.5758 9.5964 9.6149 9.7365 9.7541 9.8023 9.8288 9.8924 9.9151 9.9643 9.9772 10.1664 10.1751 10.3418 10.3715 10.4516 10.5103 10.7265 10.7754 10.8682 10.8842 10.9757 10.9885 11.0869 11.0970 11.2601 11.2764 11.3701 11.3773 12.6814 12.6930 12.7810 12.7937 13.0041 13.0087 13.1039 13.1083 13.1943 13.2038 13.2134 13.2374 13.3077 13.3350 13.3499 13.3668 13.4269 13.4378 13.4891 13.5039 13.5931 13.6017 13.6729 13.6906 13.7612 13.7756 13.7980 13.8104 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 0.9999 0.9998 0.7559 0.5972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 14593 PWs) bands (ev): -44.0385 -44.0385 -44.0384 -44.0384 -44.0272 -44.0272 -44.0272 -44.0272 -44.0156 -44.0156 -44.0156 -44.0156 -21.6553 -21.6552 -21.6545 -21.6545 -21.6411 -21.6411 -21.6397 -21.6397 -21.6008 -21.6008 -21.6007 -21.6007 -19.6167 -19.6167 -19.6153 -19.6153 -19.6075 -19.6074 -19.6062 -19.6062 -19.5589 -19.5589 -19.5587 -19.5586 -19.5184 -19.5183 -19.5145 -19.5145 -19.5077 -19.5076 -19.5048 -19.5048 -19.4444 -19.4444 -19.4443 -19.4443 -3.3094 -3.3094 -2.8509 -2.8509 -2.6251 -2.6247 -2.2793 -2.2788 -2.2758 -2.2747 -2.0681 -2.0678 -2.0619 -2.0599 -2.0202 -2.0176 -2.0012 -2.0008 -1.9896 -1.9891 -1.7601 -1.7590 -1.7549 -1.7539 4.6415 4.6458 4.9284 4.9366 5.2799 5.2844 5.3913 5.4043 5.4513 5.4759 5.7246 5.7672 5.8542 5.8871 6.1677 6.1700 6.2196 6.2220 6.3300 6.3559 6.5239 6.5241 6.5337 6.5419 6.7374 6.7627 6.7830 6.7831 6.8307 6.8628 6.9991 7.0047 7.2625 7.2739 7.3379 7.3562 7.3963 7.4056 7.6090 7.6441 7.7285 7.7379 7.7942 7.8200 7.8301 7.8673 7.8760 7.9518 8.0992 8.1299 8.1523 8.1558 8.3201 8.3662 8.4215 8.4437 8.4504 8.4886 8.6090 8.6197 8.6413 8.6631 8.7185 8.7214 8.8316 8.8330 8.9433 8.9951 9.2400 9.2520 9.3844 9.3939 9.4334 9.4350 9.5875 9.5959 9.6162 9.6334 9.6543 9.6595 9.8481 9.8485 9.9058 9.9217 9.9684 9.9794 10.3071 10.3393 10.4446 10.4700 10.4912 10.5557 10.6671 10.6736 10.8942 10.9013 11.0183 11.0214 11.1840 11.1900 11.2129 11.2333 11.4300 11.4447 12.6401 12.6450 12.8458 12.8584 12.9948 12.9981 13.1056 13.1067 13.1746 13.1755 13.3671 13.3701 13.3900 13.3917 13.5039 13.5194 13.5231 13.5498 13.6663 13.6677 13.6713 13.6909 13.8262 13.8469 13.8551 13.8709 13.9051 13.9120 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 0.9979 0.9974 0.0025 0.0016 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1607 ( 14591 PWs) bands (ev): -44.0385 -44.0385 -44.0384 -44.0384 -44.0272 -44.0272 -44.0272 -44.0272 -44.0156 -44.0156 -44.0156 -44.0156 -21.6552 -21.6552 -21.6545 -21.6545 -21.6411 -21.6411 -21.6397 -21.6397 -21.6007 -21.6007 -21.6007 -21.6007 -19.6167 -19.6167 -19.6153 -19.6153 -19.6075 -19.6074 -19.6062 -19.6062 -19.5588 -19.5588 -19.5587 -19.5587 -19.5184 -19.5183 -19.5145 -19.5145 -19.5077 -19.5076 -19.5048 -19.5048 -19.4444 -19.4444 -19.4443 -19.4443 -3.2417 -3.2417 -3.0520 -3.0519 -2.3942 -2.3930 -2.2555 -2.2477 -2.2425 -2.2402 -2.1822 -2.1722 -2.1556 -2.1506 -2.0916 -2.0911 -1.9076 -1.9071 -1.8933 -1.8929 -1.8014 -1.8006 -1.7923 -1.7917 4.7901 4.7956 4.9387 4.9459 5.3635 5.3741 5.3793 5.3795 5.4835 5.4917 5.7079 5.7158 5.7780 5.8067 5.8878 5.9045 5.9955 6.0115 6.1183 6.1281 6.5131 6.5198 6.5458 6.5505 6.7926 6.8054 6.9301 6.9424 6.9935 7.0016 7.1076 7.1238 7.3966 7.4230 7.4463 7.4744 7.5516 7.5963 7.6235 7.6361 7.6950 7.7290 7.7687 7.7872 7.8147 7.8234 7.8695 7.9116 7.9771 8.0184 8.0958 8.1076 8.2927 8.3140 8.4262 8.4386 8.5714 8.5957 8.6243 8.6646 8.7219 8.7530 8.7655 8.7820 8.8435 8.8616 8.9359 8.9534 9.1350 9.1834 9.2553 9.2860 9.4357 9.4783 9.5067 9.5843 9.6159 9.6291 9.6497 9.6742 9.8123 9.8410 9.9204 9.9328 10.0070 10.0532 10.0898 10.1581 10.3545 10.3996 10.4908 10.5283 10.7689 10.8230 10.8557 10.8798 10.9886 11.0412 11.1111 11.1440 11.2837 11.2926 11.3751 11.3800 12.7700 12.7732 12.9300 12.9362 13.1075 13.1100 13.1230 13.1306 13.2222 13.2299 13.2943 13.2976 13.3617 13.3672 13.4450 13.4578 13.4911 13.5060 13.5636 13.5736 13.5926 13.6084 13.6400 13.6533 13.8309 13.8328 13.9060 13.9096 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 0.9998 0.9889 0.3441 0.0446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 14580 PWs) bands (ev): -44.0335 -44.0335 -44.0334 -44.0334 -44.0306 -44.0306 -44.0305 -44.0305 -44.0173 -44.0173 -44.0172 -44.0172 -21.6456 -21.6456 -21.6456 -21.6456 -21.6306 -21.6305 -21.6299 -21.6299 -21.6206 -21.6206 -21.6203 -21.6203 -19.6174 -19.6174 -19.6173 -19.6173 -19.5865 -19.5864 -19.5864 -19.5863 -19.5828 -19.5827 -19.5824 -19.5823 -19.4981 -19.4981 -19.4966 -19.4965 -19.4882 -19.4882 -19.4881 -19.4881 -19.4778 -19.4777 -19.4762 -19.4761 -2.8421 -2.8414 -2.7887 -2.7878 -2.4375 -2.4352 -2.4348 -2.4323 -2.4121 -2.4074 -2.2946 -2.2934 -2.2810 -2.2791 -2.1255 -2.1253 -2.0604 -2.0604 -1.8631 -1.8622 -1.8610 -1.8601 -1.7818 -1.7818 4.8685 4.8731 4.8757 4.8815 5.1686 5.1720 5.4081 5.4123 5.7242 5.7444 5.9492 6.0013 6.0226 6.0340 6.2050 6.2184 6.3200 6.3735 6.4042 6.4132 6.4274 6.4527 6.4537 6.4785 6.5107 6.5485 6.5664 6.5959 6.8220 6.8744 6.9118 6.9166 7.1486 7.2257 7.2290 7.2655 7.6166 7.6346 7.6708 7.6968 7.7626 7.7680 7.8248 7.8286 7.8602 7.8937 7.9408 7.9607 7.9915 7.9920 8.0296 8.0414 8.2507 8.2637 8.2822 8.2937 8.5768 8.5976 8.7206 8.7261 8.7983 8.8101 8.8948 8.9169 9.1366 9.1422 9.1990 9.2286 9.2404 9.2486 9.4014 9.4500 9.5002 9.5230 9.5573 9.6095 9.6686 9.6708 9.6995 9.7409 9.7713 9.7911 9.8955 9.9189 10.0437 10.0788 10.0915 10.0978 10.1774 10.1969 10.2146 10.2610 10.7206 10.7311 10.7407 10.7582 11.0015 11.0016 11.0903 11.0950 11.1128 11.1145 11.3201 11.3243 12.6111 12.6121 12.7241 12.7288 12.9708 12.9763 13.0771 13.0906 13.1296 13.1338 13.1861 13.2002 13.3473 13.3488 13.3735 13.3883 13.4042 13.4161 13.4499 13.4582 13.5104 13.5288 13.7923 13.8149 13.8354 13.8411 13.9047 13.9163 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 0.9994 0.9994 0.7081 0.6321 0.3165 0.2908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.1607 ( 14583 PWs) bands (ev): -44.0335 -44.0335 -44.0334 -44.0334 -44.0305 -44.0305 -44.0305 -44.0305 -44.0173 -44.0173 -44.0172 -44.0172 -21.6456 -21.6456 -21.6456 -21.6455 -21.6306 -21.6305 -21.6299 -21.6299 -21.6206 -21.6206 -21.6204 -21.6203 -19.6174 -19.6173 -19.6173 -19.6173 -19.5865 -19.5864 -19.5864 -19.5863 -19.5827 -19.5827 -19.5824 -19.5824 -19.4981 -19.4981 -19.4966 -19.4965 -19.4882 -19.4882 -19.4881 -19.4881 -19.4778 -19.4777 -19.4762 -19.4761 -2.7945 -2.7922 -2.7514 -2.7474 -2.6133 -2.6081 -2.5770 -2.5737 -2.3328 -2.3326 -2.2379 -2.2378 -2.1315 -2.1309 -2.1094 -2.1089 -1.9449 -1.9434 -1.9379 -1.9372 -1.9302 -1.9293 -1.8260 -1.8260 4.9078 4.9092 4.9304 4.9315 5.2684 5.2700 5.4871 5.4933 5.6653 5.6763 5.8595 5.8677 5.9192 5.9370 6.0818 6.1009 6.1797 6.1876 6.2510 6.2616 6.3211 6.3394 6.3478 6.3557 6.6754 6.6843 6.7149 6.7346 6.9956 7.0194 7.0783 7.0817 7.2345 7.2465 7.2822 7.2896 7.5662 7.5712 7.6674 7.6677 7.7155 7.7313 7.7531 7.7667 7.9538 7.9584 8.0171 8.0239 8.0535 8.0894 8.1142 8.1400 8.2192 8.2312 8.3129 8.3471 8.6426 8.6871 8.7502 8.7658 8.7697 8.7976 8.9443 8.9713 9.0959 9.1170 9.1629 9.1869 9.2274 9.2813 9.3241 9.3445 9.4708 9.4931 9.5509 9.5877 9.6072 9.6507 9.6935 9.7147 9.8022 9.8177 9.8443 9.8978 9.9468 9.9639 10.0175 10.0577 10.1801 10.1927 10.2596 10.2853 10.7114 10.7304 10.7591 10.7643 10.9975 11.0018 11.0456 11.0558 11.1365 11.1422 11.2265 11.2291 12.7041 12.7126 12.8239 12.8393 13.0165 13.0358 13.0793 13.0900 13.1259 13.1398 13.1715 13.1832 13.2006 13.2190 13.2946 13.3095 13.3625 13.3757 13.4062 13.4121 13.4669 13.4777 13.5780 13.5837 13.9073 13.9102 14.0679 14.0811 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 0.9995 0.9994 0.9848 0.9684 0.0750 0.0505 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.1607 ( 14642 PWs) bands (ev): -44.0431 -44.0431 -44.0430 -44.0430 -44.0248 -44.0248 -44.0248 -44.0248 -44.0138 -44.0138 -44.0136 -44.0136 -21.6670 -21.6670 -21.6647 -21.6647 -21.6461 -21.6461 -21.6431 -21.6431 -21.5855 -21.5855 -21.5849 -21.5849 -19.6245 -19.6245 -19.6148 -19.6148 -19.6037 -19.6037 -19.5941 -19.5941 -19.5495 -19.5495 -19.5489 -19.5489 -19.5423 -19.5423 -19.5368 -19.5368 -19.5337 -19.5337 -19.5294 -19.5294 -19.4103 -19.4103 -19.4089 -19.4089 -3.5286 -3.5286 -3.3202 -3.3202 -2.5246 -2.5245 -2.2126 -2.2123 -2.0747 -2.0745 -2.0047 -2.0044 -1.9955 -1.9950 -1.9433 -1.9431 -1.8187 -1.8186 -1.7979 -1.7977 -1.7481 -1.7479 -1.7455 -1.7454 4.6117 4.6167 4.9910 5.0122 5.3613 5.3945 5.4974 5.5186 5.5369 5.5535 5.6603 5.6821 5.7045 5.7083 5.7501 5.7866 5.8112 5.8343 5.8607 5.8659 6.4591 6.4660 6.5689 6.5773 6.7326 6.7518 6.8769 6.8881 6.9877 7.0211 7.1177 7.1357 7.2445 7.2758 7.3203 7.3459 7.4051 7.4217 7.4280 7.4419 7.5623 7.6306 7.7322 7.7708 7.8002 7.8256 7.9113 7.9147 7.9364 7.9482 8.1363 8.1474 8.1853 8.1937 8.5110 8.5289 8.5705 8.5748 8.6160 8.6352 8.7554 8.7812 8.8284 8.8748 8.8940 8.9230 8.9755 9.0058 9.0515 9.0947 9.2193 9.2450 9.4842 9.5071 9.5570 9.5883 9.6008 9.6123 9.6316 9.6647 9.8660 9.8784 9.9475 9.9771 10.1409 10.1455 10.2747 10.2915 10.3888 10.4039 10.6369 10.6503 10.9187 10.9874 11.0371 11.0838 11.1652 11.2395 11.2868 11.3466 11.5254 11.5298 11.6438 11.6450 12.8932 12.8978 12.9679 12.9743 13.0344 13.0372 13.0827 13.0879 13.1687 13.1714 13.2488 13.2517 13.3857 13.4222 13.4745 13.5371 13.5795 13.6111 13.6293 13.6780 13.6785 13.7011 13.7318 13.7586 13.8351 13.8599 13.9516 13.9617 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 0.9998 0.9918 0.7957 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1607 ( 14578 PWs) bands (ev): -44.0367 -44.0367 -44.0366 -44.0366 -44.0286 -44.0286 -44.0285 -44.0285 -44.0160 -44.0160 -44.0159 -44.0159 -21.6573 -21.6573 -21.6504 -21.6504 -21.6404 -21.6404 -21.6294 -21.6294 -21.6095 -21.6095 -21.6054 -21.6054 -19.6322 -19.6322 -19.6263 -19.6263 -19.5897 -19.5897 -19.5873 -19.5873 -19.5643 -19.5643 -19.5617 -19.5617 -19.5133 -19.5133 -19.5055 -19.5055 -19.5004 -19.5004 -19.4980 -19.4980 -19.4634 -19.4634 -19.4549 -19.4549 -3.1099 -3.1098 -2.9314 -2.9312 -2.5499 -2.5495 -2.4213 -2.4199 -2.2943 -2.2930 -2.1090 -2.1085 -2.0598 -2.0581 -2.0492 -2.0474 -2.0175 -2.0173 -1.8702 -1.8689 -1.8597 -1.8586 -1.7880 -1.7880 4.7705 4.7811 4.8256 4.8376 5.1181 5.1227 5.4103 5.4251 5.6319 5.6460 5.7622 5.7757 5.9359 5.9374 6.0117 6.0242 6.1967 6.2003 6.2816 6.2929 6.5118 6.5176 6.5630 6.5718 6.8184 6.8264 6.8618 6.8845 6.9547 6.9794 7.0988 7.1063 7.3186 7.3416 7.4363 7.4626 7.5582 7.5607 7.5892 7.6298 7.6528 7.6771 7.7456 7.7597 7.8106 7.8325 7.8830 7.8936 8.0172 8.0503 8.1358 8.1605 8.1841 8.2093 8.2590 8.3186 8.4379 8.4574 8.4816 8.4884 8.6962 8.7193 8.9092 8.9503 8.9909 9.0262 9.0377 9.0983 9.2311 9.2543 9.3226 9.3494 9.4612 9.4978 9.5494 9.5758 9.5964 9.6149 9.7365 9.7541 9.8023 9.8288 9.8924 9.9151 9.9643 9.9772 10.1664 10.1751 10.3418 10.3715 10.4516 10.5103 10.7265 10.7754 10.8682 10.8842 10.9757 10.9885 11.0869 11.0970 11.2601 11.2764 11.3701 11.3773 12.6814 12.6930 12.7810 12.7937 13.0041 13.0087 13.1039 13.1083 13.1943 13.2038 13.2134 13.2374 13.3077 13.3350 13.3499 13.3668 13.4269 13.4378 13.4891 13.5038 13.5931 13.6017 13.6729 13.6906 13.7612 13.7757 13.7980 13.8104 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 0.9999 0.9998 0.7559 0.5972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.1023 ev ! total energy = -1160.43670132 Ry Harris-Foulkes estimate = -1160.43670132 Ry estimated scf accuracy < 2.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -338.96411040 Ry hartree contribution = 263.95127047 Ry xc contribution = -273.40706127 Ry ewald contribution = -812.01598043 Ry smearing contrib. (-TS) = -0.00081970 Ry convergence has been achieved in 18 iterations Writing output data file Nb3NiSe6.save init_run : 12.58s CPU 8.62s WALL ( 1 calls) electrons : 494.34s CPU 371.56s WALL ( 1 calls) Called by init_run: wfcinit : 11.02s CPU 7.69s WALL ( 1 calls) potinit : 0.22s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 392.45s CPU 318.02s WALL ( 18 calls) sum_band : 91.56s CPU 47.78s WALL ( 18 calls) v_of_rho : 0.36s CPU 0.19s WALL ( 19 calls) v_h : 0.03s CPU 0.01s WALL ( 19 calls) v_xc : 0.33s CPU 0.18s WALL ( 19 calls) newd : 9.65s CPU 5.35s WALL ( 19 calls) mix_rho : 0.38s CPU 0.19s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.78s CPU 0.41s WALL ( 444 calls) cegterg : 382.61s CPU 312.86s WALL ( 216 calls) Called by sum_band: sum_band:bec : 8.74s CPU 4.45s WALL ( 216 calls) addusdens : 3.05s CPU 1.97s WALL ( 18 calls) Called by *egterg: h_psi : 241.38s CPU 171.50s WALL ( 1052 calls) s_psi : 15.92s CPU 14.93s WALL ( 1052 calls) g_psi : 0.15s CPU 0.17s WALL ( 824 calls) cdiaghg : 99.22s CPU 99.42s WALL ( 1040 calls) cegterg:over : 12.85s CPU 12.82s WALL ( 824 calls) cegterg:upda : 9.23s CPU 9.20s WALL ( 824 calls) cegterg:last : 3.48s CPU 3.45s WALL ( 216 calls) cdiaghg:chol : 4.10s CPU 4.12s WALL ( 1040 calls) cdiaghg:inve : 3.48s CPU 3.52s WALL ( 1040 calls) cdiaghg:para : 7.58s CPU 7.74s WALL ( 2080 calls) Called by h_psi: h_psi:vloc : 208.61s CPU 143.36s WALL ( 1052 calls) h_psi:vnl : 32.16s CPU 27.73s WALL ( 1052 calls) add_vuspsi : 15.00s CPU 13.23s WALL ( 1052 calls) General routines calbec : 30.69s CPU 21.40s WALL ( 1268 calls) fft : 1.54s CPU 0.83s WALL ( 573 calls) ffts : 0.27s CPU 0.13s WALL ( 148 calls) fftw : 264.38s CPU 171.22s WALL ( 541176 calls) interpolate : 0.50s CPU 0.27s WALL ( 148 calls) Parallel routines fft_scatter : 187.78s CPU 129.47s WALL ( 541897 calls) PWSCF : 8m38.56s CPU 6m38.86s WALL This run was terminated on: 17:19:35 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=