Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:51:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 91 35 10 7403 1831 276 Max 92 36 11 7412 1854 283 Sum 3295 1285 367 266671 66341 9971 bravais-lattice index = 14 lattice parameter (alat) = 10.6259 a.u. unit-cell volume = 1809.2157 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 10.625929 celldm(2)= 1.000000 celldm(3)= 1.741241 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 1.741241 ) 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 0.574303 ) PseudoPot. # 1 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. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 K 9.00 39.09830 K( 1.00) Au 11.00 196.96660 Au( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1914343), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1914343), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1914343), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1914343), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1914343), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1914343), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1914343), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1914343), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1914343), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1914343), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 266671 G-vectors FFT dimensions: ( 72, 72, 125) Smooth grid: 66341 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.06 Mb ( 470, 148) NL pseudopotentials 1.46 Mb ( 235, 408) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.06 Mb ( 7407) G-vector shells 0.03 Mb ( 3430) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.25 Mb ( 470, 592) Each subspace H/S matrix 0.33 Mb ( 148, 148) Each matrix 1.84 Mb ( 408, 2, 148) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 123.92380, renormalised to 124.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 55.1 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.26E-04, avg # of iterations = 5.2 total cpu time spent up to now is 40.6 secs total energy = -915.74314236 Ry Harris-Foulkes estimate = -916.29022536 Ry estimated scf accuracy < 0.78492050 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-04, avg # of iterations = 3.2 total cpu time spent up to now is 56.5 secs total energy = -915.94470833 Ry Harris-Foulkes estimate = -916.31335640 Ry estimated scf accuracy < 0.69695608 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-04, avg # of iterations = 2.5 total cpu time spent up to now is 69.2 secs total energy = -916.08046171 Ry Harris-Foulkes estimate = -916.08395509 Ry estimated scf accuracy < 0.00694787 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.60E-06, avg # of iterations = 9.9 total cpu time spent up to now is 92.8 secs total energy = -916.08967583 Ry Harris-Foulkes estimate = -916.09121651 Ry estimated scf accuracy < 0.00355302 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-06, avg # of iterations = 3.8 total cpu time spent up to now is 106.2 secs total energy = -916.09002159 Ry Harris-Foulkes estimate = -916.09033365 Ry estimated scf accuracy < 0.00073363 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-07, avg # of iterations = 2.2 total cpu time spent up to now is 118.4 secs total energy = -916.09012233 Ry Harris-Foulkes estimate = -916.09017751 Ry estimated scf accuracy < 0.00013008 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 3.0 total cpu time spent up to now is 132.0 secs total energy = -916.09014585 Ry Harris-Foulkes estimate = -916.09015805 Ry estimated scf accuracy < 0.00002510 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 4.0 total cpu time spent up to now is 148.5 secs total energy = -916.09015133 Ry Harris-Foulkes estimate = -916.09016572 Ry estimated scf accuracy < 0.00005477 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 2.2 total cpu time spent up to now is 160.1 secs total energy = -916.09015816 Ry Harris-Foulkes estimate = -916.09015861 Ry estimated scf accuracy < 0.00000115 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-10, avg # of iterations = 3.8 total cpu time spent up to now is 174.6 secs total energy = -916.09015833 Ry Harris-Foulkes estimate = -916.09015842 Ry estimated scf accuracy < 0.00000021 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 2.0 total cpu time spent up to now is 185.9 secs total energy = -916.09015835 Ry Harris-Foulkes estimate = -916.09015836 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-11, avg # of iterations = 4.0 total cpu time spent up to now is 202.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8187 PWs) bands (ev): -19.8690 -19.8690 -19.8539 -19.8539 -19.7785 -19.7785 -19.7638 -19.7638 -3.7221 -3.7221 -3.7142 -3.7142 -3.5767 -3.5767 -3.5141 -3.5141 -3.4981 -3.4981 -3.4542 -3.4542 -3.4143 -3.4143 -3.2790 -3.2790 -3.2466 -3.2466 -3.1932 -3.1932 -3.1818 -3.1818 -3.1613 -3.1613 2.6434 2.6434 3.2511 3.2511 4.2232 4.2232 4.6163 4.6163 4.6251 4.6251 4.7063 4.7063 4.7335 4.7335 4.7380 4.7380 5.0242 5.0242 5.1997 5.1997 5.2347 5.2347 5.2392 5.2392 5.3065 5.3065 5.4054 5.4054 5.4207 5.4207 5.5185 5.5185 5.8075 5.8075 5.9979 5.9979 6.4849 6.4849 6.5102 6.5102 6.6055 6.6055 6.6807 6.6807 6.8199 6.8199 7.0379 7.0379 7.1094 7.1094 7.2325 7.2325 7.2360 7.2360 7.3622 7.3622 7.4250 7.4250 7.5207 7.5207 7.6952 7.6952 7.7073 7.7073 7.7114 7.7114 7.7503 7.7503 7.9615 7.9615 8.0252 8.0252 8.0567 8.0567 8.2996 8.2996 8.3767 8.3767 8.6398 8.6398 8.7820 8.7820 9.2263 9.2263 9.2683 9.2683 10.0012 10.0012 10.8695 10.8695 11.0463 11.0463 11.5836 11.5836 11.8927 11.8927 11.9294 11.9294 12.3903 12.3903 12.4176 12.4176 12.4393 12.4393 12.5752 12.5752 12.9659 12.9659 13.4348 13.4348 13.7514 13.7514 14.3115 14.3116 15.2187 15.2192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1914 ( 8264 PWs) bands (ev): -19.8658 -19.8658 -19.8583 -19.8583 -19.7743 -19.7743 -19.7671 -19.7671 -3.7206 -3.7206 -3.7169 -3.7169 -3.5531 -3.5531 -3.5103 -3.5103 -3.5023 -3.5023 -3.5000 -3.5000 -3.3677 -3.3677 -3.3112 -3.3112 -3.2280 -3.2280 -3.2046 -3.2046 -3.1766 -3.1766 -3.1664 -3.1664 2.7754 2.7754 3.0708 3.0708 4.3855 4.3855 4.6292 4.6292 4.6479 4.6479 4.6538 4.6538 4.7010 4.7010 4.7640 4.7640 4.9509 4.9509 5.1767 5.1767 5.2589 5.2589 5.2834 5.2834 5.3330 5.3330 5.3741 5.3741 5.4263 5.4263 5.5290 5.5290 5.5649 5.5649 5.7122 5.7122 6.4439 6.4439 6.4576 6.4576 6.8805 6.8805 6.8927 6.8927 6.8950 6.8950 7.0461 7.0461 7.1812 7.1812 7.3106 7.3106 7.3136 7.3136 7.3567 7.3567 7.5072 7.5072 7.5082 7.5082 7.5611 7.5611 7.6619 7.6619 7.8291 7.8291 7.9257 7.9257 7.9326 7.9326 8.1348 8.1348 8.1424 8.1424 8.2668 8.2668 8.4613 8.4613 8.4707 8.4707 8.6427 8.6427 9.2383 9.2383 9.2572 9.2572 9.3627 9.3627 10.9293 10.9293 10.9986 10.9986 11.7697 11.7697 11.9195 11.9195 11.9332 11.9332 12.1520 12.1520 12.4945 12.4945 12.5351 12.5351 12.5724 12.5724 12.7966 12.7966 13.7968 13.7968 14.0699 14.0699 14.5981 14.5982 14.7773 14.7775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 8277 PWs) bands (ev): -19.8636 -19.8636 -19.8486 -19.8486 -19.7838 -19.7838 -19.7693 -19.7693 -3.7189 -3.7189 -3.7163 -3.7163 -3.6041 -3.6041 -3.5508 -3.5508 -3.4782 -3.4782 -3.4508 -3.4508 -3.3850 -3.3850 -3.2987 -3.2987 -3.2379 -3.2379 -3.1957 -3.1957 -3.1803 -3.1803 -3.1507 -3.1507 2.8396 2.8396 3.4438 3.4438 4.2826 4.2826 4.6553 4.6553 4.7512 4.7512 4.7650 4.7650 4.8651 4.8651 4.8716 4.8716 5.0799 5.0799 5.2183 5.2183 5.2736 5.2736 5.2928 5.2928 5.3305 5.3305 5.4108 5.4108 5.4374 5.4374 5.5398 5.5398 5.7901 5.7901 6.0054 6.0054 6.5089 6.5089 6.5845 6.5845 6.5949 6.5949 6.6515 6.6515 6.8080 6.8080 6.9379 6.9379 7.0496 7.0496 7.1565 7.1565 7.2152 7.2152 7.2668 7.2668 7.3595 7.3595 7.4408 7.4408 7.5077 7.5077 7.6802 7.6802 7.7000 7.7000 7.7556 7.7556 7.7938 7.7938 7.9556 7.9556 8.0558 8.0558 8.2492 8.2492 8.5126 8.5126 8.5421 8.5421 8.6280 8.6280 8.8591 8.8591 8.9300 8.9300 9.2540 9.2540 9.8625 9.8625 11.3772 11.3772 11.5507 11.5507 11.6725 11.6725 11.8214 11.8214 12.0696 12.0696 12.2138 12.2138 12.4844 12.4844 13.1703 13.1703 13.6100 13.6100 14.0910 14.0910 14.6543 14.6543 14.8078 14.8078 15.0564 15.0565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1914 ( 8307 PWs) bands (ev): -19.8604 -19.8604 -19.8529 -19.8529 -19.7797 -19.7797 -19.7725 -19.7725 -3.7179 -3.7179 -3.7166 -3.7166 -3.5891 -3.5891 -3.5618 -3.5618 -3.4767 -3.4767 -3.4654 -3.4654 -3.3589 -3.3589 -3.3185 -3.3185 -3.2278 -3.2278 -3.2085 -3.2085 -3.1706 -3.1706 -3.1569 -3.1569 2.9667 2.9667 3.2575 3.2575 4.4498 4.4498 4.6709 4.6709 4.7038 4.7038 4.7908 4.7908 4.8030 4.8030 4.8796 4.8796 5.0634 5.0634 5.2514 5.2514 5.2772 5.2772 5.3148 5.3148 5.3416 5.3416 5.3898 5.3898 5.4552 5.4552 5.5293 5.5293 5.6145 5.6145 5.6991 5.6991 6.4612 6.4612 6.4724 6.4724 6.8212 6.8212 6.8598 6.8598 6.9052 6.9052 7.0110 7.0110 7.0850 7.0850 7.1516 7.1516 7.2712 7.2712 7.2849 7.2849 7.4129 7.4129 7.4466 7.4466 7.5221 7.5221 7.6494 7.6494 7.7656 7.7656 7.7961 7.7961 7.8161 7.8161 8.0056 8.0056 8.0888 8.0888 8.2194 8.2194 8.3885 8.3885 8.4743 8.4743 8.7638 8.7638 8.8695 8.8695 8.9010 8.9010 9.1601 9.1601 9.8117 9.8117 10.4292 10.4292 11.6240 11.6240 11.7426 11.7426 11.9836 11.9836 12.0365 12.0365 12.5815 12.5815 12.8919 12.8919 13.1580 13.1580 13.5325 13.5325 14.2985 14.2985 14.3643 14.3643 14.7789 14.7789 14.9110 14.9110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 8299 PWs) bands (ev): -19.8495 -19.8495 -19.8349 -19.8349 -19.7975 -19.7975 -19.7831 -19.7831 -3.7196 -3.7196 -3.7043 -3.7043 -3.6533 -3.6533 -3.6065 -3.6065 -3.4820 -3.4820 -3.4234 -3.4234 -3.3678 -3.3678 -3.3020 -3.3020 -3.2336 -3.2336 -3.1871 -3.1871 -3.1664 -3.1664 -3.1409 -3.1409 3.3144 3.3144 3.8997 3.8997 4.4132 4.4132 4.7328 4.7328 4.9156 4.9156 5.0809 5.0809 5.1175 5.1175 5.1346 5.1346 5.2569 5.2569 5.3128 5.3128 5.3377 5.3377 5.3768 5.3768 5.4330 5.4330 5.5155 5.5155 5.5925 5.5925 5.6221 5.6221 5.7553 5.7553 6.0009 6.0009 6.4494 6.4494 6.5426 6.5426 6.6011 6.6011 6.6578 6.6578 6.7167 6.7167 6.8019 6.8019 6.9128 6.9128 6.9805 6.9805 7.0286 7.0286 7.2025 7.2025 7.2260 7.2260 7.2759 7.2759 7.3803 7.3803 7.3941 7.3941 7.4527 7.4527 7.5663 7.5663 7.6032 7.6032 7.7694 7.7694 7.7969 7.7969 7.8961 7.8961 7.9043 7.9043 8.1140 8.1140 8.2520 8.2520 8.4120 8.4120 8.7170 8.7170 8.9446 8.9446 9.0089 9.0089 11.3086 11.3086 11.5189 11.5189 11.6358 11.6358 11.8293 11.8293 12.0272 12.0272 12.2252 12.2252 12.7450 12.7450 13.6690 13.6690 14.4650 14.4650 14.6062 14.6062 14.8748 14.8748 15.1014 15.1014 15.5565 15.5565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1914 ( 8319 PWs) bands (ev): -19.8465 -19.8465 -19.8394 -19.8394 -19.7930 -19.7930 -19.7861 -19.7861 -3.7137 -3.7137 -3.7061 -3.7061 -3.6426 -3.6426 -3.6189 -3.6189 -3.4731 -3.4731 -3.4467 -3.4467 -3.3451 -3.3451 -3.3148 -3.3148 -3.2215 -3.2215 -3.1983 -3.1983 -3.1598 -3.1598 -3.1471 -3.1471 3.4262 3.4262 3.6977 3.6977 4.5833 4.5833 4.7349 4.7349 4.8921 4.8921 5.0068 5.0068 5.1320 5.1320 5.1940 5.1940 5.2564 5.2564 5.3205 5.3205 5.3698 5.3698 5.4069 5.4069 5.4472 5.4472 5.4923 5.4923 5.5740 5.5740 5.5955 5.5955 5.6737 5.6737 5.7518 5.7518 6.4625 6.4625 6.5159 6.5159 6.6626 6.6626 6.7119 6.7119 6.7320 6.7320 6.8173 6.8173 6.9285 6.9285 7.0202 7.0202 7.0781 7.0781 7.1525 7.1525 7.2336 7.2336 7.3167 7.3167 7.3680 7.3680 7.4558 7.4558 7.5625 7.5625 7.5884 7.5884 7.6869 7.6869 7.7684 7.7684 7.7921 7.7921 7.8525 7.8525 8.0048 8.0048 8.1531 8.1531 8.2035 8.2035 8.4458 8.4458 8.5254 8.5254 8.6453 8.6453 9.4560 9.4560 10.6545 10.6545 11.4929 11.4929 11.6022 11.6022 11.7046 11.7046 11.8382 11.8382 12.6069 12.6069 13.2602 13.2602 13.6405 13.6405 14.0967 14.0967 14.6302 14.6302 15.1130 15.1130 15.3676 15.3676 15.4988 15.4988 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 0.2407 0.2407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8324 PWs) bands (ev): -19.8383 -19.8383 -19.8238 -19.8238 -19.8085 -19.8085 -19.7942 -19.7942 -3.7045 -3.7045 -3.6989 -3.6989 -3.6895 -3.6895 -3.6331 -3.6331 -3.4908 -3.4908 -3.3984 -3.3984 -3.3862 -3.3862 -3.2844 -3.2844 -3.2380 -3.2380 -3.1740 -3.1740 -3.1510 -3.1510 -3.1463 -3.1463 3.6180 3.6180 4.1523 4.1523 4.4816 4.4816 4.7980 4.7980 5.1554 5.1554 5.1628 5.1628 5.1736 5.1736 5.2894 5.2894 5.3477 5.3477 5.4203 5.4203 5.4259 5.4259 5.5046 5.5046 5.5257 5.5257 5.6534 5.6534 5.7176 5.7176 5.7269 5.7269 5.8606 5.8606 6.1717 6.1717 6.1747 6.1747 6.2709 6.2709 6.5434 6.5434 6.5851 6.5851 6.5987 6.5987 6.7544 6.7544 6.8562 6.8562 6.9238 6.9238 6.9358 6.9358 7.0142 7.0142 7.0691 7.0691 7.1208 7.1208 7.1408 7.1408 7.1954 7.1954 7.2478 7.2478 7.3506 7.3506 7.4455 7.4455 7.4837 7.4837 7.6200 7.6200 7.6222 7.6222 7.7921 7.7921 8.0011 8.0011 8.1176 8.1176 8.3407 8.3407 8.6849 8.6849 8.8347 8.8347 9.2483 9.2483 11.0783 11.0783 11.5034 11.5034 11.5044 11.5044 11.8633 11.8633 12.0654 12.0654 12.5971 12.5971 12.9326 12.9326 13.8590 13.8590 14.2598 14.2598 14.5630 14.5630 14.9390 14.9390 15.7366 15.7368 15.9740 15.9741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1914 ( 8340 PWs) bands (ev): -19.8357 -19.8357 -19.8290 -19.8290 -19.8034 -19.8034 -19.7968 -19.7968 -3.7008 -3.7008 -3.6940 -3.6940 -3.6803 -3.6803 -3.6488 -3.6488 -3.4792 -3.4792 -3.4436 -3.4436 -3.3428 -3.3428 -3.3035 -3.3035 -3.2176 -3.2176 -3.1854 -3.1854 -3.1531 -3.1531 -3.1467 -3.1467 3.7123 3.7123 3.9509 3.9509 4.6573 4.6573 4.7933 4.7933 5.0941 5.0941 5.1311 5.1311 5.2719 5.2719 5.3049 5.3049 5.3639 5.3639 5.3784 5.3784 5.4734 5.4734 5.4920 5.4920 5.5378 5.5378 5.5768 5.5768 5.6452 5.6452 5.6852 5.6852 5.8665 5.8665 5.9934 5.9934 6.2681 6.2681 6.3696 6.3696 6.4944 6.4944 6.6041 6.6041 6.6567 6.6567 6.6805 6.6805 6.8138 6.8138 6.8235 6.8235 6.9735 6.9735 7.0069 7.0069 7.0917 7.0917 7.1507 7.1507 7.1805 7.1805 7.2303 7.2303 7.3149 7.3149 7.3539 7.3539 7.5189 7.5189 7.5467 7.5467 7.6664 7.6664 7.7144 7.7144 7.8597 7.8597 7.9862 7.9862 8.1050 8.1050 8.3379 8.3379 8.4639 8.4639 8.5928 8.5928 9.6971 9.6971 10.8078 10.8078 11.3907 11.3907 11.5655 11.5655 11.6642 11.6642 11.8260 11.8260 12.4763 12.4763 13.4520 13.4520 13.5624 13.5624 14.4003 14.4003 14.9913 14.9913 15.1691 15.1692 15.4376 15.4376 15.7905 15.7905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 8337 PWs) bands (ev): -19.8537 -19.8537 -19.8389 -19.8389 -19.7935 -19.7935 -19.7791 -19.7791 -3.7222 -3.7222 -3.7095 -3.7095 -3.6414 -3.6414 -3.5868 -3.5868 -3.4825 -3.4825 -3.4355 -3.4355 -3.3505 -3.3505 -3.3185 -3.3185 -3.2265 -3.2265 -3.2009 -3.2009 -3.1677 -3.1677 -3.1401 -3.1401 3.1861 3.1861 3.7921 3.7921 4.3812 4.3812 4.7308 4.7308 4.8143 4.8143 4.9666 4.9666 5.0700 5.0700 5.0759 5.0759 5.1841 5.1841 5.2842 5.2842 5.2929 5.2929 5.3555 5.3555 5.4046 5.4046 5.4915 5.4915 5.5294 5.5294 5.5858 5.5858 5.7660 5.7660 6.0102 6.0102 6.5082 6.5082 6.5739 6.5739 6.5954 6.5954 6.6600 6.6600 6.7780 6.7780 6.7899 6.7899 6.9334 6.9334 7.0265 7.0265 7.1136 7.1136 7.2090 7.2090 7.2562 7.2562 7.3467 7.3467 7.3843 7.3843 7.4312 7.4312 7.5495 7.5495 7.6205 7.6205 7.7232 7.7232 7.8207 7.8207 7.8364 7.8364 7.9976 7.9976 8.0794 8.0794 8.2764 8.2764 8.5791 8.5791 8.6653 8.6653 8.7545 8.7545 8.8679 8.8679 9.1319 9.1319 10.7689 10.7689 10.8837 10.8837 11.5802 11.5802 11.9320 11.9320 12.4881 12.4881 12.6655 12.6655 12.9963 12.9963 13.6451 13.6451 14.1133 14.1133 14.4910 14.4910 14.8189 14.8189 14.9944 14.9944 15.3608 15.3610 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 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 k = 0.1667 0.2887 0.1914 ( 8315 PWs) bands (ev): -19.8506 -19.8506 -19.8434 -19.8434 -19.7891 -19.7891 -19.7821 -19.7821 -3.7179 -3.7179 -3.7115 -3.7115 -3.6284 -3.6284 -3.5998 -3.5998 -3.4799 -3.4799 -3.4435 -3.4435 -3.3461 -3.3461 -3.3176 -3.3176 -3.2243 -3.2243 -3.2037 -3.2037 -3.1669 -3.1669 -3.1434 -3.1434 3.3045 3.3045 3.5883 3.5883 4.5568 4.5568 4.7500 4.7500 4.7776 4.7776 4.9188 4.9188 5.0419 5.0419 5.1093 5.1093 5.2160 5.2160 5.3089 5.3089 5.3215 5.3215 5.3629 5.3629 5.4143 5.4143 5.4844 5.4844 5.5208 5.5208 5.5586 5.5586 5.6710 5.6710 5.7161 5.7161 6.4660 6.4660 6.5221 6.5221 6.7025 6.7025 6.7613 6.7613 6.8182 6.8182 6.9165 6.9165 6.9566 6.9566 7.0174 7.0174 7.1057 7.1057 7.2005 7.2005 7.2780 7.2780 7.3491 7.3491 7.4231 7.4231 7.5124 7.5124 7.5905 7.5905 7.6976 7.6976 7.7469 7.7469 7.7882 7.7882 7.9086 7.9086 7.9924 7.9924 8.0862 8.0862 8.2690 8.2690 8.4504 8.4504 8.5428 8.5428 8.7483 8.7483 8.8509 8.8509 9.4480 9.4480 10.4699 10.4699 10.7022 10.7022 10.8836 10.8836 12.2668 12.2668 12.7920 12.7920 13.0713 13.0713 13.2349 13.2349 13.5577 13.5577 13.7135 13.7135 14.4738 14.4738 14.8183 14.8183 14.8577 14.8577 15.7727 15.7733 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 0.0094 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 8325 PWs) bands (ev): -19.8384 -19.8384 -19.8239 -19.8239 -19.8084 -19.8084 -19.7941 -19.7941 -3.7258 -3.7258 -3.7070 -3.7070 -3.6753 -3.6753 -3.6117 -3.6117 -3.5044 -3.5044 -3.4168 -3.4168 -3.3511 -3.3511 -3.2906 -3.2906 -3.2391 -3.2391 -3.1865 -3.1865 -3.1532 -3.1532 -3.1327 -3.1327 3.6509 3.6509 4.2679 4.2679 4.4936 4.4936 4.8136 4.8136 5.0431 5.0431 5.1215 5.1215 5.1625 5.1625 5.2526 5.2526 5.2846 5.2846 5.3616 5.3616 5.3743 5.3743 5.4588 5.4588 5.5013 5.5013 5.6095 5.6095 5.6634 5.6634 5.7251 5.7251 5.7853 5.7853 5.9725 5.9725 6.2502 6.2502 6.4512 6.4512 6.5457 6.5457 6.6069 6.6069 6.7043 6.7043 6.7553 6.7553 6.8355 6.8355 6.8876 6.8876 7.0009 7.0009 7.0534 7.0534 7.0785 7.0785 7.1248 7.1248 7.1684 7.1684 7.2672 7.2672 7.3435 7.3435 7.4079 7.4079 7.4748 7.4748 7.6029 7.6029 7.6961 7.6961 7.7680 7.7680 7.9373 7.9373 8.0450 8.0450 8.1505 8.1505 8.3236 8.3236 8.5851 8.5851 8.7606 8.7606 9.2184 9.2184 10.3125 10.3125 10.5140 10.5140 11.3471 11.3471 12.4638 12.4638 12.6416 12.6416 12.7573 12.7573 13.5839 13.5839 13.9932 13.9932 14.5659 14.5659 14.6674 14.6674 14.8752 14.8752 15.3461 15.3461 15.4561 15.4561 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1914 ( 8332 PWs) bands (ev): -19.8358 -19.8358 -19.8291 -19.8291 -19.8033 -19.8033 -19.7967 -19.7967 -3.7201 -3.7201 -3.7103 -3.7103 -3.6613 -3.6613 -3.6264 -3.6264 -3.4963 -3.4963 -3.4402 -3.4402 -3.3359 -3.3359 -3.2935 -3.2935 -3.2278 -3.2278 -3.1899 -3.1899 -3.1629 -3.1629 -3.1304 -3.1304 3.7539 3.7539 4.0203 4.0203 4.6892 4.6892 4.8221 4.8221 5.0159 5.0159 5.0939 5.0939 5.2243 5.2243 5.2512 5.2512 5.3010 5.3010 5.3656 5.3656 5.4191 5.4191 5.4636 5.4636 5.5147 5.5147 5.5433 5.5433 5.6261 5.6261 5.6529 5.6529 5.7563 5.7563 5.8576 5.8576 6.2720 6.2720 6.4815 6.4815 6.5203 6.5203 6.5808 6.5808 6.6980 6.6980 6.7497 6.7497 6.8580 6.8580 6.9041 6.9041 6.9847 6.9847 7.0450 7.0450 7.1074 7.1074 7.1431 7.1431 7.1979 7.1979 7.3109 7.3109 7.3762 7.3762 7.4963 7.4963 7.6052 7.6052 7.6451 7.6451 7.7066 7.7066 7.7740 7.7740 7.9265 7.9265 8.0567 8.0567 8.1539 8.1539 8.2930 8.2930 8.4782 8.4782 8.5629 8.5629 9.6680 9.6680 10.1246 10.1246 10.3006 10.3006 11.0683 11.0683 12.0856 12.0856 12.9700 12.9700 13.1834 13.1834 13.5229 13.5229 13.8810 13.8810 14.1645 14.1645 14.8973 14.8973 15.1792 15.1792 15.3848 15.3849 15.5482 15.5482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 8319 PWs) bands (ev): -19.8234 -19.8234 -19.8233 -19.8233 -19.8090 -19.8090 -19.8090 -19.8090 -3.7398 -3.7398 -3.7184 -3.7184 -3.6701 -3.6701 -3.6037 -3.6037 -3.5232 -3.5232 -3.4235 -3.4235 -3.3231 -3.3231 -3.2907 -3.2907 -3.2401 -3.2401 -3.1959 -3.1959 -3.1433 -3.1433 -3.1249 -3.1249 3.9074 3.9074 4.5329 4.5329 4.8269 4.8269 4.8398 4.8398 4.9593 4.9593 5.1479 5.1479 5.1983 5.1983 5.2446 5.2446 5.2697 5.2697 5.3211 5.3211 5.3503 5.3503 5.3505 5.3505 5.4732 5.4732 5.5567 5.5567 5.5857 5.5857 5.7290 5.7290 5.7310 5.7310 5.8420 5.8420 6.1564 6.1564 6.4658 6.4658 6.6509 6.6509 6.6610 6.6610 6.6616 6.6616 6.7433 6.7433 6.8360 6.8360 6.9625 6.9625 6.9965 6.9965 7.0123 7.0123 7.0303 7.0303 7.1390 7.1390 7.1671 7.1671 7.1757 7.1757 7.3155 7.3155 7.5239 7.5239 7.5845 7.5845 7.5942 7.5942 7.6843 7.6843 7.7611 7.7611 7.8718 7.8718 7.9871 7.9871 8.0661 8.0661 8.2537 8.2537 8.4194 8.4194 8.4515 8.4515 9.2856 9.2856 9.8707 9.8707 9.9114 9.9114 11.6658 11.6658 11.9926 11.9926 12.9050 12.9050 13.1250 13.1250 14.4136 14.4136 14.5389 14.5389 14.7283 14.7283 14.9141 14.9141 14.9803 14.9803 15.2753 15.2753 15.3352 15.3352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1914 ( 8316 PWs) bands (ev): -19.8233 -19.8233 -19.8233 -19.8233 -19.8091 -19.8091 -19.8090 -19.8090 -3.7334 -3.7334 -3.7222 -3.7222 -3.6570 -3.6570 -3.6180 -3.6180 -3.5144 -3.5144 -3.4454 -3.4454 -3.3191 -3.3191 -3.2772 -3.2772 -3.2350 -3.2350 -3.1989 -3.1989 -3.1566 -3.1566 -3.1199 -3.1199 4.0082 4.0082 4.2879 4.2879 4.8370 4.8370 5.0021 5.0021 5.0185 5.0185 5.1233 5.1233 5.1710 5.1710 5.2677 5.2677 5.2763 5.2763 5.3525 5.3525 5.3929 5.3929 5.3957 5.3957 5.4966 5.4966 5.5107 5.5107 5.5467 5.5467 5.6414 5.6414 5.6419 5.6419 5.7656 5.7656 6.1921 6.1921 6.4543 6.4543 6.4896 6.4896 6.5915 6.5915 6.7691 6.7691 6.8451 6.8451 6.8740 6.8740 6.9502 6.9502 6.9695 6.9695 7.0186 7.0186 7.0358 7.0358 7.1302 7.1302 7.1642 7.1642 7.2819 7.2819 7.4585 7.4585 7.5145 7.5145 7.6376 7.6376 7.6634 7.6634 7.7069 7.7069 7.7615 7.7615 7.8524 7.8524 7.9701 7.9701 8.0816 8.0816 8.1304 8.1304 8.4381 8.4381 8.4616 8.4616 9.4216 9.4216 9.5862 9.5862 9.9314 9.9314 11.1874 11.1874 12.3480 12.3480 12.6524 12.6524 13.5739 13.5739 13.8368 13.8368 14.6202 14.6202 14.8973 14.8973 14.9521 14.9521 15.0322 15.0322 15.2454 15.2454 15.3805 15.3805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1914 ( 8307 PWs) bands (ev): -19.8604 -19.8604 -19.8529 -19.8529 -19.7797 -19.7797 -19.7725 -19.7725 -3.7179 -3.7179 -3.7166 -3.7166 -3.5891 -3.5891 -3.5618 -3.5618 -3.4767 -3.4767 -3.4654 -3.4654 -3.3589 -3.3589 -3.3185 -3.3185 -3.2278 -3.2278 -3.2085 -3.2085 -3.1706 -3.1706 -3.1569 -3.1569 2.9667 2.9667 3.2575 3.2575 4.4498 4.4498 4.6709 4.6709 4.7037 4.7037 4.7908 4.7908 4.8030 4.8030 4.8796 4.8796 5.0634 5.0634 5.2514 5.2514 5.2772 5.2772 5.3148 5.3148 5.3416 5.3416 5.3898 5.3898 5.4552 5.4552 5.5293 5.5293 5.6145 5.6145 5.6991 5.6991 6.4612 6.4612 6.4724 6.4724 6.8212 6.8212 6.8598 6.8598 6.9052 6.9052 7.0110 7.0110 7.0850 7.0850 7.1516 7.1516 7.2712 7.2712 7.2849 7.2849 7.4130 7.4130 7.4466 7.4466 7.5221 7.5221 7.6494 7.6494 7.7656 7.7656 7.7961 7.7961 7.8161 7.8161 8.0056 8.0056 8.0888 8.0888 8.2194 8.2194 8.3885 8.3885 8.4743 8.4743 8.7638 8.7638 8.8695 8.8695 8.9010 8.9010 9.1601 9.1601 9.8117 9.8117 10.4292 10.4292 11.6240 11.6240 11.7426 11.7426 11.9836 11.9836 12.0365 12.0365 12.5815 12.5815 12.8919 12.8919 13.1580 13.1580 13.5325 13.5325 14.2985 14.2985 14.3643 14.3643 14.7789 14.7789 14.9110 14.9110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1914 ( 8319 PWs) bands (ev): -19.8465 -19.8465 -19.8394 -19.8394 -19.7930 -19.7930 -19.7861 -19.7861 -3.7137 -3.7137 -3.7061 -3.7061 -3.6426 -3.6426 -3.6189 -3.6189 -3.4731 -3.4731 -3.4467 -3.4467 -3.3451 -3.3451 -3.3148 -3.3148 -3.2215 -3.2215 -3.1983 -3.1983 -3.1598 -3.1598 -3.1471 -3.1471 3.4262 3.4262 3.6977 3.6977 4.5833 4.5833 4.7349 4.7349 4.8921 4.8921 5.0068 5.0068 5.1320 5.1320 5.1940 5.1940 5.2564 5.2564 5.3205 5.3205 5.3698 5.3698 5.4069 5.4069 5.4472 5.4472 5.4923 5.4923 5.5740 5.5740 5.5955 5.5955 5.6736 5.6736 5.7518 5.7518 6.4624 6.4624 6.5159 6.5159 6.6626 6.6626 6.7119 6.7119 6.7320 6.7320 6.8173 6.8173 6.9286 6.9286 7.0202 7.0202 7.0781 7.0781 7.1526 7.1526 7.2336 7.2336 7.3167 7.3167 7.3679 7.3679 7.4559 7.4559 7.5625 7.5625 7.5884 7.5884 7.6869 7.6869 7.7685 7.7685 7.7921 7.7921 7.8525 7.8525 8.0047 8.0047 8.1531 8.1531 8.2035 8.2035 8.4458 8.4458 8.5254 8.5254 8.6453 8.6453 9.4560 9.4560 10.6545 10.6545 11.4929 11.4929 11.6022 11.6022 11.7046 11.7046 11.8382 11.8382 12.6069 12.6069 13.2602 13.2602 13.6405 13.6405 14.0967 14.0967 14.6302 14.6302 15.1130 15.1130 15.3676 15.3676 15.4987 15.4988 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 0.2407 0.2407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1914 ( 8332 PWs) bands (ev): -19.8358 -19.8358 -19.8291 -19.8291 -19.8033 -19.8033 -19.7967 -19.7967 -3.7201 -3.7201 -3.7103 -3.7103 -3.6613 -3.6613 -3.6264 -3.6264 -3.4963 -3.4963 -3.4402 -3.4402 -3.3359 -3.3359 -3.2935 -3.2935 -3.2278 -3.2278 -3.1899 -3.1899 -3.1629 -3.1629 -3.1304 -3.1304 3.7539 3.7539 4.0203 4.0203 4.6892 4.6892 4.8222 4.8222 5.0159 5.0159 5.0939 5.0939 5.2243 5.2243 5.2512 5.2512 5.3010 5.3010 5.3656 5.3656 5.4191 5.4191 5.4636 5.4636 5.5147 5.5147 5.5433 5.5433 5.6261 5.6261 5.6528 5.6528 5.7563 5.7563 5.8576 5.8576 6.2720 6.2720 6.4815 6.4815 6.5203 6.5203 6.5808 6.5808 6.6980 6.6980 6.7497 6.7497 6.8580 6.8580 6.9041 6.9041 6.9847 6.9847 7.0449 7.0449 7.1074 7.1074 7.1430 7.1430 7.1979 7.1979 7.3109 7.3109 7.3762 7.3762 7.4963 7.4963 7.6052 7.6052 7.6451 7.6451 7.7066 7.7066 7.7740 7.7740 7.9265 7.9265 8.0567 8.0567 8.1539 8.1539 8.2930 8.2930 8.4782 8.4782 8.5629 8.5629 9.6680 9.6680 10.1246 10.1246 10.3006 10.3006 11.0683 11.0683 12.0856 12.0856 12.9700 12.9700 13.1834 13.1834 13.5229 13.5229 13.8810 13.8810 14.1645 14.1645 14.8973 14.8973 15.1792 15.1792 15.3848 15.3848 15.5482 15.5482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.6388 ev ! total energy = -916.09015835 Ry Harris-Foulkes estimate = -916.09015836 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -71.66698635 Ry hartree contribution = 139.46367572 Ry xc contribution = -299.36679698 Ry ewald contribution = -684.51991598 Ry smearing contrib. (-TS) = -0.00013477 Ry convergence has been achieved in 12 iterations Writing output data file KAu2.save init_run : 5.08s CPU 5.40s WALL ( 1 calls) electrons : 189.86s CPU 195.06s WALL ( 1 calls) Called by init_run: wfcinit : 4.36s CPU 4.54s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 164.99s CPU 166.67s WALL ( 13 calls) sum_band : 21.53s CPU 23.28s WALL ( 13 calls) v_of_rho : 0.20s CPU 0.19s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.18s CPU 0.17s WALL ( 13 calls) newd : 3.18s CPU 5.00s WALL ( 13 calls) mix_rho : 0.11s CPU 0.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.39s WALL ( 459 calls) cegterg : 157.20s CPU 158.76s WALL ( 221 calls) Called by sum_band: sum_band:bec : 3.24s CPU 3.23s WALL ( 221 calls) addusdens : 2.19s CPU 3.78s WALL ( 13 calls) Called by *egterg: h_psi : 86.58s CPU 87.46s WALL ( 1140 calls) s_psi : 14.42s CPU 14.41s WALL ( 1140 calls) g_psi : 0.15s CPU 0.19s WALL ( 902 calls) cdiaghg : 40.23s CPU 40.84s WALL ( 1106 calls) cegterg:over : 7.44s CPU 7.39s WALL ( 902 calls) cegterg:upda : 5.69s CPU 5.71s WALL ( 902 calls) cegterg:last : 2.58s CPU 2.59s WALL ( 238 calls) cdiaghg:chol : 2.52s CPU 2.60s WALL ( 1106 calls) cdiaghg:inve : 1.98s CPU 2.02s WALL ( 1106 calls) cdiaghg:para : 3.66s CPU 3.72s WALL ( 2212 calls) Called by h_psi: h_psi:vloc : 64.12s CPU 64.99s WALL ( 1140 calls) h_psi:vnl : 22.17s CPU 22.18s WALL ( 1140 calls) add_vuspsi : 12.09s CPU 12.04s WALL ( 1140 calls) General routines calbec : 13.40s CPU 13.52s WALL ( 1361 calls) fft : 0.38s CPU 0.37s WALL ( 397 calls) ffts : 0.04s CPU 0.03s WALL ( 104 calls) fftw : 68.43s CPU 69.15s WALL ( 453676 calls) interpolate : 0.14s CPU 0.13s WALL ( 104 calls) Parallel routines fft_scatter : 22.15s CPU 22.51s WALL ( 454177 calls) PWSCF : 3m20.08s CPU 3m27.40s WALL This run was terminated on: 19:54:52 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=