Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:34:52 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 87 34 11 3104 766 146 Max 88 35 12 3106 786 148 Sum 3157 1247 411 111765 27883 5281 bravais-lattice index = 14 lattice parameter (alat) = 9.9502 a.u. unit-cell volume = 758.3632 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 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)= 9.950228 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Sb 5.00 121.76000 Sb( 1.00) Au 11.00 196.96660 Au( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 68 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1767767 0.1020621), wk = 0.0185185 k( 6) = ( 0.0000000 0.1767767 0.3061862), wk = 0.0185185 k( 7) = ( 0.0000000 0.1767767 0.5103104), wk = 0.0185185 k( 8) = ( 0.0000000 0.3535534 0.2041241), wk = 0.0185185 k( 9) = ( 0.0000000 0.3535534 0.4082483), wk = 0.0185185 k( 10) = ( 0.0000000 0.3535534 0.6123724), wk = 0.0092593 k( 11) = ( 0.0000000 0.3535534 -0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 -0.5303301 -0.3061862), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5303301 -0.1020621), wk = 0.0185185 k( 14) = ( 0.1666667 0.0589256 0.1020621), wk = 0.0185185 k( 15) = ( 0.1666667 0.0589256 0.3061862), wk = 0.0185185 k( 16) = ( 0.1666667 0.0589256 0.5103104), wk = 0.0185185 k( 17) = ( 0.1666667 0.2357023 0.2041241), wk = 0.0185185 k( 18) = ( 0.1666667 0.2357023 0.4082483), wk = 0.0185185 k( 19) = ( 0.1666667 0.2357023 0.6123724), wk = 0.0092593 k( 20) = ( 0.1666667 0.2357023 -0.0000000), wk = 0.0092593 k( 21) = ( 0.1666667 0.4124790 0.3061862), wk = 0.0185185 k( 22) = ( 0.1666667 0.4124790 0.5103104), wk = 0.0185185 k( 23) = ( 0.1666667 0.4124790 -0.1020621), wk = 0.0185185 k( 24) = ( 0.1666667 -0.4714045 -0.2041241), wk = 0.0185185 k( 25) = ( 0.1666667 -0.4714045 0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 -0.4714045 -0.8164966), wk = 0.0185185 k( 27) = ( 0.1666667 -0.4714045 -0.6123724), wk = 0.0092593 k( 28) = ( 0.1666667 -0.2946278 -0.1020621), wk = 0.0185185 k( 29) = ( 0.1666667 -0.2946278 0.3061862), wk = 0.0185185 k( 30) = ( 0.1666667 -0.2946278 -0.7144345), wk = 0.0185185 k( 31) = ( 0.1666667 -0.1178511 0.0000000), wk = 0.0092593 k( 32) = ( 0.1666667 -0.1178511 0.2041241), wk = 0.0185185 k( 33) = ( 0.1666667 -0.1178511 0.4082483), wk = 0.0185185 k( 34) = ( 0.1666667 -0.1178511 -0.6123724), wk = 0.0092593 k( 35) = ( 0.3333333 0.1178511 0.2041241), wk = 0.0185185 k( 36) = ( 0.3333333 0.1178511 0.4082483), wk = 0.0185185 k( 37) = ( 0.3333333 0.1178511 0.6123724), wk = 0.0092593 k( 38) = ( 0.3333333 0.1178511 -0.0000000), wk = 0.0092593 k( 39) = ( 0.3333333 0.2946278 0.3061862), wk = 0.0185185 k( 40) = ( 0.3333333 0.2946278 0.5103104), wk = 0.0185185 k( 41) = ( 0.3333333 0.2946278 -0.1020621), wk = 0.0185185 k( 42) = ( 0.3333333 0.4714045 0.4082483), wk = 0.0185185 k( 43) = ( 0.3333333 0.4714045 0.6123724), wk = 0.0092593 k( 44) = ( 0.3333333 0.4714045 -0.2041241), wk = 0.0185185 k( 45) = ( 0.3333333 0.4714045 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 -0.4124790 -0.1020621), wk = 0.0185185 k( 47) = ( 0.3333333 -0.4124790 0.3061862), wk = 0.0185185 k( 48) = ( 0.3333333 -0.4124790 -0.7144345), wk = 0.0185185 k( 49) = ( 0.3333333 -0.2357023 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 -0.2357023 0.2041241), wk = 0.0185185 k( 51) = ( 0.3333333 -0.2357023 0.4082483), wk = 0.0185185 k( 52) = ( 0.3333333 -0.2357023 -0.6123724), wk = 0.0092593 k( 53) = ( 0.3333333 -0.0589256 0.1020621), wk = 0.0185185 k( 54) = ( 0.3333333 -0.0589256 0.3061862), wk = 0.0185185 k( 55) = ( 0.3333333 -0.0589256 0.5103104), wk = 0.0185185 k( 56) = ( -0.5000000 -0.1767767 -0.3061862), wk = 0.0092593 k( 57) = ( -0.5000000 -0.1767767 -0.1020621), wk = 0.0185185 k( 58) = ( -0.5000000 0.0000000 -0.2041241), wk = 0.0185185 k( 59) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 60) = ( -0.5000000 0.0000000 -0.8164966), wk = 0.0185185 k( 61) = ( -0.5000000 0.0000000 -0.6123724), wk = 0.0092593 k( 62) = ( -0.5000000 0.1767767 -0.1020621), wk = 0.0185185 k( 63) = ( -0.5000000 0.1767767 0.3061862), wk = 0.0185185 k( 64) = ( -0.5000000 0.1767767 -0.7144345), wk = 0.0185185 k( 65) = ( -0.5000000 -0.7071068 -0.6123724), wk = 0.0046296 k( 66) = ( -0.5000000 -0.7071068 -0.4082483), wk = 0.0092593 k( 67) = ( -0.5000000 -0.7071068 -0.2041241), wk = 0.0092593 k( 68) = ( -0.5000000 -0.7071068 -1.2247449), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 12) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0185185 k( 14) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0185185 k( 15) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0185185 k( 16) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0185185 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0185185 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 20) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0185185 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0185185 k( 23) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0185185 k( 24) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0185185 k( 25) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 26) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 28) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0185185 k( 29) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 30) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0185185 k( 31) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0092593 k( 32) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0185185 k( 33) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 34) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 35) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0185185 k( 36) = ( 0.3333333 -0.0000000 0.1666667), wk = 0.0185185 k( 37) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0092593 k( 38) = ( 0.3333333 -0.0000000 -0.1666667), wk = 0.0092593 k( 39) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 40) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0185185 k( 41) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0185185 k( 42) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 43) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 44) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0185185 k( 45) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 46) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0185185 k( 47) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 48) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0185185 k( 49) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0185185 k( 51) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 52) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 53) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0185185 k( 54) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0185185 k( 55) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 56) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 57) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0185185 k( 58) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 59) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 60) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0185185 k( 61) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 62) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 63) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 64) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0185185 k( 65) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 67) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 68) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 111765 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 27883 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 200, 34) NL pseudopotentials 0.21 Mb ( 100, 136) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3106) G-vector shells 0.00 Mb ( 492) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 200, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.14 Mb ( 136, 2, 34) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 25.99814, renormalised to 26.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 56.6 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.07E-04, avg # of iterations = 2.8 total cpu time spent up to now is 14.8 secs total energy = -144.73557955 Ry Harris-Foulkes estimate = -144.83471894 Ry estimated scf accuracy < 0.13508648 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-04, avg # of iterations = 3.4 total cpu time spent up to now is 21.3 secs total energy = -144.75544472 Ry Harris-Foulkes estimate = -144.89921101 Ry estimated scf accuracy < 0.32297022 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-04, avg # of iterations = 2.1 total cpu time spent up to now is 26.7 secs total energy = -144.80606443 Ry Harris-Foulkes estimate = -144.80677393 Ry estimated scf accuracy < 0.00201476 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.75E-06, avg # of iterations = 5.2 total cpu time spent up to now is 35.1 secs total energy = -144.80884483 Ry Harris-Foulkes estimate = -144.80933384 Ry estimated scf accuracy < 0.00158249 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-06, avg # of iterations = 1.1 total cpu time spent up to now is 39.5 secs total energy = -144.80885135 Ry Harris-Foulkes estimate = -144.80895477 Ry estimated scf accuracy < 0.00022160 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-07, avg # of iterations = 3.8 total cpu time spent up to now is 45.9 secs total energy = -144.80893889 Ry Harris-Foulkes estimate = -144.80894429 Ry estimated scf accuracy < 0.00002579 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-08, avg # of iterations = 1.7 total cpu time spent up to now is 50.5 secs total energy = -144.80893747 Ry Harris-Foulkes estimate = -144.80894092 Ry estimated scf accuracy < 0.00001313 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-08, avg # of iterations = 1.7 total cpu time spent up to now is 55.1 secs total energy = -144.80893734 Ry Harris-Foulkes estimate = -144.80893843 Ry estimated scf accuracy < 0.00000312 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 3.1 total cpu time spent up to now is 60.9 secs total energy = -144.80893814 Ry Harris-Foulkes estimate = -144.80893814 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-11, avg # of iterations = 4.5 total cpu time spent up to now is 69.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3511 PWs) bands (ev): -4.5486 -4.5486 -0.0962 -0.0962 -0.0962 -0.0962 2.7789 2.7789 2.7789 2.7789 3.6565 3.6565 3.6565 3.6565 4.0101 4.0101 4.0269 4.0269 4.4262 4.4262 4.4262 4.4262 5.6239 5.6239 6.0679 6.0679 6.0679 6.0679 6.2496 6.2496 11.1020 11.1020 11.1021 11.1024 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3481 PWs) bands (ev): -4.3529 -4.3529 -0.6024 -0.6024 -0.1991 -0.1991 2.5435 2.5435 2.7055 2.7055 3.4278 3.4278 3.7832 3.7832 4.0857 4.0857 4.2528 4.2528 4.3377 4.3377 4.6563 4.6563 5.0538 5.0538 5.7502 5.7502 6.7961 6.7961 7.8862 7.8862 10.7633 10.7633 11.2722 11.2723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3497 PWs) bands (ev): -3.7939 -3.7939 -1.6430 -1.6430 -0.3739 -0.3739 2.2666 2.2666 2.4689 2.4689 2.8858 2.8858 3.5475 3.5475 3.7885 3.7885 4.4947 4.4947 4.6681 4.6681 5.3112 5.3112 5.5217 5.5217 6.2452 6.2452 8.3905 8.3905 9.0523 9.0523 9.4207 9.4207 9.7515 9.7515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3484 PWs) bands (ev): -3.1809 -3.1809 -2.4562 -2.4562 -0.4497 -0.4497 2.1193 2.1193 2.3061 2.3061 2.6764 2.6764 3.5032 3.5032 3.7412 3.7412 4.5409 4.5409 4.7525 4.7525 5.2440 5.2440 6.8154 6.8154 7.0501 7.0501 7.4902 7.4902 8.2777 8.2777 9.7839 9.7839 11.9919 11.9926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1768 0.1021 ( 3481 PWs) bands (ev): -4.3529 -4.3529 -0.6024 -0.6024 -0.1991 -0.1991 2.5435 2.5435 2.7055 2.7055 3.4278 3.4278 3.7832 3.7832 4.0857 4.0857 4.2528 4.2528 4.3377 4.3377 4.6563 4.6563 5.0538 5.0538 5.7502 5.7502 6.7961 6.7961 7.8862 7.8862 10.7633 10.7633 11.2722 11.2723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1768 0.3062 ( 3479 PWs) bands (ev): -3.9739 -3.9739 -1.2610 -1.2610 -0.4771 -0.4771 2.3472 2.3472 2.5911 2.5911 3.2292 3.2292 3.5561 3.5561 3.8840 3.8840 4.0939 4.0939 4.4278 4.4278 4.8454 4.8454 6.0009 6.0009 6.5804 6.5804 7.1931 7.1931 8.9609 8.9609 9.3869 9.3869 11.0916 11.0917 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 0.9554 0.9554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1768 0.5103 ( 3493 PWs) bands (ev): -3.2956 -3.2956 -2.1569 -2.1569 -0.7736 -0.7736 2.2229 2.2229 2.3913 2.3913 2.8818 2.8818 3.4670 3.4670 3.6481 3.6481 4.1106 4.1106 4.7235 4.7235 5.5893 5.5893 6.5892 6.5892 7.2196 7.2196 7.6974 7.6974 8.7385 8.7385 9.6324 9.6324 10.8857 10.8857 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 0.7536 0.7536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3536 0.2041 ( 3497 PWs) bands (ev): -3.7939 -3.7939 -1.6430 -1.6430 -0.3739 -0.3739 2.2666 2.2666 2.4689 2.4689 2.8858 2.8858 3.5475 3.5475 3.7885 3.7885 4.4947 4.4947 4.6681 4.6681 5.3111 5.3111 5.5217 5.5217 6.2452 6.2452 8.3905 8.3905 9.0523 9.0523 9.4207 9.4207 9.7515 9.7515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3536 0.4082 ( 3493 PWs) bands (ev): -3.2956 -3.2956 -2.1569 -2.1569 -0.7736 -0.7736 2.2229 2.2229 2.3913 2.3913 2.8818 2.8818 3.4670 3.4670 3.6481 3.6481 4.1106 4.1106 4.7235 4.7235 5.5893 5.5893 6.5892 6.5892 7.2196 7.2196 7.6974 7.6974 8.7385 8.7385 9.6324 9.6324 10.8857 10.8857 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 0.7536 0.7536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3536 0.6124 ( 3475 PWs) bands (ev): -2.6627 -2.6627 -2.6602 -2.6602 -1.1585 -1.1585 2.3119 2.3119 2.4124 2.4124 2.6329 2.6329 3.5446 3.5446 3.6105 3.6105 4.0645 4.0645 5.1429 5.1429 5.4079 5.4079 6.2065 6.2065 8.0992 8.0992 8.4283 8.4283 9.1531 9.1531 9.9455 9.9455 10.1757 10.1758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3536-0.0000 ( 3479 PWs) bands (ev): -3.9739 -3.9739 -1.2610 -1.2610 -0.4770 -0.4770 2.3472 2.3472 2.5911 2.5911 3.2292 3.2292 3.5561 3.5561 3.8840 3.8840 4.0939 4.0939 4.4278 4.4278 4.8454 4.8454 6.0009 6.0009 6.5804 6.5804 7.1931 7.1931 8.9609 8.9609 9.3869 9.3869 11.0916 11.0917 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 0.9554 0.9554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.3062 ( 3484 PWs) bands (ev): -3.1809 -3.1809 -2.4562 -2.4562 -0.4497 -0.4497 2.1193 2.1193 2.3061 2.3061 2.6764 2.6764 3.5032 3.5032 3.7412 3.7412 4.5409 4.5409 4.7525 4.7525 5.2440 5.2440 6.8154 6.8154 7.0501 7.0501 7.4902 7.4902 8.2777 8.2777 9.7839 9.7839 11.9921 11.9926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.1021 ( 3493 PWs) bands (ev): -3.2956 -3.2956 -2.1569 -2.1569 -0.7736 -0.7736 2.2229 2.2229 2.3913 2.3913 2.8818 2.8818 3.4670 3.4670 3.6481 3.6481 4.1106 4.1106 4.7235 4.7235 5.5893 5.5893 6.5892 6.5892 7.2196 7.2196 7.6974 7.6974 8.7385 8.7385 9.6324 9.6324 10.8857 10.8857 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 0.7536 0.7536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0589 0.1021 ( 3481 PWs) bands (ev): -4.3529 -4.3529 -0.6024 -0.6024 -0.1991 -0.1991 2.5435 2.5435 2.7055 2.7055 3.4278 3.4278 3.7832 3.7832 4.0857 4.0857 4.2528 4.2528 4.3377 4.3377 4.6563 4.6563 5.0538 5.0538 5.7502 5.7502 6.7961 6.7961 7.8862 7.8862 10.7633 10.7633 11.2722 11.2723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0589 0.3062 ( 3479 PWs) bands (ev): -3.9739 -3.9739 -1.2610 -1.2610 -0.4771 -0.4771 2.3472 2.3472 2.5911 2.5911 3.2292 3.2292 3.5561 3.5561 3.8840 3.8840 4.0939 4.0939 4.4278 4.4278 4.8454 4.8454 6.0009 6.0009 6.5804 6.5804 7.1931 7.1931 8.9609 8.9609 9.3869 9.3869 11.0916 11.0917 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 0.9554 0.9554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0589 0.5103 ( 3493 PWs) bands (ev): -3.2956 -3.2956 -2.1569 -2.1569 -0.7736 -0.7736 2.2229 2.2229 2.3913 2.3913 2.8818 2.8818 3.4670 3.4670 3.6481 3.6481 4.1106 4.1106 4.7235 4.7235 5.5893 5.5893 6.5892 6.5892 7.2196 7.2196 7.6974 7.6974 8.7385 8.7385 9.6324 9.6324 10.8857 10.8857 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 0.7536 0.7536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2357 0.2041 ( 3479 PWs) bands (ev): -3.9739 -3.9739 -1.2610 -1.2610 -0.4770 -0.4770 2.3472 2.3472 2.5911 2.5911 3.2292 3.2292 3.5561 3.5561 3.8840 3.8840 4.0939 4.0939 4.4278 4.4278 4.8454 4.8454 6.0009 6.0009 6.5804 6.5804 7.1931 7.1931 8.9609 8.9609 9.3869 9.3869 11.0916 11.0918 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 0.9554 0.9554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2357 0.4082 ( 3484 PWs) bands (ev): -3.4213 -3.4213 -1.4715 -1.4715 -1.4713 -1.4713 2.3267 2.3267 2.4521 2.4521 2.5040 2.5040 3.5720 3.5720 3.6948 3.6948 4.0559 4.0559 5.1907 5.1907 6.0285 6.0285 6.2594 6.2594 7.9778 7.9778 8.0864 8.0864 9.1189 9.1189 9.4456 9.4456 9.5652 9.5652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2357 0.6124 ( 3484 PWs) bands (ev): -2.7588 -2.7588 -2.3016 -2.3016 -1.5640 -1.5640 2.0801 2.0801 2.3037 2.3037 2.4118 2.4118 3.6285 3.6285 3.6302 3.6302 4.0677 4.0677 5.6372 5.6372 6.8811 6.8811 7.2457 7.2457 7.8438 7.8438 8.1215 8.1215 8.2800 8.2800 9.3177 9.3177 9.8024 9.8024 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 0.3101 0.3101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2357-0.0000 ( 3492 PWs) bands (ev): -4.1667 -4.1667 -1.1391 -1.1391 0.0453 0.0453 2.3657 2.3657 2.6368 2.6368 3.0677 3.0677 3.3329 3.3329 4.1185 4.1185 4.2438 4.2438 4.4892 4.4892 5.2951 5.2951 5.6001 5.6001 5.9327 5.9327 6.1776 6.1776 8.8006 8.8006 9.6173 9.6173 11.4654 11.4655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4125 0.3062 ( 3493 PWs) bands (ev): -3.2956 -3.2956 -2.1569 -2.1569 -0.7736 -0.7736 2.2229 2.2229 2.3913 2.3913 2.8818 2.8818 3.4670 3.4670 3.6481 3.6481 4.1106 4.1106 4.7235 4.7235 5.5893 5.5893 6.5892 6.5892 7.2196 7.2196 7.6974 7.6974 8.7385 8.7385 9.6324 9.6324 10.8857 10.8857 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 0.7536 0.7536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4125 0.5103 ( 3484 PWs) bands (ev): -2.7588 -2.7588 -2.3016 -2.3016 -1.5640 -1.5640 2.0801 2.0801 2.3037 2.3037 2.4118 2.4118 3.6285 3.6285 3.6302 3.6302 4.0677 4.0677 5.6372 5.6372 6.8811 6.8811 7.2457 7.2457 7.8438 7.8438 8.1214 8.1214 8.2800 8.2800 9.3177 9.3177 9.8024 9.8024 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 0.3101 0.3101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4125-0.1021 ( 3485 PWs) bands (ev): -3.6430 -3.6430 -1.8890 -1.8890 -0.1927 -0.1927 2.2015 2.2015 2.5220 2.5220 2.8832 2.8832 3.3188 3.3188 3.9344 3.9344 4.2222 4.2222 4.5741 4.5741 4.8157 4.8157 5.8943 5.8943 6.9261 6.9261 7.3015 7.3015 7.8799 7.8799 11.1673 11.1673 11.5781 11.5781 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 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4714-0.2041 ( 3493 PWs) bands (ev): -3.2956 -3.2956 -2.1569 -2.1569 -0.7736 -0.7736 2.2229 2.2229 2.3913 2.3913 2.8818 2.8818 3.4670 3.4670 3.6481 3.6481 4.1106 4.1106 4.7235 4.7235 5.5893 5.5893 6.5892 6.5892 7.2196 7.2196 7.6974 7.6974 8.7385 8.7385 9.6324 9.6324 10.8857 10.8857 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 0.7536 0.7536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4714 0.0000 ( 3484 PWs) bands (ev): -3.4213 -3.4213 -1.4715 -1.4715 -1.4713 -1.4713 2.3267 2.3267 2.4521 2.4521 2.5040 2.5040 3.5720 3.5720 3.6948 3.6948 4.0559 4.0559 5.1907 5.1907 6.0285 6.0285 6.2594 6.2594 7.9778 7.9778 8.0864 8.0864 9.1189 9.1189 9.4456 9.4456 9.5652 9.5652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4714-0.8165 ( 3478 PWs) bands (ev): -3.0829 -3.0829 -2.5078 -2.5078 -0.4269 -0.4269 2.2401 2.2401 2.4166 2.4166 2.8001 2.8001 3.4862 3.4862 3.7150 3.7150 4.3018 4.3018 4.6935 4.6935 5.0366 5.0366 5.6315 5.6315 6.0060 6.0060 8.7742 8.7742 9.4273 9.4273 10.1013 10.1013 10.7699 10.7699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4714-0.6124 ( 3486 PWs) bands (ev): -3.0864 -3.0864 -2.4418 -2.4418 -0.4687 -0.4687 2.2916 2.2916 2.4815 2.4815 3.1186 3.1186 3.2506 3.2506 3.7642 3.7642 4.1524 4.1524 4.2759 4.2759 4.7468 4.7468 5.3565 5.3565 7.0144 7.0144 7.7339 7.7339 9.8520 9.8520 10.3644 10.3644 11.6759 11.6761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2946-0.1021 ( 3479 PWs) bands (ev): -3.9739 -3.9739 -1.2610 -1.2610 -0.4771 -0.4771 2.3472 2.3472 2.5911 2.5911 3.2292 3.2292 3.5561 3.5561 3.8840 3.8840 4.0939 4.0939 4.4278 4.4278 4.8454 4.8454 6.0009 6.0009 6.5804 6.5804 7.1931 7.1931 8.9609 8.9609 9.3869 9.3869 11.0916 11.0917 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 0.9554 0.9554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2946 0.3062 ( 3485 PWs) bands (ev): -3.6430 -3.6430 -1.8890 -1.8890 -0.1927 -0.1927 2.2015 2.2015 2.5220 2.5220 2.8832 2.8832 3.3188 3.3188 3.9344 3.9344 4.2222 4.2222 4.5741 4.5741 4.8157 4.8157 5.8943 5.8943 6.9261 6.9261 7.3015 7.3015 7.8800 7.8800 11.1673 11.1673 11.5781 11.5781 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 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2946-0.7144 ( 3486 PWs) bands (ev): -3.0864 -3.0864 -2.4418 -2.4418 -0.4687 -0.4687 2.2916 2.2916 2.4815 2.4815 3.1186 3.1186 3.2506 3.2506 3.7642 3.7642 4.1524 4.1524 4.2759 4.2759 4.7468 4.7468 5.3565 5.3565 7.0144 7.0144 7.7339 7.7339 9.8520 9.8520 10.3644 10.3644 11.6760 11.6762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1179 0.0000 ( 3481 PWs) bands (ev): -4.3529 -4.3529 -0.6024 -0.6024 -0.1991 -0.1991 2.5435 2.5435 2.7055 2.7055 3.4278 3.4278 3.7832 3.7832 4.0857 4.0857 4.2528 4.2528 4.3377 4.3377 4.6563 4.6563 5.0538 5.0538 5.7502 5.7502 6.7961 6.7961 7.8862 7.8862 10.7633 10.7633 11.2722 11.2723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1179 0.2041 ( 3492 PWs) bands (ev): -4.1667 -4.1667 -1.1390 -1.1390 0.0453 0.0453 2.3657 2.3657 2.6368 2.6368 3.0677 3.0677 3.3329 3.3329 4.1185 4.1185 4.2438 4.2438 4.4892 4.4892 5.2951 5.2951 5.6001 5.6001 5.9327 5.9327 6.1776 6.1776 8.8006 8.8006 9.6173 9.6173 11.4654 11.4654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1179 0.4082 ( 3485 PWs) bands (ev): -3.6430 -3.6430 -1.8890 -1.8890 -0.1927 -0.1927 2.2015 2.2015 2.5220 2.5220 2.8832 2.8832 3.3188 3.3188 3.9344 3.9344 4.2222 4.2222 4.5741 4.5741 4.8157 4.8157 5.8943 5.8943 6.9261 6.9261 7.3015 7.3015 7.8800 7.8800 11.1673 11.1673 11.5781 11.5781 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 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1179-0.6124 ( 3478 PWs) bands (ev): -3.0829 -3.0829 -2.5078 -2.5078 -0.4269 -0.4269 2.2401 2.2401 2.4166 2.4166 2.8001 2.8001 3.4862 3.4862 3.7150 3.7150 4.3018 4.3018 4.6935 4.6935 5.0366 5.0366 5.6315 5.6315 6.0060 6.0060 8.7742 8.7742 9.4273 9.4273 10.1013 10.1013 10.7699 10.7699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1179 0.2041 ( 3497 PWs) bands (ev): -3.7939 -3.7939 -1.6430 -1.6430 -0.3739 -0.3739 2.2666 2.2666 2.4689 2.4689 2.8858 2.8858 3.5475 3.5475 3.7885 3.7885 4.4947 4.4947 4.6681 4.6681 5.3111 5.3111 5.5217 5.5217 6.2452 6.2452 8.3905 8.3905 9.0523 9.0523 9.4207 9.4207 9.7515 9.7515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1179 0.4082 ( 3493 PWs) bands (ev): -3.2956 -3.2956 -2.1569 -2.1569 -0.7736 -0.7736 2.2229 2.2229 2.3913 2.3913 2.8818 2.8818 3.4670 3.4670 3.6481 3.6481 4.1106 4.1106 4.7235 4.7235 5.5893 5.5893 6.5892 6.5892 7.2196 7.2196 7.6974 7.6974 8.7385 8.7385 9.6324 9.6324 10.8857 10.8857 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 0.7536 0.7536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1179 0.6124 ( 3475 PWs) bands (ev): -2.6627 -2.6627 -2.6602 -2.6602 -1.1585 -1.1585 2.3119 2.3119 2.4124 2.4124 2.6329 2.6329 3.5446 3.5446 3.6105 3.6105 4.0645 4.0645 5.1429 5.1429 5.4079 5.4079 6.2065 6.2065 8.0992 8.0992 8.4283 8.4283 9.1531 9.1531 9.9455 9.9455 10.1756 10.1757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1179-0.0000 ( 3479 PWs) bands (ev): -3.9739 -3.9739 -1.2610 -1.2610 -0.4770 -0.4770 2.3472 2.3472 2.5911 2.5911 3.2292 3.2292 3.5561 3.5561 3.8840 3.8840 4.0939 4.0939 4.4278 4.4278 4.8454 4.8454 6.0009 6.0009 6.5804 6.5804 7.1931 7.1931 8.9609 8.9609 9.3869 9.3869 11.0916 11.0918 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 0.9554 0.9554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2946 0.3062 ( 3493 PWs) bands (ev): -3.2956 -3.2956 -2.1569 -2.1569 -0.7736 -0.7736 2.2229 2.2229 2.3913 2.3913 2.8818 2.8818 3.4670 3.4670 3.6481 3.6481 4.1106 4.1106 4.7235 4.7235 5.5893 5.5893 6.5892 6.5892 7.2196 7.2196 7.6974 7.6974 8.7385 8.7385 9.6324 9.6324 10.8857 10.8857 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 0.7536 0.7536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2946 0.5103 ( 3484 PWs) bands (ev): -2.7588 -2.7588 -2.3016 -2.3016 -1.5640 -1.5640 2.0801 2.0801 2.3037 2.3037 2.4118 2.4118 3.6285 3.6285 3.6302 3.6302 4.0677 4.0677 5.6372 5.6372 6.8811 6.8811 7.2457 7.2457 7.8438 7.8438 8.1214 8.1214 8.2800 8.2800 9.3177 9.3177 9.8024 9.8024 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 0.3101 0.3101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2946-0.1021 ( 3485 PWs) bands (ev): -3.6430 -3.6430 -1.8890 -1.8890 -0.1927 -0.1927 2.2015 2.2015 2.5220 2.5220 2.8832 2.8832 3.3188 3.3188 3.9344 3.9344 4.2222 4.2222 4.5741 4.5741 4.8157 4.8157 5.8943 5.8943 6.9261 6.9261 7.3015 7.3015 7.8799 7.8799 11.1673 11.1673 11.5781 11.5781 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 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4714 0.4082 ( 3475 PWs) bands (ev): -2.6627 -2.6627 -2.6602 -2.6602 -1.1585 -1.1585 2.3119 2.3119 2.4124 2.4124 2.6329 2.6329 3.5446 3.5446 3.6105 3.6105 4.0645 4.0645 5.1429 5.1429 5.4079 5.4079 6.2065 6.2065 8.0992 8.0992 8.4283 8.4283 9.1531 9.1531 9.9455 9.9455 10.1756 10.1757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4714 0.6124 ( 3484 PWs) bands (ev): -2.7588 -2.7588 -2.3016 -2.3016 -1.5640 -1.5640 2.0801 2.0801 2.3037 2.3037 2.4118 2.4118 3.6285 3.6285 3.6302 3.6302 4.0677 4.0677 5.6372 5.6372 6.8811 6.8811 7.2457 7.2457 7.8438 7.8438 8.1215 8.1215 8.2800 8.2800 9.3177 9.3177 9.8024 9.8024 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 0.3101 0.3101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4714-0.2041 ( 3486 PWs) bands (ev): -3.0864 -3.0864 -2.4418 -2.4418 -0.4687 -0.4687 2.2916 2.2916 2.4815 2.4815 3.1186 3.1186 3.2506 3.2506 3.7642 3.7642 4.1524 4.1524 4.2759 4.2759 4.7468 4.7468 5.3565 5.3565 7.0144 7.0144 7.7339 7.7339 9.8520 9.8520 10.3644 10.3644 11.6759 11.6761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4714-0.0000 ( 3480 PWs) bands (ev): -3.2477 -3.2477 -2.3156 -2.3156 -0.0201 -0.0201 2.2418 2.2418 2.4688 2.4688 2.6888 2.6888 2.9133 2.9133 3.7546 3.7546 4.2702 4.2702 4.3843 4.3843 5.0915 5.0915 5.5875 5.5875 6.3266 6.3266 6.8477 6.8477 9.9974 9.9974 10.6933 10.6933 12.4717 12.7775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4125-0.1021 ( 3493 PWs) bands (ev): -3.2956 -3.2956 -2.1569 -2.1569 -0.7736 -0.7736 2.2229 2.2229 2.3913 2.3913 2.8818 2.8818 3.4670 3.4670 3.6481 3.6481 4.1106 4.1106 4.7235 4.7235 5.5893 5.5893 6.5892 6.5892 7.2196 7.2196 7.6974 7.6974 8.7385 8.7385 9.6324 9.6324 10.8857 10.8857 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 0.7536 0.7536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4125 0.3062 ( 3486 PWs) bands (ev): -3.0864 -3.0864 -2.4418 -2.4418 -0.4687 -0.4687 2.2916 2.2916 2.4815 2.4815 3.1186 3.1186 3.2506 3.2506 3.7642 3.7642 4.1524 4.1524 4.2759 4.2759 4.7468 4.7468 5.3565 5.3565 7.0144 7.0144 7.7339 7.7339 9.8520 9.8520 10.3644 10.3644 11.6759 11.6761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4125-0.7144 ( 3472 PWs) bands (ev): -2.8622 -2.8622 -2.6528 -2.6528 -0.0780 -0.0780 2.3147 2.3147 2.4533 2.4533 2.7423 2.7423 3.0101 3.0101 3.3461 3.3461 4.1994 4.1994 4.3293 4.3293 4.4737 4.4737 5.4824 5.4824 6.7701 6.7701 7.7379 7.7379 9.1860 9.1860 11.7780 11.7780 12.2009 12.2009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2357-0.0000 ( 3497 PWs) bands (ev): -3.7939 -3.7939 -1.6430 -1.6430 -0.3739 -0.3739 2.2666 2.2666 2.4689 2.4689 2.8858 2.8858 3.5475 3.5475 3.7885 3.7885 4.4947 4.4947 4.6681 4.6681 5.3112 5.3112 5.5217 5.5217 6.2452 6.2452 8.3905 8.3905 9.0523 9.0523 9.4207 9.4207 9.7515 9.7515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2357 0.2041 ( 3485 PWs) bands (ev): -3.6430 -3.6430 -1.8890 -1.8890 -0.1927 -0.1927 2.2015 2.2015 2.5220 2.5220 2.8832 2.8832 3.3188 3.3188 3.9344 3.9344 4.2222 4.2222 4.5741 4.5741 4.8157 4.8157 5.8943 5.8943 6.9261 6.9261 7.3015 7.3015 7.8800 7.8800 11.1673 11.1673 11.5780 11.5781 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 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2357 0.4082 ( 3480 PWs) bands (ev): -3.2477 -3.2477 -2.3156 -2.3156 -0.0201 -0.0201 2.2418 2.2418 2.4688 2.4688 2.6888 2.6888 2.9133 2.9133 3.7546 3.7546 4.2702 4.2702 4.3843 4.3843 5.0915 5.0915 5.5875 5.5875 6.3266 6.3266 6.8477 6.8477 9.9974 9.9974 10.6933 10.6933 12.4718 12.7770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2357-0.6124 ( 3472 PWs) bands (ev): -2.8622 -2.8622 -2.6528 -2.6528 -0.0780 -0.0780 2.3147 2.3147 2.4533 2.4533 2.7423 2.7423 3.0101 3.0101 3.3461 3.3461 4.1994 4.1994 4.3293 4.3293 4.4737 4.4737 5.4824 5.4824 6.7701 6.7701 7.7379 7.7379 9.1860 9.1860 11.7780 11.7780 12.2010 12.2010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0589 0.1021 ( 3479 PWs) bands (ev): -3.9739 -3.9739 -1.2610 -1.2610 -0.4771 -0.4771 2.3472 2.3472 2.5911 2.5911 3.2292 3.2292 3.5561 3.5561 3.8840 3.8840 4.0939 4.0939 4.4278 4.4278 4.8454 4.8454 6.0009 6.0009 6.5804 6.5804 7.1931 7.1931 8.9609 8.9609 9.3869 9.3869 11.0916 11.0917 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 0.9554 0.9554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0589 0.3062 ( 3485 PWs) bands (ev): -3.6430 -3.6430 -1.8890 -1.8890 -0.1927 -0.1927 2.2015 2.2015 2.5220 2.5220 2.8832 2.8832 3.3188 3.3188 3.9344 3.9344 4.2222 4.2222 4.5741 4.5741 4.8157 4.8157 5.8943 5.8943 6.9261 6.9261 7.3015 7.3015 7.8800 7.8800 11.1673 11.1673 11.5781 11.5781 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 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0589 0.5103 ( 3486 PWs) bands (ev): -3.0864 -3.0864 -2.4418 -2.4418 -0.4687 -0.4687 2.2916 2.2916 2.4815 2.4815 3.1186 3.1186 3.2506 3.2506 3.7642 3.7642 4.1524 4.1524 4.2759 4.2759 4.7468 4.7468 5.3565 5.3565 7.0144 7.0144 7.7339 7.7339 9.8520 9.8520 10.3644 10.3644 11.6759 11.6760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1768-0.3062 ( 3484 PWs) bands (ev): -3.1809 -3.1809 -2.4562 -2.4562 -0.4497 -0.4497 2.1193 2.1193 2.3061 2.3061 2.6764 2.6764 3.5032 3.5032 3.7412 3.7412 4.5409 4.5409 4.7525 4.7525 5.2440 5.2440 6.8154 6.8154 7.0501 7.0501 7.4902 7.4902 8.2777 8.2777 9.7839 9.7839 11.9921 11.9926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1768-0.1021 ( 3493 PWs) bands (ev): -3.2956 -3.2956 -2.1569 -2.1569 -0.7736 -0.7736 2.2229 2.2229 2.3913 2.3913 2.8818 2.8818 3.4670 3.4670 3.6481 3.6481 4.1106 4.1106 4.7235 4.7235 5.5893 5.5893 6.5892 6.5892 7.2196 7.2196 7.6974 7.6974 8.7385 8.7385 9.6324 9.6324 10.8857 10.8857 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 0.7536 0.7536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2041 ( 3493 PWs) bands (ev): -3.2956 -3.2956 -2.1569 -2.1569 -0.7736 -0.7736 2.2229 2.2229 2.3913 2.3913 2.8818 2.8818 3.4670 3.4670 3.6481 3.6481 4.1106 4.1106 4.7235 4.7235 5.5893 5.5893 6.5892 6.5892 7.2196 7.2196 7.6974 7.6974 8.7385 8.7385 9.6324 9.6324 10.8857 10.8857 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 0.7536 0.7536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 3484 PWs) bands (ev): -3.4213 -3.4213 -1.4715 -1.4715 -1.4713 -1.4713 2.3267 2.3267 2.4521 2.4521 2.5040 2.5040 3.5720 3.5720 3.6948 3.6948 4.0559 4.0559 5.1907 5.1907 6.0285 6.0285 6.2594 6.2594 7.9778 7.9778 8.0864 8.0864 9.1189 9.1189 9.4456 9.4456 9.5652 9.5652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.8165 ( 3478 PWs) bands (ev): -3.0829 -3.0829 -2.5078 -2.5078 -0.4269 -0.4269 2.2401 2.2401 2.4166 2.4166 2.8001 2.8001 3.4862 3.4862 3.7150 3.7150 4.3018 4.3018 4.6935 4.6935 5.0366 5.0366 5.6315 5.6315 6.0060 6.0060 8.7742 8.7742 9.4273 9.4273 10.1013 10.1013 10.7699 10.7699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.6124 ( 3486 PWs) bands (ev): -3.0864 -3.0864 -2.4418 -2.4418 -0.4687 -0.4687 2.2916 2.2916 2.4815 2.4815 3.1186 3.1186 3.2506 3.2506 3.7642 3.7642 4.1524 4.1524 4.2759 4.2759 4.7468 4.7468 5.3565 5.3565 7.0144 7.0144 7.7339 7.7339 9.8520 9.8520 10.3644 10.3644 11.6760 11.6760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1768-0.1021 ( 3493 PWs) bands (ev): -3.2956 -3.2956 -2.1569 -2.1569 -0.7736 -0.7736 2.2229 2.2229 2.3913 2.3913 2.8818 2.8818 3.4670 3.4670 3.6481 3.6481 4.1106 4.1106 4.7235 4.7235 5.5893 5.5893 6.5892 6.5892 7.2196 7.2196 7.6974 7.6974 8.7385 8.7385 9.6324 9.6324 10.8857 10.8857 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 0.7536 0.7536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1768 0.3062 ( 3486 PWs) bands (ev): -3.0864 -3.0864 -2.4418 -2.4418 -0.4687 -0.4687 2.2916 2.2916 2.4815 2.4815 3.1186 3.1186 3.2506 3.2506 3.7642 3.7642 4.1524 4.1524 4.2759 4.2759 4.7468 4.7468 5.3565 5.3565 7.0144 7.0144 7.7339 7.7339 9.8520 9.8520 10.3644 10.3644 11.6760 11.6761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1768-0.7144 ( 3472 PWs) bands (ev): -2.8622 -2.8622 -2.6528 -2.6528 -0.0780 -0.0780 2.3147 2.3147 2.4533 2.4533 2.7423 2.7423 3.0101 3.0101 3.3461 3.3461 4.1994 4.1994 4.3293 4.3293 4.4737 4.4737 5.4824 5.4824 6.7701 6.7701 7.7379 7.7379 9.1860 9.1860 11.7780 11.7780 12.2009 12.2009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.6124 ( 3484 PWs) bands (ev): -3.1809 -3.1809 -2.4562 -2.4562 -0.4497 -0.4497 2.1193 2.1193 2.3061 2.3061 2.6764 2.6764 3.5032 3.5032 3.7412 3.7412 4.5409 4.5409 4.7525 4.7525 5.2440 5.2440 6.8154 6.8154 7.0501 7.0501 7.4902 7.4902 8.2777 8.2777 9.7839 9.7839 11.9919 11.9923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.4082 ( 3478 PWs) bands (ev): -3.0829 -3.0829 -2.5078 -2.5078 -0.4269 -0.4269 2.2401 2.2401 2.4166 2.4166 2.8001 2.8001 3.4862 3.4862 3.7150 3.7150 4.3018 4.3018 4.6935 4.6935 5.0366 5.0366 5.6315 5.6315 6.0060 6.0060 8.7742 8.7742 9.4273 9.4273 10.1013 10.1013 10.7699 10.7699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.2041 ( 3472 PWs) bands (ev): -2.8622 -2.8622 -2.6528 -2.6528 -0.0780 -0.0780 2.3147 2.3147 2.4533 2.4533 2.7423 2.7423 3.0101 3.0101 3.3461 3.3461 4.1994 4.1994 4.3293 4.3293 4.4737 4.4737 5.4824 5.4824 6.7701 6.7701 7.7379 7.7379 9.1860 9.1860 11.7780 11.7780 12.2010 12.2010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-1.2247 ( 3468 PWs) bands (ev): -2.7357 -2.7357 -2.7356 -2.7356 0.3227 0.3227 2.3438 2.3438 2.3678 2.3678 2.3678 2.3678 2.7701 2.7701 2.7701 2.7701 4.1990 4.1990 4.3670 4.3670 4.3670 4.3670 6.6243 6.6243 7.3643 7.3643 7.5001 7.5001 7.5001 7.5001 13.0145 13.0145 13.0145 13.0145 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2348 ev ! total energy = -144.80893816 Ry Harris-Foulkes estimate = -144.80893816 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -6.72724869 Ry hartree contribution = 20.62765287 Ry xc contribution = -68.28341080 Ry ewald contribution = -90.42556438 Ry smearing contrib. (-TS) = -0.00036715 Ry convergence has been achieved in 10 iterations Writing output data file Sb3Au.save init_run : 2.00s CPU 2.12s WALL ( 1 calls) electrons : 63.82s CPU 64.95s WALL ( 1 calls) Called by init_run: wfcinit : 1.72s CPU 1.76s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 51.95s CPU 52.91s WALL ( 11 calls) sum_band : 10.75s CPU 10.88s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.07s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.07s WALL ( 11 calls) newd : 1.00s CPU 1.07s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.12s WALL ( 1564 calls) cegterg : 49.18s CPU 49.79s WALL ( 748 calls) Called by sum_band: sum_band:bec : 3.22s CPU 3.03s WALL ( 748 calls) addusdens : 0.87s CPU 0.87s WALL ( 11 calls) Called by *egterg: h_psi : 36.32s CPU 36.87s WALL ( 3026 calls) s_psi : 1.66s CPU 1.72s WALL ( 3026 calls) g_psi : 0.06s CPU 0.06s WALL ( 2210 calls) cdiaghg : 9.47s CPU 9.53s WALL ( 2890 calls) cegterg:over : 1.02s CPU 0.97s WALL ( 2210 calls) cegterg:upda : 0.78s CPU 0.82s WALL ( 2210 calls) cegterg:last : 0.35s CPU 0.37s WALL ( 800 calls) cdiaghg:chol : 0.57s CPU 0.57s WALL ( 2890 calls) cdiaghg:inve : 0.19s CPU 0.21s WALL ( 2890 calls) cdiaghg:para : 0.58s CPU 0.61s WALL ( 5780 calls) Called by h_psi: h_psi:vloc : 32.24s CPU 32.86s WALL ( 3026 calls) h_psi:vnl : 4.04s CPU 3.95s WALL ( 3026 calls) add_vuspsi : 2.08s CPU 2.06s WALL ( 3026 calls) General routines calbec : 2.40s CPU 2.40s WALL ( 3774 calls) fft : 0.17s CPU 0.14s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 34.97s CPU 35.78s WALL ( 341036 calls) interpolate : 0.05s CPU 0.06s WALL ( 88 calls) Parallel routines fft_scatter : 11.86s CPU 12.22s WALL ( 341459 calls) PWSCF : 1m 9.52s CPU 1m12.60s WALL This run was terminated on: 13:36: 4 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=