Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:47: 7 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 13 4 1236 604 92 Max 22 14 5 1246 629 101 Sum 1557 979 289 89413 44471 7025 bravais-lattice index = 14 lattice parameter (alat) = 8.2326 a.u. unit-cell volume = 1406.1189 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 242.0000 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)= 8.232591 celldm(2)= 1.188224 celldm(3)= 2.164742 celldm(4)= 0.200309 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.188224 0.000000 ) a(3) = ( 0.000000 0.433616 2.120869 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.841592 -0.172065 ) b(3) = ( 0.000000 0.000000 0.471505 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops., with inversion, found (note: 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 46 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1571683), wk = 0.0222222 k( 3) = ( 0.0000000 0.1683184 -0.0344131), wk = 0.0222222 k( 4) = ( 0.0000000 0.1683184 0.1227552), wk = 0.0222222 k( 5) = ( 0.0000000 0.1683184 -0.1915813), wk = 0.0222222 k( 6) = ( 0.0000000 0.3366367 -0.0688261), wk = 0.0222222 k( 7) = ( 0.0000000 0.3366367 0.0883422), wk = 0.0222222 k( 8) = ( 0.0000000 0.3366367 -0.2259944), wk = 0.0222222 k( 9) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 10) = ( 0.1666667 -0.0000000 0.1571683), wk = 0.0222222 k( 11) = ( 0.1666667 0.1683184 -0.0344131), wk = 0.0222222 k( 12) = ( 0.1666667 0.1683184 0.1227552), wk = 0.0222222 k( 13) = ( 0.1666667 0.1683184 -0.1915813), wk = 0.0222222 k( 14) = ( 0.1666667 0.3366367 -0.0688261), wk = 0.0222222 k( 15) = ( 0.1666667 0.3366367 0.0883422), wk = 0.0222222 k( 16) = ( 0.1666667 0.3366367 -0.2259944), wk = 0.0222222 k( 17) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 18) = ( 0.3333333 -0.0000000 0.1571683), wk = 0.0222222 k( 19) = ( 0.3333333 0.1683184 -0.0344131), wk = 0.0222222 k( 20) = ( 0.3333333 0.1683184 0.1227552), wk = 0.0222222 k( 21) = ( 0.3333333 0.1683184 -0.1915813), wk = 0.0222222 k( 22) = ( 0.3333333 0.3366367 -0.0688261), wk = 0.0222222 k( 23) = ( 0.3333333 0.3366367 0.0883422), wk = 0.0222222 k( 24) = ( 0.3333333 0.3366367 -0.2259944), wk = 0.0222222 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 26) = ( -0.5000000 0.0000000 0.1571683), wk = 0.0222222 k( 27) = ( -0.5000000 0.1683184 -0.0344131), wk = 0.0222222 k( 28) = ( -0.5000000 0.1683184 0.1227552), wk = 0.0222222 k( 29) = ( -0.5000000 0.1683184 -0.1915813), wk = 0.0222222 k( 30) = ( -0.5000000 0.3366367 -0.0688261), wk = 0.0222222 k( 31) = ( -0.5000000 0.3366367 0.0883422), wk = 0.0222222 k( 32) = ( -0.5000000 0.3366367 -0.2259944), wk = 0.0222222 k( 33) = ( 0.1666667 -0.0000000 -0.1571683), wk = 0.0222222 k( 34) = ( 0.1666667 -0.1683184 0.0344131), wk = 0.0222222 k( 35) = ( 0.1666667 -0.1683184 -0.1227552), wk = 0.0222222 k( 36) = ( 0.1666667 -0.1683184 0.1915813), wk = 0.0222222 k( 37) = ( 0.1666667 -0.3366367 0.0688261), wk = 0.0222222 k( 38) = ( 0.1666667 -0.3366367 -0.0883422), wk = 0.0222222 k( 39) = ( 0.1666667 -0.3366367 0.2259944), wk = 0.0222222 k( 40) = ( 0.3333333 -0.0000000 -0.1571683), wk = 0.0222222 k( 41) = ( 0.3333333 -0.1683184 0.0344131), wk = 0.0222222 k( 42) = ( 0.3333333 -0.1683184 -0.1227552), wk = 0.0222222 k( 43) = ( 0.3333333 -0.1683184 0.1915813), wk = 0.0222222 k( 44) = ( 0.3333333 -0.3366367 0.0688261), wk = 0.0222222 k( 45) = ( 0.3333333 -0.3366367 -0.0883422), wk = 0.0222222 k( 46) = ( 0.3333333 -0.3366367 0.2259944), wk = 0.0222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0222222 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0222222 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0222222 k( 9) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0222222 k( 10) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0222222 k( 11) = ( 0.1666667 0.2000000 0.0000000), wk = 0.0222222 k( 12) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0222222 k( 13) = ( 0.1666667 0.2000000 -0.3333333), wk = 0.0222222 k( 14) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0222222 k( 15) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0222222 k( 16) = ( 0.1666667 0.4000000 -0.3333333), wk = 0.0222222 k( 17) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0222222 k( 18) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0222222 k( 19) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0222222 k( 21) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0222222 k( 22) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0222222 k( 24) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0222222 k( 25) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0111111 k( 26) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 27) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0222222 k( 28) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0222222 k( 29) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0222222 k( 30) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0222222 k( 31) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0222222 k( 32) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0222222 k( 33) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0222222 k( 34) = ( 0.1666667 -0.2000000 0.0000000), wk = 0.0222222 k( 35) = ( 0.1666667 -0.2000000 -0.3333333), wk = 0.0222222 k( 36) = ( 0.1666667 -0.2000000 0.3333333), wk = 0.0222222 k( 37) = ( 0.1666667 -0.4000000 -0.0000000), wk = 0.0222222 k( 38) = ( 0.1666667 -0.4000000 -0.3333333), wk = 0.0222222 k( 39) = ( 0.1666667 -0.4000000 0.3333333), wk = 0.0222222 k( 40) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0222222 k( 41) = ( 0.3333333 -0.2000000 0.0000000), wk = 0.0222222 k( 42) = ( 0.3333333 -0.2000000 -0.3333333), wk = 0.0222222 k( 43) = ( 0.3333333 -0.2000000 0.3333333), wk = 0.0222222 k( 44) = ( 0.3333333 -0.4000000 0.0000000), wk = 0.0222222 k( 45) = ( 0.3333333 -0.4000000 -0.3333333), wk = 0.0222222 k( 46) = ( 0.3333333 -0.4000000 0.3333333), wk = 0.0222222 Dense grid: 89413 G-vectors FFT dimensions: ( 45, 50, 90) Smooth grid: 44471 G-vectors FFT dimensions: ( 36, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 162, 48) NL pseudopotentials 0.25 Mb ( 81, 206) Each V/rho on FFT grid 0.07 Mb ( 4500) Each G-vector array 0.01 Mb ( 1246) G-vector shells 0.01 Mb ( 1203) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.47 Mb ( 162, 192) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.30 Mb ( 206, 2, 48) Arrays for rho mixing 0.55 Mb ( 4500, 8) Initial potential from superposition of free atoms starting charge 39.96358, renormalised to 40.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 39.6 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 6.4 total cpu time spent up to now is 52.6 secs total energy = -205.54583429 Ry Harris-Foulkes estimate = -205.56684561 Ry estimated scf accuracy < 0.05517401 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 4.2 total cpu time spent up to now is 70.1 secs total energy = -205.55175930 Ry Harris-Foulkes estimate = -205.55887985 Ry estimated scf accuracy < 0.01370504 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-05, avg # of iterations = 4.7 total cpu time spent up to now is 91.5 secs total energy = -205.55242539 Ry Harris-Foulkes estimate = -205.55823858 Ry estimated scf accuracy < 0.01230285 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-05, avg # of iterations = 4.2 total cpu time spent up to now is 109.8 secs total energy = -205.55538570 Ry Harris-Foulkes estimate = -205.55697625 Ry estimated scf accuracy < 0.00479184 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 2.4 total cpu time spent up to now is 123.3 secs total energy = -205.55611790 Ry Harris-Foulkes estimate = -205.55612714 Ry estimated scf accuracy < 0.00004459 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 4.7 total cpu time spent up to now is 145.8 secs total energy = -205.55615371 Ry Harris-Foulkes estimate = -205.55615556 Ry estimated scf accuracy < 0.00000856 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 2.0 total cpu time spent up to now is 158.0 secs total energy = -205.55615445 Ry Harris-Foulkes estimate = -205.55615471 Ry estimated scf accuracy < 0.00000127 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-09, avg # of iterations = 3.6 total cpu time spent up to now is 175.0 secs total energy = -205.55615479 Ry Harris-Foulkes estimate = -205.55615479 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-10, avg # of iterations = 2.9 total cpu time spent up to now is 189.9 secs total energy = -205.55615480 Ry Harris-Foulkes estimate = -205.55615480 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-11, avg # of iterations = 3.0 total cpu time spent up to now is 204.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5559 PWs) bands (ev): -20.5050 -20.5050 -20.4913 -20.4913 -7.2347 -7.2347 -7.1424 -7.1424 -5.4778 -5.4778 -5.2100 -5.2100 -5.0994 -5.0994 -5.0389 -5.0389 -3.6943 -3.6943 -2.8512 -2.8512 -0.2868 -0.2868 0.8202 0.8202 4.6257 4.6257 4.8045 4.8045 4.9349 4.9349 4.9677 4.9677 5.1516 5.1516 5.3608 5.3608 6.8271 6.8271 7.5481 7.5481 7.9062 7.9062 8.1216 8.1216 9.0212 9.0212 9.0783 9.0783 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1572 ( 5560 PWs) bands (ev): -20.5045 -20.5045 -20.4919 -20.4919 -7.2156 -7.2156 -7.1605 -7.1605 -5.4219 -5.4219 -5.2828 -5.2828 -5.0929 -5.0929 -5.0677 -5.0677 -3.4947 -3.4947 -3.0638 -3.0638 -0.1250 -0.1250 0.7473 0.7473 4.1720 4.1720 4.5823 4.5823 5.0159 5.0159 5.0624 5.0624 5.1773 5.1773 6.0304 6.0304 6.6762 6.6762 7.7102 7.7102 7.8723 7.8724 8.2619 8.2619 8.7281 8.7281 9.1717 9.1717 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 0.1070 0.1070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683-0.0344 ( 5550 PWs) bands (ev): -20.5037 -20.5037 -20.4903 -20.4903 -7.2335 -7.2335 -7.1701 -7.1701 -5.4606 -5.4606 -5.3346 -5.3346 -5.1191 -5.1191 -5.0504 -5.0504 -3.4028 -3.4028 -2.9176 -2.9176 -0.1427 -0.1427 0.4875 0.4875 4.3933 4.3933 4.8332 4.8332 4.8907 4.8907 5.1325 5.1325 5.3984 5.3984 5.5496 5.5496 6.6954 6.6954 7.2389 7.2389 7.6861 7.6861 8.3555 8.3555 8.5072 8.5072 9.4226 9.4226 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 0.4140 0.4140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683 0.1228 ( 5569 PWs) bands (ev): -20.5034 -20.5034 -20.4906 -20.4906 -7.2294 -7.2294 -7.1733 -7.1733 -5.4567 -5.4567 -5.3316 -5.3316 -5.1178 -5.1178 -5.0649 -5.0649 -3.3792 -3.3792 -2.9508 -2.9508 -0.0031 -0.0031 0.3879 0.3879 4.0679 4.0679 4.7652 4.7652 4.9511 4.9511 5.0604 5.0604 5.3982 5.3982 6.2204 6.2204 6.6314 6.6314 7.0448 7.0448 7.8307 7.8307 8.3884 8.3884 8.6000 8.6000 9.2619 9.2619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683-0.1916 ( 5561 PWs) bands (ev): -20.5032 -20.5032 -20.4908 -20.4908 -7.2150 -7.2150 -7.1874 -7.1874 -5.4258 -5.4258 -5.3631 -5.3631 -5.1071 -5.1071 -5.0881 -5.0881 -3.2231 -3.2231 -3.1049 -3.1049 -0.0115 -0.0115 0.4266 0.4266 3.8833 3.8833 4.8643 4.8643 4.9764 4.9764 5.1054 5.1054 5.4489 5.4489 6.1372 6.1372 6.7059 6.7059 7.1480 7.1480 7.8320 7.8320 8.5031 8.5031 8.6958 8.6958 8.8444 8.8444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3366-0.0688 ( 5549 PWs) bands (ev): -20.5016 -20.5016 -20.4887 -20.4887 -7.2325 -7.2325 -7.2174 -7.2174 -5.5161 -5.5161 -5.4064 -5.4064 -5.1247 -5.1247 -5.0629 -5.0629 -3.0511 -3.0511 -2.9337 -2.9337 -0.2051 -0.2051 0.3157 0.3157 3.8976 3.8976 4.6948 4.6948 5.1306 5.1306 5.3436 5.3436 5.4777 5.4777 6.0061 6.0061 6.5382 6.5382 7.3694 7.3694 7.7849 7.7849 7.9236 7.9236 8.1000 8.1000 8.9232 8.9232 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3366 0.0883 ( 5530 PWs) bands (ev): -20.5014 -20.5014 -20.4888 -20.4888 -7.2373 -7.2373 -7.2116 -7.2116 -5.4823 -5.4823 -5.4457 -5.4457 -5.1318 -5.1318 -5.0547 -5.0547 -3.0292 -3.0292 -2.9559 -2.9559 -0.1452 -0.1452 0.2740 0.2740 4.0357 4.0357 4.3506 4.3506 4.8257 4.8257 5.3126 5.3126 5.8025 5.8025 6.2844 6.2844 6.7942 6.7942 7.0823 7.0823 7.7856 7.7856 7.9426 7.9426 8.2035 8.2035 8.9692 8.9692 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3366-0.2260 ( 5525 PWs) bands (ev): -20.5013 -20.5013 -20.4889 -20.4889 -7.2321 -7.2321 -7.2167 -7.2167 -5.5107 -5.5107 -5.4101 -5.4101 -5.1213 -5.1213 -5.0731 -5.0731 -3.0754 -3.0754 -2.9075 -2.9075 -0.1679 -0.1679 0.3137 0.3137 3.7129 3.7129 4.6536 4.6536 4.8530 4.8530 5.3479 5.3479 5.8055 5.8055 6.3099 6.3099 6.5920 6.5920 7.3730 7.3730 7.6875 7.6875 8.1570 8.1570 8.3595 8.3595 8.8034 8.8034 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 0.3893 0.3893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 5574 PWs) bands (ev): -20.4989 -20.4989 -20.4870 -20.4870 -7.2397 -7.2397 -7.1639 -7.1639 -5.4486 -5.4486 -5.2065 -5.2065 -5.1666 -5.1666 -5.1391 -5.1391 -3.4251 -3.4251 -2.7043 -2.7043 -0.3128 -0.3128 0.4393 0.4393 3.6766 3.6766 4.6167 4.6167 4.9300 4.9300 5.0558 5.0558 5.3036 5.3036 5.6413 5.6413 6.5468 6.5468 7.2217 7.2217 8.4386 8.4386 8.6105 8.6105 8.7706 8.7706 8.9444 8.9444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1572 ( 5572 PWs) bands (ev): -20.4985 -20.4985 -20.4875 -20.4875 -7.2247 -7.2247 -7.1786 -7.1786 -5.4024 -5.4024 -5.2779 -5.2779 -5.1593 -5.1593 -5.1410 -5.1410 -3.2601 -3.2601 -2.8938 -2.8938 -0.1974 -0.1974 0.3978 0.3978 3.8089 3.8089 4.2766 4.2766 4.7653 4.7653 5.0057 5.0057 5.1717 5.1717 6.1561 6.1561 6.8297 6.8297 7.2398 7.2398 8.0119 8.0119 8.6590 8.6590 8.7851 8.7851 9.2419 9.2419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1683-0.0344 ( 5558 PWs) bands (ev): -20.4977 -20.4977 -20.4860 -20.4860 -7.2386 -7.2386 -7.1855 -7.1855 -5.4268 -5.4268 -5.3203 -5.3203 -5.1853 -5.1853 -5.1254 -5.1254 -3.1939 -3.1939 -2.7617 -2.7617 -0.2478 -0.2478 0.2259 0.2259 3.8313 3.8313 4.2074 4.2074 4.6827 4.6827 5.2497 5.2497 5.4852 5.4852 5.8250 5.8250 6.5371 6.5371 6.9173 6.9173 8.1087 8.1087 8.4919 8.4919 8.9573 8.9573 9.4431 9.4431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1683 0.1228 ( 5561 PWs) bands (ev): -20.4974 -20.4974 -20.4863 -20.4863 -7.2353 -7.2353 -7.1884 -7.1884 -5.4235 -5.4235 -5.3160 -5.3160 -5.1855 -5.1855 -5.1363 -5.1363 -3.1647 -3.1647 -2.8032 -2.8032 -0.1549 -0.1549 0.1751 0.1751 3.8470 3.8470 4.0763 4.0763 4.5453 4.5453 4.9456 4.9456 5.8403 5.8403 6.1371 6.1371 6.7476 6.7476 6.9213 6.9213 7.9421 7.9421 8.3759 8.3759 8.8783 8.8783 9.0477 9.0477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1683-0.1916 ( 5568 PWs) bands (ev): -20.4972 -20.4972 -20.4865 -20.4865 -7.2240 -7.2240 -7.1997 -7.1997 -5.3999 -5.3999 -5.3406 -5.3406 -5.1775 -5.1775 -5.1500 -5.1500 -3.0437 -3.0437 -2.9253 -2.9253 -0.1455 -0.1455 0.1731 0.1731 3.9193 3.9193 4.1503 4.1503 4.2836 4.2836 5.0415 5.0415 5.8138 5.8138 6.1648 6.1648 6.6277 6.6277 7.0867 7.0867 8.1384 8.1384 8.2811 8.2811 8.9022 8.9022 9.1641 9.1641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3366-0.0688 ( 5542 PWs) bands (ev): -20.4956 -20.4956 -20.4844 -20.4844 -7.2377 -7.2377 -7.2226 -7.2226 -5.4771 -5.4771 -5.3743 -5.3743 -5.1926 -5.1926 -5.1226 -5.1226 -2.8949 -2.8949 -2.7885 -2.7885 -0.2799 -0.2799 -0.0084 -0.0084 3.9100 3.9100 4.2270 4.2270 4.4819 4.4819 5.1662 5.1662 5.4171 5.4171 5.9133 5.9133 6.1771 6.1771 6.9960 6.9960 8.3069 8.3069 8.6929 8.6929 8.8443 8.8443 9.3635 9.3635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3366 0.0883 ( 5546 PWs) bands (ev): -20.4954 -20.4954 -20.4845 -20.4845 -7.2417 -7.2417 -7.2180 -7.2180 -5.4478 -5.4478 -5.4074 -5.4074 -5.1970 -5.1970 -5.1182 -5.1182 -2.8888 -2.8888 -2.7951 -2.7951 -0.2332 -0.2332 -0.0312 -0.0312 4.0587 4.0587 4.1511 4.1511 4.2926 4.2926 4.6695 4.6695 5.9195 5.9195 6.0680 6.0680 6.3964 6.3964 6.9262 6.9262 8.3226 8.3226 8.4553 8.4553 8.7523 8.7523 9.5832 9.5832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3366-0.2260 ( 5537 PWs) bands (ev): -20.4953 -20.4953 -20.4846 -20.4846 -7.2370 -7.2370 -7.2226 -7.2226 -5.4711 -5.4711 -5.3787 -5.3787 -5.1880 -5.1880 -5.1325 -5.1325 -2.9125 -2.9125 -2.7709 -2.7709 -0.2372 -0.2372 -0.0219 -0.0219 3.9209 3.9209 4.0649 4.0649 4.3418 4.3418 4.8753 4.8753 5.9174 5.9174 6.0827 6.0827 6.3971 6.3971 6.9712 6.9712 8.3691 8.3691 8.5331 8.5331 8.8380 8.8380 9.3829 9.3829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 5580 PWs) bands (ev): -20.4860 -20.4860 -20.4791 -20.4791 -7.2534 -7.2534 -7.2145 -7.2145 -5.4184 -5.4184 -5.3282 -5.3282 -5.2314 -5.2314 -5.1785 -5.1785 -2.7328 -2.7328 -2.2514 -2.2514 -0.7070 -0.7070 -0.5554 -0.5554 3.1070 3.1070 4.6823 4.6823 4.7393 4.7393 5.2029 5.2029 5.2558 5.2558 5.9276 5.9276 6.1828 6.1828 6.4444 6.4444 7.7130 7.7130 8.2269 8.2269 8.8132 8.8132 9.0373 9.0373 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 0.0887 0.0887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1572 ( 5567 PWs) bands (ev): -20.4857 -20.4857 -20.4794 -20.4794 -7.2468 -7.2468 -7.2222 -7.2222 -5.4080 -5.4080 -5.3529 -5.3529 -5.2120 -5.2120 -5.1811 -5.1811 -2.6294 -2.6294 -2.3877 -2.3877 -0.6919 -0.6919 -0.5486 -0.5486 3.3556 3.3556 4.3159 4.3159 4.9735 4.9735 5.1055 5.1055 5.3065 5.3065 5.4388 5.4388 6.2113 6.2113 6.5507 6.5507 7.9208 7.9208 8.1294 8.1294 8.6800 8.6800 9.6204 9.6204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1683-0.0344 ( 5575 PWs) bands (ev): -20.4848 -20.4848 -20.4781 -20.4781 -7.2527 -7.2527 -7.2242 -7.2242 -5.3932 -5.3932 -5.3352 -5.3352 -5.2653 -5.2653 -5.2021 -5.2021 -2.6147 -2.6147 -2.2896 -2.2896 -0.7731 -0.7731 -0.5837 -0.5837 3.3138 3.3138 3.9931 3.9931 4.5596 4.5596 5.1261 5.1261 5.4249 5.4249 5.8096 5.8096 6.1781 6.1781 6.4785 6.4785 7.9471 7.9471 8.2536 8.2536 9.2148 9.2148 9.6939 9.6939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1683 0.1228 ( 5563 PWs) bands (ev): -20.4846 -20.4846 -20.4782 -20.4782 -7.2511 -7.2511 -7.2261 -7.2261 -5.3926 -5.3926 -5.3421 -5.3421 -5.2560 -5.2560 -5.2043 -5.2043 -2.5715 -2.5715 -2.3474 -2.3474 -0.7659 -0.7659 -0.5766 -0.5766 3.5043 3.5043 3.7845 3.7845 4.7635 4.7635 5.0460 5.0460 5.3126 5.3126 5.5626 5.5626 6.1377 6.1377 6.6640 6.6640 7.8674 7.8674 8.3237 8.3237 9.4036 9.4036 9.7859 9.7859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1683-0.1916 ( 5569 PWs) bands (ev): -20.4845 -20.4845 -20.4783 -20.4783 -7.2460 -7.2460 -7.2316 -7.2316 -5.3933 -5.3933 -5.3496 -5.3496 -5.2416 -5.2416 -5.2090 -5.2090 -2.5289 -2.5289 -2.3931 -2.3931 -0.7632 -0.7632 -0.5813 -0.5813 3.4432 3.4432 3.8780 3.8780 4.7904 4.7904 4.9434 4.9434 5.3114 5.3114 5.5765 5.5765 6.1592 6.1592 6.5979 6.5979 8.0262 8.0262 8.6812 8.6812 9.3343 9.3343 9.7107 9.7108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3366-0.0688 ( 5561 PWs) bands (ev): -20.4829 -20.4829 -20.4764 -20.4764 -7.2523 -7.2523 -7.2411 -7.2411 -5.4113 -5.4113 -5.3238 -5.3238 -5.2925 -5.2925 -5.2139 -5.2139 -2.4866 -2.4866 -2.2838 -2.2838 -0.8889 -0.8889 -0.6532 -0.6532 3.3182 3.3182 3.9295 3.9295 4.3555 4.3555 4.8589 4.8589 5.1429 5.1429 5.7029 5.7029 6.1317 6.1317 6.3652 6.3652 8.6693 8.6693 8.9984 8.9984 9.5347 9.5347 10.1443 10.1443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3366 0.0883 ( 5563 PWs) bands (ev): -20.4828 -20.4828 -20.4765 -20.4765 -7.2541 -7.2541 -7.2390 -7.2390 -5.3959 -5.3959 -5.3432 -5.3432 -5.2900 -5.2900 -5.2137 -5.2137 -2.4900 -2.4900 -2.2901 -2.2901 -0.8635 -0.8635 -0.6539 -0.6539 3.3378 3.3378 3.8996 3.8996 4.4696 4.4696 4.6293 4.6293 5.1150 5.1150 5.7031 5.7031 6.1063 6.1063 6.4858 6.4858 8.6905 8.6905 8.9248 8.9248 9.7839 9.7839 10.3609 10.3609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3366-0.2260 ( 5567 PWs) bands (ev): -20.4827 -20.4827 -20.4765 -20.4765 -7.2517 -7.2517 -7.2417 -7.2417 -5.4053 -5.4053 -5.3429 -5.3429 -5.2731 -5.2731 -5.2206 -5.2206 -2.4863 -2.4863 -2.2918 -2.2918 -0.8690 -0.8690 -0.6514 -0.6514 3.2314 3.2314 3.9653 3.9653 4.5141 4.5141 4.6708 4.6708 5.1495 5.1495 5.6646 5.6646 6.1149 6.1149 6.4902 6.4902 8.6049 8.6049 9.2116 9.2116 9.8325 9.8325 9.9572 9.9572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 5564 PWs) bands (ev): -20.4773 -20.4773 -20.4773 -20.4773 -7.2530 -7.2530 -7.2530 -7.2530 -5.4155 -5.4155 -5.4155 -5.4155 -5.1984 -5.1984 -5.1984 -5.1984 -1.7399 -1.7399 -1.7399 -1.7399 -1.5028 -1.5028 -1.5028 -1.5028 3.6407 3.6407 3.6407 3.6407 5.1408 5.1408 5.1408 5.1408 5.5599 5.5599 5.5599 5.5599 6.3737 6.3737 6.3737 6.3737 7.8348 7.8348 7.8348 7.8348 8.0273 8.0273 8.0273 8.0273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1572 ( 5576 PWs) bands (ev): -20.4773 -20.4773 -20.4773 -20.4773 -7.2538 -7.2538 -7.2538 -7.2538 -5.4245 -5.4245 -5.4238 -5.4238 -5.1854 -5.1854 -5.1846 -5.1846 -1.7349 -1.7349 -1.7348 -1.7348 -1.5244 -1.5244 -1.5243 -1.5243 3.8846 3.8846 3.8870 3.8870 4.9539 4.9539 4.9832 4.9832 5.4802 5.4802 5.5186 5.5186 5.9077 5.9077 5.9092 5.9092 7.8591 7.8591 7.8635 7.8635 8.9345 8.9345 8.9563 8.9563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1683-0.0344 ( 5580 PWs) bands (ev): -20.4762 -20.4762 -20.4762 -20.4762 -7.2548 -7.2548 -7.2545 -7.2545 -5.4062 -5.4062 -5.3909 -5.3909 -5.2334 -5.2334 -5.2143 -5.2143 -1.7468 -1.7468 -1.7463 -1.7463 -1.5144 -1.5144 -1.5036 -1.5036 3.6452 3.6452 3.6723 3.6723 4.6337 4.6337 4.6548 4.6548 5.4997 5.4997 5.5752 5.5752 6.2652 6.2652 6.2823 6.2823 8.1641 8.1641 8.2358 8.2358 8.9366 8.9366 8.9848 8.9848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1683 0.1228 ( 5558 PWs) bands (ev): -20.4762 -20.4762 -20.4762 -20.4762 -7.2550 -7.2550 -7.2548 -7.2548 -5.4075 -5.4075 -5.3980 -5.3980 -5.2246 -5.2246 -5.2117 -5.2117 -1.7036 -1.7036 -1.6956 -1.6956 -1.5762 -1.5762 -1.5578 -1.5578 3.8631 3.8631 3.9117 3.9117 4.4685 4.4685 4.4793 4.4793 5.5701 5.5701 5.5792 5.5792 5.8611 5.8611 5.9511 5.9511 8.4230 8.4230 8.4743 8.4743 9.0933 9.0933 9.1538 9.1538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1683-0.1916 ( 5572 PWs) bands (ev): -20.4762 -20.4762 -20.4762 -20.4762 -7.2553 -7.2553 -7.2552 -7.2552 -5.4106 -5.4106 -5.4051 -5.4051 -5.2154 -5.2154 -5.2068 -5.2068 -1.7263 -1.7263 -1.7227 -1.7227 -1.5495 -1.5495 -1.5364 -1.5364 3.7605 3.7605 3.7906 3.7906 4.6053 4.6053 4.6661 4.6661 5.4998 5.4998 5.5607 5.5607 5.8327 5.8327 5.9547 5.9547 8.5782 8.5782 8.6836 8.6836 9.4340 9.4340 9.4442 9.4442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3366-0.0688 ( 5576 PWs) bands (ev): -20.4744 -20.4744 -20.4744 -20.4744 -7.2582 -7.2582 -7.2580 -7.2580 -5.3895 -5.3895 -5.3786 -5.3786 -5.2527 -5.2527 -5.2398 -5.2398 -1.8086 -1.8086 -1.8017 -1.8017 -1.4822 -1.4822 -1.4675 -1.4675 3.5043 3.5043 3.5083 3.5083 4.3214 4.3214 4.3373 4.3373 5.5129 5.5129 5.5603 5.5603 6.1600 6.1600 6.1713 6.1713 8.6820 8.6820 8.7188 8.7188 9.9866 9.9866 10.0112 10.0112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3366 0.0883 ( 5590 PWs) bands (ev): -20.4744 -20.4744 -20.4744 -20.4744 -7.2582 -7.2582 -7.2580 -7.2580 -5.3904 -5.3904 -5.3757 -5.3757 -5.2556 -5.2556 -5.2386 -5.2386 -1.8356 -1.8356 -1.8302 -1.8302 -1.4507 -1.4507 -1.4367 -1.4367 3.5956 3.5956 3.6050 3.6050 4.2079 4.2079 4.2328 4.2328 5.5231 5.5231 5.5703 5.5703 5.9994 5.9994 6.0244 6.0244 8.9747 8.9747 9.0512 9.0512 10.2609 10.2609 10.2673 10.2673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3366-0.2260 ( 5570 PWs) bands (ev): -20.4744 -20.4744 -20.4744 -20.4744 -7.2583 -7.2583 -7.2582 -7.2582 -5.3896 -5.3896 -5.3839 -5.3839 -5.2452 -5.2452 -5.2406 -5.2406 -1.8261 -1.8261 -1.8144 -1.8144 -1.4665 -1.4665 -1.4497 -1.4497 3.4667 3.4667 3.5067 3.5067 4.3704 4.3704 4.4048 4.4048 5.6024 5.6024 5.6051 5.6051 5.9085 5.9085 5.9556 5.9556 8.8537 8.8537 8.9182 8.9182 10.3782 10.3782 10.4289 10.4289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.1572 ( 5572 PWs) bands (ev): -20.4985 -20.4985 -20.4875 -20.4875 -7.2247 -7.2247 -7.1786 -7.1786 -5.4024 -5.4024 -5.2779 -5.2779 -5.1593 -5.1593 -5.1410 -5.1410 -3.2601 -3.2601 -2.8938 -2.8938 -0.1974 -0.1974 0.3978 0.3978 3.8089 3.8089 4.2766 4.2766 4.7653 4.7653 5.0057 5.0057 5.1717 5.1717 6.1561 6.1561 6.8297 6.8297 7.2398 7.2398 8.0119 8.0119 8.6590 8.6590 8.7851 8.7851 9.2419 9.2419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1683 0.0344 ( 5558 PWs) bands (ev): -20.4977 -20.4977 -20.4860 -20.4860 -7.2386 -7.2386 -7.1855 -7.1855 -5.4268 -5.4268 -5.3203 -5.3203 -5.1853 -5.1853 -5.1254 -5.1254 -3.1939 -3.1939 -2.7617 -2.7617 -0.2478 -0.2478 0.2259 0.2259 3.8313 3.8313 4.2074 4.2074 4.6827 4.6827 5.2497 5.2497 5.4852 5.4852 5.8250 5.8250 6.5371 6.5371 6.9173 6.9173 8.1087 8.1087 8.4919 8.4919 8.9573 8.9573 9.4431 9.4431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1683-0.1228 ( 5561 PWs) bands (ev): -20.4974 -20.4974 -20.4863 -20.4863 -7.2353 -7.2353 -7.1884 -7.1884 -5.4235 -5.4235 -5.3160 -5.3160 -5.1855 -5.1855 -5.1363 -5.1363 -3.1647 -3.1647 -2.8032 -2.8032 -0.1549 -0.1549 0.1751 0.1751 3.8470 3.8470 4.0763 4.0763 4.5453 4.5453 4.9456 4.9456 5.8403 5.8403 6.1371 6.1371 6.7476 6.7476 6.9213 6.9213 7.9421 7.9421 8.3759 8.3759 8.8783 8.8783 9.0477 9.0477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1683 0.1916 ( 5568 PWs) bands (ev): -20.4972 -20.4972 -20.4865 -20.4865 -7.2240 -7.2240 -7.1997 -7.1997 -5.3999 -5.3999 -5.3406 -5.3406 -5.1775 -5.1775 -5.1500 -5.1500 -3.0437 -3.0437 -2.9253 -2.9253 -0.1455 -0.1455 0.1731 0.1731 3.9193 3.9193 4.1503 4.1503 4.2836 4.2836 5.0415 5.0415 5.8138 5.8138 6.1648 6.1648 6.6277 6.6277 7.0867 7.0867 8.1384 8.1384 8.2811 8.2811 8.9022 8.9022 9.1641 9.1641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3366 0.0688 ( 5542 PWs) bands (ev): -20.4956 -20.4956 -20.4844 -20.4844 -7.2377 -7.2377 -7.2226 -7.2226 -5.4771 -5.4771 -5.3743 -5.3743 -5.1926 -5.1926 -5.1226 -5.1226 -2.8949 -2.8949 -2.7885 -2.7885 -0.2799 -0.2799 -0.0084 -0.0084 3.9100 3.9100 4.2270 4.2270 4.4819 4.4819 5.1662 5.1662 5.4171 5.4171 5.9133 5.9133 6.1771 6.1771 6.9960 6.9960 8.3069 8.3069 8.6929 8.6929 8.8443 8.8443 9.3635 9.3635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3366-0.0883 ( 5546 PWs) bands (ev): -20.4954 -20.4954 -20.4845 -20.4845 -7.2417 -7.2417 -7.2180 -7.2180 -5.4478 -5.4478 -5.4074 -5.4074 -5.1970 -5.1970 -5.1182 -5.1182 -2.8888 -2.8888 -2.7951 -2.7951 -0.2332 -0.2332 -0.0312 -0.0312 4.0587 4.0587 4.1511 4.1511 4.2926 4.2926 4.6695 4.6695 5.9195 5.9195 6.0680 6.0680 6.3964 6.3964 6.9262 6.9262 8.3226 8.3226 8.4553 8.4553 8.7523 8.7523 9.5832 9.5832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3366 0.2260 ( 5537 PWs) bands (ev): -20.4953 -20.4953 -20.4846 -20.4846 -7.2370 -7.2370 -7.2226 -7.2226 -5.4711 -5.4711 -5.3787 -5.3787 -5.1880 -5.1880 -5.1325 -5.1325 -2.9125 -2.9125 -2.7709 -2.7709 -0.2372 -0.2372 -0.0219 -0.0219 3.9209 3.9209 4.0649 4.0649 4.3418 4.3418 4.8753 4.8753 5.9174 5.9174 6.0827 6.0827 6.3971 6.3971 6.9712 6.9712 8.3691 8.3691 8.5331 8.5331 8.8380 8.8380 9.3829 9.3829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.1572 ( 5567 PWs) bands (ev): -20.4857 -20.4857 -20.4794 -20.4794 -7.2468 -7.2468 -7.2222 -7.2222 -5.4080 -5.4080 -5.3529 -5.3529 -5.2120 -5.2120 -5.1811 -5.1811 -2.6294 -2.6294 -2.3877 -2.3877 -0.6919 -0.6919 -0.5486 -0.5486 3.3556 3.3556 4.3159 4.3159 4.9735 4.9735 5.1055 5.1055 5.3065 5.3065 5.4388 5.4388 6.2113 6.2113 6.5507 6.5507 7.9208 7.9208 8.1294 8.1294 8.6800 8.6800 9.6204 9.6205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1683 0.0344 ( 5575 PWs) bands (ev): -20.4848 -20.4848 -20.4781 -20.4781 -7.2527 -7.2527 -7.2242 -7.2242 -5.3932 -5.3932 -5.3352 -5.3352 -5.2653 -5.2653 -5.2021 -5.2021 -2.6147 -2.6147 -2.2896 -2.2896 -0.7731 -0.7731 -0.5837 -0.5837 3.3138 3.3138 3.9931 3.9931 4.5596 4.5596 5.1261 5.1261 5.4249 5.4249 5.8096 5.8096 6.1781 6.1781 6.4785 6.4785 7.9471 7.9471 8.2536 8.2536 9.2148 9.2148 9.6939 9.6939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1683-0.1228 ( 5563 PWs) bands (ev): -20.4846 -20.4846 -20.4782 -20.4782 -7.2511 -7.2511 -7.2261 -7.2261 -5.3926 -5.3926 -5.3421 -5.3421 -5.2560 -5.2560 -5.2043 -5.2043 -2.5715 -2.5715 -2.3474 -2.3474 -0.7659 -0.7659 -0.5766 -0.5766 3.5043 3.5043 3.7845 3.7845 4.7635 4.7635 5.0460 5.0460 5.3126 5.3126 5.5626 5.5626 6.1377 6.1377 6.6640 6.6640 7.8674 7.8674 8.3237 8.3237 9.4036 9.4036 9.7859 9.7859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1683 0.1916 ( 5569 PWs) bands (ev): -20.4845 -20.4845 -20.4783 -20.4783 -7.2460 -7.2460 -7.2316 -7.2316 -5.3933 -5.3933 -5.3496 -5.3496 -5.2416 -5.2416 -5.2090 -5.2090 -2.5289 -2.5289 -2.3931 -2.3931 -0.7632 -0.7632 -0.5813 -0.5813 3.4432 3.4432 3.8780 3.8780 4.7904 4.7904 4.9434 4.9434 5.3114 5.3114 5.5765 5.5765 6.1592 6.1592 6.5979 6.5979 8.0262 8.0262 8.6812 8.6812 9.3343 9.3343 9.7106 9.7107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3366 0.0688 ( 5561 PWs) bands (ev): -20.4829 -20.4829 -20.4764 -20.4764 -7.2523 -7.2523 -7.2411 -7.2411 -5.4113 -5.4113 -5.3238 -5.3238 -5.2925 -5.2925 -5.2139 -5.2139 -2.4866 -2.4866 -2.2838 -2.2838 -0.8889 -0.8889 -0.6532 -0.6532 3.3182 3.3182 3.9295 3.9295 4.3555 4.3555 4.8589 4.8589 5.1429 5.1429 5.7029 5.7029 6.1317 6.1317 6.3652 6.3652 8.6693 8.6693 8.9984 8.9984 9.5347 9.5347 10.1442 10.1443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3366-0.0883 ( 5563 PWs) bands (ev): -20.4828 -20.4828 -20.4765 -20.4765 -7.2541 -7.2541 -7.2390 -7.2390 -5.3959 -5.3959 -5.3432 -5.3432 -5.2900 -5.2900 -5.2137 -5.2137 -2.4900 -2.4900 -2.2901 -2.2901 -0.8635 -0.8635 -0.6539 -0.6539 3.3378 3.3378 3.8996 3.8996 4.4696 4.4696 4.6293 4.6293 5.1150 5.1150 5.7031 5.7031 6.1063 6.1063 6.4858 6.4858 8.6905 8.6905 8.9248 8.9248 9.7839 9.7839 10.3609 10.3609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3366 0.2260 ( 5567 PWs) bands (ev): -20.4827 -20.4827 -20.4765 -20.4765 -7.2517 -7.2517 -7.2417 -7.2417 -5.4053 -5.4053 -5.3429 -5.3429 -5.2731 -5.2731 -5.2206 -5.2206 -2.4863 -2.4863 -2.2918 -2.2918 -0.8690 -0.8690 -0.6514 -0.6514 3.2314 3.2314 3.9653 3.9653 4.5141 4.5141 4.6708 4.6708 5.1495 5.1495 5.6646 5.6646 6.1149 6.1149 6.4902 6.4902 8.6049 8.6049 9.2116 9.2116 9.8325 9.8325 9.9571 9.9571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.6813 ev ! total energy = -205.55615480 Ry Harris-Foulkes estimate = -205.55615480 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1.36263195 Ry hartree contribution = 17.23651789 Ry xc contribution = -89.71695581 Ry ewald contribution = -131.71299622 Ry smearing contrib. (-TS) = -0.00008870 Ry convergence has been achieved in 10 iterations Writing output data file BaSb2.save init_run : 4.72s CPU 4.83s WALL ( 1 calls) electrons : 194.68s CPU 196.18s WALL ( 1 calls) Called by init_run: wfcinit : 4.37s CPU 4.42s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 171.59s CPU 172.87s WALL ( 11 calls) sum_band : 21.89s CPU 22.05s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.09s WALL ( 11 calls) newd : 1.04s CPU 1.08s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 1058 calls) cegterg : 169.14s CPU 170.16s WALL ( 506 calls) Called by sum_band: sum_band:bec : 3.25s CPU 3.23s WALL ( 506 calls) addusdens : 0.51s CPU 0.51s WALL ( 11 calls) Called by *egterg: h_psi : 94.82s CPU 95.67s WALL ( 2547 calls) s_psi : 2.69s CPU 2.64s WALL ( 2547 calls) g_psi : 0.04s CPU 0.05s WALL ( 1995 calls) cdiaghg : 65.13s CPU 65.11s WALL ( 2455 calls) cegterg:over : 5.16s CPU 5.26s WALL ( 1995 calls) cegterg:upda : 2.08s CPU 2.10s WALL ( 1995 calls) cegterg:last : 0.77s CPU 0.81s WALL ( 506 calls) cdiaghg:chol : 2.70s CPU 2.56s WALL ( 2455 calls) cdiaghg:inve : 1.20s CPU 1.22s WALL ( 2455 calls) cdiaghg:para : 8.37s CPU 8.35s WALL ( 4910 calls) Called by h_psi: h_psi:vloc : 87.65s CPU 88.47s WALL ( 2547 calls) h_psi:vnl : 7.12s CPU 7.15s WALL ( 2547 calls) add_vuspsi : 3.12s CPU 3.12s WALL ( 2547 calls) General routines calbec : 5.19s CPU 5.23s WALL ( 3053 calls) fft : 0.30s CPU 0.32s WALL ( 335 calls) ffts : 0.04s CPU 0.05s WALL ( 88 calls) fftw : 102.75s CPU 103.77s WALL ( 327820 calls) interpolate : 0.10s CPU 0.11s WALL ( 88 calls) Parallel routines fft_scatter : 94.86s CPU 95.80s WALL ( 328243 calls) PWSCF : 3m31.03s CPU 3m36.51s WALL This run was terminated on: 23:50:43 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=