Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 1: 4 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 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 19 11 3 1663 727 143 Max 20 12 4 1675 747 160 Sum 687 399 141 60065 26589 5575 bravais-lattice index = 14 lattice parameter (alat) = 6.0236 a.u. unit-cell volume = 610.8593 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 6.023592 celldm(2)= 1.000000 celldm(3)= 3.790374 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.675476 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.675476 0.737382 0.000000 ) a(3) = ( 0.000000 0.000000 3.790374 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.916047 -0.000000 ) b(2) = ( 0.000000 1.356150 -0.000000 ) b(3) = ( 0.000000 0.000000 0.263826 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 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= 152 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.0879421), wk = 0.0066667 k( 3) = ( 0.0000000 0.1356150 -0.0000000), wk = 0.0066667 k( 4) = ( 0.0000000 0.1356150 0.0879421), wk = 0.0066667 k( 5) = ( 0.0000000 0.2712299 -0.0000000), wk = 0.0066667 k( 6) = ( 0.0000000 0.2712299 0.0879421), wk = 0.0066667 k( 7) = ( 0.0000000 0.4068449 -0.0000000), wk = 0.0066667 k( 8) = ( 0.0000000 0.4068449 0.0879421), wk = 0.0066667 k( 9) = ( 0.0000000 0.5424598 -0.0000000), wk = 0.0066667 k( 10) = ( 0.0000000 0.5424598 0.0879421), wk = 0.0066667 k( 11) = ( 0.0000000 -0.6780748 0.0000000), wk = 0.0033333 k( 12) = ( 0.0000000 -0.6780748 0.0879421), wk = 0.0066667 k( 13) = ( 0.1000000 0.0916047 -0.0000000), wk = 0.0066667 k( 14) = ( 0.1000000 0.0916047 0.0879421), wk = 0.0066667 k( 15) = ( 0.1000000 0.2272196 -0.0000000), wk = 0.0066667 k( 16) = ( 0.1000000 0.2272196 0.0879421), wk = 0.0066667 k( 17) = ( 0.1000000 0.3628346 -0.0000000), wk = 0.0066667 k( 18) = ( 0.1000000 0.3628346 0.0879421), wk = 0.0066667 k( 19) = ( 0.1000000 0.4984495 -0.0000000), wk = 0.0066667 k( 20) = ( 0.1000000 0.4984495 0.0879421), wk = 0.0066667 k( 21) = ( 0.1000000 0.6340645 -0.0000000), wk = 0.0066667 k( 22) = ( 0.1000000 0.6340645 0.0879421), wk = 0.0066667 k( 23) = ( 0.1000000 -0.5864701 0.0000000), wk = 0.0066667 k( 24) = ( 0.1000000 -0.5864701 0.0879421), wk = 0.0066667 k( 25) = ( 0.1000000 -0.4508551 0.0000000), wk = 0.0066667 k( 26) = ( 0.1000000 -0.4508551 0.0879421), wk = 0.0066667 k( 27) = ( 0.1000000 -0.3152402 0.0000000), wk = 0.0066667 k( 28) = ( 0.1000000 -0.3152402 0.0879421), wk = 0.0066667 k( 29) = ( 0.1000000 -0.1796252 0.0000000), wk = 0.0066667 k( 30) = ( 0.1000000 -0.1796252 0.0879421), wk = 0.0066667 k( 31) = ( 0.1000000 -0.0440103 -0.0000000), wk = 0.0066667 k( 32) = ( 0.1000000 -0.0440103 0.0879421), wk = 0.0066667 k( 33) = ( 0.2000000 0.1832093 -0.0000000), wk = 0.0066667 k( 34) = ( 0.2000000 0.1832093 0.0879421), wk = 0.0066667 k( 35) = ( 0.2000000 0.3188243 -0.0000000), wk = 0.0066667 k( 36) = ( 0.2000000 0.3188243 0.0879421), wk = 0.0066667 k( 37) = ( 0.2000000 0.4544393 -0.0000000), wk = 0.0066667 k( 38) = ( 0.2000000 0.4544393 0.0879421), wk = 0.0066667 k( 39) = ( 0.2000000 0.5900542 -0.0000000), wk = 0.0066667 k( 40) = ( 0.2000000 0.5900542 0.0879421), wk = 0.0066667 k( 41) = ( 0.2000000 0.7256692 -0.0000000), wk = 0.0066667 k( 42) = ( 0.2000000 0.7256692 0.0879421), wk = 0.0066667 k( 43) = ( 0.2000000 -0.4948654 0.0000000), wk = 0.0066667 k( 44) = ( 0.2000000 -0.4948654 0.0879421), wk = 0.0066667 k( 45) = ( 0.2000000 -0.3592505 0.0000000), wk = 0.0066667 k( 46) = ( 0.2000000 -0.3592505 0.0879421), wk = 0.0066667 k( 47) = ( 0.2000000 -0.2236355 0.0000000), wk = 0.0066667 k( 48) = ( 0.2000000 -0.2236355 0.0879421), wk = 0.0066667 k( 49) = ( 0.2000000 -0.0880206 -0.0000000), wk = 0.0066667 k( 50) = ( 0.2000000 -0.0880206 0.0879421), wk = 0.0066667 k( 51) = ( 0.2000000 0.0475944 -0.0000000), wk = 0.0066667 k( 52) = ( 0.2000000 0.0475944 0.0879421), wk = 0.0066667 k( 53) = ( 0.3000000 0.2748140 -0.0000000), wk = 0.0066667 k( 54) = ( 0.3000000 0.2748140 0.0879421), wk = 0.0066667 k( 55) = ( 0.3000000 0.4104290 -0.0000000), wk = 0.0066667 k( 56) = ( 0.3000000 0.4104290 0.0879421), wk = 0.0066667 k( 57) = ( 0.3000000 0.5460439 -0.0000000), wk = 0.0066667 k( 58) = ( 0.3000000 0.5460439 0.0879421), wk = 0.0066667 k( 59) = ( 0.3000000 0.6816589 -0.0000000), wk = 0.0066667 k( 60) = ( 0.3000000 0.6816589 0.0879421), wk = 0.0066667 k( 61) = ( 0.3000000 0.8172738 -0.0000000), wk = 0.0066667 k( 62) = ( 0.3000000 0.8172738 0.0879421), wk = 0.0066667 k( 63) = ( 0.3000000 -0.4032608 0.0000000), wk = 0.0066667 k( 64) = ( 0.3000000 -0.4032608 0.0879421), wk = 0.0066667 k( 65) = ( 0.3000000 -0.2676458 0.0000000), wk = 0.0066667 k( 66) = ( 0.3000000 -0.2676458 0.0879421), wk = 0.0066667 k( 67) = ( 0.3000000 -0.1320308 0.0000000), wk = 0.0066667 k( 68) = ( 0.3000000 -0.1320308 0.0879421), wk = 0.0066667 k( 69) = ( 0.3000000 0.0035841 -0.0000000), wk = 0.0066667 k( 70) = ( 0.3000000 0.0035841 0.0879421), wk = 0.0066667 k( 71) = ( 0.3000000 0.1391991 -0.0000000), wk = 0.0066667 k( 72) = ( 0.3000000 0.1391991 0.0879421), wk = 0.0066667 k( 73) = ( 0.4000000 0.3664187 -0.0000000), wk = 0.0066667 k( 74) = ( 0.4000000 0.3664187 0.0879421), wk = 0.0066667 k( 75) = ( 0.4000000 0.5020336 -0.0000000), wk = 0.0066667 k( 76) = ( 0.4000000 0.5020336 0.0879421), wk = 0.0066667 k( 77) = ( 0.4000000 0.6376486 -0.0000000), wk = 0.0066667 k( 78) = ( 0.4000000 0.6376486 0.0879421), wk = 0.0066667 k( 79) = ( 0.4000000 0.7732636 -0.0000000), wk = 0.0066667 k( 80) = ( 0.4000000 0.7732636 0.0879421), wk = 0.0066667 k( 81) = ( 0.4000000 0.9088785 -0.0000000), wk = 0.0066667 k( 82) = ( 0.4000000 0.9088785 0.0879421), wk = 0.0066667 k( 83) = ( 0.4000000 -0.3116561 0.0000000), wk = 0.0066667 k( 84) = ( 0.4000000 -0.3116561 0.0879421), wk = 0.0066667 k( 85) = ( 0.4000000 -0.1760411 -0.0000000), wk = 0.0066667 k( 86) = ( 0.4000000 -0.1760411 0.0879421), wk = 0.0066667 k( 87) = ( 0.4000000 -0.0404262 -0.0000000), wk = 0.0066667 k( 88) = ( 0.4000000 -0.0404262 0.0879421), wk = 0.0066667 k( 89) = ( 0.4000000 0.0951888 -0.0000000), wk = 0.0066667 k( 90) = ( 0.4000000 0.0951888 0.0879421), wk = 0.0066667 k( 91) = ( 0.4000000 0.2308037 -0.0000000), wk = 0.0066667 k( 92) = ( 0.4000000 0.2308037 0.0879421), wk = 0.0066667 k( 93) = ( -0.5000000 -0.4580234 0.0000000), wk = 0.0033333 k( 94) = ( -0.5000000 -0.4580234 0.0879421), wk = 0.0066667 k( 95) = ( -0.5000000 -0.3224084 0.0000000), wk = 0.0066667 k( 96) = ( -0.5000000 -0.3224084 0.0879421), wk = 0.0066667 k( 97) = ( -0.5000000 -0.1867934 0.0000000), wk = 0.0066667 k( 98) = ( -0.5000000 -0.1867934 0.0879421), wk = 0.0066667 k( 99) = ( -0.5000000 -0.0511785 0.0000000), wk = 0.0066667 k( 100) = ( -0.5000000 -0.0511785 0.0879421), wk = 0.0066667 k( 101) = ( -0.5000000 0.0844365 0.0000000), wk = 0.0066667 k( 102) = ( -0.5000000 0.0844365 0.0879421), wk = 0.0066667 k( 103) = ( -0.5000000 -1.1360981 0.0000000), wk = 0.0033333 k( 104) = ( -0.5000000 -1.1360981 0.0879421), wk = 0.0066667 k( 105) = ( 0.0000000 -0.1356150 0.0879421), wk = 0.0066667 k( 106) = ( 0.0000000 -0.2712299 0.0879421), wk = 0.0066667 k( 107) = ( 0.0000000 -0.4068449 0.0879421), wk = 0.0066667 k( 108) = ( 0.0000000 -0.5424598 0.0879421), wk = 0.0066667 k( 109) = ( -0.1000000 -0.0916047 0.0879421), wk = 0.0066667 k( 110) = ( -0.1000000 -0.2272196 0.0879421), wk = 0.0066667 k( 111) = ( -0.1000000 -0.3628346 0.0879421), wk = 0.0066667 k( 112) = ( -0.1000000 -0.4984495 0.0879421), wk = 0.0066667 k( 113) = ( -0.1000000 -0.6340645 0.0879421), wk = 0.0066667 k( 114) = ( -0.1000000 0.5864701 0.0879421), wk = 0.0066667 k( 115) = ( -0.1000000 0.4508551 0.0879421), wk = 0.0066667 k( 116) = ( -0.1000000 0.3152402 0.0879421), wk = 0.0066667 k( 117) = ( -0.1000000 0.1796252 0.0879421), wk = 0.0066667 k( 118) = ( -0.1000000 0.0440103 0.0879421), wk = 0.0066667 k( 119) = ( -0.2000000 -0.1832093 0.0879421), wk = 0.0066667 k( 120) = ( -0.2000000 -0.3188243 0.0879421), wk = 0.0066667 k( 121) = ( -0.2000000 -0.4544393 0.0879421), wk = 0.0066667 k( 122) = ( -0.2000000 -0.5900542 0.0879421), wk = 0.0066667 k( 123) = ( -0.2000000 -0.7256692 0.0879421), wk = 0.0066667 k( 124) = ( -0.2000000 0.4948654 0.0879421), wk = 0.0066667 k( 125) = ( -0.2000000 0.3592505 0.0879421), wk = 0.0066667 k( 126) = ( -0.2000000 0.2236355 0.0879421), wk = 0.0066667 k( 127) = ( -0.2000000 0.0880206 0.0879421), wk = 0.0066667 k( 128) = ( -0.2000000 -0.0475944 0.0879421), wk = 0.0066667 k( 129) = ( -0.3000000 -0.2748140 0.0879421), wk = 0.0066667 k( 130) = ( -0.3000000 -0.4104290 0.0879421), wk = 0.0066667 k( 131) = ( -0.3000000 -0.5460439 0.0879421), wk = 0.0066667 k( 132) = ( -0.3000000 -0.6816589 0.0879421), wk = 0.0066667 k( 133) = ( -0.3000000 -0.8172738 0.0879421), wk = 0.0066667 k( 134) = ( -0.3000000 0.4032608 0.0879421), wk = 0.0066667 k( 135) = ( -0.3000000 0.2676458 0.0879421), wk = 0.0066667 k( 136) = ( -0.3000000 0.1320308 0.0879421), wk = 0.0066667 k( 137) = ( -0.3000000 -0.0035841 0.0879421), wk = 0.0066667 k( 138) = ( -0.3000000 -0.1391991 0.0879421), wk = 0.0066667 k( 139) = ( -0.4000000 -0.3664187 0.0879421), wk = 0.0066667 k( 140) = ( -0.4000000 -0.5020336 0.0879421), wk = 0.0066667 k( 141) = ( -0.4000000 -0.6376486 0.0879421), wk = 0.0066667 k( 142) = ( -0.4000000 -0.7732636 0.0879421), wk = 0.0066667 k( 143) = ( -0.4000000 -0.9088785 0.0879421), wk = 0.0066667 k( 144) = ( -0.4000000 0.3116561 0.0879421), wk = 0.0066667 k( 145) = ( -0.4000000 0.1760411 0.0879421), wk = 0.0066667 k( 146) = ( -0.4000000 0.0404262 0.0879421), wk = 0.0066667 k( 147) = ( -0.4000000 -0.0951888 0.0879421), wk = 0.0066667 k( 148) = ( -0.4000000 -0.2308037 0.0879421), wk = 0.0066667 k( 149) = ( 0.5000000 0.3224084 0.0879421), wk = 0.0066667 k( 150) = ( 0.5000000 0.1867934 0.0879421), wk = 0.0066667 k( 151) = ( 0.5000000 0.0511785 0.0879421), wk = 0.0066667 k( 152) = ( 0.5000000 -0.0844365 0.0879421), wk = 0.0066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0066667 k( 3) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0066667 k( 4) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0066667 k( 6) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0066667 k( 7) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0066667 k( 8) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0066667 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0066667 k( 10) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0066667 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0033333 k( 12) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0066667 k( 13) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0066667 k( 14) = ( 0.1000000 -0.0000000 0.3333333), wk = 0.0066667 k( 15) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0066667 k( 16) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0066667 k( 17) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0066667 k( 18) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0066667 k( 19) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0066667 k( 20) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0066667 k( 21) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0066667 k( 22) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0066667 k( 23) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0066667 k( 24) = ( 0.1000000 -0.5000000 0.3333333), wk = 0.0066667 k( 25) = ( 0.1000000 -0.4000000 -0.0000000), wk = 0.0066667 k( 26) = ( 0.1000000 -0.4000000 0.3333333), wk = 0.0066667 k( 27) = ( 0.1000000 -0.3000000 0.0000000), wk = 0.0066667 k( 28) = ( 0.1000000 -0.3000000 0.3333333), wk = 0.0066667 k( 29) = ( 0.1000000 -0.2000000 -0.0000000), wk = 0.0066667 k( 30) = ( 0.1000000 -0.2000000 0.3333333), wk = 0.0066667 k( 31) = ( 0.1000000 -0.1000000 -0.0000000), wk = 0.0066667 k( 32) = ( 0.1000000 -0.1000000 0.3333333), wk = 0.0066667 k( 33) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0066667 k( 34) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0066667 k( 35) = ( 0.2000000 0.1000000 0.0000000), wk = 0.0066667 k( 36) = ( 0.2000000 0.1000000 0.3333333), wk = 0.0066667 k( 37) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0066667 k( 38) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0066667 k( 39) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0066667 k( 40) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0066667 k( 41) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0066667 k( 42) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0066667 k( 43) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0066667 k( 44) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0066667 k( 45) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0066667 k( 46) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0066667 k( 47) = ( 0.2000000 -0.3000000 -0.0000000), wk = 0.0066667 k( 48) = ( 0.2000000 -0.3000000 0.3333333), wk = 0.0066667 k( 49) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0066667 k( 50) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0066667 k( 51) = ( 0.2000000 -0.1000000 -0.0000000), wk = 0.0066667 k( 52) = ( 0.2000000 -0.1000000 0.3333333), wk = 0.0066667 k( 53) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0066667 k( 54) = ( 0.3000000 -0.0000000 0.3333333), wk = 0.0066667 k( 55) = ( 0.3000000 0.1000000 -0.0000000), wk = 0.0066667 k( 56) = ( 0.3000000 0.1000000 0.3333333), wk = 0.0066667 k( 57) = ( 0.3000000 0.2000000 -0.0000000), wk = 0.0066667 k( 58) = ( 0.3000000 0.2000000 0.3333333), wk = 0.0066667 k( 59) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0066667 k( 60) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0066667 k( 61) = ( 0.3000000 0.4000000 -0.0000000), wk = 0.0066667 k( 62) = ( 0.3000000 0.4000000 0.3333333), wk = 0.0066667 k( 63) = ( 0.3000000 -0.5000000 -0.0000000), wk = 0.0066667 k( 64) = ( 0.3000000 -0.5000000 0.3333333), wk = 0.0066667 k( 65) = ( 0.3000000 -0.4000000 0.0000000), wk = 0.0066667 k( 66) = ( 0.3000000 -0.4000000 0.3333333), wk = 0.0066667 k( 67) = ( 0.3000000 -0.3000000 0.0000000), wk = 0.0066667 k( 68) = ( 0.3000000 -0.3000000 0.3333333), wk = 0.0066667 k( 69) = ( 0.3000000 -0.2000000 -0.0000000), wk = 0.0066667 k( 70) = ( 0.3000000 -0.2000000 0.3333333), wk = 0.0066667 k( 71) = ( 0.3000000 -0.1000000 -0.0000000), wk = 0.0066667 k( 72) = ( 0.3000000 -0.1000000 0.3333333), wk = 0.0066667 k( 73) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0066667 k( 74) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0066667 k( 75) = ( 0.4000000 0.1000000 0.0000000), wk = 0.0066667 k( 76) = ( 0.4000000 0.1000000 0.3333333), wk = 0.0066667 k( 77) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0066667 k( 78) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0066667 k( 79) = ( 0.4000000 0.3000000 -0.0000000), wk = 0.0066667 k( 80) = ( 0.4000000 0.3000000 0.3333333), wk = 0.0066667 k( 81) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0066667 k( 82) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0066667 k( 83) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0066667 k( 84) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0066667 k( 85) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0066667 k( 86) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0066667 k( 87) = ( 0.4000000 -0.3000000 0.0000000), wk = 0.0066667 k( 88) = ( 0.4000000 -0.3000000 0.3333333), wk = 0.0066667 k( 89) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0066667 k( 90) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0066667 k( 91) = ( 0.4000000 -0.1000000 0.0000000), wk = 0.0066667 k( 92) = ( 0.4000000 -0.1000000 0.3333333), wk = 0.0066667 k( 93) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0033333 k( 94) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0066667 k( 95) = ( -0.5000000 0.1000000 0.0000000), wk = 0.0066667 k( 96) = ( -0.5000000 0.1000000 0.3333333), wk = 0.0066667 k( 97) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0066667 k( 98) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0066667 k( 99) = ( -0.5000000 0.3000000 0.0000000), wk = 0.0066667 k( 100) = ( -0.5000000 0.3000000 0.3333333), wk = 0.0066667 k( 101) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0066667 k( 102) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0066667 k( 103) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0033333 k( 104) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0066667 k( 105) = ( 0.0000000 -0.1000000 0.3333333), wk = 0.0066667 k( 106) = ( 0.0000000 -0.2000000 0.3333333), wk = 0.0066667 k( 107) = ( 0.0000000 -0.3000000 0.3333333), wk = 0.0066667 k( 108) = ( 0.0000000 -0.4000000 0.3333333), wk = 0.0066667 k( 109) = ( -0.1000000 0.0000000 0.3333333), wk = 0.0066667 k( 110) = ( -0.1000000 -0.1000000 0.3333333), wk = 0.0066667 k( 111) = ( -0.1000000 -0.2000000 0.3333333), wk = 0.0066667 k( 112) = ( -0.1000000 -0.3000000 0.3333333), wk = 0.0066667 k( 113) = ( -0.1000000 -0.4000000 0.3333333), wk = 0.0066667 k( 114) = ( -0.1000000 0.5000000 0.3333333), wk = 0.0066667 k( 115) = ( -0.1000000 0.4000000 0.3333333), wk = 0.0066667 k( 116) = ( -0.1000000 0.3000000 0.3333333), wk = 0.0066667 k( 117) = ( -0.1000000 0.2000000 0.3333333), wk = 0.0066667 k( 118) = ( -0.1000000 0.1000000 0.3333333), wk = 0.0066667 k( 119) = ( -0.2000000 0.0000000 0.3333333), wk = 0.0066667 k( 120) = ( -0.2000000 -0.1000000 0.3333333), wk = 0.0066667 k( 121) = ( -0.2000000 -0.2000000 0.3333333), wk = 0.0066667 k( 122) = ( -0.2000000 -0.3000000 0.3333333), wk = 0.0066667 k( 123) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0066667 k( 124) = ( -0.2000000 0.5000000 0.3333333), wk = 0.0066667 k( 125) = ( -0.2000000 0.4000000 0.3333333), wk = 0.0066667 k( 126) = ( -0.2000000 0.3000000 0.3333333), wk = 0.0066667 k( 127) = ( -0.2000000 0.2000000 0.3333333), wk = 0.0066667 k( 128) = ( -0.2000000 0.1000000 0.3333333), wk = 0.0066667 k( 129) = ( -0.3000000 0.0000000 0.3333333), wk = 0.0066667 k( 130) = ( -0.3000000 -0.1000000 0.3333333), wk = 0.0066667 k( 131) = ( -0.3000000 -0.2000000 0.3333333), wk = 0.0066667 k( 132) = ( -0.3000000 -0.3000000 0.3333333), wk = 0.0066667 k( 133) = ( -0.3000000 -0.4000000 0.3333333), wk = 0.0066667 k( 134) = ( -0.3000000 0.5000000 0.3333333), wk = 0.0066667 k( 135) = ( -0.3000000 0.4000000 0.3333333), wk = 0.0066667 k( 136) = ( -0.3000000 0.3000000 0.3333333), wk = 0.0066667 k( 137) = ( -0.3000000 0.2000000 0.3333333), wk = 0.0066667 k( 138) = ( -0.3000000 0.1000000 0.3333333), wk = 0.0066667 k( 139) = ( -0.4000000 0.0000000 0.3333333), wk = 0.0066667 k( 140) = ( -0.4000000 -0.1000000 0.3333333), wk = 0.0066667 k( 141) = ( -0.4000000 -0.2000000 0.3333333), wk = 0.0066667 k( 142) = ( -0.4000000 -0.3000000 0.3333333), wk = 0.0066667 k( 143) = ( -0.4000000 -0.4000000 0.3333333), wk = 0.0066667 k( 144) = ( -0.4000000 0.5000000 0.3333333), wk = 0.0066667 k( 145) = ( -0.4000000 0.4000000 0.3333333), wk = 0.0066667 k( 146) = ( -0.4000000 0.3000000 0.3333333), wk = 0.0066667 k( 147) = ( -0.4000000 0.2000000 0.3333333), wk = 0.0066667 k( 148) = ( -0.4000000 0.1000000 0.3333333), wk = 0.0066667 k( 149) = ( 0.5000000 -0.1000000 0.3333333), wk = 0.0066667 k( 150) = ( 0.5000000 -0.2000000 0.3333333), wk = 0.0066667 k( 151) = ( 0.5000000 -0.3000000 0.3333333), wk = 0.0066667 k( 152) = ( 0.5000000 -0.4000000 0.3333333), wk = 0.0066667 Dense grid: 60065 G-vectors FFT dimensions: ( 36, 36, 135) Smooth grid: 26589 G-vectors FFT dimensions: ( 27, 27, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 204, 20) NL pseudopotentials 0.04 Mb ( 102, 28) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1669) G-vector shells 0.01 Mb ( 844) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 204, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.02 Mb ( 28, 2, 20) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 12.00000, renormalised to 12.00000 negative rho (up, down): 4.161E-06 0.000E+00 Starting wfc are 16 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 1.6 secs per-process dynamical memory: 15.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.73E-04, avg # of iterations = 1.4 negative rho (up, down): 7.354E-07 0.000E+00 total cpu time spent up to now is 11.6 secs total energy = -63.94245142 Ry Harris-Foulkes estimate = -63.96671832 Ry estimated scf accuracy < 0.05536003 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 1.2 negative rho (up, down): 1.418E-05 0.000E+00 total cpu time spent up to now is 14.6 secs total energy = -63.94665763 Ry Harris-Foulkes estimate = -63.96963582 Ry estimated scf accuracy < 0.09771648 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 1.0 negative rho (up, down): 1.885E-06 0.000E+00 total cpu time spent up to now is 17.6 secs total energy = -63.95644108 Ry Harris-Foulkes estimate = -63.95728962 Ry estimated scf accuracy < 0.00352461 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-05, avg # of iterations = 4.8 negative rho (up, down): 1.845E-06 0.000E+00 total cpu time spent up to now is 22.4 secs total energy = -63.95711147 Ry Harris-Foulkes estimate = -63.95719957 Ry estimated scf accuracy < 0.00037027 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-06, avg # of iterations = 4.1 negative rho (up, down): 1.159E-06 0.000E+00 total cpu time spent up to now is 27.2 secs total energy = -63.95716375 Ry Harris-Foulkes estimate = -63.95718523 Ry estimated scf accuracy < 0.00005490 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-07, avg # of iterations = 3.0 negative rho (up, down): 1.315E-06 0.000E+00 total cpu time spent up to now is 32.0 secs total energy = -63.95717744 Ry Harris-Foulkes estimate = -63.95719965 Ry estimated scf accuracy < 0.00003878 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-07, avg # of iterations = 1.2 negative rho (up, down): 1.353E-06 0.000E+00 total cpu time spent up to now is 35.0 secs total energy = -63.95718021 Ry Harris-Foulkes estimate = -63.95718132 Ry estimated scf accuracy < 0.00000424 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-08, avg # of iterations = 3.0 negative rho (up, down): 1.321E-06 0.000E+00 total cpu time spent up to now is 39.6 secs total energy = -63.95718521 Ry Harris-Foulkes estimate = -63.95718593 Ry estimated scf accuracy < 0.00000168 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 1.0 negative rho (up, down): 1.314E-06 0.000E+00 total cpu time spent up to now is 42.5 secs total energy = -63.95718533 Ry Harris-Foulkes estimate = -63.95718534 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 3.0 negative rho (up, down): 1.312E-06 0.000E+00 total cpu time spent up to now is 47.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3329 PWs) bands (ev): -22.7406 -22.7406 -22.7405 -22.7405 -7.6551 -7.6551 -7.6392 -7.6392 -6.8771 -6.8771 -6.8771 -6.8771 -5.9930 -5.9930 -5.9929 -5.9929 1.0032 1.0032 1.8879 1.8879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0879 ( 3342 PWs) bands (ev): -22.7406 -22.7406 -22.7405 -22.7405 -7.6512 -7.6512 -7.6432 -7.6432 -6.8771 -6.8771 -6.8771 -6.8771 -5.9930 -5.9930 -5.9929 -5.9929 1.1416 1.1416 1.5256 1.5256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1356-0.0000 ( 3336 PWs) bands (ev): -22.6716 -22.6716 -22.6715 -22.6715 -7.5867 -7.5867 -7.5723 -7.5723 -6.8991 -6.8991 -6.8990 -6.8990 -6.2788 -6.2788 -6.2785 -6.2785 1.3004 1.3004 2.1240 2.1240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1356 0.0879 ( 3333 PWs) bands (ev): -22.6716 -22.6716 -22.6715 -22.6715 -7.5831 -7.5831 -7.5759 -7.5759 -6.8990 -6.8990 -6.8990 -6.8990 -6.2787 -6.2787 -6.2785 -6.2785 1.4330 1.4330 1.7969 1.7969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2712-0.0000 ( 3343 PWs) bands (ev): -22.4850 -22.4850 -22.4849 -22.4849 -7.4048 -7.4048 -7.3941 -7.3941 -7.0995 -7.0995 -7.0987 -7.0987 -6.8338 -6.8338 -6.8338 -6.8338 2.1548 2.1548 2.8345 2.8345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2712 0.0879 ( 3338 PWs) bands (ev): -22.4850 -22.4850 -22.4849 -22.4849 -7.4021 -7.4021 -7.3968 -7.3968 -7.0993 -7.0993 -7.0989 -7.0989 -6.8338 -6.8338 -6.8338 -6.8338 2.2715 2.2715 2.5827 2.5827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4068-0.0000 ( 3340 PWs) bands (ev): -22.2410 -22.2410 -22.2409 -22.2409 -7.8677 -7.8677 -7.8670 -7.8670 -7.1725 -7.1725 -7.1662 -7.1662 -6.9283 -6.9283 -6.9282 -6.9282 3.5108 3.5108 4.0249 4.0249 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 0.0044 0.0044 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4068 0.0879 ( 3330 PWs) bands (ev): -22.2410 -22.2410 -22.2409 -22.2409 -7.8676 -7.8676 -7.8672 -7.8672 -7.1709 -7.1709 -7.1678 -7.1678 -6.9283 -6.9283 -6.9283 -6.9283 3.6054 3.6054 3.8481 3.8481 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 0.0044 0.0044 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5425-0.0000 ( 3321 PWs) bands (ev): -22.0312 -22.0312 -22.0311 -22.0311 -8.4966 -8.4966 -8.4962 -8.4962 -6.9849 -6.9849 -6.9827 -6.9827 -6.9517 -6.9517 -6.9512 -6.9512 5.3291 5.3291 5.6967 5.6967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2206 0.2206 0.1935 0.1935 0.0241 0.0241 0.0231 0.0231 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5425 0.0879 ( 3332 PWs) bands (ev): -22.0311 -22.0311 -22.0311 -22.0311 -8.4965 -8.4965 -8.4963 -8.4963 -6.9844 -6.9844 -6.9832 -6.9832 -6.9516 -6.9516 -6.9513 -6.9513 5.3999 5.3999 5.5765 5.5765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2137 0.2137 0.2001 0.2001 0.0238 0.0238 0.0234 0.0234 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6781 0.0000 ( 3312 PWs) bands (ev): -21.9477 -21.9477 -21.9477 -21.9477 -8.7323 -8.7323 -8.7321 -8.7321 -6.9691 -6.9691 -6.9690 -6.9690 -6.9008 -6.9008 -6.8998 -6.8998 7.4402 7.4407 7.5998 7.6040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0810 0.0810 0.0808 0.0808 0.0006 0.0006 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6781 0.0879 ( 3330 PWs) bands (ev): -21.9477 -21.9477 -21.9477 -21.9477 -8.7323 -8.7323 -8.7321 -8.7321 -6.9691 -6.9691 -6.9690 -6.9690 -6.9006 -6.9006 -6.9001 -6.9001 7.4031 7.4031 7.4901 7.4901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0811 0.0811 0.0809 0.0809 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0916-0.0000 ( 3336 PWs) bands (ev): -22.6716 -22.6716 -22.6715 -22.6715 -7.5867 -7.5867 -7.5723 -7.5723 -6.8991 -6.8991 -6.8990 -6.8990 -6.2788 -6.2788 -6.2785 -6.2785 1.3004 1.3004 2.1240 2.1240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0916 0.0879 ( 3333 PWs) bands (ev): -22.6716 -22.6716 -22.6715 -22.6715 -7.5831 -7.5831 -7.5759 -7.5759 -6.8990 -6.8990 -6.8990 -6.8990 -6.2787 -6.2787 -6.2785 -6.2785 1.4330 1.4330 1.7969 1.7969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2272-0.0000 ( 3333 PWs) bands (ev): -22.5041 -22.5041 -22.5040 -22.5040 -7.4288 -7.4288 -7.4174 -7.4174 -6.9884 -6.9884 -6.9876 -6.9876 -6.8238 -6.8238 -6.8238 -6.8238 1.9675 1.9675 2.6827 2.6827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2684 0.2684 0.2569 0.2569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2272 0.0879 ( 3341 PWs) bands (ev): -22.5041 -22.5041 -22.5041 -22.5041 -7.4260 -7.4260 -7.4202 -7.4202 -6.9882 -6.9882 -6.9878 -6.9878 -6.8238 -6.8238 -6.8238 -6.8238 2.0883 2.0883 2.4130 2.4130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2654 0.2654 0.2597 0.2597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3628-0.0000 ( 3338 PWs) bands (ev): -22.2688 -22.2688 -22.2687 -22.2687 -7.8121 -7.8121 -7.8113 -7.8113 -7.2061 -7.2061 -7.1988 -7.1988 -6.8244 -6.8244 -6.8244 -6.8244 3.1605 3.1605 3.7170 3.7170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3628 0.0879 ( 3336 PWs) bands (ev): -22.2687 -22.2687 -22.2687 -22.2687 -7.8119 -7.8119 -7.8115 -7.8115 -7.2043 -7.2043 -7.2006 -7.2006 -6.8244 -6.8244 -6.8244 -6.8244 3.2612 3.2612 3.5221 3.5221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4984-0.0000 ( 3326 PWs) bands (ev): -22.0522 -22.0522 -22.0522 -22.0522 -8.4561 -8.4561 -8.4556 -8.4556 -7.0051 -7.0051 -7.0015 -7.0015 -6.8878 -6.8878 -6.8877 -6.8877 4.8430 4.8430 5.2317 5.2317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5546 0.5546 0.4892 0.4892 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4984 0.0879 ( 3338 PWs) bands (ev): -22.0522 -22.0522 -22.0522 -22.0522 -8.4560 -8.4560 -8.4557 -8.4557 -7.0042 -7.0042 -7.0024 -7.0024 -6.8878 -6.8878 -6.8877 -6.8877 4.9183 4.9183 5.1053 5.1053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5384 0.5384 0.5058 0.5058 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.6341-0.0000 ( 3315 PWs) bands (ev): -21.9478 -21.9478 -21.9478 -21.9478 -8.7139 -8.7139 -8.7136 -8.7136 -6.9946 -6.9946 -6.9945 -6.9945 -6.9018 -6.9018 -6.9006 -6.9006 6.9651 6.9651 7.1937 7.1937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3653 0.3653 0.3636 0.3636 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.6341 0.0879 ( 3326 PWs) bands (ev): -21.9478 -21.9478 -21.9478 -21.9478 -8.7138 -8.7138 -8.7137 -8.7137 -6.9946 -6.9946 -6.9945 -6.9945 -6.9015 -6.9015 -6.9009 -6.9009 7.0073 7.0073 7.1176 7.1176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3649 0.3649 0.3641 0.3641 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5865 0.0000 ( 3323 PWs) bands (ev): -22.0051 -22.0051 -22.0051 -22.0051 -8.5088 -8.5088 -8.5085 -8.5085 -7.0939 -7.0939 -7.0938 -7.0938 -6.9471 -6.9471 -6.9453 -6.9453 6.1328 6.1328 6.4769 6.4769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9988 0.9988 0.0172 0.0172 0.0151 0.0151 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5865 0.0879 ( 3323 PWs) bands (ev): -22.0051 -22.0051 -22.0051 -22.0051 -8.5088 -8.5088 -8.5086 -8.5086 -7.0939 -7.0939 -7.0938 -7.0938 -6.9466 -6.9466 -6.9457 -6.9457 6.1975 6.1975 6.3619 6.3619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9988 0.9988 0.0167 0.0167 0.0156 0.0156 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4509 0.0000 ( 3325 PWs) bands (ev): -22.1956 -22.1956 -22.1956 -22.1956 -7.9299 -7.9299 -7.9293 -7.9293 -7.1356 -7.1356 -7.1344 -7.1344 -7.1085 -7.1085 -7.1051 -7.1051 4.2025 4.2025 4.6443 4.6443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9996 0.9996 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4509 0.0879 ( 3317 PWs) bands (ev): -22.1956 -22.1956 -22.1956 -22.1956 -7.9298 -7.9298 -7.9295 -7.9295 -7.1353 -7.1353 -7.1347 -7.1347 -7.1076 -7.1076 -7.1059 -7.1059 4.2860 4.2860 4.4968 4.4968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9996 0.9996 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3152 0.0000 ( 3338 PWs) bands (ev): -22.4343 -22.4343 -22.4343 -22.4343 -7.3635 -7.3635 -7.3627 -7.3627 -7.3335 -7.3335 -7.3266 -7.3266 -6.8869 -6.8869 -6.8869 -6.8869 2.7051 2.7051 3.2910 3.2910 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 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3152 0.0879 ( 3327 PWs) bands (ev): -22.4343 -22.4343 -22.4343 -22.4343 -7.3633 -7.3633 -7.3629 -7.3629 -7.3318 -7.3318 -7.3284 -7.3284 -6.8869 -6.8869 -6.8869 -6.8869 2.8103 2.8103 3.0840 3.0840 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 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1796 0.0000 ( 3338 PWs) bands (ev): -22.6299 -22.6299 -22.6299 -22.6299 -7.5327 -7.5327 -7.5202 -7.5202 -7.1690 -7.1690 -7.1684 -7.1684 -6.2850 -6.2850 -6.2848 -6.2848 1.6886 1.6886 2.4246 2.4246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1796 0.0879 ( 3339 PWs) bands (ev): -22.6299 -22.6299 -22.6299 -22.6299 -7.5296 -7.5296 -7.5234 -7.5234 -7.1689 -7.1689 -7.1686 -7.1686 -6.2850 -6.2850 -6.2849 -6.2849 1.8123 1.8123 2.1455 2.1455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0440-0.0000 ( 3340 PWs) bands (ev): -22.7179 -22.7179 -22.7178 -22.7178 -7.6254 -7.6254 -7.6106 -7.6106 -7.0251 -7.0251 -7.0248 -7.0248 -6.0025 -6.0025 -6.0025 -6.0025 1.2040 1.2040 2.0375 2.0376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8442 0.8442 0.8414 0.8414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0440 0.0879 ( 3354 PWs) bands (ev): -22.7179 -22.7179 -22.7179 -22.7179 -7.6217 -7.6217 -7.6143 -7.6143 -7.0250 -7.0250 -7.0249 -7.0249 -6.0025 -6.0025 -6.0025 -6.0025 1.3378 1.3378 1.7054 1.7054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8435 0.8435 0.8422 0.8422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1832-0.0000 ( 3343 PWs) bands (ev): -22.4850 -22.4850 -22.4849 -22.4849 -7.4048 -7.4048 -7.3941 -7.3941 -7.0995 -7.0995 -7.0987 -7.0987 -6.8338 -6.8338 -6.8338 -6.8338 2.1548 2.1548 2.8345 2.8345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1832 0.0879 ( 3338 PWs) bands (ev): -22.4850 -22.4850 -22.4849 -22.4849 -7.4021 -7.4021 -7.3968 -7.3968 -7.0993 -7.0993 -7.0989 -7.0989 -6.8338 -6.8338 -6.8338 -6.8338 2.2715 2.2715 2.5827 2.5827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3188-0.0000 ( 3338 PWs) bands (ev): -22.2688 -22.2688 -22.2687 -22.2687 -7.8121 -7.8121 -7.8113 -7.8113 -7.2061 -7.2061 -7.1988 -7.1988 -6.8244 -6.8244 -6.8244 -6.8244 3.1605 3.1605 3.7170 3.7170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3188 0.0879 ( 3336 PWs) bands (ev): -22.2687 -22.2687 -22.2687 -22.2687 -7.8119 -7.8119 -7.8115 -7.8115 -7.2043 -7.2043 -7.2006 -7.2006 -6.8244 -6.8244 -6.8244 -6.8244 3.2612 3.2612 3.5221 3.5221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4544-0.0000 ( 3343 PWs) bands (ev): -22.0603 -22.0603 -22.0602 -22.0602 -8.4337 -8.4337 -8.4332 -8.4332 -7.0143 -7.0143 -7.0105 -7.0105 -6.8713 -6.8713 -6.8712 -6.8712 4.6810 4.6810 5.0774 5.0774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7110 0.7110 0.6490 0.6490 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4544 0.0879 ( 3328 PWs) bands (ev): -22.0602 -22.0602 -22.0602 -22.0602 -8.4336 -8.4336 -8.4333 -8.4333 -7.0134 -7.0134 -7.0114 -7.0114 -6.8713 -6.8713 -6.8713 -6.8713 4.7579 4.7579 4.9486 4.9486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6961 0.6961 0.6650 0.6650 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5901-0.0000 ( 3323 PWs) bands (ev): -21.9479 -21.9479 -21.9479 -21.9479 -8.6829 -8.6829 -8.6826 -8.6826 -7.0375 -7.0375 -7.0374 -7.0374 -6.9028 -6.9028 -6.9014 -6.9014 6.6828 6.6828 6.9119 6.9119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9310 0.9310 0.9305 0.9305 0.0007 0.0007 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5901 0.0879 ( 3320 PWs) bands (ev): -21.9479 -21.9479 -21.9479 -21.9479 -8.6828 -8.6828 -8.6826 -8.6826 -7.0375 -7.0375 -7.0374 -7.0374 -6.9025 -6.9025 -6.9018 -6.9018 6.7302 6.7302 6.8425 6.8425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9309 0.9309 0.9306 0.9306 0.0007 0.0007 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7257-0.0000 ( 3306 PWs) bands (ev): -21.9840 -21.9840 -21.9839 -21.9839 -8.4816 -8.4816 -8.4814 -8.4814 -7.2487 -7.2487 -7.2485 -7.2485 -6.9230 -6.9230 -6.9222 -6.9222 7.2102 7.2102 7.5749 7.5750 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 0.0030 0.0030 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7257 0.0879 ( 3310 PWs) bands (ev): -21.9840 -21.9840 -21.9839 -21.9839 -8.4815 -8.4815 -8.4814 -8.4814 -7.2487 -7.2487 -7.2486 -7.2486 -6.9228 -6.9228 -6.9224 -6.9224 7.2722 7.2722 7.4403 7.4403 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 0.0029 0.0029 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4949 0.0000 ( 3304 PWs) bands (ev): -22.1497 -22.1497 -22.1496 -22.1496 -7.9407 -7.9407 -7.9402 -7.9402 -7.3796 -7.3796 -7.3794 -7.3794 -7.0607 -7.0607 -7.0578 -7.0578 5.2146 5.2146 5.5807 5.5807 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 0.9867 0.9867 0.9836 0.9836 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4949 0.0879 ( 3303 PWs) bands (ev): -22.1496 -22.1496 -22.1496 -22.1496 -7.9406 -7.9406 -7.9404 -7.9404 -7.3795 -7.3795 -7.3794 -7.3794 -7.0600 -7.0600 -7.0585 -7.0585 5.2852 5.2852 5.4612 5.4612 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 0.9860 0.9860 0.9844 0.9844 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3593 0.0000 ( 3319 PWs) bands (ev): -22.3706 -22.3706 -22.3706 -22.3706 -7.6532 -7.6532 -7.6524 -7.6524 -7.2597 -7.2597 -7.2538 -7.2538 -6.9639 -6.9639 -6.9638 -6.9638 3.5939 3.5939 4.0559 4.0559 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 0.0569 0.0569 0.0567 0.0567 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3593 0.0879 ( 3313 PWs) bands (ev): -22.3706 -22.3706 -22.3706 -22.3706 -7.6530 -7.6530 -7.6526 -7.6526 -7.2582 -7.2582 -7.2553 -7.2553 -6.9639 -6.9639 -6.9638 -6.9638 3.6816 3.6816 3.9022 3.9022 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 0.0568 0.0568 0.0567 0.0567 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2236 0.0000 ( 3332 PWs) bands (ev): -22.5614 -22.5614 -22.5613 -22.5613 -7.5698 -7.5698 -7.5690 -7.5690 -7.4420 -7.4420 -7.4328 -7.4328 -6.3104 -6.3104 -6.3103 -6.3103 2.4333 2.4333 3.0279 3.0279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2236 0.0879 ( 3338 PWs) bands (ev): -22.5613 -22.5613 -22.5613 -22.5613 -7.5696 -7.5696 -7.5692 -7.5692 -7.4397 -7.4397 -7.4351 -7.4351 -6.3104 -6.3104 -6.3104 -6.3104 2.5403 2.5403 2.8182 2.8182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0880-0.0000 ( 3350 PWs) bands (ev): -22.6579 -22.6579 -22.6578 -22.6578 -7.5472 -7.5472 -7.5354 -7.5354 -7.3933 -7.3933 -7.3926 -7.3926 -6.0273 -6.0273 -6.0273 -6.0273 1.7837 1.7837 2.4873 2.4873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0880 0.0879 ( 3343 PWs) bands (ev): -22.6578 -22.6578 -22.6578 -22.6578 -7.5443 -7.5443 -7.5384 -7.5384 -7.3931 -7.3931 -7.3927 -7.3927 -6.0273 -6.0273 -6.0273 -6.0273 1.9041 1.9041 2.2255 2.2255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0476-0.0000 ( 3338 PWs) bands (ev): -22.6299 -22.6299 -22.6299 -22.6299 -7.5327 -7.5327 -7.5202 -7.5202 -7.1690 -7.1690 -7.1684 -7.1684 -6.2850 -6.2850 -6.2848 -6.2848 1.6886 1.6886 2.4246 2.4246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0476 0.0879 ( 3339 PWs) bands (ev): -22.6299 -22.6299 -22.6299 -22.6299 -7.5296 -7.5296 -7.5234 -7.5234 -7.1689 -7.1689 -7.1686 -7.1686 -6.2850 -6.2850 -6.2849 -6.2849 1.8123 1.8123 2.1455 2.1455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2748-0.0000 ( 3340 PWs) bands (ev): -22.2410 -22.2410 -22.2409 -22.2409 -7.8677 -7.8677 -7.8670 -7.8670 -7.1725 -7.1725 -7.1662 -7.1662 -6.9283 -6.9283 -6.9282 -6.9282 3.5108 3.5108 4.0249 4.0249 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 0.0044 0.0044 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2748 0.0879 ( 3330 PWs) bands (ev): -22.2410 -22.2410 -22.2409 -22.2409 -7.8676 -7.8676 -7.8672 -7.8672 -7.1709 -7.1709 -7.1678 -7.1678 -6.9283 -6.9283 -6.9283 -6.9283 3.6054 3.6054 3.8481 3.8481 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 0.0044 0.0044 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4104-0.0000 ( 3326 PWs) bands (ev): -22.0522 -22.0522 -22.0522 -22.0522 -8.4561 -8.4561 -8.4556 -8.4556 -7.0051 -7.0051 -7.0015 -7.0015 -6.8878 -6.8878 -6.8877 -6.8877 4.8430 4.8430 5.2317 5.2317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5546 0.5546 0.4892 0.4892 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4104 0.0879 ( 3338 PWs) bands (ev): -22.0522 -22.0522 -22.0522 -22.0522 -8.4560 -8.4560 -8.4557 -8.4557 -7.0042 -7.0042 -7.0024 -7.0024 -6.8878 -6.8878 -6.8877 -6.8877 4.9183 4.9183 5.1053 5.1053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5384 0.5384 0.5058 0.5058 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5460-0.0000 ( 3323 PWs) bands (ev): -21.9479 -21.9479 -21.9479 -21.9479 -8.6829 -8.6829 -8.6826 -8.6826 -7.0375 -7.0375 -7.0374 -7.0374 -6.9028 -6.9028 -6.9014 -6.9014 6.6828 6.6828 6.9119 6.9119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9310 0.9310 0.9305 0.9305 0.0007 0.0007 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5460 0.0879 ( 3320 PWs) bands (ev): -21.9479 -21.9479 -21.9479 -21.9479 -8.6828 -8.6828 -8.6826 -8.6826 -7.0375 -7.0375 -7.0374 -7.0374 -6.9025 -6.9025 -6.9018 -6.9018 6.7302 6.7302 6.8425 6.8425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9309 0.9309 0.9306 0.9306 0.0007 0.0007 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.6817-0.0000 ( 3307 PWs) bands (ev): -21.9759 -21.9759 -21.9759 -21.9759 -8.4591 -8.4591 -8.4590 -8.4590 -7.3219 -7.3219 -7.3217 -7.3217 -6.9136 -6.9136 -6.9134 -6.9134 8.2016 8.2017 8.4847 8.4848 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 0.0015 0.0015 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.6817 0.0879 ( 3291 PWs) bands (ev): -21.9759 -21.9759 -21.9759 -21.9759 -8.4591 -8.4591 -8.4590 -8.4590 -7.3219 -7.3219 -7.3217 -7.3217 -6.9135 -6.9135 -6.9134 -6.9134 8.2541 8.2541 8.3808 8.3809 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 0.0015 0.0015 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.8173-0.0000 ( 3293 PWs) bands (ev): -22.1210 -22.1210 -22.1209 -22.1209 -7.8767 -7.8767 -7.8765 -7.8765 -7.6061 -7.6061 -7.6058 -7.6058 -7.0261 -7.0261 -7.0247 -7.0247 6.4916 6.4916 6.8329 6.8329 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 0.8542 0.8542 0.8401 0.8401 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.8173 0.0879 ( 3301 PWs) bands (ev): -22.1210 -22.1210 -22.1209 -22.1209 -7.8767 -7.8767 -7.8765 -7.8765 -7.6060 -7.6060 -7.6059 -7.6059 -7.0258 -7.0258 -7.0250 -7.0250 6.5545 6.5545 6.7158 6.7158 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 0.8508 0.8508 0.8438 0.8438 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4033 0.0000 ( 3306 PWs) bands (ev): -22.3181 -22.3181 -22.3181 -22.3181 -7.8816 -7.8816 -7.8809 -7.8809 -7.1941 -7.1941 -7.1908 -7.1908 -7.0277 -7.0277 -7.0277 -7.0277 4.7939 4.7939 5.1300 5.1300 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 0.8680 0.8680 0.8678 0.8678 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4033 0.0879 ( 3312 PWs) bands (ev): -22.3181 -22.3181 -22.3181 -22.3181 -7.8814 -7.8814 -7.8811 -7.8811 -7.1933 -7.1933 -7.1916 -7.1916 -7.0277 -7.0277 -7.0277 -7.0277 4.8610 4.8610 5.0242 5.0242 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 0.8680 0.8680 0.8679 0.8679 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2676 0.0000 ( 3328 PWs) bands (ev): -22.4912 -22.4912 -22.4912 -22.4912 -7.9392 -7.9392 -7.9384 -7.9384 -7.3520 -7.3520 -7.3461 -7.3461 -6.3424 -6.3424 -6.3423 -6.3423 3.5025 3.5025 3.9357 3.9357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2676 0.0879 ( 3333 PWs) bands (ev): -22.4912 -22.4912 -22.4912 -22.4912 -7.9390 -7.9390 -7.9386 -7.9386 -7.3505 -7.3505 -7.3476 -7.3476 -6.3424 -6.3424 -6.3424 -6.3424 3.5865 3.5865 3.7948 3.7948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1320 0.0000 ( 3340 PWs) bands (ev): -22.5819 -22.5819 -22.5819 -22.5819 -7.8202 -7.8202 -7.8193 -7.8193 -7.4463 -7.4463 -7.4381 -7.4381 -6.0577 -6.0577 -6.0577 -6.0577 2.7021 2.7021 3.2395 3.2395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1320 0.0879 ( 3333 PWs) bands (ev): -22.5819 -22.5819 -22.5819 -22.5819 -7.8199 -7.8199 -7.8195 -7.8195 -7.4443 -7.4443 -7.4402 -7.4402 -6.0577 -6.0577 -6.0577 -6.0577 2.8016 2.8016 3.0558 3.0558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0036-0.0000 ( 3332 PWs) bands (ev): -22.5614 -22.5614 -22.5613 -22.5613 -7.5698 -7.5698 -7.5690 -7.5690 -7.4420 -7.4420 -7.4328 -7.4328 -6.3104 -6.3104 -6.3103 -6.3103 2.4333 2.4333 3.0279 3.0279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0036 0.0879 ( 3338 PWs) bands (ev): -22.5613 -22.5613 -22.5613 -22.5613 -7.5696 -7.5696 -7.5692 -7.5692 -7.4397 -7.4397 -7.4351 -7.4351 -6.3104 -6.3104 -6.3104 -6.3104 2.5403 2.5403 2.8182 2.8182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1392-0.0000 ( 3338 PWs) bands (ev): -22.4343 -22.4343 -22.4343 -22.4343 -7.3635 -7.3635 -7.3627 -7.3627 -7.3335 -7.3335 -7.3266 -7.3266 -6.8869 -6.8869 -6.8869 -6.8869 2.7051 2.7051 3.2910 3.2910 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 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1392 0.0879 ( 3327 PWs) bands (ev): -22.4343 -22.4343 -22.4343 -22.4343 -7.3633 -7.3633 -7.3629 -7.3629 -7.3318 -7.3318 -7.3284 -7.3284 -6.8869 -6.8869 -6.8869 -6.8869 2.8103 2.8103 3.0840 3.0840 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 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3664-0.0000 ( 3321 PWs) bands (ev): -22.0312 -22.0312 -22.0311 -22.0311 -8.4966 -8.4966 -8.4962 -8.4962 -6.9849 -6.9849 -6.9827 -6.9827 -6.9517 -6.9517 -6.9512 -6.9512 5.3291 5.3292 5.6967 5.6967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2206 0.2206 0.1935 0.1935 0.0241 0.0241 0.0231 0.0231 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3664 0.0879 ( 3332 PWs) bands (ev): -22.0311 -22.0311 -22.0311 -22.0311 -8.4965 -8.4965 -8.4963 -8.4963 -6.9844 -6.9844 -6.9832 -6.9832 -6.9516 -6.9516 -6.9513 -6.9513 5.3999 5.3999 5.5765 5.5765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2137 0.2137 0.2001 0.2001 0.0238 0.0238 0.0234 0.0234 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5020-0.0000 ( 3315 PWs) bands (ev): -21.9478 -21.9478 -21.9478 -21.9478 -8.7139 -8.7139 -8.7136 -8.7136 -6.9946 -6.9946 -6.9945 -6.9945 -6.9018 -6.9018 -6.9006 -6.9006 6.9651 6.9651 7.1937 7.1937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3653 0.3653 0.3636 0.3636 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5020 0.0879 ( 3326 PWs) bands (ev): -21.9478 -21.9478 -21.9478 -21.9478 -8.7138 -8.7138 -8.7137 -8.7137 -6.9946 -6.9946 -6.9945 -6.9945 -6.9015 -6.9015 -6.9009 -6.9009 7.0073 7.0073 7.1176 7.1176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3649 0.3649 0.3641 0.3641 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6376-0.0000 ( 3306 PWs) bands (ev): -21.9840 -21.9840 -21.9839 -21.9839 -8.4816 -8.4816 -8.4814 -8.4814 -7.2487 -7.2487 -7.2485 -7.2485 -6.9230 -6.9230 -6.9222 -6.9222 7.2102 7.2102 7.5749 7.5749 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 0.0030 0.0030 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6376 0.0879 ( 3310 PWs) bands (ev): -21.9840 -21.9840 -21.9839 -21.9839 -8.4815 -8.4815 -8.4814 -8.4814 -7.2487 -7.2487 -7.2486 -7.2486 -6.9228 -6.9228 -6.9224 -6.9224 7.2722 7.2722 7.4402 7.4402 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 0.0029 0.0029 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7733-0.0000 ( 3293 PWs) bands (ev): -22.1210 -22.1210 -22.1209 -22.1209 -7.8767 -7.8767 -7.8765 -7.8765 -7.6061 -7.6061 -7.6058 -7.6058 -7.0261 -7.0261 -7.0247 -7.0247 6.4916 6.4916 6.8329 6.8329 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 0.8542 0.8542 0.8401 0.8401 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7733 0.0879 ( 3301 PWs) bands (ev): -22.1210 -22.1210 -22.1209 -22.1209 -7.8767 -7.8767 -7.8765 -7.8765 -7.6060 -7.6060 -7.6059 -7.6059 -7.0258 -7.0258 -7.0250 -7.0250 6.5545 6.5545 6.7158 6.7158 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 0.8508 0.8508 0.8438 0.8438 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9089-0.0000 ( 3320 PWs) bands (ev): -22.2978 -22.2978 -22.2978 -22.2978 -7.9670 -7.9670 -7.9665 -7.9665 -7.1689 -7.1689 -7.1669 -7.1669 -7.0519 -7.0519 -7.0519 -7.0519 6.1923 6.1923 6.3171 6.3171 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 0.9750 0.9750 0.9749 0.9749 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9089 0.0879 ( 3304 PWs) bands (ev): -22.2978 -22.2978 -22.2978 -22.2978 -7.9668 -7.9668 -7.9666 -7.9666 -7.1684 -7.1684 -7.1674 -7.1674 -7.0519 -7.0519 -7.0519 -7.0519 6.2197 6.2197 6.2870 6.2871 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 0.9750 0.9750 0.9749 0.9749 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3117 0.0000 ( 3312 PWs) bands (ev): -22.4471 -22.4471 -22.4470 -22.4470 -8.1572 -8.1572 -8.1566 -8.1566 -7.2946 -7.2946 -7.2915 -7.2915 -6.3635 -6.3635 -6.3635 -6.3635 4.8723 4.8723 5.1320 5.1320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3117 0.0879 ( 3315 PWs) bands (ev): -22.4471 -22.4471 -22.4470 -22.4470 -8.1571 -8.1571 -8.1567 -8.1567 -7.2938 -7.2938 -7.2922 -7.2922 -6.3635 -6.3635 -6.3635 -6.3635 4.9261 4.9261 5.0536 5.0536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1760-0.0000 ( 3326 PWs) bands (ev): -22.5191 -22.5191 -22.5191 -22.5191 -8.1446 -8.1446 -8.1438 -8.1438 -7.3640 -7.3640 -7.3594 -7.3594 -6.0822 -6.0822 -6.0822 -6.0822 3.9323 3.9323 4.2916 4.2916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1760 0.0879 ( 3300 PWs) bands (ev): -22.5191 -22.5191 -22.5191 -22.5191 -8.1444 -8.1444 -8.1440 -8.1440 -7.3629 -7.3629 -7.3605 -7.3605 -6.0822 -6.0822 -6.0821 -6.0821 4.0045 4.0045 4.1791 4.1791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0404-0.0000 ( 3328 PWs) bands (ev): -22.4912 -22.4912 -22.4912 -22.4912 -7.9392 -7.9392 -7.9384 -7.9384 -7.3520 -7.3520 -7.3461 -7.3461 -6.3424 -6.3424 -6.3423 -6.3423 3.5025 3.5025 3.9357 3.9357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0404 0.0879 ( 3333 PWs) bands (ev): -22.4912 -22.4912 -22.4912 -22.4912 -7.9390 -7.9390 -7.9386 -7.9386 -7.3505 -7.3505 -7.3476 -7.3476 -6.3424 -6.3424 -6.3424 -6.3424 3.5865 3.5865 3.7948 3.7948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0952-0.0000 ( 3319 PWs) bands (ev): -22.3706 -22.3706 -22.3706 -22.3706 -7.6532 -7.6532 -7.6524 -7.6524 -7.2597 -7.2597 -7.2538 -7.2538 -6.9639 -6.9639 -6.9638 -6.9638 3.5939 3.5939 4.0559 4.0559 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 0.0569 0.0569 0.0567 0.0567 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0952 0.0879 ( 3313 PWs) bands (ev): -22.3706 -22.3706 -22.3706 -22.3706 -7.6530 -7.6530 -7.6526 -7.6526 -7.2582 -7.2582 -7.2553 -7.2553 -6.9639 -6.9639 -6.9638 -6.9638 3.6816 3.6816 3.9022 3.9022 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 0.0568 0.0568 0.0567 0.0567 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2308-0.0000 ( 3325 PWs) bands (ev): -22.1956 -22.1956 -22.1956 -22.1956 -7.9299 -7.9299 -7.9293 -7.9293 -7.1356 -7.1356 -7.1344 -7.1344 -7.1085 -7.1085 -7.1051 -7.1051 4.2025 4.2025 4.6443 4.6443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9996 0.9996 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2308 0.0879 ( 3317 PWs) bands (ev): -22.1956 -22.1956 -22.1956 -22.1956 -7.9298 -7.9298 -7.9295 -7.9295 -7.1353 -7.1353 -7.1347 -7.1347 -7.1076 -7.1076 -7.1059 -7.1059 4.2860 4.2860 4.4968 4.4968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9996 0.9996 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4580 0.0000 ( 3312 PWs) bands (ev): -21.9477 -21.9477 -21.9477 -21.9477 -8.7323 -8.7323 -8.7321 -8.7321 -6.9691 -6.9691 -6.9690 -6.9690 -6.9008 -6.9008 -6.8998 -6.8998 7.4402 7.4402 7.5999 7.6020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0810 0.0810 0.0808 0.0808 0.0006 0.0006 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4580 0.0879 ( 3330 PWs) bands (ev): -21.9477 -21.9477 -21.9477 -21.9477 -8.7323 -8.7323 -8.7321 -8.7321 -6.9691 -6.9691 -6.9690 -6.9690 -6.9006 -6.9006 -6.9001 -6.9001 7.4031 7.4032 7.4901 7.4901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0811 0.0811 0.0809 0.0809 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3224 0.0000 ( 3323 PWs) bands (ev): -22.0051 -22.0051 -22.0051 -22.0051 -8.5088 -8.5088 -8.5085 -8.5085 -7.0939 -7.0939 -7.0938 -7.0938 -6.9471 -6.9471 -6.9453 -6.9453 6.1328 6.1328 6.4769 6.4769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9988 0.9988 0.0172 0.0172 0.0151 0.0151 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3224 0.0879 ( 3323 PWs) bands (ev): -22.0051 -22.0051 -22.0051 -22.0051 -8.5088 -8.5088 -8.5086 -8.5086 -7.0939 -7.0939 -7.0938 -7.0938 -6.9466 -6.9466 -6.9457 -6.9457 6.1975 6.1975 6.3619 6.3619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9988 0.9988 0.0167 0.0167 0.0156 0.0156 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1868 0.0000 ( 3304 PWs) bands (ev): -22.1497 -22.1497 -22.1496 -22.1496 -7.9407 -7.9407 -7.9402 -7.9402 -7.3796 -7.3796 -7.3794 -7.3794 -7.0607 -7.0607 -7.0578 -7.0578 5.2146 5.2146 5.5807 5.5807 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 0.9867 0.9867 0.9836 0.9836 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1868 0.0879 ( 3303 PWs) bands (ev): -22.1496 -22.1496 -22.1496 -22.1496 -7.9406 -7.9406 -7.9404 -7.9404 -7.3795 -7.3795 -7.3794 -7.3794 -7.0600 -7.0600 -7.0585 -7.0585 5.2852 5.2852 5.4612 5.4612 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 0.9860 0.9860 0.9844 0.9844 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0512 0.0000 ( 3306 PWs) bands (ev): -22.3181 -22.3181 -22.3181 -22.3181 -7.8816 -7.8816 -7.8809 -7.8809 -7.1941 -7.1941 -7.1908 -7.1908 -7.0277 -7.0277 -7.0277 -7.0277 4.7939 4.7939 5.1300 5.1300 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 0.8680 0.8680 0.8678 0.8678 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0512 0.0879 ( 3312 PWs) bands (ev): -22.3181 -22.3181 -22.3181 -22.3181 -7.8814 -7.8814 -7.8811 -7.8811 -7.1933 -7.1933 -7.1916 -7.1916 -7.0277 -7.0277 -7.0277 -7.0277 4.8610 4.8610 5.0242 5.0242 occupation numbers 1.0000 1.0000 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3338 PWs) bands (ev): -22.4850 -22.4850 -22.4849 -22.4849 -7.4021 -7.4021 -7.3968 -7.3968 -7.0993 -7.0993 -7.0989 -7.0989 -6.8338 -6.8338 -6.8338 -6.8338 2.2715 2.2715 2.5827 2.5827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4068 0.0879 ( 3330 PWs) bands (ev): -22.2410 -22.2410 -22.2409 -22.2409 -7.8676 -7.8676 -7.8672 -7.8672 -7.1709 -7.1709 -7.1678 -7.1678 -6.9283 -6.9283 -6.9283 -6.9283 3.6054 3.6054 3.8481 3.8481 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 0.0044 0.0044 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5425 0.0879 ( 3332 PWs) bands (ev): -22.0311 -22.0311 -22.0311 -22.0311 -8.4965 -8.4965 -8.4963 -8.4963 -6.9844 -6.9844 -6.9832 -6.9832 -6.9516 -6.9516 -6.9513 -6.9513 5.3999 5.3999 5.5765 5.5765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2137 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3.2612 3.5221 3.5221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1000-0.4984 0.0879 ( 3338 PWs) bands (ev): -22.0522 -22.0522 -22.0522 -22.0522 -8.4560 -8.4560 -8.4557 -8.4557 -7.0042 -7.0042 -7.0024 -7.0024 -6.8878 -6.8878 -6.8877 -6.8877 4.9183 4.9183 5.1053 5.1053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5384 0.5384 0.5058 0.5058 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k =-0.1000-0.6341 0.0879 ( 3326 PWs) bands (ev): -21.9478 -21.9478 -21.9478 -21.9478 -8.7138 -8.7138 -8.7137 -8.7137 -6.9946 -6.9946 -6.9945 -6.9945 -6.9015 -6.9015 -6.9009 -6.9009 7.0073 7.0073 7.1176 7.1176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3649 0.3649 0.3641 0.3641 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k =-0.1000 0.5865 0.0879 ( 3323 PWs) bands (ev): -22.0051 -22.0051 -22.0051 -22.0051 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0.0000 0.0000 0.0000 k =-0.1000 0.1796 0.0879 ( 3339 PWs) bands (ev): -22.6299 -22.6299 -22.6299 -22.6299 -7.5296 -7.5296 -7.5234 -7.5234 -7.1689 -7.1689 -7.1686 -7.1686 -6.2850 -6.2850 -6.2849 -6.2849 1.8123 1.8123 2.1455 2.1455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1000 0.0440 0.0879 ( 3354 PWs) bands (ev): -22.7179 -22.7179 -22.7179 -22.7179 -7.6217 -7.6217 -7.6143 -7.6143 -7.0250 -7.0250 -7.0249 -7.0249 -6.0025 -6.0025 -6.0025 -6.0025 1.3378 1.3378 1.7054 1.7054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8435 0.8435 0.8422 0.8422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1832 0.0879 ( 3338 PWs) bands (ev): -22.4850 -22.4850 -22.4849 -22.4849 -7.4021 -7.4021 -7.3968 -7.3968 -7.0993 -7.0993 -7.0989 -7.0989 -6.8338 -6.8338 -6.8338 -6.8338 2.2715 2.2715 2.5827 2.5827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3188 0.0879 ( 3336 PWs) bands (ev): -22.2687 -22.2687 -22.2687 -22.2687 -7.8119 -7.8119 -7.8115 -7.8115 -7.2043 -7.2043 -7.2006 -7.2006 -6.8244 -6.8244 -6.8244 -6.8244 3.2612 3.2612 3.5221 3.5221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4544 0.0879 ( 3328 PWs) bands (ev): -22.0602 -22.0602 -22.0602 -22.0602 -8.4336 -8.4336 -8.4333 -8.4333 -7.0134 -7.0134 -7.0114 -7.0114 -6.8713 -6.8713 -6.8713 -6.8713 4.7579 4.7579 4.9486 4.9486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6961 0.6961 0.6650 0.6650 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.5901 0.0879 ( 3320 PWs) bands (ev): -21.9479 -21.9479 -21.9479 -21.9479 -8.6828 -8.6828 -8.6826 -8.6826 -7.0375 -7.0375 -7.0374 -7.0374 -6.9025 -6.9025 -6.9018 -6.9018 6.7302 6.7302 6.8425 6.8425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9309 0.9309 0.9306 0.9306 0.0007 0.0007 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.7257 0.0879 ( 3310 PWs) bands (ev): -21.9840 -21.9840 -21.9839 -21.9839 -8.4815 -8.4815 -8.4814 -8.4814 -7.2487 -7.2487 -7.2486 -7.2486 -6.9228 -6.9228 -6.9224 -6.9224 7.2722 7.2722 7.4403 7.4403 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 0.0029 0.0029 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.4949 0.0879 ( 3303 PWs) bands (ev): -22.1496 -22.1496 -22.1496 -22.1496 -7.9406 -7.9406 -7.9404 -7.9404 -7.3795 -7.3795 -7.3794 -7.3794 -7.0600 -7.0600 -7.0585 -7.0585 5.2852 5.2852 5.4612 5.4612 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 0.9860 0.9860 0.9844 0.9844 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3593 0.0879 ( 3313 PWs) bands (ev): -22.3706 -22.3706 -22.3706 -22.3706 -7.6530 -7.6530 -7.6526 -7.6526 -7.2582 -7.2582 -7.2553 -7.2553 -6.9639 -6.9639 -6.9638 -6.9638 3.6816 3.6816 3.9022 3.9022 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 0.0568 0.0568 0.0567 0.0567 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2236 0.0879 ( 3338 PWs) bands (ev): -22.5613 -22.5613 -22.5613 -22.5613 -7.5696 -7.5696 -7.5692 -7.5692 -7.4397 -7.4397 -7.4351 -7.4351 -6.3104 -6.3104 -6.3104 -6.3104 2.5403 2.5403 2.8182 2.8182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0880 0.0879 ( 3343 PWs) bands (ev): -22.6578 -22.6578 -22.6578 -22.6578 -7.5443 -7.5443 -7.5384 -7.5384 -7.3931 -7.3931 -7.3927 -7.3927 -6.0273 -6.0273 -6.0273 -6.0273 1.9041 1.9041 2.2255 2.2255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.0476 0.0879 ( 3339 PWs) bands (ev): -22.6299 -22.6299 -22.6299 -22.6299 -7.5296 -7.5296 -7.5234 -7.5234 -7.1689 -7.1689 -7.1686 -7.1686 -6.2850 -6.2850 -6.2849 -6.2849 1.8123 1.8123 2.1455 2.1455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3000-0.2748 0.0879 ( 3330 PWs) bands (ev): -22.2410 -22.2410 -22.2409 -22.2409 -7.8676 -7.8676 -7.8672 -7.8672 -7.1709 -7.1709 -7.1678 -7.1678 -6.9283 -6.9283 -6.9283 -6.9283 3.6054 3.6054 3.8481 3.8481 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 0.0044 0.0044 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 k =-0.3000-0.4104 0.0879 ( 3338 PWs) bands (ev): -22.0522 -22.0522 -22.0522 -22.0522 -8.4560 -8.4560 -8.4557 -8.4557 -7.0042 -7.0042 -7.0024 -7.0024 -6.8878 -6.8878 -6.8877 -6.8877 4.9183 4.9183 5.1053 5.1053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5384 0.5384 0.5058 0.5058 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k =-0.3000-0.5460 0.0879 ( 3320 PWs) bands (ev): -21.9479 -21.9479 -21.9479 -21.9479 -8.6828 -8.6828 -8.6826 -8.6826 -7.0375 -7.0375 -7.0374 -7.0374 -6.9025 -6.9025 -6.9018 -6.9018 6.7302 6.7302 6.8425 6.8425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9309 0.9309 0.9306 0.9306 0.0007 0.0007 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k =-0.3000-0.6817 0.0879 ( 3291 PWs) bands (ev): -21.9759 -21.9759 -21.9759 -21.9759 -8.4591 -8.4591 -8.4590 -8.4590 -7.3219 -7.3219 -7.3217 -7.3217 -6.9135 -6.9135 -6.9134 -6.9134 8.2541 8.2541 8.3809 8.3809 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 0.0015 0.0015 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 k =-0.3000-0.8173 0.0879 ( 3301 PWs) bands (ev): -22.1210 -22.1210 -22.1209 -22.1209 -7.8767 -7.8767 -7.8765 -7.8765 -7.6060 -7.6060 -7.6059 -7.6059 -7.0258 -7.0258 -7.0250 -7.0250 6.5545 6.5545 6.7158 6.7158 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 0.8508 0.8508 0.8438 0.8438 0.0000 0.0000 0.0000 0.0000 k =-0.3000 0.4033 0.0879 ( 3312 PWs) bands (ev): -22.3181 -22.3181 -22.3181 -22.3181 -7.8814 -7.8814 -7.8811 -7.8811 -7.1933 -7.1933 -7.1916 -7.1916 -7.0277 -7.0277 -7.0277 -7.0277 4.8610 4.8610 5.0242 5.0242 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 0.8680 0.8680 0.8679 0.8679 0.0000 0.0000 0.0000 0.0000 k =-0.3000 0.2676 0.0879 ( 3333 PWs) bands (ev): -22.4912 -22.4912 -22.4912 -22.4912 -7.9390 -7.9390 -7.9386 -7.9386 -7.3505 -7.3505 -7.3476 -7.3476 -6.3424 -6.3424 -6.3424 -6.3424 3.5865 3.5865 3.7948 3.7948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3000 0.1320 0.0879 ( 3333 PWs) bands (ev): -22.5819 -22.5819 -22.5819 -22.5819 -7.8199 -7.8199 -7.8195 -7.8195 -7.4443 -7.4443 -7.4402 -7.4402 -6.0577 -6.0577 -6.0577 -6.0577 2.8016 2.8016 3.0558 3.0558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3000-0.0036 0.0879 ( 3338 PWs) bands (ev): -22.5613 -22.5613 -22.5613 -22.5613 -7.5696 -7.5696 -7.5692 -7.5692 -7.4397 -7.4397 -7.4351 -7.4351 -6.3104 -6.3104 -6.3104 -6.3104 2.5402 2.5403 2.8182 2.8182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3000-0.1392 0.0879 ( 3327 PWs) bands (ev): -22.4343 -22.4343 -22.4343 -22.4343 -7.3633 -7.3633 -7.3629 -7.3629 -7.3318 -7.3318 -7.3284 -7.3284 -6.8869 -6.8869 -6.8869 -6.8869 2.8103 2.8103 3.0840 3.0840 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 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.3664 0.0879 ( 3332 PWs) bands (ev): -22.0311 -22.0311 -22.0311 -22.0311 -8.4965 -8.4965 -8.4963 -8.4963 -6.9844 -6.9844 -6.9832 -6.9832 -6.9516 -6.9516 -6.9513 -6.9513 5.3999 5.3999 5.5765 5.5765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2137 0.2137 0.2001 0.2001 0.0238 0.0238 0.0234 0.0234 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.5020 0.0879 ( 3326 PWs) bands (ev): -21.9478 -21.9478 -21.9478 -21.9478 -8.7138 -8.7138 -8.7137 -8.7137 -6.9946 -6.9946 -6.9945 -6.9945 -6.9015 -6.9015 -6.9009 -6.9009 7.0073 7.0073 7.1176 7.1176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3649 0.3649 0.3641 0.3641 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.6376 0.0879 ( 3310 PWs) bands (ev): -21.9840 -21.9840 -21.9839 -21.9839 -8.4815 -8.4815 -8.4814 -8.4814 -7.2487 -7.2487 -7.2486 -7.2486 -6.9228 -6.9228 -6.9224 -6.9224 7.2722 7.2722 7.4403 7.4403 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 0.0029 0.0029 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.7733 0.0879 ( 3301 PWs) bands (ev): -22.1210 -22.1210 -22.1209 -22.1209 -7.8767 -7.8767 -7.8765 -7.8765 -7.6060 -7.6060 -7.6059 -7.6059 -7.0258 -7.0258 -7.0250 -7.0250 6.5545 6.5545 6.7158 6.7158 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 0.8508 0.8508 0.8438 0.8438 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.9089 0.0879 ( 3304 PWs) bands (ev): -22.2978 -22.2978 -22.2978 -22.2978 -7.9668 -7.9668 -7.9666 -7.9666 -7.1684 -7.1684 -7.1674 -7.1674 -7.0519 -7.0519 -7.0519 -7.0519 6.2197 6.2197 6.2870 6.2872 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 0.9750 0.9750 0.9749 0.9749 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.3117 0.0879 ( 3315 PWs) bands (ev): -22.4471 -22.4471 -22.4470 -22.4470 -8.1571 -8.1571 -8.1567 -8.1567 -7.2938 -7.2938 -7.2922 -7.2922 -6.3635 -6.3635 -6.3635 -6.3635 4.9261 4.9261 5.0536 5.0536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1760 0.0879 ( 3300 PWs) bands (ev): -22.5191 -22.5191 -22.5191 -22.5191 -8.1444 -8.1444 -8.1440 -8.1440 -7.3629 -7.3629 -7.3605 -7.3605 -6.0822 -6.0822 -6.0821 -6.0821 4.0045 4.0045 4.1791 4.1791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.0404 0.0879 ( 3333 PWs) bands (ev): -22.4912 -22.4912 -22.4912 -22.4912 -7.9390 -7.9390 -7.9386 -7.9386 -7.3505 -7.3505 -7.3476 -7.3476 -6.3424 -6.3424 -6.3424 -6.3424 3.5865 3.5865 3.7948 3.7948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.0952 0.0879 ( 3313 PWs) bands (ev): -22.3706 -22.3706 -22.3706 -22.3706 -7.6530 -7.6530 -7.6526 -7.6526 -7.2582 -7.2582 -7.2553 -7.2553 -6.9639 -6.9639 -6.9638 -6.9638 3.6816 3.6816 3.9022 3.9022 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 0.0568 0.0568 0.0567 0.0567 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.2308 0.0879 ( 3317 PWs) bands (ev): -22.1956 -22.1956 -22.1956 -22.1956 -7.9298 -7.9298 -7.9295 -7.9295 -7.1353 -7.1353 -7.1347 -7.1347 -7.1076 -7.1076 -7.1059 -7.1059 4.2860 4.2860 4.4968 4.4968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9996 0.9996 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.3224 0.0879 ( 3323 PWs) bands (ev): -22.0051 -22.0051 -22.0051 -22.0051 -8.5088 -8.5088 -8.5086 -8.5086 -7.0939 -7.0939 -7.0938 -7.0938 -6.9466 -6.9466 -6.9457 -6.9457 6.1975 6.1975 6.3619 6.3619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9988 0.9988 0.0167 0.0167 0.0156 0.0156 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1868 0.0879 ( 3303 PWs) bands (ev): -22.1496 -22.1496 -22.1496 -22.1496 -7.9406 -7.9406 -7.9404 -7.9404 -7.3795 -7.3795 -7.3794 -7.3794 -7.0600 -7.0600 -7.0585 -7.0585 5.2852 5.2852 5.4612 5.4612 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 0.9860 0.9860 0.9844 0.9844 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.0512 0.0879 ( 3312 PWs) bands (ev): -22.3181 -22.3181 -22.3181 -22.3181 -7.8814 -7.8814 -7.8811 -7.8811 -7.1933 -7.1933 -7.1916 -7.1916 -7.0277 -7.0277 -7.0277 -7.0277 4.8610 4.8610 5.0242 5.0242 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 0.8680 0.8680 0.8679 0.8679 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.0844 0.0879 ( 3315 PWs) bands (ev): -22.4471 -22.4471 -22.4470 -22.4470 -8.1571 -8.1571 -8.1567 -8.1567 -7.2938 -7.2938 -7.2922 -7.2922 -6.3635 -6.3635 -6.3635 -6.3635 4.9261 4.9261 5.0536 5.0536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -7.0021 ev ! total energy = -63.95718544 Ry Harris-Foulkes estimate = -63.95718545 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -62.19309959 Ry hartree contribution = 34.05445175 Ry xc contribution = -13.75536777 Ry ewald contribution = -22.06244526 Ry smearing contrib. (-TS) = -0.00072457 Ry convergence has been achieved in 10 iterations Writing output data file O2.save init_run : 1.14s CPU 1.23s WALL ( 1 calls) electrons : 44.00s CPU 45.47s WALL ( 1 calls) Called by init_run: wfcinit : 1.09s CPU 1.14s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 38.45s CPU 39.73s WALL ( 11 calls) sum_band : 5.40s CPU 5.56s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.05s CPU 0.05s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.08s WALL ( 3496 calls) cegterg : 37.72s CPU 38.58s WALL ( 1672 calls) Called by sum_band: sum_band:bec : 0.23s CPU 0.22s WALL ( 1672 calls) addusdens : 0.04s CPU 0.04s WALL ( 11 calls) Called by *egterg: h_psi : 24.42s CPU 25.05s WALL ( 6769 calls) s_psi : 0.27s CPU 0.26s WALL ( 6769 calls) g_psi : 0.07s CPU 0.06s WALL ( 4945 calls) cdiaghg : 11.20s CPU 11.43s WALL ( 6465 calls) cegterg:over : 0.82s CPU 0.81s WALL ( 4945 calls) cegterg:upda : 0.68s CPU 0.72s WALL ( 4945 calls) cegterg:last : 0.28s CPU 0.32s WALL ( 1674 calls) cdiaghg:chol : 0.72s CPU 0.67s WALL ( 6465 calls) cdiaghg:inve : 0.13s CPU 0.15s WALL ( 6465 calls) cdiaghg:para : 0.82s CPU 0.86s WALL ( 12930 calls) Called by h_psi: h_psi:vloc : 23.48s CPU 24.19s WALL ( 6769 calls) h_psi:vnl : 0.88s CPU 0.83s WALL ( 6769 calls) add_vuspsi : 0.32s CPU 0.31s WALL ( 6769 calls) General routines calbec : 0.69s CPU 0.67s WALL ( 8441 calls) fft : 0.10s CPU 0.08s WALL ( 335 calls) ffts : 0.00s CPU 0.01s WALL ( 88 calls) fftw : 26.33s CPU 27.03s WALL ( 412236 calls) interpolate : 0.03s CPU 0.03s WALL ( 88 calls) Parallel routines fft_scatter : 9.64s CPU 9.91s WALL ( 412659 calls) PWSCF : 47.97s CPU 56.89s WALL This run was terminated on: 21: 2: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=