Program PWSCF v.5.1.1 starts on 21Jul2015 at 5:42:18 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 27 8 1076 587 102 Max 41 28 9 1081 598 107 Sum 1937 1299 411 51729 28507 5029 bravais-lattice index = 14 lattice parameter (alat) = 11.1570 a.u. unit-cell volume = 675.4867 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.157041 celldm(2)= 1.000000 celldm(3)= 0.682074 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.701083 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.701083 0.713080 0.000000 ) a(3) = ( 0.000000 0.000000 0.682074 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.983175 -0.000000 ) b(2) = ( 0.000000 1.402367 -0.000000 ) b(3) = ( 0.000000 0.000000 1.466117 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 Ge 4.00 72.64000 Ge( 1.00) Ca 10.00 40.07800 Ca( 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: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 112 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2443528), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4887056), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.7330584), wk = 0.0046296 k( 5) = ( 0.0000000 0.2337278 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.2337278 0.2443528), wk = 0.0092593 k( 7) = ( 0.0000000 0.2337278 0.4887056), wk = 0.0092593 k( 8) = ( 0.0000000 0.2337278 -0.7330584), wk = 0.0092593 k( 9) = ( 0.0000000 0.4674557 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.4674557 0.2443528), wk = 0.0092593 k( 11) = ( 0.0000000 0.4674557 0.4887056), wk = 0.0092593 k( 12) = ( 0.0000000 0.4674557 -0.7330584), wk = 0.0092593 k( 13) = ( 0.0000000 -0.7011835 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.7011835 0.2443528), wk = 0.0092593 k( 15) = ( 0.0000000 -0.7011835 0.4887056), wk = 0.0092593 k( 16) = ( 0.0000000 -0.7011835 -0.7330584), wk = 0.0046296 k( 17) = ( 0.1666667 0.1638625 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.1638625 0.2443528), wk = 0.0092593 k( 19) = ( 0.1666667 0.1638625 0.4887056), wk = 0.0092593 k( 20) = ( 0.1666667 0.1638625 -0.7330584), wk = 0.0092593 k( 21) = ( 0.1666667 0.3975904 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.3975904 0.2443528), wk = 0.0092593 k( 23) = ( 0.1666667 0.3975904 0.4887056), wk = 0.0092593 k( 24) = ( 0.1666667 0.3975904 -0.7330584), wk = 0.0092593 k( 25) = ( 0.1666667 0.6313182 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.6313182 0.2443528), wk = 0.0092593 k( 27) = ( 0.1666667 0.6313182 0.4887056), wk = 0.0092593 k( 28) = ( 0.1666667 0.6313182 -0.7330584), wk = 0.0092593 k( 29) = ( 0.1666667 -0.5373210 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.5373210 0.2443528), wk = 0.0092593 k( 31) = ( 0.1666667 -0.5373210 0.4887056), wk = 0.0092593 k( 32) = ( 0.1666667 -0.5373210 -0.7330584), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3035932 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3035932 0.2443528), wk = 0.0092593 k( 35) = ( 0.1666667 -0.3035932 0.4887056), wk = 0.0092593 k( 36) = ( 0.1666667 -0.3035932 -0.7330584), wk = 0.0092593 k( 37) = ( 0.1666667 -0.0698653 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.0698653 0.2443528), wk = 0.0092593 k( 39) = ( 0.1666667 -0.0698653 0.4887056), wk = 0.0092593 k( 40) = ( 0.1666667 -0.0698653 -0.7330584), wk = 0.0092593 k( 41) = ( 0.3333333 0.3277250 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.3277250 0.2443528), wk = 0.0092593 k( 43) = ( 0.3333333 0.3277250 0.4887056), wk = 0.0092593 k( 44) = ( 0.3333333 0.3277250 -0.7330584), wk = 0.0092593 k( 45) = ( 0.3333333 0.5614529 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.5614529 0.2443528), wk = 0.0092593 k( 47) = ( 0.3333333 0.5614529 0.4887056), wk = 0.0092593 k( 48) = ( 0.3333333 0.5614529 -0.7330584), wk = 0.0092593 k( 49) = ( 0.3333333 0.7951807 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.7951807 0.2443528), wk = 0.0092593 k( 51) = ( 0.3333333 0.7951807 0.4887056), wk = 0.0092593 k( 52) = ( 0.3333333 0.7951807 -0.7330584), wk = 0.0092593 k( 53) = ( 0.3333333 -0.3734585 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.3734585 0.2443528), wk = 0.0092593 k( 55) = ( 0.3333333 -0.3734585 0.4887056), wk = 0.0092593 k( 56) = ( 0.3333333 -0.3734585 -0.7330584), wk = 0.0092593 k( 57) = ( 0.3333333 -0.1397306 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.1397306 0.2443528), wk = 0.0092593 k( 59) = ( 0.3333333 -0.1397306 0.4887056), wk = 0.0092593 k( 60) = ( 0.3333333 -0.1397306 -0.7330584), wk = 0.0092593 k( 61) = ( 0.3333333 0.0939972 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 0.0939972 0.2443528), wk = 0.0092593 k( 63) = ( 0.3333333 0.0939972 0.4887056), wk = 0.0092593 k( 64) = ( 0.3333333 0.0939972 -0.7330584), wk = 0.0092593 k( 65) = ( -0.5000000 -0.4915876 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.4915876 0.2443528), wk = 0.0092593 k( 67) = ( -0.5000000 -0.4915876 0.4887056), wk = 0.0092593 k( 68) = ( -0.5000000 -0.4915876 -0.7330584), wk = 0.0046296 k( 69) = ( -0.5000000 -0.2578597 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 -0.2578597 0.2443528), wk = 0.0092593 k( 71) = ( -0.5000000 -0.2578597 0.4887056), wk = 0.0092593 k( 72) = ( -0.5000000 -0.2578597 -0.7330584), wk = 0.0092593 k( 73) = ( -0.5000000 -0.0241319 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 -0.0241319 0.2443528), wk = 0.0092593 k( 75) = ( -0.5000000 -0.0241319 0.4887056), wk = 0.0092593 k( 76) = ( -0.5000000 -0.0241319 -0.7330584), wk = 0.0092593 k( 77) = ( -0.5000000 -1.1927711 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -1.1927711 0.2443528), wk = 0.0092593 k( 79) = ( -0.5000000 -1.1927711 0.4887056), wk = 0.0092593 k( 80) = ( -0.5000000 -1.1927711 -0.7330584), wk = 0.0046296 k( 81) = ( 0.0000000 -0.2337278 0.2443528), wk = 0.0092593 k( 82) = ( 0.0000000 -0.2337278 0.4887056), wk = 0.0092593 k( 83) = ( 0.0000000 -0.4674557 0.2443528), wk = 0.0092593 k( 84) = ( 0.0000000 -0.4674557 0.4887056), wk = 0.0092593 k( 85) = ( -0.1666667 -0.1638625 0.2443528), wk = 0.0092593 k( 86) = ( -0.1666667 -0.1638625 0.4887056), wk = 0.0092593 k( 87) = ( -0.1666667 -0.3975904 0.2443528), wk = 0.0092593 k( 88) = ( -0.1666667 -0.3975904 0.4887056), wk = 0.0092593 k( 89) = ( -0.1666667 -0.6313182 0.2443528), wk = 0.0092593 k( 90) = ( -0.1666667 -0.6313182 0.4887056), wk = 0.0092593 k( 91) = ( -0.1666667 0.5373210 0.2443528), wk = 0.0092593 k( 92) = ( -0.1666667 0.5373210 0.4887056), wk = 0.0092593 k( 93) = ( -0.1666667 0.3035932 0.2443528), wk = 0.0092593 k( 94) = ( -0.1666667 0.3035932 0.4887056), wk = 0.0092593 k( 95) = ( -0.1666667 0.0698653 0.2443528), wk = 0.0092593 k( 96) = ( -0.1666667 0.0698653 0.4887056), wk = 0.0092593 k( 97) = ( -0.3333333 -0.3277250 0.2443528), wk = 0.0092593 k( 98) = ( -0.3333333 -0.3277250 0.4887056), wk = 0.0092593 k( 99) = ( -0.3333333 -0.5614529 0.2443528), wk = 0.0092593 k( 100) = ( -0.3333333 -0.5614529 0.4887056), wk = 0.0092593 k( 101) = ( -0.3333333 -0.7951807 0.2443528), wk = 0.0092593 k( 102) = ( -0.3333333 -0.7951807 0.4887056), wk = 0.0092593 k( 103) = ( -0.3333333 0.3734585 0.2443528), wk = 0.0092593 k( 104) = ( -0.3333333 0.3734585 0.4887056), wk = 0.0092593 k( 105) = ( -0.3333333 0.1397306 0.2443528), wk = 0.0092593 k( 106) = ( -0.3333333 0.1397306 0.4887056), wk = 0.0092593 k( 107) = ( -0.3333333 -0.0939972 0.2443528), wk = 0.0092593 k( 108) = ( -0.3333333 -0.0939972 0.4887056), wk = 0.0092593 k( 109) = ( 0.5000000 0.2578597 0.2443528), wk = 0.0092593 k( 110) = ( 0.5000000 0.2578597 0.4887056), wk = 0.0092593 k( 111) = ( 0.5000000 0.0241319 0.2443528), wk = 0.0092593 k( 112) = ( 0.5000000 0.0241319 0.4887056), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 17) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0092593 k( 19) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0092593 k( 20) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0092593 k( 21) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 23) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 24) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 27) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 28) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 29) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 31) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 k( 32) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 35) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 36) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 39) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 40) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 41) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0092593 k( 43) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593 k( 44) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0092593 k( 45) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 47) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 48) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 49) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 51) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 52) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 53) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 k( 55) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 k( 56) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 59) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 60) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 63) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 64) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 65) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 67) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 68) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 69) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 71) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 k( 72) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 73) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 k( 75) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 76) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 81) = ( 0.0000000 -0.1666667 0.1666667), wk = 0.0092593 k( 82) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0092593 k( 83) = ( 0.0000000 -0.3333333 0.1666667), wk = 0.0092593 k( 84) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0092593 k( 85) = ( -0.1666667 0.0000000 0.1666667), wk = 0.0092593 k( 86) = ( -0.1666667 0.0000000 0.3333333), wk = 0.0092593 k( 87) = ( -0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 88) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 89) = ( -0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 90) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 91) = ( -0.1666667 0.5000000 0.1666667), wk = 0.0092593 k( 92) = ( -0.1666667 0.5000000 0.3333333), wk = 0.0092593 k( 93) = ( -0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 94) = ( -0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 95) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 96) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 97) = ( -0.3333333 0.0000000 0.1666667), wk = 0.0092593 k( 98) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0092593 k( 99) = ( -0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 100) = ( -0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 101) = ( -0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 102) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 103) = ( -0.3333333 0.5000000 0.1666667), wk = 0.0092593 k( 104) = ( -0.3333333 0.5000000 0.3333333), wk = 0.0092593 k( 105) = ( -0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 106) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 107) = ( -0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 108) = ( -0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 109) = ( 0.5000000 -0.1666667 0.1666667), wk = 0.0092593 k( 110) = ( 0.5000000 -0.1666667 0.3333333), wk = 0.0092593 k( 111) = ( 0.5000000 -0.3333333 0.1666667), wk = 0.0092593 k( 112) = ( 0.5000000 -0.3333333 0.3333333), wk = 0.0092593 Dense grid: 51729 G-vectors FFT dimensions: ( 60, 60, 45) Smooth grid: 28507 G-vectors FFT dimensions: ( 50, 50, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 172, 36) NL pseudopotentials 0.13 Mb ( 86, 96) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1078) G-vector shells 0.00 Mb ( 540) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 172, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.11 Mb ( 96, 2, 36) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 27.98889, renormalised to 28.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 56.2 secs per-process dynamical memory: 43.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.32E-04, avg # of iterations = 7.1 total cpu time spent up to now is 110.1 secs total energy = -173.92078419 Ry Harris-Foulkes estimate = -173.93381108 Ry estimated scf accuracy < 0.05903621 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 2.7 total cpu time spent up to now is 124.3 secs total energy = -173.92389624 Ry Harris-Foulkes estimate = -173.92498712 Ry estimated scf accuracy < 0.01418212 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.07E-05, avg # of iterations = 5.4 total cpu time spent up to now is 145.9 secs total energy = -173.92497757 Ry Harris-Foulkes estimate = -173.92511487 Ry estimated scf accuracy < 0.00347915 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.24E-05, avg # of iterations = 5.9 total cpu time spent up to now is 169.3 secs total energy = -173.92557748 Ry Harris-Foulkes estimate = -173.92560149 Ry estimated scf accuracy < 0.00013378 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.78E-07, avg # of iterations = 6.0 total cpu time spent up to now is 202.4 secs total energy = -173.92565968 Ry Harris-Foulkes estimate = -173.92567720 Ry estimated scf accuracy < 0.00005870 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.10E-07, avg # of iterations = 3.3 total cpu time spent up to now is 218.8 secs total energy = -173.92567000 Ry Harris-Foulkes estimate = -173.92567377 Ry estimated scf accuracy < 0.00001053 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.76E-08, avg # of iterations = 2.9 total cpu time spent up to now is 235.9 secs total energy = -173.92567145 Ry Harris-Foulkes estimate = -173.92567185 Ry estimated scf accuracy < 0.00000120 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.27E-09, avg # of iterations = 4.1 total cpu time spent up to now is 260.3 secs total energy = -173.92567196 Ry Harris-Foulkes estimate = -173.92567214 Ry estimated scf accuracy < 0.00000054 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 1.2 total cpu time spent up to now is 275.0 secs total energy = -173.92567190 Ry Harris-Foulkes estimate = -173.92567199 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.37E-10, avg # of iterations = 4.8 total cpu time spent up to now is 297.3 secs total energy = -173.92567200 Ry Harris-Foulkes estimate = -173.92567202 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-10, avg # of iterations = 1.0 total cpu time spent up to now is 312.2 secs total energy = -173.92567199 Ry Harris-Foulkes estimate = -173.92567201 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 3.2 total cpu time spent up to now is 327.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3571 PWs) bands (ev): -33.8782 -33.8782 -33.8542 -33.8542 -15.1969 -15.1969 -15.1071 -15.1071 -14.8471 -14.8471 -14.7719 -14.7719 -14.7492 -14.7492 -14.6969 -14.6969 -3.2231 -3.2231 1.0939 1.0939 4.7369 4.7369 5.4258 5.4258 5.9612 5.9612 7.3089 7.3089 8.1631 8.1631 8.2961 8.2961 9.8926 9.8926 10.0264 10.0264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9553 0.9553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2444 ( 3545 PWs) bands (ev): -33.8757 -33.8757 -33.8549 -33.8549 -15.1928 -15.1928 -15.1154 -15.1154 -14.8409 -14.8409 -14.7783 -14.7783 -14.7532 -14.7532 -14.7141 -14.7141 -2.9734 -2.9734 0.9664 0.9664 4.6372 4.6372 4.9433 4.9433 5.5081 5.5081 7.6630 7.6630 8.2675 8.2675 8.5172 8.5172 9.1925 9.1925 9.4591 9.4591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4887 ( 3542 PWs) bands (ev): -33.8696 -33.8696 -33.8576 -33.8576 -15.1815 -15.1815 -15.1375 -15.1375 -14.8237 -14.8237 -14.7869 -14.7869 -14.7642 -14.7642 -14.7524 -14.7524 -2.2453 -2.2453 0.1769 0.1769 4.0855 4.0855 5.3211 5.3211 5.7566 5.7566 6.8524 6.8524 7.0407 7.0407 8.0917 8.0917 9.2972 9.2972 10.0297 10.0297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7331 ( 3532 PWs) bands (ev): -33.8628 -33.8628 -33.8628 -33.8628 -15.1628 -15.1628 -15.1628 -15.1628 -14.7986 -14.7986 -14.7986 -14.7986 -14.7744 -14.7744 -14.7744 -14.7744 -1.1148 -1.1148 -1.1148 -1.1148 4.7566 4.7566 4.7566 4.7566 6.1952 6.1952 6.1952 6.1952 7.0876 7.0876 7.0876 7.0876 9.9926 9.9926 9.9926 9.9926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2337-0.0000 ( 3562 PWs) bands (ev): -33.8770 -33.8770 -33.8550 -33.8550 -15.1939 -15.1939 -15.1148 -15.1148 -14.8437 -14.8437 -14.7744 -14.7744 -14.7531 -14.7531 -14.6998 -14.6998 -3.1145 -3.1145 1.1335 1.1335 4.2708 4.2708 5.5082 5.5082 5.8917 5.8917 6.9058 6.9058 8.0335 8.0335 8.8823 8.8823 9.6010 9.6011 9.9210 9.9211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2337 0.2444 ( 3561 PWs) bands (ev): -33.8747 -33.8747 -33.8556 -33.8556 -15.1906 -15.1906 -15.1223 -15.1223 -14.8390 -14.8390 -14.7796 -14.7796 -14.7586 -14.7586 -14.7148 -14.7148 -2.8735 -2.8735 0.9889 0.9889 4.3855 4.3855 4.7864 4.7864 5.5822 5.5822 6.9458 6.9458 8.3128 8.3128 9.1079 9.1079 9.4100 9.4100 9.5894 9.5894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2337 0.4887 ( 3550 PWs) bands (ev): -33.8690 -33.8690 -33.8580 -33.8580 -15.1814 -15.1814 -15.1423 -15.1423 -14.8261 -14.8261 -14.7876 -14.7876 -14.7719 -14.7719 -14.7454 -14.7454 -2.1690 -2.1690 0.1906 0.1906 4.0772 4.0772 5.1541 5.1541 5.5190 5.5190 6.5604 6.5604 7.1964 7.1964 8.2519 8.2519 9.8668 9.8668 10.3356 10.3356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2337-0.7331 ( 3552 PWs) bands (ev): -33.8626 -33.8626 -33.8626 -33.8626 -15.1661 -15.1661 -15.1642 -15.1642 -14.8104 -14.8104 -14.8013 -14.8013 -14.7723 -14.7723 -14.7652 -14.7652 -1.0716 -1.0716 -1.0714 -1.0714 4.6960 4.6960 4.6987 4.6987 5.9250 5.9250 5.9408 5.9408 7.3231 7.3231 7.3390 7.3390 10.1031 10.1031 10.1090 10.1090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8821 0.8821 0.7002 0.7002 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4675-0.0000 ( 3540 PWs) bands (ev): -33.8742 -33.8742 -33.8571 -33.8571 -15.1870 -15.1870 -15.1319 -15.1319 -14.8364 -14.8364 -14.7835 -14.7835 -14.7557 -14.7557 -14.7063 -14.7063 -2.8825 -2.8825 1.2112 1.2112 3.6415 3.6415 5.3377 5.3377 5.7469 5.7469 6.4116 6.4116 8.3322 8.3322 9.0392 9.0392 9.4720 9.4720 9.9701 9.9707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4675 0.2444 ( 3551 PWs) bands (ev): -33.8722 -33.8722 -33.8574 -33.8574 -15.1852 -15.1852 -15.1375 -15.1375 -14.8354 -14.8354 -14.7863 -14.7863 -14.7624 -14.7624 -14.7177 -14.7177 -2.6605 -2.6605 1.0286 1.0286 3.8272 3.8272 4.7817 4.7817 5.4818 5.4818 6.3719 6.3719 8.2446 8.2446 9.1057 9.1057 9.6633 9.6633 10.1466 10.1469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4675 0.4887 ( 3550 PWs) bands (ev): -33.8674 -33.8674 -33.8588 -33.8588 -15.1802 -15.1802 -15.1527 -15.1527 -14.8310 -14.8310 -14.7971 -14.7971 -14.7699 -14.7699 -14.7405 -14.7405 -2.0077 -2.0077 0.2146 0.2146 4.0423 4.0423 4.7448 4.7448 5.3597 5.3597 6.1179 6.1179 7.4487 7.4487 8.3957 8.3957 10.0596 10.0597 10.5601 10.5601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4675-0.7331 ( 3566 PWs) bands (ev): -33.8623 -33.8623 -33.8623 -33.8623 -15.1706 -15.1706 -15.1687 -15.1687 -14.8206 -14.8206 -14.8141 -14.8141 -14.7626 -14.7626 -14.7581 -14.7581 -0.9820 -0.9820 -0.9817 -0.9817 4.5962 4.5962 4.5994 4.5994 5.5490 5.5490 5.5606 5.5606 7.6238 7.6238 7.6341 7.6341 10.2365 10.2365 10.2423 10.2424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7012 0.0000 ( 3570 PWs) bands (ev): -33.8726 -33.8726 -33.8584 -33.8584 -15.1821 -15.1821 -15.1424 -15.1424 -14.8320 -14.8320 -14.7905 -14.7905 -14.7544 -14.7544 -14.7105 -14.7105 -2.7576 -2.7576 1.2481 1.2481 3.3936 3.3936 5.0747 5.0747 5.6730 5.6730 6.4858 6.4858 8.3299 8.3299 8.8284 8.8284 9.2655 9.2655 10.3250 10.3251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7012 0.2444 ( 3564 PWs) bands (ev): -33.8708 -33.8708 -33.8585 -33.8585 -15.1813 -15.1813 -15.1467 -15.1467 -14.8336 -14.8336 -14.7919 -14.7919 -14.7610 -14.7610 -14.7202 -14.7202 -2.5461 -2.5461 1.0446 1.0446 3.5871 3.5871 4.8397 4.8397 5.2537 5.2537 6.3099 6.3099 8.2411 8.2411 8.9486 8.9486 9.5604 9.5604 10.1896 10.1896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7012 0.4887 ( 3564 PWs) bands (ev): -33.8665 -33.8665 -33.8594 -33.8594 -15.1789 -15.1789 -15.1587 -15.1587 -14.8334 -14.8334 -14.8028 -14.8028 -14.7663 -14.7663 -14.7398 -14.7398 -1.9220 -1.9220 0.2244 0.2244 3.9809 3.9809 4.6414 4.6414 5.2814 5.2814 5.9393 5.9393 7.4903 7.4903 8.4029 8.4029 10.3562 10.3562 10.3788 10.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7012-0.7331 ( 3564 PWs) bands (ev): -33.8621 -33.8621 -33.8621 -33.8621 -15.1719 -15.1719 -15.1719 -15.1719 -14.8222 -14.8222 -14.8222 -14.8222 -14.7570 -14.7570 -14.7570 -14.7570 -0.9355 -0.9355 -0.9355 -0.9355 4.5537 4.5537 4.5537 4.5537 5.4049 5.4049 5.4049 5.4049 7.6709 7.6709 7.6709 7.6709 10.7202 10.7202 10.7202 10.7204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1639-0.0000 ( 3562 PWs) bands (ev): -33.8770 -33.8770 -33.8550 -33.8550 -15.1939 -15.1939 -15.1148 -15.1148 -14.8437 -14.8437 -14.7744 -14.7744 -14.7531 -14.7531 -14.6998 -14.6998 -3.1145 -3.1145 1.1335 1.1335 4.2708 4.2708 5.5082 5.5082 5.8917 5.8917 6.9058 6.9058 8.0335 8.0335 8.8823 8.8823 9.6011 9.6011 9.9210 9.9210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1639 0.2444 ( 3561 PWs) bands (ev): -33.8747 -33.8747 -33.8556 -33.8556 -15.1906 -15.1906 -15.1223 -15.1223 -14.8390 -14.8390 -14.7796 -14.7796 -14.7586 -14.7586 -14.7148 -14.7148 -2.8735 -2.8735 0.9889 0.9889 4.3855 4.3855 4.7864 4.7864 5.5822 5.5822 6.9458 6.9458 8.3128 8.3128 9.1079 9.1079 9.4099 9.4100 9.5894 9.5894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1639 0.4887 ( 3550 PWs) bands (ev): -33.8690 -33.8690 -33.8580 -33.8580 -15.1814 -15.1814 -15.1423 -15.1423 -14.8261 -14.8261 -14.7876 -14.7876 -14.7719 -14.7719 -14.7454 -14.7454 -2.1690 -2.1690 0.1906 0.1906 4.0772 4.0772 5.1541 5.1541 5.5190 5.5190 6.5604 6.5604 7.1964 7.1964 8.2519 8.2519 9.8667 9.8668 10.3355 10.3355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1639-0.7331 ( 3552 PWs) bands (ev): -33.8626 -33.8626 -33.8626 -33.8626 -15.1661 -15.1661 -15.1642 -15.1642 -14.8104 -14.8104 -14.8013 -14.8013 -14.7723 -14.7723 -14.7652 -14.7652 -1.0716 -1.0716 -1.0714 -1.0714 4.6960 4.6960 4.6987 4.6987 5.9250 5.9250 5.9408 5.9408 7.3231 7.3231 7.3390 7.3390 10.1031 10.1031 10.1090 10.1090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8821 0.8821 0.7002 0.7002 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3976-0.0000 ( 3567 PWs) bands (ev): -33.8752 -33.8752 -33.8561 -33.8561 -15.1906 -15.1906 -15.1281 -15.1281 -14.8396 -14.8396 -14.7833 -14.7833 -14.7559 -14.7559 -14.7029 -14.7029 -2.9111 -2.9111 1.3379 1.3379 3.4555 3.4555 5.6562 5.6562 5.7751 5.7751 5.9896 5.9896 8.4017 8.4017 9.1390 9.1390 9.7617 9.7617 9.9518 9.9519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3976 0.2444 ( 3548 PWs) bands (ev): -33.8731 -33.8731 -33.8566 -33.8566 -15.1879 -15.1879 -15.1339 -15.1339 -14.8368 -14.8368 -14.7873 -14.7873 -14.7613 -14.7613 -14.7165 -14.7165 -2.6884 -2.6884 1.1035 1.1035 3.7239 3.7239 4.8165 4.8165 5.6896 5.6896 6.1295 6.1295 8.2484 8.2484 9.1169 9.1169 9.8362 9.8362 10.2195 10.2195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3976 0.4887 ( 3552 PWs) bands (ev): -33.8679 -33.8679 -33.8584 -33.8584 -15.1809 -15.1809 -15.1499 -15.1499 -14.8297 -14.8297 -14.7934 -14.7934 -14.7732 -14.7732 -14.7438 -14.7438 -2.0334 -2.0334 0.2154 0.2154 4.3450 4.3450 4.4671 4.4671 5.4721 5.4721 6.1287 6.1287 7.4310 7.4310 8.3536 8.3536 9.7544 9.7544 10.7005 10.7005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3976-0.7331 ( 3566 PWs) bands (ev): -33.8623 -33.8623 -33.8623 -33.8623 -15.1701 -15.1701 -15.1666 -15.1666 -14.8235 -14.8235 -14.7958 -14.7958 -14.7812 -14.7812 -14.7571 -14.7571 -1.0026 -1.0026 -1.0021 -1.0021 4.7881 4.7881 4.7891 4.7891 5.4437 5.4437 5.4594 5.4594 7.6145 7.6145 7.6355 7.6355 9.9192 9.9192 9.9279 9.9279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6313-0.0000 ( 3550 PWs) bands (ev): -33.8726 -33.8726 -33.8584 -33.8584 -15.1825 -15.1825 -15.1419 -15.1419 -14.8307 -14.8307 -14.7930 -14.7930 -14.7531 -14.7531 -14.7105 -14.7105 -2.7582 -2.7582 1.2756 1.2756 3.2501 3.2501 5.4585 5.4585 5.6773 5.6773 6.1644 6.1644 8.4337 8.4337 8.8812 8.8812 9.3736 9.3736 10.0065 10.0066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6313 0.2444 ( 3554 PWs) bands (ev): -33.8708 -33.8708 -33.8585 -33.8585 -15.1815 -15.1815 -15.1464 -15.1464 -14.8326 -14.8326 -14.7946 -14.7946 -14.7586 -14.7586 -14.7208 -14.7208 -2.5468 -2.5468 1.0598 1.0598 3.5013 3.5013 4.7385 4.7385 5.6419 5.6419 6.1552 6.1552 8.1278 8.1278 9.0155 9.0155 9.5313 9.5314 10.0414 10.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6313 0.4887 ( 3560 PWs) bands (ev): -33.8665 -33.8665 -33.8594 -33.8594 -15.1789 -15.1789 -15.1587 -15.1587 -14.8346 -14.8346 -14.8006 -14.8006 -14.7676 -14.7676 -14.7395 -14.7395 -1.9224 -1.9224 0.2271 0.2271 4.0846 4.0846 4.3859 4.3859 5.4050 5.4050 5.9943 5.9943 7.5760 7.5760 8.4239 8.4239 9.8859 9.8859 10.4062 10.4062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6313-0.7331 ( 3574 PWs) bands (ev): -33.8621 -33.8621 -33.8621 -33.8621 -15.1735 -15.1735 -15.1704 -15.1704 -14.8329 -14.8329 -14.8073 -14.8073 -14.7705 -14.7705 -14.7479 -14.7479 -0.9362 -0.9362 -0.9346 -0.9346 4.5812 4.5812 4.5974 4.5974 5.3126 5.3126 5.3174 5.3174 7.8552 7.8552 7.8676 7.8676 10.3994 10.3994 10.4180 10.4181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5373 0.0000 ( 3556 PWs) bands (ev): -33.8719 -33.8719 -33.8594 -33.8594 -15.1784 -15.1784 -15.1414 -15.1414 -14.8273 -14.8273 -14.7900 -14.7900 -14.7513 -14.7513 -14.7146 -14.7146 -2.8242 -2.8242 1.0155 1.0155 3.7433 3.7433 5.5023 5.5023 5.7358 5.7358 6.7293 6.7293 7.9719 7.9719 9.0042 9.0042 9.0522 9.0522 9.9022 9.9023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5373 0.2444 ( 3554 PWs) bands (ev): -33.8702 -33.8702 -33.8594 -33.8594 -15.1783 -15.1783 -15.1462 -15.1462 -14.8308 -14.8308 -14.7912 -14.7912 -14.7577 -14.7577 -14.7220 -14.7220 -2.6036 -2.6036 0.9013 0.9013 3.9266 3.9266 4.5496 4.5496 5.7212 5.7212 6.5533 6.5533 8.1438 8.1438 8.9956 8.9956 9.4067 9.4067 10.0566 10.0566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5373 0.4887 ( 3558 PWs) bands (ev): -33.8662 -33.8662 -33.8600 -33.8600 -15.1777 -15.1777 -15.1591 -15.1591 -14.8343 -14.8343 -14.8023 -14.8023 -14.7630 -14.7630 -14.7361 -14.7361 -1.9551 -1.9551 0.2141 0.2141 3.8306 3.8306 4.6207 4.6207 5.3654 5.3654 6.2079 6.2079 7.5837 7.5837 8.6473 8.6473 9.8826 9.8826 10.3957 10.3959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5373-0.7331 ( 3562 PWs) bands (ev): -33.8623 -33.8623 -33.8623 -33.8623 -15.1728 -15.1728 -15.1717 -15.1717 -14.8315 -14.8315 -14.8148 -14.8148 -14.7602 -14.7602 -14.7445 -14.7445 -0.9404 -0.9404 -0.9386 -0.9386 4.3249 4.3249 4.3369 4.3369 5.5652 5.5652 5.5713 5.5713 7.9484 7.9484 7.9540 7.9540 10.1697 10.1697 10.1833 10.1833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3036 0.0000 ( 3566 PWs) bands (ev): -33.8743 -33.8743 -33.8577 -33.8577 -15.1839 -15.1839 -15.1257 -15.1257 -14.8330 -14.8330 -14.7776 -14.7776 -14.7523 -14.7523 -14.7101 -14.7101 -3.0311 -3.0311 0.8557 0.8557 4.6245 4.6245 5.5440 5.5440 5.8748 5.8748 7.1417 7.1417 8.0455 8.0455 8.6533 8.6533 9.4613 9.4614 9.6910 9.6911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3036 0.2444 ( 3553 PWs) bands (ev): -33.8723 -33.8723 -33.8580 -33.8580 -15.1830 -15.1830 -15.1325 -15.1325 -14.8328 -14.8328 -14.7801 -14.7801 -14.7606 -14.7606 -14.7182 -14.7182 -2.7927 -2.7927 0.8055 0.8055 4.2748 4.2748 4.9333 4.9333 5.7687 5.7687 7.1244 7.1244 8.1112 8.1112 9.0117 9.0117 9.4282 9.4282 9.5877 9.5877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3036 0.4887 ( 3566 PWs) bands (ev): -33.8676 -33.8676 -33.8593 -33.8593 -15.1796 -15.1796 -15.1504 -15.1504 -14.8305 -14.8305 -14.7953 -14.7953 -14.7658 -14.7658 -14.7350 -14.7350 -2.0952 -2.0952 0.1934 0.1934 3.6346 3.6346 5.2611 5.2611 5.4467 5.4467 6.6529 6.6529 7.3970 7.3970 8.6192 8.6192 9.7983 9.7984 10.3687 10.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0318 0.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3036-0.7331 ( 3558 PWs) bands (ev): -33.8626 -33.8626 -33.8626 -33.8626 -15.1695 -15.1695 -15.1691 -15.1691 -14.8214 -14.8214 -14.8151 -14.8151 -14.7562 -14.7562 -14.7495 -14.7495 -1.0118 -1.0118 -1.0108 -1.0108 4.2629 4.2629 4.2673 4.2673 6.0165 6.0165 6.0196 6.0196 7.8226 7.8226 7.8246 7.8246 10.2062 10.2062 10.2139 10.2139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0699-0.0000 ( 3572 PWs) bands (ev): -33.8766 -33.8766 -33.8557 -33.8557 -15.1911 -15.1911 -15.1134 -15.1134 -14.8406 -14.8406 -14.7720 -14.7720 -14.7507 -14.7507 -14.7032 -14.7032 -3.1696 -3.1696 0.9126 0.9126 5.0534 5.0534 5.4437 5.4437 5.9511 5.9511 7.3141 7.3141 8.1495 8.1495 8.3054 8.3054 9.6907 9.6907 9.8164 9.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9357 0.9357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0699 0.2444 ( 3556 PWs) bands (ev): -33.8744 -33.8744 -33.8563 -33.8563 -15.1885 -15.1885 -15.1214 -15.1214 -14.8369 -14.8369 -14.7758 -14.7758 -14.7585 -14.7585 -14.7154 -14.7154 -2.9218 -2.9218 0.8493 0.8493 4.3402 4.3402 5.4661 5.4661 5.5343 5.5343 7.7757 7.7757 7.8955 7.8955 8.6375 8.6375 8.9584 8.9584 9.8862 9.8862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0699 0.4887 ( 3561 PWs) bands (ev): -33.8689 -33.8689 -33.8584 -33.8584 -15.1809 -15.1809 -15.1425 -15.1425 -14.8273 -14.8273 -14.7855 -14.7855 -14.7721 -14.7721 -14.7393 -14.7393 -2.1984 -2.1984 0.1813 0.1813 3.7377 3.7377 5.4274 5.4274 5.7911 5.7911 6.9272 6.9272 7.0796 7.0796 8.3662 8.3662 9.3441 9.3441 10.0748 10.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0699-0.7331 ( 3550 PWs) bands (ev): -33.8628 -33.8628 -33.8628 -33.8628 -15.1657 -15.1657 -15.1657 -15.1657 -14.8102 -14.8102 -14.8102 -14.8102 -14.7605 -14.7605 -14.7605 -14.7605 -1.0763 -1.0763 -1.0763 -1.0763 4.4373 4.4373 4.4373 4.4373 6.2451 6.2451 6.2451 6.2451 7.4844 7.4844 7.4844 7.4844 10.0928 10.0928 10.0928 10.0928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3277-0.0000 ( 3540 PWs) bands (ev): -33.8742 -33.8742 -33.8571 -33.8571 -15.1870 -15.1870 -15.1319 -15.1319 -14.8364 -14.8364 -14.7835 -14.7835 -14.7557 -14.7557 -14.7063 -14.7063 -2.8825 -2.8825 1.2112 1.2112 3.6415 3.6415 5.3377 5.3377 5.7469 5.7469 6.4116 6.4116 8.3322 8.3322 9.0392 9.0392 9.4720 9.4720 9.9704 9.9707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3277 0.2444 ( 3551 PWs) bands (ev): -33.8722 -33.8722 -33.8574 -33.8574 -15.1852 -15.1852 -15.1375 -15.1375 -14.8354 -14.8354 -14.7863 -14.7863 -14.7624 -14.7624 -14.7177 -14.7177 -2.6605 -2.6605 1.0286 1.0286 3.8272 3.8272 4.7817 4.7817 5.4818 5.4818 6.3719 6.3719 8.2446 8.2446 9.1057 9.1057 9.6633 9.6633 10.1466 10.1466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3277 0.4887 ( 3550 PWs) bands (ev): -33.8674 -33.8674 -33.8588 -33.8588 -15.1802 -15.1802 -15.1527 -15.1527 -14.8310 -14.8310 -14.7971 -14.7971 -14.7699 -14.7699 -14.7405 -14.7405 -2.0077 -2.0077 0.2146 0.2146 4.0423 4.0423 4.7448 4.7448 5.3597 5.3597 6.1179 6.1179 7.4487 7.4487 8.3957 8.3957 10.0596 10.0596 10.5600 10.5600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3277-0.7331 ( 3566 PWs) bands (ev): -33.8623 -33.8623 -33.8623 -33.8623 -15.1706 -15.1706 -15.1687 -15.1687 -14.8206 -14.8206 -14.8141 -14.8141 -14.7626 -14.7626 -14.7581 -14.7581 -0.9820 -0.9820 -0.9817 -0.9817 4.5962 4.5962 4.5994 4.5994 5.5490 5.5490 5.5606 5.5606 7.6238 7.6238 7.6341 7.6341 10.2365 10.2365 10.2423 10.2424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5615-0.0000 ( 3550 PWs) bands (ev): -33.8726 -33.8726 -33.8584 -33.8584 -15.1825 -15.1825 -15.1419 -15.1419 -14.8307 -14.8307 -14.7930 -14.7930 -14.7531 -14.7531 -14.7105 -14.7105 -2.7582 -2.7582 1.2756 1.2756 3.2501 3.2501 5.4585 5.4585 5.6773 5.6773 6.1644 6.1644 8.4337 8.4337 8.8812 8.8812 9.3736 9.3736 10.0066 10.0066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5615 0.2444 ( 3554 PWs) bands (ev): -33.8708 -33.8708 -33.8585 -33.8585 -15.1815 -15.1815 -15.1464 -15.1464 -14.8326 -14.8326 -14.7946 -14.7946 -14.7586 -14.7586 -14.7208 -14.7208 -2.5468 -2.5468 1.0598 1.0598 3.5013 3.5013 4.7385 4.7385 5.6419 5.6419 6.1552 6.1552 8.1278 8.1278 9.0155 9.0155 9.5313 9.5313 10.0414 10.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5615 0.4887 ( 3560 PWs) bands (ev): -33.8665 -33.8665 -33.8594 -33.8594 -15.1789 -15.1789 -15.1587 -15.1587 -14.8346 -14.8346 -14.8006 -14.8006 -14.7676 -14.7676 -14.7395 -14.7395 -1.9224 -1.9224 0.2271 0.2271 4.0846 4.0846 4.3859 4.3859 5.4050 5.4050 5.9943 5.9943 7.5760 7.5760 8.4239 8.4239 9.8859 9.8859 10.4062 10.4062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5615-0.7331 ( 3574 PWs) bands (ev): -33.8621 -33.8621 -33.8621 -33.8621 -15.1735 -15.1735 -15.1704 -15.1704 -14.8329 -14.8329 -14.8073 -14.8073 -14.7705 -14.7705 -14.7479 -14.7479 -0.9362 -0.9362 -0.9346 -0.9346 4.5812 4.5812 4.5974 4.5974 5.3126 5.3126 5.3174 5.3174 7.8552 7.8552 7.8676 7.8676 10.3994 10.3994 10.4180 10.4180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7952-0.0000 ( 3559 PWs) bands (ev): -33.8703 -33.8703 -33.8610 -33.8610 -15.1722 -15.1722 -15.1479 -15.1479 -14.8190 -14.8190 -14.7981 -14.7981 -14.7467 -14.7467 -14.7200 -14.7200 -2.7945 -2.7945 0.9367 0.9367 3.6760 3.6760 5.7060 5.7060 6.1283 6.1283 6.4452 6.4452 7.8408 7.8408 8.7973 8.7973 9.0476 9.0476 9.9596 9.9597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7952 0.2444 ( 3556 PWs) bands (ev): -33.8688 -33.8688 -33.8608 -33.8608 -15.1730 -15.1730 -15.1524 -15.1524 -14.8270 -14.8270 -14.7968 -14.7968 -14.7521 -14.7521 -14.7258 -14.7258 -2.5746 -2.5746 0.8466 0.8466 3.9029 3.9029 4.4641 4.4641 6.0175 6.0175 6.5880 6.5880 7.9909 7.9909 8.8742 8.8742 9.5330 9.5330 9.7344 9.7344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7952 0.4887 ( 3560 PWs) bands (ev): -33.8654 -33.8654 -33.8608 -33.8608 -15.1753 -15.1753 -15.1636 -15.1636 -14.8364 -14.8364 -14.8040 -14.8040 -14.7592 -14.7592 -14.7347 -14.7347 -1.9282 -1.9282 0.2144 0.2144 3.7659 3.7659 4.4729 4.4729 5.3829 5.3829 6.2751 6.2751 7.8422 7.8422 8.7537 8.7537 9.5470 9.5470 10.2666 10.2667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7952-0.7331 ( 3576 PWs) bands (ev): -33.8623 -33.8623 -33.8623 -33.8623 -15.1749 -15.1749 -15.1722 -15.1722 -14.8380 -14.8380 -14.8119 -14.8119 -14.7613 -14.7613 -14.7378 -14.7378 -0.9189 -0.9189 -0.9163 -0.9163 4.2120 4.2120 4.2282 4.2282 5.5285 5.5285 5.5336 5.5336 8.3101 8.3101 8.3205 8.3205 9.7703 9.7703 9.7905 9.7905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3735 0.0000 ( 3569 PWs) bands (ev): -33.8700 -33.8700 -33.8620 -33.8620 -15.1674 -15.1674 -15.1430 -15.1430 -14.8152 -14.8152 -14.7913 -14.7913 -14.7439 -14.7439 -14.7247 -14.7247 -2.9417 -2.9417 0.6113 0.6113 4.7030 4.7030 5.8328 5.8328 6.1072 6.1072 7.3569 7.3569 7.7717 7.7717 8.2395 8.2396 9.4587 9.4587 9.4967 9.4967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3851 0.3851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3735 0.2444 ( 3562 PWs) bands (ev): -33.8686 -33.8686 -33.8617 -33.8617 -15.1698 -15.1698 -15.1483 -15.1483 -14.8237 -14.8237 -14.7910 -14.7910 -14.7512 -14.7512 -14.7258 -14.7258 -2.7061 -2.7061 0.6268 0.6268 4.2545 4.2545 4.8719 4.8719 6.0661 6.0661 7.4263 7.4263 7.9103 7.9103 8.9573 8.9573 9.3116 9.3116 9.7347 9.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3735 0.4887 ( 3571 PWs) bands (ev): -33.8655 -33.8655 -33.8614 -33.8614 -15.1745 -15.1745 -15.1618 -15.1618 -14.8330 -14.8330 -14.8052 -14.8052 -14.7526 -14.7526 -14.7311 -14.7311 -2.0163 -2.0163 0.1899 0.1899 3.3516 3.3516 5.0041 5.0041 5.5008 5.5008 6.8011 6.8011 7.8849 7.8849 9.0236 9.0236 9.3776 9.3776 10.0960 10.0962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3735-0.7331 ( 3564 PWs) bands (ev): -33.8626 -33.8626 -33.8626 -33.8626 -15.1740 -15.1740 -15.1728 -15.1728 -14.8326 -14.8326 -14.8186 -14.8186 -14.7486 -14.7486 -14.7355 -14.7355 -0.9485 -0.9485 -0.9468 -0.9468 3.9222 3.9222 3.9291 3.9291 6.0498 6.0498 6.0523 6.0523 8.5518 8.5518 8.5681 8.5681 9.4284 9.4284 9.4370 9.4370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1397 0.0000 ( 3564 PWs) bands (ev): -33.8725 -33.8725 -33.8599 -33.8599 -15.1752 -15.1752 -15.1301 -15.1301 -14.8233 -14.8233 -14.7803 -14.7803 -14.7474 -14.7474 -14.7184 -14.7184 -3.0552 -3.0552 0.5851 0.5851 5.4800 5.4800 5.7584 5.7584 5.9429 5.9429 7.1609 7.1609 7.8943 7.8943 8.7244 8.7244 9.3220 9.3220 9.8153 9.8153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1397 0.2444 ( 3576 PWs) bands (ev): -33.8708 -33.8708 -33.8599 -33.8599 -15.1764 -15.1764 -15.1370 -15.1370 -14.8269 -14.8269 -14.7824 -14.7824 -14.7562 -14.7562 -14.7213 -14.7213 -2.8113 -2.8113 0.6143 0.6143 4.1938 4.1938 5.5739 5.5739 5.9895 5.9895 7.5758 7.5758 8.0797 8.0797 8.5344 8.5344 9.1704 9.1704 9.6734 9.6735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1397 0.4887 ( 3569 PWs) bands (ev): -33.8668 -33.8668 -33.8605 -33.8605 -15.1775 -15.1775 -15.1546 -15.1546 -14.8305 -14.8305 -14.8008 -14.8008 -14.7561 -14.7561 -14.7304 -14.7304 -2.0983 -2.0983 0.1815 0.1815 3.2997 3.2997 5.2027 5.2027 5.8596 5.8596 7.1052 7.1052 7.5896 7.5896 8.6027 8.6027 9.7502 9.7502 9.7979 9.7979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1397-0.7331 ( 3552 PWs) bands (ev): -33.8628 -33.8628 -33.8628 -33.8628 -15.1713 -15.1713 -15.1713 -15.1713 -14.8222 -14.8222 -14.8222 -14.8222 -14.7435 -14.7435 -14.7435 -14.7435 -0.9949 -0.9949 -0.9949 -0.9949 3.9503 3.9503 3.9503 3.9503 6.3542 6.3542 6.3542 6.3542 8.1542 8.1542 8.1542 8.1542 10.2139 10.2140 10.2141 10.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0940-0.0000 ( 3566 PWs) bands (ev): -33.8743 -33.8743 -33.8577 -33.8577 -15.1839 -15.1839 -15.1257 -15.1257 -14.8330 -14.8330 -14.7776 -14.7776 -14.7523 -14.7523 -14.7101 -14.7101 -3.0311 -3.0311 0.8557 0.8557 4.6244 4.6244 5.5440 5.5440 5.8748 5.8748 7.1417 7.1417 8.0455 8.0455 8.6533 8.6533 9.4613 9.4613 9.6910 9.6911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0940 0.2444 ( 3553 PWs) bands (ev): -33.8723 -33.8723 -33.8580 -33.8580 -15.1830 -15.1830 -15.1325 -15.1325 -14.8328 -14.8328 -14.7801 -14.7801 -14.7606 -14.7606 -14.7182 -14.7182 -2.7927 -2.7927 0.8055 0.8055 4.2748 4.2748 4.9333 4.9333 5.7687 5.7687 7.1244 7.1244 8.1112 8.1112 9.0117 9.0117 9.4282 9.4282 9.5877 9.5877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0940 0.4887 ( 3566 PWs) bands (ev): -33.8676 -33.8676 -33.8593 -33.8593 -15.1796 -15.1796 -15.1504 -15.1504 -14.8305 -14.8305 -14.7953 -14.7953 -14.7658 -14.7658 -14.7350 -14.7350 -2.0952 -2.0952 0.1934 0.1934 3.6346 3.6346 5.2611 5.2611 5.4467 5.4467 6.6529 6.6529 7.3970 7.3970 8.6192 8.6192 9.7983 9.7984 10.3687 10.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0318 0.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0940-0.7331 ( 3558 PWs) bands (ev): -33.8626 -33.8626 -33.8626 -33.8626 -15.1695 -15.1695 -15.1691 -15.1691 -14.8214 -14.8214 -14.8151 -14.8151 -14.7562 -14.7562 -14.7495 -14.7495 -1.0118 -1.0118 -1.0108 -1.0108 4.2629 4.2629 4.2673 4.2673 6.0165 6.0165 6.0196 6.0196 7.8226 7.8226 7.8246 7.8246 10.2062 10.2062 10.2139 10.2140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4916 0.0000 ( 3570 PWs) bands (ev): -33.8726 -33.8726 -33.8584 -33.8584 -15.1821 -15.1821 -15.1424 -15.1424 -14.8320 -14.8320 -14.7905 -14.7905 -14.7544 -14.7544 -14.7105 -14.7105 -2.7576 -2.7576 1.2481 1.2481 3.3936 3.3936 5.0747 5.0747 5.6730 5.6730 6.4858 6.4858 8.3299 8.3299 8.8284 8.8284 9.2655 9.2656 10.3251 10.3252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4916 0.2444 ( 3564 PWs) bands (ev): -33.8708 -33.8708 -33.8585 -33.8585 -15.1813 -15.1813 -15.1467 -15.1467 -14.8336 -14.8336 -14.7919 -14.7919 -14.7610 -14.7610 -14.7202 -14.7202 -2.5461 -2.5461 1.0446 1.0446 3.5871 3.5871 4.8397 4.8397 5.2537 5.2537 6.3099 6.3099 8.2411 8.2411 8.9486 8.9486 9.5604 9.5604 10.1895 10.1896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4916 0.4887 ( 3564 PWs) bands (ev): -33.8665 -33.8665 -33.8594 -33.8594 -15.1789 -15.1789 -15.1587 -15.1587 -14.8334 -14.8334 -14.8028 -14.8028 -14.7663 -14.7663 -14.7398 -14.7398 -1.9220 -1.9220 0.2244 0.2244 3.9809 3.9809 4.6414 4.6414 5.2814 5.2814 5.9393 5.9393 7.4903 7.4903 8.4029 8.4029 10.3562 10.3562 10.3788 10.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4916-0.7331 ( 3564 PWs) bands (ev): -33.8621 -33.8621 -33.8621 -33.8621 -15.1719 -15.1719 -15.1719 -15.1719 -14.8222 -14.8222 -14.8222 -14.8222 -14.7570 -14.7570 -14.7570 -14.7570 -0.9355 -0.9355 -0.9355 -0.9355 4.5537 4.5537 4.5537 4.5537 5.4049 5.4049 5.4049 5.4049 7.6709 7.6709 7.6709 7.6709 10.7202 10.7202 10.7202 10.7206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2579 0.0000 ( 3556 PWs) bands (ev): -33.8719 -33.8719 -33.8594 -33.8594 -15.1784 -15.1784 -15.1414 -15.1414 -14.8273 -14.8273 -14.7900 -14.7900 -14.7513 -14.7513 -14.7146 -14.7146 -2.8242 -2.8242 1.0155 1.0155 3.7433 3.7433 5.5023 5.5023 5.7358 5.7358 6.7293 6.7293 7.9719 7.9719 9.0042 9.0042 9.0522 9.0522 9.9022 9.9023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2579 0.2444 ( 3554 PWs) bands (ev): -33.8702 -33.8702 -33.8594 -33.8594 -15.1783 -15.1783 -15.1462 -15.1462 -14.8308 -14.8308 -14.7912 -14.7912 -14.7577 -14.7577 -14.7220 -14.7220 -2.6036 -2.6036 0.9013 0.9013 3.9266 3.9266 4.5496 4.5496 5.7212 5.7212 6.5533 6.5533 8.1438 8.1438 8.9956 8.9956 9.4067 9.4067 10.0565 10.0566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2579 0.4887 ( 3558 PWs) bands (ev): -33.8662 -33.8662 -33.8600 -33.8600 -15.1777 -15.1777 -15.1591 -15.1591 -14.8343 -14.8343 -14.8023 -14.8023 -14.7630 -14.7630 -14.7361 -14.7361 -1.9551 -1.9551 0.2141 0.2141 3.8306 3.8306 4.6207 4.6207 5.3654 5.3654 6.2079 6.2079 7.5837 7.5837 8.6473 8.6473 9.8826 9.8826 10.3956 10.3956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2579-0.7331 ( 3562 PWs) bands (ev): -33.8623 -33.8623 -33.8623 -33.8623 -15.1728 -15.1728 -15.1717 -15.1717 -14.8315 -14.8315 -14.8148 -14.8148 -14.7602 -14.7602 -14.7445 -14.7445 -0.9404 -0.9404 -0.9386 -0.9386 4.3249 4.3249 4.3369 4.3369 5.5652 5.5652 5.5713 5.5713 7.9484 7.9484 7.9540 7.9540 10.1697 10.1697 10.1833 10.1833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0241 0.0000 ( 3569 PWs) bands (ev): -33.8700 -33.8700 -33.8620 -33.8620 -15.1674 -15.1674 -15.1430 -15.1430 -14.8152 -14.8152 -14.7913 -14.7913 -14.7439 -14.7439 -14.7247 -14.7247 -2.9417 -2.9417 0.6113 0.6113 4.7030 4.7030 5.8328 5.8328 6.1072 6.1072 7.3569 7.3569 7.7717 7.7717 8.2395 8.2395 9.4587 9.4587 9.4967 9.4967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3851 0.3851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0241 0.2444 ( 3562 PWs) bands (ev): -33.8686 -33.8686 -33.8617 -33.8617 -15.1698 -15.1698 -15.1483 -15.1483 -14.8237 -14.8237 -14.7910 -14.7910 -14.7512 -14.7512 -14.7258 -14.7258 -2.7061 -2.7061 0.6268 0.6268 4.2545 4.2545 4.8719 4.8719 6.0661 6.0661 7.4263 7.4263 7.9103 7.9103 8.9573 8.9573 9.3116 9.3116 9.7347 9.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0241 0.4887 ( 3571 PWs) bands (ev): -33.8655 -33.8655 -33.8614 -33.8614 -15.1745 -15.1745 -15.1618 -15.1618 -14.8330 -14.8330 -14.8052 -14.8052 -14.7526 -14.7526 -14.7311 -14.7311 -2.0163 -2.0163 0.1899 0.1899 3.3516 3.3516 5.0041 5.0041 5.5008 5.5008 6.8011 6.8011 7.8849 7.8849 9.0236 9.0236 9.3776 9.3776 10.0958 10.0958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0241-0.7331 ( 3564 PWs) bands (ev): -33.8626 -33.8626 -33.8626 -33.8626 -15.1740 -15.1740 -15.1728 -15.1728 -14.8326 -14.8326 -14.8186 -14.8186 -14.7486 -14.7486 -14.7355 -14.7355 -0.9485 -0.9485 -0.9468 -0.9468 3.9222 3.9222 3.9291 3.9291 6.0498 6.0498 6.0523 6.0523 8.5518 8.5518 8.5681 8.5681 9.4284 9.4284 9.4370 9.4370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1928 0.0000 ( 3560 PWs) bands (ev): -33.8684 -33.8684 -33.8639 -33.8639 -15.1565 -15.1565 -15.1491 -15.1491 -14.8033 -14.8033 -14.7974 -14.7974 -14.7354 -14.7354 -14.7348 -14.7348 -2.9935 -2.9935 0.4320 0.4320 5.4985 5.4985 5.9042 5.9042 6.3118 6.3118 7.0915 7.0915 7.4360 7.4360 9.3157 9.3157 9.4779 9.4779 9.4998 9.4998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1928 0.2444 ( 3576 PWs) bands (ev): -33.8673 -33.8673 -33.8634 -33.8634 -15.1617 -15.1617 -15.1533 -15.1533 -14.8189 -14.8189 -14.7918 -14.7918 -14.7481 -14.7481 -14.7279 -14.7279 -2.7518 -2.7518 0.4958 0.4958 4.1749 4.1749 5.5971 5.5971 6.1077 6.1077 7.4593 7.4593 8.3308 8.3308 8.8851 8.8851 9.3050 9.3215 9.3235 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1928 0.4887 ( 3558 PWs) bands (ev): -33.8647 -33.8647 -33.8625 -33.8625 -15.1713 -15.1713 -15.1649 -15.1649 -14.8308 -14.8308 -14.8079 -14.8079 -14.7461 -14.7461 -14.7297 -14.7297 -2.0446 -2.0446 0.1761 0.1761 3.1384 3.1384 5.0381 5.0381 5.8953 5.8953 7.2146 7.2146 7.7990 7.7990 9.0611 9.0611 9.4805 9.4805 9.6350 9.6350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1928-0.7331 ( 3576 PWs) bands (ev): -33.8628 -33.8628 -33.8628 -33.8628 -15.1742 -15.1742 -15.1742 -15.1742 -14.8266 -14.8266 -14.8266 -14.8266 -14.7369 -14.7369 -14.7369 -14.7369 -0.9518 -0.9518 -0.9518 -0.9518 3.7455 3.7455 3.7455 3.7455 6.4141 6.4141 6.4141 6.4141 8.4803 8.4803 8.4803 8.4803 10.1456 10.1467 10.1479 10.1483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2337 0.2444 ( 3561 PWs) bands (ev): -33.8747 -33.8747 -33.8556 -33.8556 -15.1906 -15.1906 -15.1223 -15.1223 -14.8390 -14.8390 -14.7796 -14.7796 -14.7586 -14.7586 -14.7148 -14.7148 -2.8735 -2.8735 0.9889 0.9889 4.3855 4.3855 4.7864 4.7864 5.5822 5.5822 6.9458 6.9458 8.3128 8.3128 9.1079 9.1079 9.4099 9.4099 9.5894 9.5894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2337 0.4887 ( 3550 PWs) bands (ev): -33.8690 -33.8690 -33.8580 -33.8580 -15.1814 -15.1814 -15.1423 -15.1423 -14.8261 -14.8261 -14.7876 -14.7876 -14.7719 -14.7719 -14.7454 -14.7454 -2.1690 -2.1690 0.1906 0.1906 4.0772 4.0772 5.1541 5.1541 5.5190 5.5190 6.5604 6.5604 7.1964 7.1964 8.2519 8.2519 9.8667 9.8668 10.3355 10.3356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4675 0.2444 ( 3551 PWs) bands (ev): -33.8722 -33.8722 -33.8574 -33.8574 -15.1852 -15.1852 -15.1375 -15.1375 -14.8354 -14.8354 -14.7863 -14.7863 -14.7624 -14.7624 -14.7177 -14.7177 -2.6605 -2.6605 1.0286 1.0286 3.8272 3.8272 4.7817 4.7817 5.4818 5.4818 6.3719 6.3719 8.2446 8.2446 9.1057 9.1057 9.6633 9.6633 10.1466 10.1466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4675 0.4887 ( 3550 PWs) bands (ev): -33.8674 -33.8674 -33.8588 -33.8588 -15.1802 -15.1802 -15.1527 -15.1527 -14.8310 -14.8310 -14.7971 -14.7971 -14.7699 -14.7699 -14.7405 -14.7405 -2.0077 -2.0077 0.2146 0.2146 4.0423 4.0423 4.7448 4.7448 5.3597 5.3597 6.1179 6.1179 7.4487 7.4487 8.3957 8.3957 10.0596 10.0596 10.5600 10.5601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.1639 0.2444 ( 3561 PWs) bands (ev): -33.8747 -33.8747 -33.8556 -33.8556 -15.1906 -15.1906 -15.1223 -15.1223 -14.8390 -14.8390 -14.7796 -14.7796 -14.7586 -14.7586 -14.7148 -14.7148 -2.8735 -2.8735 0.9889 0.9889 4.3855 4.3855 4.7864 4.7864 5.5822 5.5822 6.9458 6.9458 8.3128 8.3128 9.1079 9.1079 9.4099 9.4100 9.5894 9.5894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.1639 0.4887 ( 3550 PWs) bands (ev): -33.8690 -33.8690 -33.8580 -33.8580 -15.1814 -15.1814 -15.1423 -15.1423 -14.8261 -14.8261 -14.7876 -14.7876 -14.7719 -14.7719 -14.7454 -14.7454 -2.1690 -2.1690 0.1906 0.1906 4.0772 4.0772 5.1541 5.1541 5.5190 5.5190 6.5604 6.5604 7.1964 7.1964 8.2519 8.2519 9.8668 9.8668 10.3355 10.3355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3976 0.2444 ( 3548 PWs) bands (ev): -33.8731 -33.8731 -33.8566 -33.8566 -15.1879 -15.1879 -15.1339 -15.1339 -14.8368 -14.8368 -14.7873 -14.7873 -14.7613 -14.7613 -14.7165 -14.7165 -2.6884 -2.6884 1.1035 1.1035 3.7239 3.7239 4.8165 4.8165 5.6896 5.6896 6.1295 6.1295 8.2484 8.2484 9.1169 9.1169 9.8362 9.8363 10.2198 10.3185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3976 0.4887 ( 3552 PWs) bands (ev): -33.8679 -33.8679 -33.8584 -33.8584 -15.1809 -15.1809 -15.1499 -15.1499 -14.8297 -14.8297 -14.7934 -14.7934 -14.7732 -14.7732 -14.7438 -14.7438 -2.0334 -2.0334 0.2154 0.2154 4.3450 4.3450 4.4671 4.4671 5.4721 5.4721 6.1287 6.1287 7.4310 7.4310 8.3536 8.3536 9.7544 9.7544 10.7005 10.7005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.6313 0.2444 ( 3554 PWs) bands (ev): -33.8708 -33.8708 -33.8585 -33.8585 -15.1815 -15.1815 -15.1464 -15.1464 -14.8326 -14.8326 -14.7946 -14.7946 -14.7586 -14.7586 -14.7208 -14.7208 -2.5468 -2.5468 1.0598 1.0598 3.5013 3.5013 4.7385 4.7385 5.6419 5.6419 6.1552 6.1552 8.1278 8.1278 9.0155 9.0155 9.5313 9.5313 10.0413 10.0413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.6313 0.4887 ( 3560 PWs) bands (ev): -33.8665 -33.8665 -33.8594 -33.8594 -15.1789 -15.1789 -15.1587 -15.1587 -14.8346 -14.8346 -14.8006 -14.8006 -14.7676 -14.7676 -14.7395 -14.7395 -1.9224 -1.9224 0.2271 0.2271 4.0846 4.0846 4.3859 4.3859 5.4050 5.4050 5.9943 5.9943 7.5760 7.5760 8.4239 8.4239 9.8859 9.8859 10.4062 10.4062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.5373 0.2444 ( 3554 PWs) bands (ev): -33.8702 -33.8702 -33.8594 -33.8594 -15.1783 -15.1783 -15.1462 -15.1462 -14.8308 -14.8308 -14.7912 -14.7912 -14.7577 -14.7577 -14.7220 -14.7220 -2.6036 -2.6036 0.9013 0.9013 3.9266 3.9266 4.5496 4.5496 5.7212 5.7212 6.5533 6.5533 8.1438 8.1438 8.9956 8.9956 9.4067 9.4067 10.0567 10.0571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.5373 0.4887 ( 3558 PWs) bands (ev): -33.8662 -33.8662 -33.8600 -33.8600 -15.1777 -15.1777 -15.1591 -15.1591 -14.8343 -14.8343 -14.8023 -14.8023 -14.7630 -14.7630 -14.7361 -14.7361 -1.9551 -1.9551 0.2141 0.2141 3.8306 3.8306 4.6207 4.6207 5.3654 5.3654 6.2079 6.2079 7.5837 7.5837 8.6473 8.6473 9.8826 9.8826 10.3956 10.3957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3036 0.2444 ( 3553 PWs) bands (ev): -33.8723 -33.8723 -33.8580 -33.8580 -15.1830 -15.1830 -15.1325 -15.1325 -14.8328 -14.8328 -14.7801 -14.7801 -14.7606 -14.7606 -14.7182 -14.7182 -2.7927 -2.7927 0.8055 0.8055 4.2748 4.2748 4.9333 4.9333 5.7687 5.7687 7.1244 7.1244 8.1112 8.1112 9.0117 9.0117 9.4282 9.4282 9.5877 9.5877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3036 0.4887 ( 3566 PWs) bands (ev): -33.8676 -33.8676 -33.8593 -33.8593 -15.1796 -15.1796 -15.1504 -15.1504 -14.8305 -14.8305 -14.7953 -14.7953 -14.7658 -14.7658 -14.7350 -14.7350 -2.0952 -2.0952 0.1934 0.1934 3.6346 3.6346 5.2611 5.2611 5.4467 5.4467 6.6529 6.6529 7.3970 7.3970 8.6192 8.6192 9.7984 9.7984 10.3687 10.3689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0318 0.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.0699 0.2444 ( 3556 PWs) bands (ev): -33.8744 -33.8744 -33.8563 -33.8563 -15.1885 -15.1885 -15.1214 -15.1214 -14.8369 -14.8369 -14.7758 -14.7758 -14.7585 -14.7585 -14.7154 -14.7154 -2.9218 -2.9218 0.8493 0.8493 4.3402 4.3402 5.4661 5.4661 5.5343 5.5343 7.7757 7.7757 7.8955 7.8955 8.6375 8.6375 8.9584 8.9584 9.8862 9.8862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.0699 0.4887 ( 3561 PWs) bands (ev): -33.8689 -33.8689 -33.8584 -33.8584 -15.1809 -15.1809 -15.1425 -15.1425 -14.8273 -14.8273 -14.7855 -14.7855 -14.7721 -14.7721 -14.7393 -14.7393 -2.1984 -2.1984 0.1813 0.1813 3.7377 3.7377 5.4274 5.4274 5.7911 5.7911 6.9272 6.9272 7.0796 7.0796 8.3662 8.3662 9.3441 9.3441 10.0748 10.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.3277 0.2444 ( 3551 PWs) bands (ev): -33.8722 -33.8722 -33.8574 -33.8574 -15.1852 -15.1852 -15.1375 -15.1375 -14.8354 -14.8354 -14.7863 -14.7863 -14.7624 -14.7624 -14.7177 -14.7177 -2.6605 -2.6605 1.0286 1.0286 3.8272 3.8272 4.7817 4.7817 5.4818 5.4818 6.3719 6.3719 8.2446 8.2446 9.1057 9.1057 9.6633 9.6634 10.1467 10.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.3277 0.4887 ( 3550 PWs) bands (ev): -33.8674 -33.8674 -33.8588 -33.8588 -15.1802 -15.1802 -15.1527 -15.1527 -14.8310 -14.8310 -14.7971 -14.7971 -14.7699 -14.7699 -14.7405 -14.7405 -2.0077 -2.0077 0.2146 0.2146 4.0423 4.0423 4.7448 4.7448 5.3597 5.3597 6.1179 6.1179 7.4487 7.4487 8.3957 8.3957 10.0596 10.0596 10.5600 10.5600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5615 0.2444 ( 3554 PWs) bands (ev): -33.8708 -33.8708 -33.8585 -33.8585 -15.1815 -15.1815 -15.1464 -15.1464 -14.8326 -14.8326 -14.7946 -14.7946 -14.7586 -14.7586 -14.7208 -14.7208 -2.5468 -2.5468 1.0598 1.0598 3.5013 3.5013 4.7385 4.7385 5.6419 5.6419 6.1552 6.1552 8.1278 8.1278 9.0155 9.0155 9.5313 9.5313 10.0415 10.0416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5615 0.4887 ( 3560 PWs) bands (ev): -33.8665 -33.8665 -33.8594 -33.8594 -15.1789 -15.1789 -15.1587 -15.1587 -14.8346 -14.8346 -14.8006 -14.8006 -14.7676 -14.7676 -14.7395 -14.7395 -1.9224 -1.9224 0.2271 0.2271 4.0846 4.0846 4.3859 4.3859 5.4050 5.4050 5.9943 5.9943 7.5760 7.5760 8.4239 8.4239 9.8859 9.8859 10.4062 10.4062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.7952 0.2444 ( 3556 PWs) bands (ev): -33.8688 -33.8688 -33.8608 -33.8608 -15.1730 -15.1730 -15.1524 -15.1524 -14.8270 -14.8270 -14.7968 -14.7968 -14.7521 -14.7521 -14.7258 -14.7258 -2.5746 -2.5746 0.8466 0.8466 3.9029 3.9029 4.4641 4.4641 6.0175 6.0175 6.5880 6.5880 7.9909 7.9909 8.8742 8.8742 9.5330 9.5332 9.7344 9.7344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.7952 0.4887 ( 3560 PWs) bands (ev): -33.8654 -33.8654 -33.8608 -33.8608 -15.1753 -15.1753 -15.1636 -15.1636 -14.8364 -14.8364 -14.8040 -14.8040 -14.7592 -14.7592 -14.7347 -14.7347 -1.9282 -1.9282 0.2144 0.2144 3.7659 3.7659 4.4729 4.4729 5.3829 5.3829 6.2751 6.2751 7.8422 7.8422 8.7537 8.7537 9.5470 9.5470 10.2666 10.2666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3735 0.2444 ( 3562 PWs) bands (ev): -33.8686 -33.8686 -33.8617 -33.8617 -15.1698 -15.1698 -15.1483 -15.1483 -14.8237 -14.8237 -14.7910 -14.7910 -14.7512 -14.7512 -14.7258 -14.7258 -2.7061 -2.7061 0.6268 0.6268 4.2545 4.2545 4.8719 4.8719 6.0661 6.0661 7.4263 7.4263 7.9103 7.9103 8.9573 8.9573 9.3116 9.3116 9.7346 9.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3735 0.4887 ( 3571 PWs) bands (ev): -33.8655 -33.8655 -33.8614 -33.8614 -15.1745 -15.1745 -15.1618 -15.1618 -14.8330 -14.8330 -14.8052 -14.8052 -14.7526 -14.7526 -14.7311 -14.7311 -2.0163 -2.0163 0.1899 0.1899 3.3516 3.3516 5.0041 5.0041 5.5008 5.5008 6.8011 6.8011 7.8849 7.8849 9.0236 9.0236 9.3776 9.3776 10.0958 10.0958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1397 0.2444 ( 3576 PWs) bands (ev): -33.8708 -33.8708 -33.8599 -33.8599 -15.1764 -15.1764 -15.1370 -15.1370 -14.8269 -14.8269 -14.7824 -14.7824 -14.7562 -14.7562 -14.7213 -14.7213 -2.8113 -2.8113 0.6143 0.6143 4.1938 4.1938 5.5739 5.5739 5.9895 5.9895 7.5758 7.5758 8.0797 8.0797 8.5344 8.5344 9.1704 9.1704 9.6734 9.6735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1397 0.4887 ( 3569 PWs) bands (ev): -33.8668 -33.8668 -33.8605 -33.8605 -15.1775 -15.1775 -15.1546 -15.1546 -14.8305 -14.8305 -14.8008 -14.8008 -14.7561 -14.7561 -14.7304 -14.7304 -2.0983 -2.0983 0.1815 0.1815 3.2997 3.2997 5.2027 5.2027 5.8596 5.8596 7.1052 7.1052 7.5896 7.5896 8.6027 8.6027 9.7502 9.7502 9.7979 9.7979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0940 0.2444 ( 3553 PWs) bands (ev): -33.8723 -33.8723 -33.8580 -33.8580 -15.1830 -15.1830 -15.1325 -15.1325 -14.8328 -14.8328 -14.7801 -14.7801 -14.7606 -14.7606 -14.7182 -14.7182 -2.7927 -2.7927 0.8055 0.8055 4.2748 4.2748 4.9333 4.9333 5.7687 5.7687 7.1244 7.1244 8.1112 8.1112 9.0117 9.0117 9.4282 9.4282 9.5877 9.5877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0940 0.4887 ( 3566 PWs) bands (ev): -33.8676 -33.8676 -33.8593 -33.8593 -15.1796 -15.1796 -15.1504 -15.1504 -14.8305 -14.8305 -14.7953 -14.7953 -14.7658 -14.7658 -14.7350 -14.7350 -2.0952 -2.0952 0.1934 0.1934 3.6346 3.6346 5.2611 5.2611 5.4467 5.4467 6.6529 6.6529 7.3970 7.3970 8.6192 8.6192 9.7983 9.7983 10.3687 10.3689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0318 0.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2579 0.2444 ( 3554 PWs) bands (ev): -33.8702 -33.8702 -33.8594 -33.8594 -15.1783 -15.1783 -15.1462 -15.1462 -14.8308 -14.8308 -14.7912 -14.7912 -14.7577 -14.7577 -14.7220 -14.7220 -2.6036 -2.6036 0.9013 0.9013 3.9266 3.9266 4.5496 4.5496 5.7212 5.7212 6.5533 6.5533 8.1438 8.1438 8.9956 8.9956 9.4067 9.4067 10.0565 10.0565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2579 0.4887 ( 3558 PWs) bands (ev): -33.8662 -33.8662 -33.8600 -33.8600 -15.1777 -15.1777 -15.1591 -15.1591 -14.8343 -14.8343 -14.8023 -14.8023 -14.7630 -14.7630 -14.7361 -14.7361 -1.9551 -1.9551 0.2141 0.2141 3.8306 3.8306 4.6207 4.6207 5.3654 5.3654 6.2079 6.2079 7.5837 7.5837 8.6473 8.6473 9.8826 9.8826 10.3956 10.3956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.0241 0.2444 ( 3562 PWs) bands (ev): -33.8686 -33.8686 -33.8617 -33.8617 -15.1698 -15.1698 -15.1483 -15.1483 -14.8237 -14.8237 -14.7910 -14.7910 -14.7512 -14.7512 -14.7258 -14.7258 -2.7061 -2.7061 0.6268 0.6268 4.2545 4.2545 4.8719 4.8719 6.0661 6.0661 7.4263 7.4263 7.9103 7.9103 8.9573 8.9573 9.3116 9.3116 9.7347 9.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.0241 0.4887 ( 3571 PWs) bands (ev): -33.8655 -33.8655 -33.8614 -33.8614 -15.1745 -15.1745 -15.1618 -15.1618 -14.8330 -14.8330 -14.8052 -14.8052 -14.7526 -14.7526 -14.7311 -14.7311 -2.0163 -2.0163 0.1899 0.1899 3.3516 3.3516 5.0041 5.0041 5.5008 5.5008 6.8011 6.8011 7.8849 7.8849 9.0236 9.0236 9.3776 9.3776 10.0959 10.0961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3505 ev ! total energy = -173.92567199 Ry Harris-Foulkes estimate = -173.92567200 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.56354408 Ry hartree contribution = 37.84134851 Ry xc contribution = -37.60240515 Ry ewald contribution = -112.60099078 Ry smearing contrib. (-TS) = -0.00008050 Ry convergence has been achieved in 12 iterations Writing output data file CaGe.save init_run : 8.83s CPU 26.66s WALL ( 1 calls) electrons : 266.63s CPU 271.62s WALL ( 1 calls) Called by init_run: wfcinit : 5.79s CPU 6.92s WALL ( 1 calls) potinit : 0.89s CPU 2.49s WALL ( 1 calls) Called by electrons: c_bands : 236.62s CPU 238.54s WALL ( 13 calls) sum_band : 27.45s CPU 28.48s WALL ( 13 calls) v_of_rho : 0.31s CPU 1.10s WALL ( 13 calls) v_h : 0.01s CPU 0.03s WALL ( 13 calls) v_xc : 0.29s CPU 0.61s WALL ( 13 calls) newd : 2.02s CPU 2.39s WALL ( 13 calls) mix_rho : 0.29s CPU 1.47s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.58s WALL ( 3024 calls) cegterg : 227.55s CPU 229.04s WALL ( 1456 calls) Called by sum_band: sum_band:bec : 2.03s CPU 2.66s WALL ( 1456 calls) addusdens : 0.59s CPU 0.60s WALL ( 13 calls) Called by *egterg: h_psi : 130.03s CPU 133.90s WALL ( 7794 calls) s_psi : 10.05s CPU 10.41s WALL ( 7794 calls) g_psi : 0.22s CPU 0.35s WALL ( 6226 calls) cdiaghg : 57.62s CPU 56.84s WALL ( 7570 calls) cegterg:over : 13.79s CPU 12.11s WALL ( 6226 calls) cegterg:upda : 1.90s CPU 3.63s WALL ( 6226 calls) cegterg:last : 0.91s CPU 1.42s WALL ( 1505 calls) Called by h_psi: h_psi:vloc : 110.01s CPU 113.20s WALL ( 7794 calls) h_psi:vnl : 19.89s CPU 20.38s WALL ( 7794 calls) add_vuspsi : 5.70s CPU 8.09s WALL ( 7794 calls) General routines calbec : 18.48s CPU 15.73s WALL ( 9250 calls) fft : 1.23s CPU 2.89s WALL ( 397 calls) ffts : 0.10s CPU 0.25s WALL ( 104 calls) fftw : 123.00s CPU 125.40s WALL ( 691640 calls) interpolate : 0.31s CPU 0.52s WALL ( 104 calls) Parallel routines fft_scatter : 72.54s CPU 73.67s WALL ( 692141 calls) PWSCF : 4m48.48s CPU 5m49.11s WALL This run was terminated on: 5:48: 3 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=