Program PWSCF v.5.1.1 starts on 11Oct2015 at 16:34:24 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file K.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 36 22 6 1174 568 89 Max 37 23 7 1180 582 94 Sum 1775 1103 327 56585 27557 4405 bravais-lattice index = 14 lattice parameter (alat) = 8.3344 a.u. unit-cell volume = 574.8152 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 8.334448 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.070435 celldm(5)= 0.070435 celldm(6)= 0.070435 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.070435 0.997516 0.000000 ) a(3) = ( 0.070435 0.065637 0.995355 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.070611 -0.066108 ) b(2) = ( 0.000000 1.002490 -0.066108 ) b(3) = ( 0.000000 0.000000 1.004667 ) PseudoPot. # 1 for O read from file: /home/autes/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 PseudoPot. # 2 for Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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. # 3 for K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Br 7.00 79.90400 Br( 1.00) K 9.00 39.09830 K( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 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 0.1674445), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3348891), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5023336), wk = 0.0046296 k( 5) = ( 0.0000000 0.1670816 -0.0110180), wk = 0.0092593 k( 6) = ( 0.0000000 0.1670816 0.1564266), wk = 0.0092593 k( 7) = ( 0.0000000 0.1670816 0.3238711), wk = 0.0092593 k( 8) = ( 0.0000000 0.1670816 -0.5133516), wk = 0.0092593 k( 9) = ( 0.0000000 0.1670816 -0.3459070), wk = 0.0092593 k( 10) = ( 0.0000000 0.1670816 -0.1784625), wk = 0.0092593 k( 11) = ( 0.0000000 0.3341633 -0.0220360), wk = 0.0092593 k( 12) = ( 0.0000000 0.3341633 0.1454086), wk = 0.0092593 k( 13) = ( 0.0000000 0.3341633 0.3128531), wk = 0.0092593 k( 14) = ( 0.0000000 0.3341633 -0.5243695), wk = 0.0092593 k( 15) = ( 0.0000000 0.3341633 -0.3569250), wk = 0.0092593 k( 16) = ( 0.0000000 0.3341633 -0.1894805), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5012449 0.0330539), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5012449 0.2004985), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5012449 0.3679430), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5012449 -0.4692797), wk = 0.0046296 k( 21) = ( 0.1666667 -0.0117685 -0.0110180), wk = 0.0092593 k( 22) = ( 0.1666667 -0.0117685 0.1564266), wk = 0.0092593 k( 23) = ( 0.1666667 -0.0117685 0.3238711), wk = 0.0092593 k( 24) = ( 0.1666667 -0.0117685 -0.5133516), wk = 0.0092593 k( 25) = ( 0.1666667 -0.0117685 -0.3459070), wk = 0.0092593 k( 26) = ( 0.1666667 -0.0117685 -0.1784625), wk = 0.0092593 k( 27) = ( 0.1666667 0.1553132 -0.0220360), wk = 0.0092593 k( 28) = ( 0.1666667 0.1553132 0.1454086), wk = 0.0092593 k( 29) = ( 0.1666667 0.1553132 0.3128531), wk = 0.0092593 k( 30) = ( 0.1666667 0.1553132 -0.5243695), wk = 0.0092593 k( 31) = ( 0.1666667 0.1553132 -0.3569250), wk = 0.0092593 k( 32) = ( 0.1666667 0.1553132 -0.1894805), wk = 0.0092593 k( 33) = ( 0.1666667 0.3223948 -0.0330539), wk = 0.0092593 k( 34) = ( 0.1666667 0.3223948 0.1343906), wk = 0.0092593 k( 35) = ( 0.1666667 0.3223948 0.3018351), wk = 0.0092593 k( 36) = ( 0.1666667 0.3223948 -0.5353875), wk = 0.0092593 k( 37) = ( 0.1666667 0.3223948 -0.3679430), wk = 0.0092593 k( 38) = ( 0.1666667 0.3223948 -0.2004985), wk = 0.0092593 k( 39) = ( 0.1666667 -0.5130134 0.0220360), wk = 0.0092593 k( 40) = ( 0.1666667 -0.5130134 0.1894805), wk = 0.0092593 k( 41) = ( 0.1666667 -0.5130134 0.3569250), wk = 0.0092593 k( 42) = ( 0.1666667 -0.5130134 -0.4802976), wk = 0.0092593 k( 43) = ( 0.1666667 -0.5130134 -0.3128531), wk = 0.0092593 k( 44) = ( 0.1666667 -0.5130134 -0.1454086), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3459318 0.0110180), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3459318 0.1784625), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3459318 0.3459070), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3459318 -0.4913156), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3459318 -0.3238711), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3459318 -0.1564266), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1788501 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1788501 0.1674445), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1788501 0.3348891), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1788501 -0.5023336), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1788501 -0.3348891), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1788501 -0.1674445), wk = 0.0092593 k( 57) = ( 0.3333333 -0.0235370 -0.0220360), wk = 0.0092593 k( 58) = ( 0.3333333 -0.0235370 0.1454086), wk = 0.0092593 k( 59) = ( 0.3333333 -0.0235370 0.3128531), wk = 0.0092593 k( 60) = ( 0.3333333 -0.0235370 -0.5243695), wk = 0.0092593 k( 61) = ( 0.3333333 -0.0235370 -0.3569250), wk = 0.0092593 k( 62) = ( 0.3333333 -0.0235370 -0.1894805), wk = 0.0092593 k( 63) = ( 0.3333333 0.1435447 -0.0330539), wk = 0.0092593 k( 64) = ( 0.3333333 0.1435447 0.1343906), wk = 0.0092593 k( 65) = ( 0.3333333 0.1435447 0.3018351), wk = 0.0092593 k( 66) = ( 0.3333333 0.1435447 -0.5353875), wk = 0.0092593 k( 67) = ( 0.3333333 0.1435447 -0.3679430), wk = 0.0092593 k( 68) = ( 0.3333333 0.1435447 -0.2004985), wk = 0.0092593 k( 69) = ( 0.3333333 0.3106263 -0.0440719), wk = 0.0092593 k( 70) = ( 0.3333333 0.3106263 0.1233726), wk = 0.0092593 k( 71) = ( 0.3333333 0.3106263 0.2908171), wk = 0.0092593 k( 72) = ( 0.3333333 0.3106263 -0.5464055), wk = 0.0092593 k( 73) = ( 0.3333333 0.3106263 -0.3789610), wk = 0.0092593 k( 74) = ( 0.3333333 0.3106263 -0.2115164), wk = 0.0092593 k( 75) = ( 0.3333333 -0.5247819 0.0110180), wk = 0.0092593 k( 76) = ( 0.3333333 -0.5247819 0.1784625), wk = 0.0092593 k( 77) = ( 0.3333333 -0.5247819 0.3459070), wk = 0.0092593 k( 78) = ( 0.3333333 -0.5247819 -0.4913156), wk = 0.0092593 k( 79) = ( 0.3333333 -0.5247819 -0.3238711), wk = 0.0092593 k( 80) = ( 0.3333333 -0.5247819 -0.1564266), wk = 0.0092593 k( 81) = ( 0.3333333 -0.3577002 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.3577002 0.1674445), wk = 0.0092593 k( 83) = ( 0.3333333 -0.3577002 0.3348891), wk = 0.0092593 k( 84) = ( 0.3333333 -0.3577002 -0.5023336), wk = 0.0092593 k( 85) = ( 0.3333333 -0.3577002 -0.3348891), wk = 0.0092593 k( 86) = ( 0.3333333 -0.3577002 -0.1674445), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1906186 -0.0110180), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1906186 0.1564266), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1906186 0.3238711), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1906186 -0.5133516), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1906186 -0.3459070), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1906186 -0.1784625), wk = 0.0092593 k( 93) = ( -0.5000000 0.0353054 0.0330539), wk = 0.0046296 k( 94) = ( -0.5000000 0.0353054 0.2004985), wk = 0.0092593 k( 95) = ( -0.5000000 0.0353054 0.3679430), wk = 0.0092593 k( 96) = ( -0.5000000 0.0353054 -0.4692797), wk = 0.0046296 k( 97) = ( -0.5000000 0.2023871 0.0220360), wk = 0.0092593 k( 98) = ( -0.5000000 0.2023871 0.1894805), wk = 0.0092593 k( 99) = ( -0.5000000 0.2023871 0.3569250), wk = 0.0092593 k( 100) = ( -0.5000000 0.2023871 -0.4802976), wk = 0.0092593 k( 101) = ( -0.5000000 0.2023871 -0.3128531), wk = 0.0092593 k( 102) = ( -0.5000000 0.2023871 -0.1454086), wk = 0.0092593 k( 103) = ( -0.5000000 0.3694687 0.0110180), wk = 0.0092593 k( 104) = ( -0.5000000 0.3694687 0.1784625), wk = 0.0092593 k( 105) = ( -0.5000000 0.3694687 0.3459070), wk = 0.0092593 k( 106) = ( -0.5000000 0.3694687 -0.4913156), wk = 0.0092593 k( 107) = ( -0.5000000 0.3694687 -0.3238711), wk = 0.0092593 k( 108) = ( -0.5000000 0.3694687 -0.1564266), wk = 0.0092593 k( 109) = ( -0.5000000 -0.4659395 0.0661079), wk = 0.0046296 k( 110) = ( -0.5000000 -0.4659395 0.2335524), wk = 0.0092593 k( 111) = ( -0.5000000 -0.4659395 0.4009969), wk = 0.0092593 k( 112) = ( -0.5000000 -0.4659395 -0.4362257), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0092593 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 0.1666667 -0.3333333), wk = 0.0092593 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0092593 k( 23) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0092593 k( 24) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0092593 k( 26) = ( 0.1666667 0.0000000 -0.1666667), wk = 0.0092593 k( 27) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 k( 28) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 29) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 30) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 31) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0092593 k( 32) = ( 0.1666667 0.1666667 -0.1666667), 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 0.3333333 -0.3333333), wk = 0.0092593 k( 38) = ( 0.1666667 0.3333333 -0.1666667), wk = 0.0092593 k( 39) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 k( 40) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 41) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 k( 42) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 43) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 44) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 k( 57) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0092593 k( 59) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593 k( 60) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0092593 k( 62) = ( 0.3333333 0.0000000 -0.1666667), wk = 0.0092593 k( 63) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 64) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 65) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 66) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 67) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593 k( 68) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0092593 k( 69) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 70) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 71) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 72) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 73) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 74) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0092593 k( 75) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593 k( 76) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 k( 77) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 k( 78) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 79) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 k( 80) = ( 0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 k( 81) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 83) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 84) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 85) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 k( 86) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 k( 93) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0046296 k( 94) = ( -0.5000000 -0.0000000 0.1666667), wk = 0.0092593 k( 95) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0092593 k( 96) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0046296 k( 97) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0092593 k( 98) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 99) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 k( 100) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 101) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 102) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 k( 103) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0092593 k( 104) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 k( 105) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 106) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 107) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593 k( 108) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0092593 k( 109) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 110) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 111) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 112) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 56585 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 27557 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 164, 42) NL pseudopotentials 0.11 Mb ( 82, 90) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 1174) G-vector shells 0.01 Mb ( 1011) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 164, 168) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 0.12 Mb ( 90, 2, 42) Arrays for rho mixing 0.28 Mb ( 2304, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 33.98114, renormalised to 34.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 83.5 secs per-process dynamical memory: 47.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 103.9 secs total energy = -185.21981091 Ry Harris-Foulkes estimate = -185.96092778 Ry estimated scf accuracy < 1.69834030 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.00E-03, avg # of iterations = 3.0 total cpu time spent up to now is 119.8 secs total energy = -185.56278808 Ry Harris-Foulkes estimate = -185.57136375 Ry estimated scf accuracy < 0.04402157 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 4.5 total cpu time spent up to now is 143.6 secs total energy = -185.58554331 Ry Harris-Foulkes estimate = -185.59164408 Ry estimated scf accuracy < 0.02106658 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.20E-05, avg # of iterations = 2.3 total cpu time spent up to now is 157.2 secs total energy = -185.58744450 Ry Harris-Foulkes estimate = -185.58869681 Ry estimated scf accuracy < 0.00438532 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 3.0 total cpu time spent up to now is 175.2 secs total energy = -185.58807319 Ry Harris-Foulkes estimate = -185.58872196 Ry estimated scf accuracy < 0.00170558 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.02E-06, avg # of iterations = 1.5 total cpu time spent up to now is 187.0 secs total energy = -185.58808492 Ry Harris-Foulkes estimate = -185.58821799 Ry estimated scf accuracy < 0.00034618 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 3.5 total cpu time spent up to now is 207.2 secs total energy = -185.58826334 Ry Harris-Foulkes estimate = -185.58826741 Ry estimated scf accuracy < 0.00001890 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.56E-08, avg # of iterations = 3.0 total cpu time spent up to now is 223.3 secs total energy = -185.58826706 Ry Harris-Foulkes estimate = -185.58826743 Ry estimated scf accuracy < 0.00001135 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-08, avg # of iterations = 1.1 total cpu time spent up to now is 234.5 secs total energy = -185.58826709 Ry Harris-Foulkes estimate = -185.58826780 Ry estimated scf accuracy < 0.00000271 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.98E-09, avg # of iterations = 3.0 total cpu time spent up to now is 251.4 secs total energy = -185.58826810 Ry Harris-Foulkes estimate = -185.58826809 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 269.4 secs total energy = -185.58826812 Ry Harris-Foulkes estimate = -185.58826813 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 3.0 total cpu time spent up to now is 287.8 secs total energy = -185.58826813 Ry Harris-Foulkes estimate = -185.58826814 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 1.0 total cpu time spent up to now is 298.9 secs total energy = -185.58826813 Ry Harris-Foulkes estimate = -185.58826813 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.25E-11, avg # of iterations = 2.8 total cpu time spent up to now is 314.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3455 PWs) bands (ev): -24.3455 -24.3455 -19.1777 -19.1777 -14.6349 -14.6349 -14.5841 -14.5841 -8.0120 -8.0120 -7.7806 -7.7806 -7.7288 -7.7288 -7.5143 -7.5143 -3.2796 -3.2796 -3.0572 -3.0572 -2.9778 -2.9778 1.5418 1.5418 1.5440 1.5440 2.0736 2.0736 2.0903 2.0903 2.3806 2.3806 2.6520 2.6520 8.8408 8.8408 9.9880 9.9880 10.2423 10.2423 10.2554 10.2554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1674 ( 3442 PWs) bands (ev): -24.3441 -24.3441 -19.1610 -19.1606 -14.6629 -14.6598 -14.5957 -14.5951 -8.0595 -8.0016 -7.8764 -7.7847 -7.7303 -7.7290 -7.5628 -7.5276 -3.3949 -3.2287 -3.1195 -3.0704 -2.6587 -2.5272 1.4684 1.4735 1.4804 1.4816 1.9336 1.9449 2.0664 2.0681 2.4928 2.5125 2.6203 2.6225 9.0045 9.0708 9.7023 9.7952 10.1059 10.1325 10.3314 10.3550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3349 ( 3436 PWs) bands (ev): -24.3412 -24.3412 -19.1265 -19.1261 -14.7359 -14.7330 -14.5985 -14.5981 -8.1454 -8.1081 -7.9223 -7.8665 -7.7320 -7.7306 -7.5693 -7.5494 -3.3631 -3.2754 -3.0604 -3.0418 -2.0607 -1.9752 1.2780 1.2848 1.3603 1.3613 1.9004 1.9053 2.0365 2.0377 2.5522 2.5540 2.5947 2.6111 8.6994 8.7794 9.6359 9.7316 10.0659 10.0812 10.6840 10.7113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5023 ( 3458 PWs) bands (ev): -24.3398 -24.3398 -19.1087 -19.1087 -14.7736 -14.7736 -14.5975 -14.5975 -8.1919 -8.1919 -7.9084 -7.9084 -7.7316 -7.7316 -7.5580 -7.5580 -3.3052 -3.3052 -3.0294 -3.0294 -1.7582 -1.7582 1.1886 1.1886 1.3038 1.3038 1.9316 1.9316 2.0224 2.0224 2.5165 2.5165 2.6441 2.6441 8.3072 8.3072 9.8223 9.8223 10.0735 10.0735 11.0802 11.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1671-0.0110 ( 3442 PWs) bands (ev): -24.3441 -24.3441 -19.1610 -19.1606 -14.6629 -14.6598 -14.5957 -14.5951 -8.0595 -8.0016 -7.8764 -7.7847 -7.7303 -7.7290 -7.5628 -7.5276 -3.3949 -3.2287 -3.1195 -3.0704 -2.6587 -2.5272 1.4684 1.4735 1.4804 1.4816 1.9336 1.9449 2.0664 2.0681 2.4928 2.5125 2.6203 2.6225 9.0045 9.0708 9.7023 9.7952 10.1059 10.1325 10.3314 10.3550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1671 0.1564 ( 3442 PWs) bands (ev): -24.3429 -24.3429 -19.1437 -19.1433 -14.6761 -14.6744 -14.6152 -14.6143 -8.0823 -8.0371 -7.9073 -7.8383 -7.7336 -7.7314 -7.6136 -7.5844 -3.3579 -3.2019 -2.9026 -2.8370 -2.6112 -2.5072 1.3806 1.3830 1.4290 1.4305 1.9152 1.9257 2.1430 2.1452 2.5093 2.5284 2.6576 2.6598 8.9970 9.0685 9.5100 9.5379 9.8757 9.9244 10.3974 10.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1671 0.3239 ( 3429 PWs) bands (ev): -24.3403 -24.3403 -19.1082 -19.1078 -14.7414 -14.7354 -14.6296 -14.6233 -8.1882 -8.1489 -7.9568 -7.8877 -7.7350 -7.7323 -7.6405 -7.6101 -3.3380 -3.2103 -2.8260 -2.7077 -2.1178 -2.0479 1.1912 1.1970 1.3367 1.3421 1.8946 1.9022 2.1319 2.1356 2.6204 2.6339 2.6389 2.6477 8.5602 8.6316 9.2956 9.3919 9.8347 9.9004 10.8061 10.8252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1671-0.5134 ( 3437 PWs) bands (ev): -24.3388 -24.3388 -19.0901 -19.0896 -14.7838 -14.7751 -14.6316 -14.6224 -8.2482 -8.2146 -7.9671 -7.8945 -7.7395 -7.7330 -7.6341 -7.5985 -3.3363 -3.2170 -2.8280 -2.6970 -1.7937 -1.7461 1.0189 1.0259 1.3011 1.3071 1.9483 1.9561 2.0468 2.0538 2.5726 2.5766 2.7375 2.7533 8.1889 8.1968 9.4226 9.4965 9.9054 9.9600 11.2428 11.2463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1671-0.3459 ( 3435 PWs) bands (ev): -24.3400 -24.3400 -19.1083 -19.1076 -14.7522 -14.7403 -14.6319 -14.6203 -8.1767 -8.1407 -7.9554 -7.8883 -7.7448 -7.7346 -7.6098 -7.5750 -3.3888 -3.2498 -2.8930 -2.7615 -1.9757 -1.8446 1.0120 1.0203 1.3542 1.3594 1.8751 1.8831 2.0534 2.0559 2.5482 2.5535 2.7292 2.7512 8.6419 8.7214 9.5156 9.5940 9.8856 9.9650 10.9038 10.9256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1671-0.1785 ( 3453 PWs) bands (ev): -24.3426 -24.3426 -19.1438 -19.1431 -14.6881 -14.6767 -14.6204 -14.6100 -8.0824 -8.0317 -7.9059 -7.8343 -7.7417 -7.7332 -7.5726 -7.5429 -3.4537 -3.2734 -3.0310 -2.9159 -2.4130 -2.2455 1.2600 1.2687 1.4580 1.4618 1.8210 1.8298 2.0725 2.0765 2.5733 2.5775 2.6199 2.6425 9.1283 9.2894 9.5761 9.7778 9.8809 9.9828 10.4597 10.5106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3342-0.0220 ( 3436 PWs) bands (ev): -24.3412 -24.3412 -19.1265 -19.1261 -14.7359 -14.7330 -14.5985 -14.5981 -8.1454 -8.1081 -7.9223 -7.8665 -7.7320 -7.7306 -7.5693 -7.5494 -3.3631 -3.2754 -3.0604 -3.0418 -2.0607 -1.9752 1.2780 1.2848 1.3603 1.3613 1.9004 1.9053 2.0365 2.0377 2.5522 2.5540 2.5947 2.6111 8.6994 8.7794 9.6359 9.7316 10.0659 10.0812 10.6840 10.7113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3342 0.1454 ( 3429 PWs) bands (ev): -24.3403 -24.3403 -19.1082 -19.1078 -14.7414 -14.7354 -14.6296 -14.6233 -8.1882 -8.1489 -7.9568 -7.8877 -7.7350 -7.7323 -7.6405 -7.6101 -3.3380 -3.2103 -2.8260 -2.7077 -2.1178 -2.0479 1.1912 1.1970 1.3367 1.3421 1.8946 1.9022 2.1319 2.1356 2.6204 2.6339 2.6389 2.6477 8.5602 8.6316 9.2956 9.3919 9.8347 9.9004 10.8061 10.8252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3342 0.3129 ( 3432 PWs) bands (ev): -24.3380 -24.3380 -19.0707 -19.0703 -14.7690 -14.7681 -14.6702 -14.6685 -8.2804 -8.2736 -7.9654 -7.9557 -7.7409 -7.7398 -7.6837 -7.6756 -3.2870 -3.2055 -2.3051 -2.2592 -2.0730 -2.0232 1.0480 1.0482 1.2091 1.2110 1.9003 1.9058 2.2119 2.2133 2.7380 2.7393 2.7510 2.7680 8.3072 8.3416 8.5600 8.5908 9.8230 9.8647 11.2273 11.2335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3342-0.5244 ( 3423 PWs) bands (ev): -24.3367 -24.3367 -19.0514 -19.0510 -14.8048 -14.7937 -14.6850 -14.6736 -8.3453 -8.3194 -8.0033 -7.9344 -7.7568 -7.7360 -7.7023 -7.6709 -3.2659 -3.2040 -2.2971 -2.1818 -1.8585 -1.7520 0.8875 0.8938 1.1735 1.1799 1.9727 1.9773 2.1505 2.1579 2.7057 2.7090 2.8963 2.9138 7.9447 7.9612 8.4786 8.5181 9.8764 9.9002 11.6023 11.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3342-0.3569 ( 3429 PWs) bands (ev): -24.3377 -24.3377 -19.0707 -19.0700 -14.7882 -14.7700 -14.6751 -14.6569 -8.2860 -8.2402 -8.0114 -7.9030 -7.7616 -7.7335 -7.6827 -7.6301 -3.3152 -3.2246 -2.5034 -2.3579 -1.8743 -1.7053 0.8217 0.8292 1.2470 1.2535 1.9582 1.9642 2.0662 2.0704 2.6072 2.6133 2.8860 2.9091 8.3273 8.4113 8.7810 8.7914 9.9045 9.9396 11.3609 11.3619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3342-0.1895 ( 3435 PWs) bands (ev): -24.3400 -24.3400 -19.1083 -19.1076 -14.7522 -14.7403 -14.6319 -14.6203 -8.1767 -8.1407 -7.9554 -7.8883 -7.7448 -7.7346 -7.6098 -7.5750 -3.3888 -3.2498 -2.8930 -2.7615 -1.9757 -1.8446 1.0120 1.0203 1.3542 1.3594 1.8751 1.8831 2.0534 2.0559 2.5482 2.5535 2.7292 2.7512 8.6419 8.7214 9.5156 9.5940 9.8856 9.9650 10.9038 10.9256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5012 0.0331 ( 3458 PWs) bands (ev): -24.3398 -24.3398 -19.1087 -19.1087 -14.7736 -14.7736 -14.5975 -14.5975 -8.1919 -8.1919 -7.9084 -7.9084 -7.7316 -7.7316 -7.5580 -7.5580 -3.3052 -3.3052 -3.0294 -3.0294 -1.7582 -1.7582 1.1886 1.1886 1.3038 1.3038 1.9316 1.9316 2.0224 2.0224 2.5165 2.5165 2.6441 2.6441 8.3072 8.3072 9.8223 9.8223 10.0735 10.0735 11.0802 11.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5012 0.2005 ( 3437 PWs) bands (ev): -24.3388 -24.3388 -19.0901 -19.0896 -14.7838 -14.7751 -14.6316 -14.6224 -8.2482 -8.2146 -7.9671 -7.8945 -7.7395 -7.7330 -7.6341 -7.5985 -3.3363 -3.2170 -2.8280 -2.6970 -1.7937 -1.7461 1.0189 1.0259 1.3011 1.3071 1.9483 1.9561 2.0468 2.0538 2.5726 2.5766 2.7375 2.7533 8.1889 8.1968 9.4226 9.4965 9.9054 9.9600 11.2428 11.2463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5012 0.3679 ( 3423 PWs) bands (ev): -24.3367 -24.3367 -19.0514 -19.0510 -14.8048 -14.7937 -14.6850 -14.6736 -8.3453 -8.3194 -8.0033 -7.9344 -7.7568 -7.7360 -7.7023 -7.6709 -3.2659 -3.2040 -2.2971 -2.1818 -1.8585 -1.7520 0.8875 0.8938 1.1735 1.1799 1.9727 1.9773 2.1505 2.1579 2.7057 2.7090 2.8963 2.9138 7.9447 7.9612 8.4786 8.5181 9.8764 9.9002 11.6023 11.6066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5012-0.4693 ( 3436 PWs) bands (ev): -24.3357 -24.3357 -19.0314 -19.0314 -14.8159 -14.8159 -14.6993 -14.6993 -8.3885 -8.3885 -7.9860 -7.9860 -7.7509 -7.7509 -7.7069 -7.7069 -3.2103 -3.2103 -1.9895 -1.9895 -1.8382 -1.8382 0.8833 0.8833 1.0954 1.0954 1.9909 1.9909 2.2172 2.2172 2.8231 2.8231 2.9366 2.9366 7.7531 7.7531 8.0657 8.0657 9.8746 9.8746 11.8373 11.8375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0118-0.0110 ( 3442 PWs) bands (ev): -24.3441 -24.3441 -19.1610 -19.1606 -14.6629 -14.6598 -14.5957 -14.5951 -8.0595 -8.0016 -7.8764 -7.7847 -7.7303 -7.7290 -7.5628 -7.5276 -3.3949 -3.2287 -3.1195 -3.0704 -2.6587 -2.5272 1.4684 1.4735 1.4804 1.4816 1.9336 1.9449 2.0664 2.0681 2.4928 2.5125 2.6203 2.6225 9.0045 9.0708 9.7023 9.7952 10.1059 10.1325 10.3314 10.3550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0118 0.1564 ( 3442 PWs) bands (ev): -24.3429 -24.3429 -19.1437 -19.1433 -14.6761 -14.6744 -14.6152 -14.6143 -8.0823 -8.0371 -7.9073 -7.8383 -7.7336 -7.7314 -7.6136 -7.5844 -3.3579 -3.2019 -2.9026 -2.8370 -2.6112 -2.5072 1.3806 1.3830 1.4290 1.4305 1.9152 1.9257 2.1430 2.1452 2.5093 2.5284 2.6576 2.6598 8.9970 9.0685 9.5100 9.5379 9.8757 9.9244 10.3974 10.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0118 0.3239 ( 3429 PWs) bands (ev): -24.3403 -24.3403 -19.1082 -19.1078 -14.7414 -14.7354 -14.6296 -14.6233 -8.1882 -8.1489 -7.9568 -7.8877 -7.7350 -7.7323 -7.6405 -7.6101 -3.3380 -3.2103 -2.8260 -2.7077 -2.1178 -2.0479 1.1912 1.1970 1.3367 1.3421 1.8946 1.9022 2.1319 2.1356 2.6204 2.6339 2.6389 2.6477 8.5602 8.6316 9.2956 9.3919 9.8347 9.9004 10.8061 10.8252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0118-0.5134 ( 3437 PWs) bands (ev): -24.3388 -24.3388 -19.0901 -19.0896 -14.7838 -14.7751 -14.6316 -14.6224 -8.2482 -8.2146 -7.9671 -7.8945 -7.7395 -7.7330 -7.6341 -7.5985 -3.3363 -3.2170 -2.8280 -2.6970 -1.7937 -1.7461 1.0189 1.0259 1.3011 1.3071 1.9483 1.9561 2.0468 2.0538 2.5726 2.5766 2.7375 2.7533 8.1889 8.1968 9.4226 9.4965 9.9054 9.9600 11.2428 11.2463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0118-0.3459 ( 3435 PWs) bands (ev): -24.3400 -24.3400 -19.1083 -19.1076 -14.7522 -14.7403 -14.6319 -14.6203 -8.1767 -8.1407 -7.9554 -7.8883 -7.7448 -7.7346 -7.6098 -7.5750 -3.3888 -3.2498 -2.8930 -2.7615 -1.9757 -1.8446 1.0120 1.0203 1.3542 1.3594 1.8751 1.8831 2.0534 2.0559 2.5482 2.5535 2.7292 2.7512 8.6419 8.7214 9.5156 9.5940 9.8856 9.9650 10.9038 10.9256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0118-0.1785 ( 3453 PWs) bands (ev): -24.3426 -24.3426 -19.1438 -19.1431 -14.6881 -14.6767 -14.6204 -14.6100 -8.0824 -8.0317 -7.9059 -7.8343 -7.7417 -7.7332 -7.5726 -7.5429 -3.4537 -3.2734 -3.0310 -2.9159 -2.4130 -2.2455 1.2600 1.2687 1.4580 1.4618 1.8210 1.8298 2.0725 2.0765 2.5733 2.5775 2.6199 2.6425 9.1283 9.2894 9.5761 9.7778 9.8809 9.9828 10.4597 10.5106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1553-0.0220 ( 3442 PWs) bands (ev): -24.3429 -24.3429 -19.1437 -19.1433 -14.6761 -14.6744 -14.6152 -14.6143 -8.0823 -8.0371 -7.9073 -7.8383 -7.7336 -7.7314 -7.6136 -7.5844 -3.3579 -3.2019 -2.9026 -2.8370 -2.6112 -2.5072 1.3806 1.3830 1.4290 1.4305 1.9152 1.9257 2.1430 2.1452 2.5093 2.5284 2.6576 2.6598 8.9970 9.0685 9.5100 9.5379 9.8757 9.9244 10.3974 10.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1553 0.1454 ( 3431 PWs) bands (ev): -24.3419 -24.3419 -19.1266 -19.1266 -14.6832 -14.6832 -14.6319 -14.6319 -8.1262 -8.1262 -7.9233 -7.9233 -7.7435 -7.7435 -7.6316 -7.6316 -2.9882 -2.9882 -2.7782 -2.7776 -2.6641 -2.6641 1.3329 1.3329 1.3364 1.3376 2.1511 2.1511 2.1660 2.1672 2.4510 2.4510 2.7357 2.7357 8.9157 8.9157 9.3360 9.3360 9.4990 9.5042 10.4913 10.4913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1553 0.3129 ( 3430 PWs) bands (ev): -24.3394 -24.3394 -19.0911 -19.0911 -14.7403 -14.7401 -14.6448 -14.6448 -8.2850 -8.2662 -7.9699 -7.9334 -7.7437 -7.7418 -7.6659 -7.6470 -2.9528 -2.9278 -2.7567 -2.7546 -2.1766 -2.1500 1.1894 1.1902 1.2418 1.2443 2.1339 2.1378 2.1642 2.1652 2.5907 2.5948 2.7371 2.7378 8.4086 8.4728 9.0931 9.1805 9.3320 9.3442 10.9302 10.9362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1553-0.5244 ( 3439 PWs) bands (ev): -24.3379 -24.3379 -19.0726 -19.0722 -14.7852 -14.7825 -14.6460 -14.6456 -8.3419 -8.3285 -7.9680 -7.9333 -7.7400 -7.7375 -7.6638 -7.6450 -3.0074 -2.9483 -2.7647 -2.7533 -1.8307 -1.7735 1.0975 1.0976 1.1259 1.1278 2.0051 2.0062 2.1611 2.1638 2.6645 2.6680 2.7667 2.7791 8.0673 8.0759 9.2459 9.2687 9.4179 9.4203 11.3907 11.3910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1553-0.3569 ( 3435 PWs) bands (ev): -24.3389 -24.3389 -19.0904 -19.0896 -14.7585 -14.7527 -14.6484 -14.6475 -8.2364 -8.2313 -7.9535 -7.9319 -7.7458 -7.7448 -7.6288 -7.6217 -3.1867 -3.0384 -2.8045 -2.7701 -1.9252 -1.7826 0.9816 0.9881 1.1971 1.1996 1.8665 1.8666 2.1567 2.1608 2.6014 2.6074 2.7939 2.8171 8.5569 8.6467 9.3730 9.4078 9.5581 9.5673 11.0923 11.1040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1553-0.1895 ( 3445 PWs) bands (ev): -24.3414 -24.3414 -19.1260 -19.1252 -14.6963 -14.6906 -14.6407 -14.6401 -8.1051 -8.0752 -7.9240 -7.8853 -7.7459 -7.7432 -7.6042 -7.5907 -3.3900 -3.2041 -2.8587 -2.8087 -2.3121 -2.1476 1.1781 1.1854 1.3526 1.3553 1.7763 1.7809 2.1443 2.1480 2.5971 2.6025 2.6799 2.7034 9.0818 9.2578 9.4661 9.5651 9.7173 9.7801 10.5862 10.6282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3224-0.0331 ( 3429 PWs) bands (ev): -24.3403 -24.3403 -19.1082 -19.1078 -14.7414 -14.7354 -14.6296 -14.6233 -8.1882 -8.1489 -7.9568 -7.8877 -7.7350 -7.7323 -7.6405 -7.6101 -3.3380 -3.2103 -2.8260 -2.7077 -2.1178 -2.0479 1.1912 1.1970 1.3367 1.3421 1.8946 1.9022 2.1319 2.1356 2.6204 2.6339 2.6389 2.6477 8.5602 8.6316 9.2956 9.3919 9.8347 9.9004 10.8061 10.8252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3224 0.1344 ( 3430 PWs) bands (ev): -24.3394 -24.3394 -19.0911 -19.0911 -14.7403 -14.7401 -14.6448 -14.6448 -8.2850 -8.2662 -7.9699 -7.9334 -7.7437 -7.7418 -7.6659 -7.6470 -2.9528 -2.9278 -2.7567 -2.7546 -2.1766 -2.1500 1.1894 1.1902 1.2418 1.2443 2.1339 2.1378 2.1642 2.1652 2.5907 2.5948 2.7371 2.7378 8.4086 8.4728 9.0932 9.1805 9.3320 9.3442 10.9302 10.9362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3224 0.3018 ( 3435 PWs) bands (ev): -24.3372 -24.3372 -19.0545 -19.0545 -14.7658 -14.7658 -14.6832 -14.6832 -8.4264 -8.4258 -7.9837 -7.9806 -7.7562 -7.7554 -7.6962 -7.6923 -2.8901 -2.8609 -2.3067 -2.2844 -2.1380 -2.1288 1.0507 1.0508 1.1395 1.1405 2.1616 2.1638 2.2776 2.2778 2.7324 2.7358 2.8182 2.8192 8.1502 8.1765 8.3996 8.4288 9.1415 9.1928 11.3729 11.3740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3224-0.5354 ( 3436 PWs) bands (ev): -24.3359 -24.3359 -19.0349 -19.0345 -14.8021 -14.7952 -14.6974 -14.6908 -8.4764 -8.4663 -8.0031 -7.9707 -7.7582 -7.7492 -7.7204 -7.7025 -2.9264 -2.8763 -2.3115 -2.2277 -1.8794 -1.7792 0.9252 0.9318 1.0681 1.0748 2.1140 2.1168 2.2463 2.2516 2.7813 2.7857 2.9214 2.9373 7.8132 7.8362 8.3248 8.3534 9.2306 9.2648 11.7532 11.7556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3224-0.3679 ( 3432 PWs) bands (ev): -24.3368 -24.3368 -19.0528 -19.0520 -14.7882 -14.7724 -14.6987 -14.6832 -8.3679 -8.3465 -8.0066 -7.9497 -7.7650 -7.7453 -7.7038 -7.6681 -3.0862 -2.9558 -2.4653 -2.3331 -1.8634 -1.7000 0.8227 0.8304 1.1130 1.1204 1.9496 1.9525 2.2147 2.2208 2.6797 2.6872 2.9366 2.9622 8.2087 8.2992 8.6409 8.6652 9.4098 9.4433 11.5106 11.5138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3224-0.2005 ( 3433 PWs) bands (ev): -24.3390 -24.3389 -19.0895 -19.0887 -14.7548 -14.7391 -14.6685 -14.6526 -8.2116 -8.1752 -7.9852 -7.9180 -7.7525 -7.7429 -7.6649 -7.6249 -3.3173 -3.1470 -2.6885 -2.5344 -2.0001 -1.8674 0.9526 0.9602 1.2714 1.2776 1.8236 1.8269 2.1677 2.1734 2.6127 2.6195 2.7912 2.8155 8.5104 8.5825 9.2471 9.3676 9.6509 9.7494 11.0459 11.0624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5130 0.0220 ( 3437 PWs) bands (ev): -24.3388 -24.3388 -19.0901 -19.0896 -14.7838 -14.7751 -14.6316 -14.6224 -8.2482 -8.2146 -7.9671 -7.8945 -7.7395 -7.7330 -7.6341 -7.5985 -3.3363 -3.2170 -2.8280 -2.6970 -1.7937 -1.7461 1.0189 1.0259 1.3011 1.3071 1.9483 1.9561 2.0468 2.0538 2.5726 2.5766 2.7375 2.7533 8.1889 8.1968 9.4226 9.4965 9.9054 9.9600 11.2428 11.2463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5130 0.1895 ( 3439 PWs) bands (ev): -24.3379 -24.3379 -19.0726 -19.0722 -14.7852 -14.7825 -14.6460 -14.6456 -8.3419 -8.3285 -7.9680 -7.9333 -7.7400 -7.7375 -7.6638 -7.6450 -3.0074 -2.9483 -2.7647 -2.7533 -1.8307 -1.7735 1.0975 1.0976 1.1259 1.1278 2.0051 2.0062 2.1611 2.1638 2.6645 2.6680 2.7667 2.7791 8.0673 8.0759 9.2459 9.2687 9.4179 9.4203 11.3907 11.3910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5130 0.3569 ( 3436 PWs) bands (ev): -24.3359 -24.3359 -19.0349 -19.0345 -14.8021 -14.7952 -14.6974 -14.6908 -8.4764 -8.4663 -8.0031 -7.9707 -7.7582 -7.7492 -7.7204 -7.7025 -2.9264 -2.8763 -2.3115 -2.2277 -1.8794 -1.7792 0.9252 0.9318 1.0681 1.0748 2.1140 2.1168 2.2463 2.2516 2.7813 2.7857 2.9214 2.9373 7.8132 7.8362 8.3248 8.3534 9.2306 9.2648 11.7532 11.7556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5130-0.4803 ( 3425 PWs) bands (ev): -24.3348 -24.3348 -19.0146 -19.0142 -14.8140 -14.8131 -14.7197 -14.7181 -8.5174 -8.5033 -8.0241 -7.9869 -7.7690 -7.7660 -7.7424 -7.7109 -2.9506 -2.8951 -2.0101 -1.9521 -1.8335 -1.8271 0.8443 0.8452 1.0234 1.0242 2.1088 2.1098 2.3076 2.3101 2.8515 2.8557 3.0114 3.0276 7.6272 7.6317 7.9391 7.9450 9.2802 9.2945 11.9988 12.0005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5130-0.3129 ( 3425 PWs) bands (ev): -24.3357 -24.3357 -19.0330 -19.0323 -14.8057 -14.7907 -14.7173 -14.7018 -8.4183 -8.3957 -8.0247 -7.9675 -7.7720 -7.7573 -7.7271 -7.6867 -3.0830 -2.9645 -2.2407 -2.0959 -1.8266 -1.7140 0.7931 0.8005 1.0737 1.0817 1.9993 2.0020 2.2523 2.2611 2.7427 2.7501 2.9898 3.0150 7.8344 7.8491 8.3820 8.4353 9.4378 9.4614 11.7706 11.7794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5130-0.1454 ( 3436 PWs) bands (ev): -24.3377 -24.3377 -19.0708 -19.0701 -14.7903 -14.7739 -14.6713 -14.6540 -8.2776 -8.2372 -8.0036 -7.9186 -7.7526 -7.7383 -7.6930 -7.6329 -3.2926 -3.1282 -2.6320 -2.4522 -1.7851 -1.7129 0.8506 0.8584 1.2472 1.2549 1.9153 1.9197 2.1341 2.1462 2.6048 2.6127 2.8518 2.8750 8.0774 8.0882 9.2300 9.3544 9.6496 9.7414 11.4181 11.4262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3459 0.0110 ( 3435 PWs) bands (ev): -24.3400 -24.3400 -19.1083 -19.1076 -14.7522 -14.7403 -14.6319 -14.6203 -8.1767 -8.1407 -7.9554 -7.8883 -7.7448 -7.7346 -7.6098 -7.5750 -3.3888 -3.2498 -2.8930 -2.7615 -1.9757 -1.8446 1.0120 1.0203 1.3542 1.3594 1.8751 1.8831 2.0534 2.0559 2.5482 2.5535 2.7292 2.7512 8.6419 8.7214 9.5156 9.5940 9.8856 9.9650 10.9038 10.9256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3459 0.1785 ( 3435 PWs) bands (ev): -24.3389 -24.3389 -19.0904 -19.0896 -14.7585 -14.7527 -14.6484 -14.6475 -8.2364 -8.2313 -7.9535 -7.9319 -7.7458 -7.7448 -7.6288 -7.6217 -3.1867 -3.0384 -2.8045 -2.7701 -1.9252 -1.7826 0.9816 0.9881 1.1971 1.1996 1.8665 1.8666 2.1567 2.1608 2.6014 2.6074 2.7939 2.8171 8.5569 8.6467 9.3730 9.4078 9.5581 9.5673 11.0923 11.1040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3459 0.3459 ( 3432 PWs) bands (ev): -24.3368 -24.3368 -19.0528 -19.0520 -14.7882 -14.7724 -14.6986 -14.6832 -8.3679 -8.3465 -8.0066 -7.9497 -7.7650 -7.7453 -7.7038 -7.6681 -3.0862 -2.9558 -2.4653 -2.3331 -1.8634 -1.7000 0.8227 0.8304 1.1130 1.1204 1.9495 1.9525 2.2147 2.2208 2.6797 2.6872 2.9366 2.9622 8.2087 8.2992 8.6409 8.6652 9.4098 9.4433 11.5106 11.5138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3459-0.4913 ( 3425 PWs) bands (ev): -24.3357 -24.3357 -19.0330 -19.0323 -14.8057 -14.7907 -14.7173 -14.7018 -8.4183 -8.3957 -8.0247 -7.9675 -7.7720 -7.7573 -7.7271 -7.6867 -3.0830 -2.9645 -2.2407 -2.0959 -1.8266 -1.7140 0.7931 0.8005 1.0737 1.0817 1.9993 2.0020 2.2524 2.2611 2.7427 2.7501 2.9898 3.0150 7.8344 7.8491 8.3820 8.4353 9.4378 9.4614 11.7706 11.7794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3459-0.3239 ( 3441 PWs) bands (ev): -24.3368 -24.3368 -19.0519 -19.0511 -14.7723 -14.7694 -14.7054 -14.7033 -8.3327 -8.3175 -8.0017 -7.9758 -7.7641 -7.7614 -7.6991 -7.6817 -3.1572 -3.0215 -2.2767 -2.2261 -1.9474 -1.8365 0.8788 0.8817 1.1039 1.1065 1.8757 1.8763 2.2678 2.2723 2.7303 2.7367 2.9067 2.9329 8.2418 8.2858 8.4906 8.5269 9.5399 9.5711 11.4381 11.4485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3459-0.1564 ( 3433 PWs) bands (ev): -24.3390 -24.3389 -19.0895 -19.0887 -14.7548 -14.7391 -14.6685 -14.6526 -8.2116 -8.1752 -7.9852 -7.9180 -7.7525 -7.7429 -7.6649 -7.6249 -3.3173 -3.1470 -2.6885 -2.5344 -2.0001 -1.8674 0.9526 0.9602 1.2714 1.2776 1.8236 1.8269 2.1677 2.1734 2.6127 2.6195 2.7912 2.8155 8.5104 8.5825 9.2471 9.3676 9.6509 9.7494 11.0459 11.0624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1789 0.0000 ( 3453 PWs) bands (ev): -24.3426 -24.3426 -19.1438 -19.1431 -14.6881 -14.6767 -14.6204 -14.6100 -8.0824 -8.0317 -7.9059 -7.8343 -7.7417 -7.7332 -7.5726 -7.5429 -3.4537 -3.2734 -3.0310 -2.9159 -2.4130 -2.2455 1.2600 1.2687 1.4580 1.4618 1.8210 1.8298 2.0725 2.0765 2.5733 2.5775 2.6199 2.6425 9.1283 9.2894 9.5761 9.7778 9.8809 9.9828 10.4597 10.5106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1789 0.1674 ( 3445 PWs) bands (ev): -24.3414 -24.3414 -19.1260 -19.1252 -14.6963 -14.6906 -14.6407 -14.6401 -8.1051 -8.0752 -7.9240 -7.8853 -7.7459 -7.7432 -7.6042 -7.5907 -3.3900 -3.2041 -2.8587 -2.8087 -2.3121 -2.1476 1.1781 1.1854 1.3526 1.3553 1.7763 1.7809 2.1443 2.1480 2.5971 2.6025 2.6799 2.7034 9.0818 9.2578 9.4661 9.5651 9.7173 9.7801 10.5862 10.6282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1789 0.3349 ( 3433 PWs) bands (ev): -24.3390 -24.3389 -19.0895 -19.0887 -14.7548 -14.7391 -14.6685 -14.6526 -8.2116 -8.1752 -7.9852 -7.9180 -7.7525 -7.7429 -7.6649 -7.6249 -3.3173 -3.1470 -2.6885 -2.5344 -2.0001 -1.8674 0.9526 0.9602 1.2714 1.2776 1.8236 1.8269 2.1677 2.1735 2.6127 2.6195 2.7912 2.8155 8.5104 8.5825 9.2471 9.3676 9.6509 9.7494 11.0459 11.0624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1789-0.5023 ( 3436 PWs) bands (ev): -24.3377 -24.3377 -19.0708 -19.0701 -14.7903 -14.7739 -14.6713 -14.6540 -8.2776 -8.2372 -8.0036 -7.9186 -7.7526 -7.7383 -7.6930 -7.6329 -3.2926 -3.1282 -2.6320 -2.4522 -1.7851 -1.7129 0.8506 0.8584 1.2472 1.2548 1.9152 1.9196 2.1341 2.1462 2.6048 2.6127 2.8518 2.8750 8.0774 8.0882 9.2300 9.3544 9.6496 9.7414 11.4181 11.4262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1789-0.3349 ( 3433 PWs) bands (ev): -24.3390 -24.3389 -19.0895 -19.0887 -14.7548 -14.7391 -14.6685 -14.6526 -8.2116 -8.1752 -7.9852 -7.9180 -7.7525 -7.7429 -7.6649 -7.6249 -3.3173 -3.1470 -2.6885 -2.5344 -2.0001 -1.8674 0.9526 0.9602 1.2714 1.2776 1.8236 1.8269 2.1677 2.1734 2.6127 2.6195 2.7912 2.8155 8.5104 8.5825 9.2471 9.3676 9.6509 9.7494 11.0459 11.0624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1789-0.1674 ( 3445 PWs) bands (ev): -24.3414 -24.3414 -19.1260 -19.1252 -14.6963 -14.6906 -14.6407 -14.6401 -8.1051 -8.0752 -7.9240 -7.8853 -7.7459 -7.7432 -7.6042 -7.5907 -3.3900 -3.2041 -2.8587 -2.8087 -2.3121 -2.1476 1.1781 1.1854 1.3526 1.3553 1.7763 1.7809 2.1443 2.1480 2.5971 2.6025 2.6799 2.7034 9.0818 9.2578 9.4661 9.5651 9.7173 9.7801 10.5862 10.6282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0235-0.0220 ( 3436 PWs) bands (ev): -24.3412 -24.3412 -19.1265 -19.1261 -14.7359 -14.7330 -14.5985 -14.5981 -8.1454 -8.1081 -7.9223 -7.8665 -7.7320 -7.7306 -7.5693 -7.5494 -3.3631 -3.2754 -3.0604 -3.0418 -2.0607 -1.9752 1.2780 1.2848 1.3603 1.3613 1.9004 1.9053 2.0365 2.0377 2.5522 2.5540 2.5947 2.6111 8.6994 8.7794 9.6359 9.7316 10.0659 10.0812 10.6840 10.7113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0235 0.1454 ( 3429 PWs) bands (ev): -24.3403 -24.3403 -19.1082 -19.1078 -14.7414 -14.7354 -14.6296 -14.6233 -8.1882 -8.1489 -7.9568 -7.8877 -7.7350 -7.7323 -7.6405 -7.6101 -3.3380 -3.2103 -2.8260 -2.7077 -2.1178 -2.0479 1.1912 1.1970 1.3367 1.3421 1.8946 1.9022 2.1319 2.1356 2.6204 2.6339 2.6389 2.6477 8.5602 8.6316 9.2956 9.3919 9.8347 9.9004 10.8061 10.8252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0235 0.3129 ( 3432 PWs) bands (ev): -24.3380 -24.3380 -19.0707 -19.0703 -14.7690 -14.7681 -14.6702 -14.6685 -8.2804 -8.2736 -7.9654 -7.9557 -7.7409 -7.7398 -7.6837 -7.6756 -3.2870 -3.2055 -2.3051 -2.2592 -2.0730 -2.0232 1.0480 1.0482 1.2091 1.2110 1.9003 1.9058 2.2119 2.2133 2.7380 2.7393 2.7510 2.7680 8.3072 8.3416 8.5600 8.5908 9.8230 9.8647 11.2273 11.2335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0235-0.5244 ( 3423 PWs) bands (ev): -24.3367 -24.3367 -19.0514 -19.0510 -14.8048 -14.7937 -14.6850 -14.6736 -8.3453 -8.3194 -8.0033 -7.9344 -7.7568 -7.7360 -7.7023 -7.6709 -3.2660 -3.2040 -2.2971 -2.1818 -1.8585 -1.7520 0.8875 0.8938 1.1735 1.1799 1.9727 1.9773 2.1505 2.1579 2.7057 2.7090 2.8963 2.9138 7.9447 7.9612 8.4786 8.5181 9.8764 9.9002 11.6023 11.6066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0235-0.3569 ( 3429 PWs) bands (ev): -24.3377 -24.3377 -19.0707 -19.0700 -14.7882 -14.7700 -14.6751 -14.6569 -8.2860 -8.2402 -8.0114 -7.9030 -7.7616 -7.7335 -7.6827 -7.6301 -3.3152 -3.2246 -2.5034 -2.3579 -1.8743 -1.7052 0.8217 0.8292 1.2470 1.2535 1.9582 1.9642 2.0662 2.0704 2.6072 2.6133 2.8860 2.9091 8.3273 8.4113 8.7810 8.7914 9.9045 9.9396 11.3609 11.3619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0235-0.1895 ( 3435 PWs) bands (ev): -24.3400 -24.3400 -19.1083 -19.1076 -14.7522 -14.7403 -14.6319 -14.6203 -8.1767 -8.1407 -7.9554 -7.8883 -7.7448 -7.7346 -7.6098 -7.5750 -3.3888 -3.2498 -2.8930 -2.7615 -1.9757 -1.8446 1.0120 1.0203 1.3542 1.3594 1.8751 1.8831 2.0534 2.0559 2.5482 2.5535 2.7292 2.7512 8.6419 8.7214 9.5156 9.5940 9.8856 9.9650 10.9038 10.9256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1435-0.0331 ( 3429 PWs) bands (ev): -24.3403 -24.3403 -19.1082 -19.1078 -14.7414 -14.7354 -14.6296 -14.6233 -8.1882 -8.1489 -7.9568 -7.8877 -7.7350 -7.7323 -7.6405 -7.6101 -3.3380 -3.2103 -2.8260 -2.7077 -2.1178 -2.0479 1.1912 1.1970 1.3367 1.3421 1.8946 1.9022 2.1319 2.1356 2.6204 2.6339 2.6389 2.6477 8.5602 8.6316 9.2956 9.3919 9.8347 9.9004 10.8061 10.8252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1435 0.1344 ( 3430 PWs) bands (ev): -24.3394 -24.3394 -19.0911 -19.0911 -14.7403 -14.7401 -14.6448 -14.6448 -8.2850 -8.2662 -7.9699 -7.9334 -7.7437 -7.7418 -7.6659 -7.6470 -2.9528 -2.9278 -2.7567 -2.7546 -2.1766 -2.1500 1.1894 1.1902 1.2418 1.2443 2.1339 2.1378 2.1642 2.1652 2.5907 2.5948 2.7371 2.7378 8.4086 8.4728 9.0931 9.1805 9.3320 9.3442 10.9302 10.9362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1435 0.3018 ( 3435 PWs) bands (ev): -24.3372 -24.3372 -19.0545 -19.0545 -14.7658 -14.7658 -14.6832 -14.6832 -8.4264 -8.4258 -7.9837 -7.9806 -7.7562 -7.7554 -7.6962 -7.6923 -2.8901 -2.8609 -2.3067 -2.2844 -2.1379 -2.1288 1.0507 1.0508 1.1395 1.1405 2.1616 2.1638 2.2776 2.2778 2.7324 2.7358 2.8182 2.8192 8.1502 8.1765 8.3996 8.4288 9.1415 9.1928 11.3729 11.3740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1435-0.5354 ( 3436 PWs) bands (ev): -24.3359 -24.3359 -19.0349 -19.0345 -14.8021 -14.7952 -14.6974 -14.6908 -8.4764 -8.4663 -8.0031 -7.9707 -7.7582 -7.7492 -7.7204 -7.7025 -2.9264 -2.8763 -2.3115 -2.2277 -1.8794 -1.7792 0.9252 0.9318 1.0681 1.0748 2.1140 2.1168 2.2463 2.2516 2.7813 2.7857 2.9214 2.9373 7.8132 7.8362 8.3248 8.3534 9.2306 9.2648 11.7532 11.7556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1435-0.3679 ( 3432 PWs) bands (ev): -24.3368 -24.3368 -19.0528 -19.0520 -14.7882 -14.7724 -14.6987 -14.6832 -8.3679 -8.3465 -8.0066 -7.9497 -7.7650 -7.7453 -7.7038 -7.6681 -3.0862 -2.9558 -2.4653 -2.3331 -1.8634 -1.7000 0.8228 0.8304 1.1130 1.1204 1.9496 1.9525 2.2147 2.2208 2.6797 2.6872 2.9366 2.9622 8.2087 8.2992 8.6409 8.6652 9.4098 9.4433 11.5106 11.5138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1435-0.2005 ( 3433 PWs) bands (ev): -24.3390 -24.3389 -19.0895 -19.0887 -14.7548 -14.7391 -14.6685 -14.6526 -8.2116 -8.1752 -7.9852 -7.9180 -7.7525 -7.7429 -7.6649 -7.6249 -3.3173 -3.1470 -2.6885 -2.5344 -2.0001 -1.8674 0.9526 0.9602 1.2714 1.2776 1.8236 1.8269 2.1677 2.1734 2.6127 2.6195 2.7912 2.8155 8.5104 8.5825 9.2471 9.3676 9.6509 9.7494 11.0459 11.0624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3106-0.0441 ( 3432 PWs) bands (ev): -24.3380 -24.3380 -19.0707 -19.0703 -14.7690 -14.7681 -14.6702 -14.6685 -8.2804 -8.2736 -7.9654 -7.9557 -7.7409 -7.7398 -7.6837 -7.6756 -3.2870 -3.2055 -2.3051 -2.2592 -2.0730 -2.0232 1.0480 1.0482 1.2091 1.2110 1.9003 1.9058 2.2119 2.2133 2.7380 2.7393 2.7510 2.7680 8.3072 8.3416 8.5600 8.5908 9.8230 9.8647 11.2273 11.2335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3106 0.1234 ( 3435 PWs) bands (ev): -24.3372 -24.3372 -19.0545 -19.0545 -14.7658 -14.7658 -14.6832 -14.6832 -8.4264 -8.4258 -7.9837 -7.9806 -7.7562 -7.7554 -7.6962 -7.6923 -2.8901 -2.8609 -2.3067 -2.2844 -2.1380 -2.1288 1.0507 1.0508 1.1395 1.1405 2.1616 2.1638 2.2776 2.2778 2.7324 2.7358 2.8182 2.8192 8.1502 8.1765 8.3996 8.4288 9.1415 9.1928 11.3729 11.3740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3106 0.2908 ( 3417 PWs) bands (ev): -24.3353 -24.3353 -19.0188 -19.0188 -14.7755 -14.7755 -14.7234 -14.7234 -8.6121 -8.6121 -8.0144 -8.0144 -7.7811 -7.7811 -7.7270 -7.7270 -2.4084 -2.4084 -2.1784 -2.1775 -2.1522 -2.1522 0.9918 0.9918 1.0003 1.0020 2.3471 2.3471 2.3604 2.3616 2.8897 2.8897 2.9086 2.9086 7.8934 7.8934 8.0863 8.0905 8.3793 8.3793 11.7746 11.7746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3106-0.5464 ( 3430 PWs) bands (ev): -24.3341 -24.3341 -18.9992 -18.9988 -14.8043 -14.8014 -14.7350 -14.7345 -8.6672 -8.6607 -8.0313 -8.0151 -7.7815 -7.7791 -7.7611 -7.7439 -2.4627 -2.3337 -2.2217 -2.1844 -1.8878 -1.7882 0.9136 0.9138 0.9235 0.9248 2.3003 2.3041 2.3829 2.3862 2.8988 2.9029 3.0686 3.0877 7.5515 7.5894 7.9665 7.9703 8.3686 8.3690 12.0297 12.0322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3106-0.3790 ( 3419 PWs) bands (ev): -24.3349 -24.3349 -19.0161 -19.0152 -14.7934 -14.7877 -14.7348 -14.7340 -8.5391 -8.5255 -8.0269 -7.9983 -7.7784 -7.7755 -7.7388 -7.7169 -2.7516 -2.5712 -2.2592 -2.2011 -1.8379 -1.6929 0.8073 0.8108 0.9609 0.9634 2.0617 2.0689 2.3557 2.3615 2.8026 2.8105 3.0628 3.0925 7.9341 8.0417 8.1696 8.1791 8.7146 8.7552 11.8163 11.8212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3106-0.2115 ( 3441 PWs) bands (ev): -24.3368 -24.3368 -19.0519 -19.0511 -14.7723 -14.7694 -14.7054 -14.7033 -8.3327 -8.3175 -8.0017 -7.9758 -7.7641 -7.7614 -7.6991 -7.6817 -3.1572 -3.0215 -2.2767 -2.2261 -1.9474 -1.8365 0.8788 0.8817 1.1039 1.1065 1.8757 1.8763 2.2678 2.2723 2.7303 2.7367 2.9067 2.9329 8.2418 8.2858 8.4906 8.5269 9.5399 9.5711 11.4381 11.4485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5248 0.0110 ( 3423 PWs) bands (ev): -24.3367 -24.3367 -19.0514 -19.0510 -14.8048 -14.7937 -14.6850 -14.6736 -8.3453 -8.3194 -8.0033 -7.9344 -7.7568 -7.7360 -7.7023 -7.6709 -3.2659 -3.2040 -2.2971 -2.1818 -1.8585 -1.7520 0.8875 0.8938 1.1735 1.1799 1.9727 1.9773 2.1505 2.1579 2.7057 2.7090 2.8963 2.9138 7.9447 7.9612 8.4786 8.5181 9.8764 9.9002 11.6023 11.6066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5248 0.1785 ( 3436 PWs) bands (ev): -24.3359 -24.3359 -19.0349 -19.0345 -14.8021 -14.7952 -14.6974 -14.6908 -8.4764 -8.4663 -8.0031 -7.9707 -7.7582 -7.7492 -7.7204 -7.7025 -2.9264 -2.8763 -2.3115 -2.2277 -1.8794 -1.7792 0.9252 0.9318 1.0681 1.0748 2.1140 2.1168 2.2463 2.2516 2.7813 2.7857 2.9214 2.9373 7.8132 7.8362 8.3248 8.3534 9.2306 9.2648 11.7532 11.7556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5248 0.3459 ( 3430 PWs) bands (ev): -24.3341 -24.3341 -18.9992 -18.9988 -14.8043 -14.8014 -14.7350 -14.7345 -8.6672 -8.6607 -8.0313 -8.0151 -7.7815 -7.7791 -7.7611 -7.7439 -2.4627 -2.3337 -2.2217 -2.1844 -1.8878 -1.7882 0.9136 0.9138 0.9235 0.9248 2.3003 2.3041 2.3829 2.3862 2.8988 2.9029 3.0686 3.0877 7.5515 7.5894 7.9665 7.9703 8.3686 8.3690 12.0297 12.0322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5248-0.4913 ( 3418 PWs) bands (ev): -24.3331 -24.3331 -18.9799 -18.9795 -14.8144 -14.8126 -14.7551 -14.7544 -8.7347 -8.7244 -8.0559 -8.0238 -7.7987 -7.7949 -7.7790 -7.7558 -2.4360 -2.3018 -2.0299 -1.9119 -1.8319 -1.8072 0.8309 0.8320 0.9069 0.9075 2.3490 2.3521 2.4450 2.4478 2.9374 2.9422 3.1909 3.2125 7.3669 7.3829 7.6245 7.6438 8.2515 8.2574 12.1615 12.1641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5248-0.3239 ( 3420 PWs) bands (ev): -24.3339 -24.3339 -18.9973 -18.9965 -14.8102 -14.7975 -14.7550 -14.7426 -8.6213 -8.6048 -8.0498 -8.0048 -7.7951 -7.7844 -7.7594 -7.7286 -2.6658 -2.4916 -2.1372 -1.9894 -1.8153 -1.7037 0.7768 0.7845 0.9311 0.9390 2.1780 2.1848 2.3903 2.3979 2.8522 2.8601 3.1382 3.1683 7.5824 7.6028 7.9681 8.0388 8.5506 8.5933 12.0369 12.0441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5248-0.1564 ( 3425 PWs) bands (ev): -24.3357 -24.3357 -19.0330 -19.0323 -14.8057 -14.7907 -14.7173 -14.7018 -8.4183 -8.3957 -8.0247 -7.9675 -7.7720 -7.7573 -7.7271 -7.6867 -3.0830 -2.9645 -2.2407 -2.0959 -1.8266 -1.7140 0.7931 0.8005 1.0737 1.0817 1.9993 2.0020 2.2523 2.2611 2.7427 2.7501 2.9898 3.0150 7.8344 7.8491 8.3820 8.4353 9.4378 9.4614 11.7706 11.7794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3577 0.0000 ( 3429 PWs) bands (ev): -24.3377 -24.3377 -19.0707 -19.0700 -14.7882 -14.7700 -14.6751 -14.6569 -8.2860 -8.2402 -8.0114 -7.9030 -7.7616 -7.7335 -7.6827 -7.6301 -3.3152 -3.2246 -2.5034 -2.3579 -1.8743 -1.7053 0.8217 0.8292 1.2470 1.2535 1.9582 1.9642 2.0662 2.0704 2.6072 2.6133 2.8860 2.9091 8.3273 8.4113 8.7810 8.7914 9.9045 9.9396 11.3609 11.3619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3577 0.1674 ( 3432 PWs) bands (ev): -24.3368 -24.3368 -19.0528 -19.0520 -14.7882 -14.7724 -14.6986 -14.6832 -8.3679 -8.3465 -8.0066 -7.9497 -7.7650 -7.7453 -7.7038 -7.6681 -3.0862 -2.9558 -2.4653 -2.3331 -1.8634 -1.7000 0.8227 0.8304 1.1130 1.1204 1.9495 1.9525 2.2147 2.2208 2.6797 2.6872 2.9366 2.9622 8.2087 8.2992 8.6409 8.6652 9.4098 9.4433 11.5106 11.5138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3577 0.3349 ( 3419 PWs) bands (ev): -24.3349 -24.3349 -19.0161 -19.0152 -14.7934 -14.7877 -14.7348 -14.7340 -8.5391 -8.5255 -8.0269 -7.9983 -7.7784 -7.7755 -7.7388 -7.7169 -2.7516 -2.5712 -2.2592 -2.2011 -1.8379 -1.6929 0.8073 0.8108 0.9609 0.9634 2.0617 2.0689 2.3557 2.3615 2.8026 2.8105 3.0628 3.0925 7.9341 8.0417 8.1696 8.1792 8.7146 8.7552 11.8163 11.8212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3577-0.5023 ( 3420 PWs) bands (ev): -24.3339 -24.3339 -18.9973 -18.9965 -14.8102 -14.7975 -14.7550 -14.7426 -8.6213 -8.6048 -8.0498 -8.0048 -7.7951 -7.7844 -7.7594 -7.7286 -2.6658 -2.4916 -2.1372 -1.9894 -1.8153 -1.7037 0.7768 0.7845 0.9311 0.9390 2.1780 2.1848 2.3903 2.3979 2.8522 2.8601 3.1382 3.1683 7.5824 7.6028 7.9681 8.0388 8.5506 8.5933 12.0369 12.0441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3577-0.3349 ( 3419 PWs) bands (ev): -24.3349 -24.3349 -19.0161 -19.0152 -14.7934 -14.7877 -14.7348 -14.7340 -8.5391 -8.5255 -8.0269 -7.9983 -7.7784 -7.7755 -7.7388 -7.7169 -2.7516 -2.5712 -2.2592 -2.2011 -1.8379 -1.6929 0.8073 0.8108 0.9609 0.9634 2.0617 2.0689 2.3557 2.3615 2.8026 2.8105 3.0628 3.0925 7.9341 8.0417 8.1696 8.1791 8.7146 8.7552 11.8164 11.8212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3577-0.1674 ( 3432 PWs) bands (ev): -24.3368 -24.3368 -19.0528 -19.0520 -14.7882 -14.7724 -14.6986 -14.6832 -8.3679 -8.3465 -8.0066 -7.9497 -7.7650 -7.7453 -7.7038 -7.6681 -3.0862 -2.9558 -2.4653 -2.3331 -1.8634 -1.7000 0.8227 0.8304 1.1130 1.1204 1.9496 1.9525 2.2147 2.2208 2.6797 2.6872 2.9366 2.9622 8.2087 8.2992 8.6409 8.6652 9.4098 9.4433 11.5106 11.5138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1906-0.0110 ( 3435 PWs) bands (ev): -24.3400 -24.3400 -19.1083 -19.1076 -14.7522 -14.7403 -14.6319 -14.6203 -8.1767 -8.1407 -7.9554 -7.8883 -7.7448 -7.7346 -7.6098 -7.5750 -3.3888 -3.2498 -2.8930 -2.7615 -1.9757 -1.8446 1.0120 1.0203 1.3542 1.3594 1.8751 1.8831 2.0534 2.0559 2.5482 2.5535 2.7292 2.7512 8.6419 8.7214 9.5156 9.5940 9.8856 9.9650 10.9038 10.9256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1906 0.1564 ( 3433 PWs) bands (ev): -24.3390 -24.3389 -19.0895 -19.0887 -14.7548 -14.7391 -14.6685 -14.6526 -8.2116 -8.1752 -7.9852 -7.9180 -7.7525 -7.7429 -7.6649 -7.6249 -3.3173 -3.1470 -2.6885 -2.5344 -2.0001 -1.8674 0.9526 0.9602 1.2714 1.2776 1.8236 1.8269 2.1677 2.1735 2.6127 2.6195 2.7912 2.8155 8.5104 8.5825 9.2471 9.3676 9.6509 9.7494 11.0459 11.0624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1906 0.3239 ( 3441 PWs) bands (ev): -24.3368 -24.3368 -19.0519 -19.0511 -14.7723 -14.7694 -14.7054 -14.7033 -8.3327 -8.3175 -8.0017 -7.9758 -7.7641 -7.7614 -7.6991 -7.6817 -3.1572 -3.0215 -2.2767 -2.2261 -1.9474 -1.8365 0.8788 0.8817 1.1039 1.1065 1.8757 1.8763 2.2678 2.2723 2.7303 2.7367 2.9067 2.9329 8.2418 8.2858 8.4906 8.5269 9.5399 9.5711 11.4381 11.4485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1906-0.5134 ( 3425 PWs) bands (ev): -24.3357 -24.3357 -19.0330 -19.0323 -14.8057 -14.7907 -14.7173 -14.7018 -8.4183 -8.3957 -8.0247 -7.9675 -7.7720 -7.7573 -7.7271 -7.6867 -3.0830 -2.9645 -2.2407 -2.0959 -1.8266 -1.7140 0.7931 0.8005 1.0737 1.0817 1.9993 2.0020 2.2524 2.2611 2.7427 2.7501 2.9898 3.0150 7.8344 7.8491 8.3820 8.4353 9.4378 9.4614 11.7706 11.7794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1906-0.3459 ( 3432 PWs) bands (ev): -24.3368 -24.3368 -19.0528 -19.0520 -14.7882 -14.7724 -14.6987 -14.6832 -8.3679 -8.3465 -8.0066 -7.9497 -7.7650 -7.7453 -7.7038 -7.6681 -3.0862 -2.9558 -2.4653 -2.3331 -1.8634 -1.7000 0.8228 0.8304 1.1130 1.1204 1.9496 1.9525 2.2147 2.2208 2.6797 2.6872 2.9366 2.9622 8.2087 8.2992 8.6409 8.6652 9.4098 9.4433 11.5106 11.5138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1906-0.1785 ( 3435 PWs) bands (ev): -24.3389 -24.3389 -19.0904 -19.0896 -14.7585 -14.7527 -14.6484 -14.6475 -8.2364 -8.2313 -7.9535 -7.9319 -7.7458 -7.7448 -7.6288 -7.6217 -3.1867 -3.0384 -2.8045 -2.7701 -1.9252 -1.7826 0.9816 0.9881 1.1971 1.1996 1.8665 1.8666 2.1567 2.1608 2.6014 2.6074 2.7939 2.8171 8.5569 8.6467 9.3730 9.4078 9.5581 9.5673 11.0923 11.1040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0353 0.0331 ( 3458 PWs) bands (ev): -24.3398 -24.3398 -19.1087 -19.1087 -14.7736 -14.7736 -14.5975 -14.5975 -8.1919 -8.1919 -7.9084 -7.9084 -7.7316 -7.7316 -7.5580 -7.5580 -3.3052 -3.3052 -3.0294 -3.0294 -1.7582 -1.7582 1.1886 1.1886 1.3038 1.3038 1.9316 1.9316 2.0224 2.0224 2.5165 2.5165 2.6441 2.6441 8.3072 8.3072 9.8223 9.8223 10.0735 10.0735 11.0802 11.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0353 0.2005 ( 3437 PWs) bands (ev): -24.3388 -24.3388 -19.0901 -19.0896 -14.7838 -14.7751 -14.6316 -14.6224 -8.2482 -8.2146 -7.9671 -7.8945 -7.7395 -7.7330 -7.6341 -7.5985 -3.3363 -3.2170 -2.8280 -2.6970 -1.7937 -1.7461 1.0189 1.0259 1.3011 1.3071 1.9483 1.9561 2.0468 2.0538 2.5726 2.5766 2.7375 2.7533 8.1889 8.1968 9.4226 9.4965 9.9054 9.9600 11.2428 11.2463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0353 0.3679 ( 3423 PWs) bands (ev): -24.3367 -24.3367 -19.0514 -19.0510 -14.8048 -14.7937 -14.6850 -14.6736 -8.3453 -8.3194 -8.0033 -7.9344 -7.7568 -7.7360 -7.7023 -7.6709 -3.2660 -3.2040 -2.2971 -2.1818 -1.8585 -1.7520 0.8875 0.8938 1.1735 1.1799 1.9727 1.9773 2.1505 2.1579 2.7057 2.7090 2.8963 2.9138 7.9447 7.9612 8.4786 8.5181 9.8764 9.9002 11.6023 11.6066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0353-0.4693 ( 3436 PWs) bands (ev): -24.3357 -24.3357 -19.0314 -19.0314 -14.8159 -14.8159 -14.6993 -14.6993 -8.3885 -8.3885 -7.9860 -7.9860 -7.7509 -7.7509 -7.7069 -7.7069 -3.2103 -3.2103 -1.9895 -1.9895 -1.8382 -1.8382 0.8833 0.8833 1.0954 1.0954 1.9909 1.9909 2.2172 2.2172 2.8231 2.8231 2.9366 2.9366 7.7531 7.7531 8.0657 8.0657 9.8746 9.8746 11.8374 11.8375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2024 0.0220 ( 3437 PWs) bands (ev): -24.3388 -24.3388 -19.0901 -19.0896 -14.7838 -14.7751 -14.6316 -14.6224 -8.2482 -8.2146 -7.9671 -7.8945 -7.7395 -7.7330 -7.6341 -7.5985 -3.3363 -3.2170 -2.8280 -2.6970 -1.7937 -1.7461 1.0189 1.0259 1.3011 1.3071 1.9483 1.9561 2.0468 2.0538 2.5726 2.5766 2.7375 2.7533 8.1889 8.1968 9.4226 9.4965 9.9054 9.9600 11.2428 11.2463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2024 0.1895 ( 3439 PWs) bands (ev): -24.3379 -24.3379 -19.0726 -19.0722 -14.7852 -14.7825 -14.6460 -14.6456 -8.3419 -8.3285 -7.9680 -7.9333 -7.7400 -7.7375 -7.6638 -7.6450 -3.0074 -2.9483 -2.7647 -2.7533 -1.8307 -1.7735 1.0975 1.0976 1.1259 1.1278 2.0051 2.0062 2.1611 2.1638 2.6645 2.6680 2.7667 2.7791 8.0673 8.0759 9.2459 9.2687 9.4179 9.4203 11.3907 11.3910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2024 0.3569 ( 3436 PWs) bands (ev): -24.3359 -24.3359 -19.0349 -19.0345 -14.8021 -14.7952 -14.6974 -14.6908 -8.4764 -8.4663 -8.0031 -7.9707 -7.7582 -7.7492 -7.7204 -7.7025 -2.9264 -2.8763 -2.3115 -2.2277 -1.8794 -1.7792 0.9252 0.9318 1.0681 1.0748 2.1140 2.1168 2.2463 2.2516 2.7813 2.7857 2.9214 2.9373 7.8132 7.8362 8.3248 8.3534 9.2306 9.2648 11.7532 11.7556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2024-0.4803 ( 3425 PWs) bands (ev): -24.3348 -24.3348 -19.0146 -19.0142 -14.8139 -14.8131 -14.7197 -14.7182 -8.5174 -8.5033 -8.0241 -7.9869 -7.7690 -7.7660 -7.7424 -7.7109 -2.9506 -2.8951 -2.0101 -1.9521 -1.8335 -1.8271 0.8443 0.8452 1.0234 1.0242 2.1088 2.1098 2.3076 2.3101 2.8515 2.8557 3.0114 3.0276 7.6272 7.6317 7.9391 7.9450 9.2802 9.2945 11.9988 12.0005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2024-0.3129 ( 3425 PWs) bands (ev): -24.3357 -24.3357 -19.0330 -19.0323 -14.8057 -14.7907 -14.7173 -14.7018 -8.4183 -8.3957 -8.0247 -7.9675 -7.7720 -7.7573 -7.7271 -7.6867 -3.0830 -2.9645 -2.2407 -2.0959 -1.8266 -1.7140 0.7931 0.8005 1.0737 1.0817 1.9993 2.0020 2.2524 2.2611 2.7427 2.7501 2.9898 3.0150 7.8344 7.8491 8.3820 8.4353 9.4378 9.4614 11.7706 11.7794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2024-0.1454 ( 3436 PWs) bands (ev): -24.3377 -24.3377 -19.0708 -19.0701 -14.7903 -14.7739 -14.6713 -14.6540 -8.2776 -8.2372 -8.0036 -7.9186 -7.7526 -7.7383 -7.6930 -7.6329 -3.2926 -3.1282 -2.6320 -2.4522 -1.7851 -1.7129 0.8506 0.8584 1.2472 1.2548 1.9152 1.9197 2.1341 2.1462 2.6048 2.6127 2.8518 2.8750 8.0774 8.0882 9.2300 9.3544 9.6496 9.7414 11.4181 11.4262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3695 0.0110 ( 3423 PWs) bands (ev): -24.3367 -24.3367 -19.0514 -19.0510 -14.8048 -14.7937 -14.6850 -14.6736 -8.3453 -8.3194 -8.0033 -7.9344 -7.7568 -7.7360 -7.7023 -7.6709 -3.2659 -3.2040 -2.2971 -2.1818 -1.8585 -1.7520 0.8875 0.8938 1.1735 1.1799 1.9727 1.9773 2.1505 2.1579 2.7057 2.7090 2.8963 2.9138 7.9447 7.9612 8.4786 8.5181 9.8764 9.9002 11.6023 11.6066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3695 0.1785 ( 3436 PWs) bands (ev): -24.3359 -24.3359 -19.0349 -19.0345 -14.8021 -14.7952 -14.6974 -14.6908 -8.4764 -8.4663 -8.0031 -7.9707 -7.7582 -7.7492 -7.7204 -7.7025 -2.9264 -2.8763 -2.3115 -2.2277 -1.8794 -1.7792 0.9252 0.9318 1.0681 1.0748 2.1140 2.1168 2.2463 2.2516 2.7813 2.7857 2.9214 2.9373 7.8132 7.8362 8.3248 8.3534 9.2306 9.2648 11.7532 11.7556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3695 0.3459 ( 3430 PWs) bands (ev): -24.3341 -24.3341 -18.9992 -18.9988 -14.8043 -14.8014 -14.7350 -14.7345 -8.6672 -8.6607 -8.0313 -8.0151 -7.7815 -7.7791 -7.7611 -7.7439 -2.4627 -2.3337 -2.2217 -2.1844 -1.8878 -1.7882 0.9136 0.9138 0.9235 0.9248 2.3003 2.3041 2.3829 2.3862 2.8988 2.9029 3.0686 3.0877 7.5515 7.5894 7.9665 7.9703 8.3686 8.3690 12.0297 12.0322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3695-0.4913 ( 3418 PWs) bands (ev): -24.3331 -24.3331 -18.9799 -18.9795 -14.8144 -14.8126 -14.7551 -14.7544 -8.7347 -8.7244 -8.0559 -8.0238 -7.7987 -7.7949 -7.7790 -7.7558 -2.4360 -2.3018 -2.0299 -1.9119 -1.8319 -1.8072 0.8309 0.8320 0.9069 0.9075 2.3490 2.3521 2.4450 2.4478 2.9374 2.9422 3.1909 3.2125 7.3669 7.3829 7.6246 7.6438 8.2515 8.2574 12.1615 12.1641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3695-0.3239 ( 3420 PWs) bands (ev): -24.3339 -24.3339 -18.9973 -18.9965 -14.8102 -14.7975 -14.7550 -14.7426 -8.6213 -8.6048 -8.0498 -8.0048 -7.7951 -7.7844 -7.7594 -7.7286 -2.6658 -2.4916 -2.1372 -1.9894 -1.8153 -1.7037 0.7768 0.7845 0.9311 0.9390 2.1780 2.1848 2.3903 2.3979 2.8522 2.8601 3.1382 3.1683 7.5824 7.6028 7.9681 8.0388 8.5506 8.5933 12.0369 12.0442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3695-0.1564 ( 3425 PWs) bands (ev): -24.3357 -24.3357 -19.0330 -19.0323 -14.8057 -14.7907 -14.7173 -14.7018 -8.4183 -8.3957 -8.0247 -7.9675 -7.7720 -7.7573 -7.7271 -7.6867 -3.0830 -2.9645 -2.2407 -2.0959 -1.8266 -1.7140 0.7931 0.8005 1.0737 1.0817 1.9993 2.0020 2.2524 2.2611 2.7427 2.7501 2.9898 3.0150 7.8344 7.8491 8.3820 8.4353 9.4378 9.4614 11.7706 11.7795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4659 0.0661 ( 3436 PWs) bands (ev): -24.3357 -24.3357 -19.0314 -19.0314 -14.8159 -14.8159 -14.6993 -14.6993 -8.3885 -8.3885 -7.9860 -7.9860 -7.7509 -7.7509 -7.7069 -7.7069 -3.2103 -3.2103 -1.9895 -1.9895 -1.8382 -1.8382 0.8833 0.8833 1.0954 1.0954 1.9909 1.9909 2.2172 2.2172 2.8231 2.8231 2.9366 2.9366 7.7531 7.7531 8.0657 8.0657 9.8746 9.8746 11.8374 11.8375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4659 0.2336 ( 3425 PWs) bands (ev): -24.3348 -24.3348 -19.0146 -19.0142 -14.8140 -14.8131 -14.7197 -14.7181 -8.5174 -8.5033 -8.0241 -7.9869 -7.7690 -7.7660 -7.7424 -7.7109 -2.9506 -2.8951 -2.0101 -1.9521 -1.8335 -1.8271 0.8443 0.8452 1.0234 1.0242 2.1088 2.1098 2.3076 2.3101 2.8515 2.8557 3.0114 3.0276 7.6272 7.6317 7.9391 7.9450 9.2802 9.2945 11.9988 12.0005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4659 0.4010 ( 3418 PWs) bands (ev): -24.3331 -24.3331 -18.9799 -18.9795 -14.8144 -14.8126 -14.7551 -14.7544 -8.7347 -8.7244 -8.0559 -8.0238 -7.7987 -7.7949 -7.7790 -7.7558 -2.4360 -2.3018 -2.0299 -1.9119 -1.8319 -1.8072 0.8309 0.8320 0.9069 0.9075 2.3490 2.3521 2.4450 2.4478 2.9374 2.9422 3.1909 3.2125 7.3669 7.3829 7.6245 7.6438 8.2515 8.2574 12.1615 12.1642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4659-0.4362 ( 3420 PWs) bands (ev): -24.3322 -24.3322 -18.9620 -18.9620 -14.8197 -14.8197 -14.7672 -14.7672 -8.8281 -8.8281 -8.0562 -8.0562 -7.8039 -7.8039 -7.7944 -7.7944 -2.1327 -2.1327 -1.9033 -1.9033 -1.8532 -1.8532 0.8505 0.8505 0.8635 0.8635 2.4877 2.4877 2.5019 2.5019 2.9972 2.9972 3.3044 3.3044 7.1987 7.1987 7.3690 7.3690 7.8805 7.8805 12.1843 12.1843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.3520 ev ! total energy = -185.58826814 Ry Harris-Foulkes estimate = -185.58826814 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -68.15402288 Ry hartree contribution = 50.11129074 Ry xc contribution = -42.35766803 Ry ewald contribution = -125.18786796 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file KBrO3.save init_run : 6.73s CPU 31.04s WALL ( 1 calls) electrons : 225.37s CPU 231.40s WALL ( 1 calls) Called by init_run: wfcinit : 4.55s CPU 10.98s WALL ( 1 calls) potinit : 0.36s CPU 3.44s WALL ( 1 calls) Called by electrons: c_bands : 198.53s CPU 201.47s WALL ( 14 calls) sum_band : 24.43s CPU 25.33s WALL ( 14 calls) v_of_rho : 0.28s CPU 1.89s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.27s CPU 1.19s WALL ( 15 calls) newd : 1.66s CPU 2.34s WALL ( 15 calls) mix_rho : 0.41s CPU 1.58s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.72s WALL ( 3248 calls) cegterg : 191.62s CPU 194.03s WALL ( 1568 calls) Called by sum_band: sum_band:bec : 1.54s CPU 2.25s WALL ( 1568 calls) addusdens : 0.76s CPU 0.76s WALL ( 14 calls) Called by *egterg: h_psi : 104.21s CPU 108.38s WALL ( 5947 calls) s_psi : 8.10s CPU 8.37s WALL ( 5947 calls) g_psi : 0.19s CPU 0.24s WALL ( 4267 calls) cdiaghg : 46.16s CPU 48.96s WALL ( 5835 calls) cegterg:over : 15.58s CPU 14.25s WALL ( 4267 calls) cegterg:upda : 1.72s CPU 3.21s WALL ( 4267 calls) cegterg:last : 0.82s CPU 1.42s WALL ( 1568 calls) Called by h_psi: h_psi:vloc : 86.08s CPU 88.81s WALL ( 5947 calls) h_psi:vnl : 17.99s CPU 19.24s WALL ( 5947 calls) add_vuspsi : 4.34s CPU 6.56s WALL ( 5947 calls) General routines calbec : 18.28s CPU 16.50s WALL ( 7515 calls) fft : 0.80s CPU 2.49s WALL ( 449 calls) ffts : 0.07s CPU 0.69s WALL ( 116 calls) fftw : 98.16s CPU 99.79s WALL ( 823968 calls) interpolate : 0.11s CPU 0.77s WALL ( 116 calls) Parallel routines fft_scatter : 66.68s CPU 68.51s WALL ( 824533 calls) PWSCF : 4m 6.25s CPU 5m37.05s WALL This run was terminated on: 16:39:53 11Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=