Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 9:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 16 5 626 271 51 Max 30 17 6 629 287 54 Sum 1027 599 197 22591 10003 1883 bravais-lattice index = 14 lattice parameter (alat) = 6.5646 a.u. unit-cell volume = 229.9486 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.564615 celldm(2)= 1.000000 celldm(3)= 0.875802 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.372318 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.372318 0.928105 0.000000 ) a(3) = ( 0.000000 0.000000 0.875802 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.401160 -0.000000 ) b(2) = ( 0.000000 1.077464 -0.000000 ) b(3) = ( 0.000000 0.000000 1.141811 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 170 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1427263), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2854527), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4281790), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5709054), wk = 0.0019531 k( 6) = ( 0.0000000 0.1346830 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1346830 0.1427263), wk = 0.0078125 k( 8) = ( 0.0000000 0.1346830 0.2854527), wk = 0.0078125 k( 9) = ( 0.0000000 0.1346830 0.4281790), wk = 0.0078125 k( 10) = ( 0.0000000 0.1346830 -0.5709054), wk = 0.0039062 k( 11) = ( 0.0000000 0.2693661 -0.0000000), wk = 0.0039062 k( 12) = ( 0.0000000 0.2693661 0.1427263), wk = 0.0078125 k( 13) = ( 0.0000000 0.2693661 0.2854527), wk = 0.0078125 k( 14) = ( 0.0000000 0.2693661 0.4281790), wk = 0.0078125 k( 15) = ( 0.0000000 0.2693661 -0.5709054), wk = 0.0039062 k( 16) = ( 0.0000000 0.4040491 -0.0000000), wk = 0.0039062 k( 17) = ( 0.0000000 0.4040491 0.1427263), wk = 0.0078125 k( 18) = ( 0.0000000 0.4040491 0.2854527), wk = 0.0078125 k( 19) = ( 0.0000000 0.4040491 0.4281790), wk = 0.0078125 k( 20) = ( 0.0000000 0.4040491 -0.5709054), wk = 0.0039062 k( 21) = ( 0.0000000 -0.5387321 0.0000000), wk = 0.0019531 k( 22) = ( 0.0000000 -0.5387321 0.1427263), wk = 0.0039062 k( 23) = ( 0.0000000 -0.5387321 0.2854527), wk = 0.0039062 k( 24) = ( 0.0000000 -0.5387321 0.4281790), wk = 0.0039062 k( 25) = ( 0.0000000 -0.5387321 -0.5709054), wk = 0.0019531 k( 26) = ( 0.1250000 0.0501450 -0.0000000), wk = 0.0039062 k( 27) = ( 0.1250000 0.0501450 0.1427263), wk = 0.0078125 k( 28) = ( 0.1250000 0.0501450 0.2854527), wk = 0.0078125 k( 29) = ( 0.1250000 0.0501450 0.4281790), wk = 0.0078125 k( 30) = ( 0.1250000 0.0501450 -0.5709054), wk = 0.0039062 k( 31) = ( 0.1250000 0.1848280 -0.0000000), wk = 0.0039062 k( 32) = ( 0.1250000 0.1848280 0.1427263), wk = 0.0078125 k( 33) = ( 0.1250000 0.1848280 0.2854527), wk = 0.0078125 k( 34) = ( 0.1250000 0.1848280 0.4281790), wk = 0.0078125 k( 35) = ( 0.1250000 0.1848280 -0.5709054), wk = 0.0039062 k( 36) = ( 0.1250000 0.3195110 -0.0000000), wk = 0.0039062 k( 37) = ( 0.1250000 0.3195110 0.1427263), wk = 0.0078125 k( 38) = ( 0.1250000 0.3195110 0.2854527), wk = 0.0078125 k( 39) = ( 0.1250000 0.3195110 0.4281790), wk = 0.0078125 k( 40) = ( 0.1250000 0.3195110 -0.5709054), wk = 0.0039062 k( 41) = ( 0.1250000 0.4541940 -0.0000000), wk = 0.0039062 k( 42) = ( 0.1250000 0.4541940 0.1427263), wk = 0.0078125 k( 43) = ( 0.1250000 0.4541940 0.2854527), wk = 0.0078125 k( 44) = ( 0.1250000 0.4541940 0.4281790), wk = 0.0078125 k( 45) = ( 0.1250000 0.4541940 -0.5709054), wk = 0.0039062 k( 46) = ( 0.1250000 -0.4885871 0.0000000), wk = 0.0039062 k( 47) = ( 0.1250000 -0.4885871 0.1427263), wk = 0.0078125 k( 48) = ( 0.1250000 -0.4885871 0.2854527), wk = 0.0078125 k( 49) = ( 0.1250000 -0.4885871 0.4281790), wk = 0.0078125 k( 50) = ( 0.1250000 -0.4885871 -0.5709054), wk = 0.0039062 k( 51) = ( 0.1250000 -0.3539041 0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 -0.3539041 0.1427263), wk = 0.0078125 k( 53) = ( 0.1250000 -0.3539041 0.2854527), wk = 0.0078125 k( 54) = ( 0.1250000 -0.3539041 0.4281790), wk = 0.0078125 k( 55) = ( 0.1250000 -0.3539041 -0.5709054), wk = 0.0039062 k( 56) = ( 0.1250000 -0.2192211 0.0000000), wk = 0.0039062 k( 57) = ( 0.1250000 -0.2192211 0.1427263), wk = 0.0078125 k( 58) = ( 0.1250000 -0.2192211 0.2854527), wk = 0.0078125 k( 59) = ( 0.1250000 -0.2192211 0.4281790), wk = 0.0078125 k( 60) = ( 0.1250000 -0.2192211 -0.5709054), wk = 0.0039062 k( 61) = ( 0.1250000 -0.0845381 -0.0000000), wk = 0.0039062 k( 62) = ( 0.1250000 -0.0845381 0.1427263), wk = 0.0078125 k( 63) = ( 0.1250000 -0.0845381 0.2854527), wk = 0.0078125 k( 64) = ( 0.1250000 -0.0845381 0.4281790), wk = 0.0078125 k( 65) = ( 0.1250000 -0.0845381 -0.5709054), wk = 0.0039062 k( 66) = ( 0.2500000 0.1002899 -0.0000000), wk = 0.0039062 k( 67) = ( 0.2500000 0.1002899 0.1427263), wk = 0.0078125 k( 68) = ( 0.2500000 0.1002899 0.2854527), wk = 0.0078125 k( 69) = ( 0.2500000 0.1002899 0.4281790), wk = 0.0078125 k( 70) = ( 0.2500000 0.1002899 -0.5709054), wk = 0.0039062 k( 71) = ( 0.2500000 0.2349730 -0.0000000), wk = 0.0039062 k( 72) = ( 0.2500000 0.2349730 0.1427263), wk = 0.0078125 k( 73) = ( 0.2500000 0.2349730 0.2854527), wk = 0.0078125 k( 74) = ( 0.2500000 0.2349730 0.4281790), wk = 0.0078125 k( 75) = ( 0.2500000 0.2349730 -0.5709054), wk = 0.0039062 k( 76) = ( 0.2500000 0.3696560 -0.0000000), wk = 0.0039062 k( 77) = ( 0.2500000 0.3696560 0.1427263), wk = 0.0078125 k( 78) = ( 0.2500000 0.3696560 0.2854527), wk = 0.0078125 k( 79) = ( 0.2500000 0.3696560 0.4281790), wk = 0.0078125 k( 80) = ( 0.2500000 0.3696560 -0.5709054), wk = 0.0039062 k( 81) = ( 0.2500000 0.5043390 -0.0000000), wk = 0.0039062 k( 82) = ( 0.2500000 0.5043390 0.1427263), wk = 0.0078125 k( 83) = ( 0.2500000 0.5043390 0.2854527), wk = 0.0078125 k( 84) = ( 0.2500000 0.5043390 0.4281790), wk = 0.0078125 k( 85) = ( 0.2500000 0.5043390 -0.5709054), wk = 0.0039062 k( 86) = ( 0.2500000 -0.4384422 0.0000000), wk = 0.0039062 k( 87) = ( 0.2500000 -0.4384422 0.1427263), wk = 0.0078125 k( 88) = ( 0.2500000 -0.4384422 0.2854527), wk = 0.0078125 k( 89) = ( 0.2500000 -0.4384422 0.4281790), wk = 0.0078125 k( 90) = ( 0.2500000 -0.4384422 -0.5709054), wk = 0.0039062 k( 91) = ( 0.2500000 -0.3037591 0.0000000), wk = 0.0039062 k( 92) = ( 0.2500000 -0.3037591 0.1427263), wk = 0.0078125 k( 93) = ( 0.2500000 -0.3037591 0.2854527), wk = 0.0078125 k( 94) = ( 0.2500000 -0.3037591 0.4281790), wk = 0.0078125 k( 95) = ( 0.2500000 -0.3037591 -0.5709054), wk = 0.0039062 k( 96) = ( 0.2500000 -0.1690761 -0.0000000), wk = 0.0039062 k( 97) = ( 0.2500000 -0.1690761 0.1427263), wk = 0.0078125 k( 98) = ( 0.2500000 -0.1690761 0.2854527), wk = 0.0078125 k( 99) = ( 0.2500000 -0.1690761 0.4281790), wk = 0.0078125 k( 100) = ( 0.2500000 -0.1690761 -0.5709054), wk = 0.0039062 k( 101) = ( 0.2500000 -0.0343931 -0.0000000), wk = 0.0039062 k( 102) = ( 0.2500000 -0.0343931 0.1427263), wk = 0.0078125 k( 103) = ( 0.2500000 -0.0343931 0.2854527), wk = 0.0078125 k( 104) = ( 0.2500000 -0.0343931 0.4281790), wk = 0.0078125 k( 105) = ( 0.2500000 -0.0343931 -0.5709054), wk = 0.0039062 k( 106) = ( 0.3750000 0.1504349 -0.0000000), wk = 0.0039062 k( 107) = ( 0.3750000 0.1504349 0.1427263), wk = 0.0078125 k( 108) = ( 0.3750000 0.1504349 0.2854527), wk = 0.0078125 k( 109) = ( 0.3750000 0.1504349 0.4281790), wk = 0.0078125 k( 110) = ( 0.3750000 0.1504349 -0.5709054), wk = 0.0039062 k( 111) = ( 0.3750000 0.2851179 -0.0000000), wk = 0.0039062 k( 112) = ( 0.3750000 0.2851179 0.1427263), wk = 0.0078125 k( 113) = ( 0.3750000 0.2851179 0.2854527), wk = 0.0078125 k( 114) = ( 0.3750000 0.2851179 0.4281790), wk = 0.0078125 k( 115) = ( 0.3750000 0.2851179 -0.5709054), wk = 0.0039062 k( 116) = ( 0.3750000 0.4198009 -0.0000000), wk = 0.0039062 k( 117) = ( 0.3750000 0.4198009 0.1427263), wk = 0.0078125 k( 118) = ( 0.3750000 0.4198009 0.2854527), wk = 0.0078125 k( 119) = ( 0.3750000 0.4198009 0.4281790), wk = 0.0078125 k( 120) = ( 0.3750000 0.4198009 -0.5709054), wk = 0.0039062 k( 121) = ( 0.3750000 0.5544840 -0.0000000), wk = 0.0039062 k( 122) = ( 0.3750000 0.5544840 0.1427263), wk = 0.0078125 k( 123) = ( 0.3750000 0.5544840 0.2854527), wk = 0.0078125 k( 124) = ( 0.3750000 0.5544840 0.4281790), wk = 0.0078125 k( 125) = ( 0.3750000 0.5544840 -0.5709054), wk = 0.0039062 k( 126) = ( 0.3750000 -0.3882972 0.0000000), wk = 0.0039062 k( 127) = ( 0.3750000 -0.3882972 0.1427263), wk = 0.0078125 k( 128) = ( 0.3750000 -0.3882972 0.2854527), wk = 0.0078125 k( 129) = ( 0.3750000 -0.3882972 0.4281790), wk = 0.0078125 k( 130) = ( 0.3750000 -0.3882972 -0.5709054), wk = 0.0039062 k( 131) = ( 0.3750000 -0.2536142 -0.0000000), wk = 0.0039062 k( 132) = ( 0.3750000 -0.2536142 0.1427263), wk = 0.0078125 k( 133) = ( 0.3750000 -0.2536142 0.2854527), wk = 0.0078125 k( 134) = ( 0.3750000 -0.2536142 0.4281790), wk = 0.0078125 k( 135) = ( 0.3750000 -0.2536142 -0.5709054), wk = 0.0039062 k( 136) = ( 0.3750000 -0.1189312 -0.0000000), wk = 0.0039062 k( 137) = ( 0.3750000 -0.1189312 0.1427263), wk = 0.0078125 k( 138) = ( 0.3750000 -0.1189312 0.2854527), wk = 0.0078125 k( 139) = ( 0.3750000 -0.1189312 0.4281790), wk = 0.0078125 k( 140) = ( 0.3750000 -0.1189312 -0.5709054), wk = 0.0039062 k( 141) = ( 0.3750000 0.0157519 -0.0000000), wk = 0.0039062 k( 142) = ( 0.3750000 0.0157519 0.1427263), wk = 0.0078125 k( 143) = ( 0.3750000 0.0157519 0.2854527), wk = 0.0078125 k( 144) = ( 0.3750000 0.0157519 0.4281790), wk = 0.0078125 k( 145) = ( 0.3750000 0.0157519 -0.5709054), wk = 0.0039062 k( 146) = ( -0.5000000 -0.2005799 0.0000000), wk = 0.0019531 k( 147) = ( -0.5000000 -0.2005799 0.1427263), wk = 0.0039062 k( 148) = ( -0.5000000 -0.2005799 0.2854527), wk = 0.0039062 k( 149) = ( -0.5000000 -0.2005799 0.4281790), wk = 0.0039062 k( 150) = ( -0.5000000 -0.2005799 -0.5709054), wk = 0.0019531 k( 151) = ( -0.5000000 -0.0658968 0.0000000), wk = 0.0039062 k( 152) = ( -0.5000000 -0.0658968 0.1427263), wk = 0.0078125 k( 153) = ( -0.5000000 -0.0658968 0.2854527), wk = 0.0078125 k( 154) = ( -0.5000000 -0.0658968 0.4281790), wk = 0.0078125 k( 155) = ( -0.5000000 -0.0658968 -0.5709054), wk = 0.0039062 k( 156) = ( -0.5000000 0.0687862 0.0000000), wk = 0.0039062 k( 157) = ( -0.5000000 0.0687862 0.1427263), wk = 0.0078125 k( 158) = ( -0.5000000 0.0687862 0.2854527), wk = 0.0078125 k( 159) = ( -0.5000000 0.0687862 0.4281790), wk = 0.0078125 k( 160) = ( -0.5000000 0.0687862 -0.5709054), wk = 0.0039062 k( 161) = ( -0.5000000 0.2034692 0.0000000), wk = 0.0039062 k( 162) = ( -0.5000000 0.2034692 0.1427263), wk = 0.0078125 k( 163) = ( -0.5000000 0.2034692 0.2854527), wk = 0.0078125 k( 164) = ( -0.5000000 0.2034692 0.4281790), wk = 0.0078125 k( 165) = ( -0.5000000 0.2034692 -0.5709054), wk = 0.0039062 k( 166) = ( -0.5000000 -0.7393120 0.0000000), wk = 0.0019531 k( 167) = ( -0.5000000 -0.7393120 0.1427263), wk = 0.0039062 k( 168) = ( -0.5000000 -0.7393120 0.2854527), wk = 0.0039062 k( 169) = ( -0.5000000 -0.7393120 0.4281790), wk = 0.0039062 k( 170) = ( -0.5000000 -0.7393120 -0.5709054), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0078125 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0078125 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0078125 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0039062 k( 12) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0078125 k( 13) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0078125 k( 14) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0078125 k( 15) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 16) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0039062 k( 17) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0078125 k( 18) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0078125 k( 19) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0078125 k( 20) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 21) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 22) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 23) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 24) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 25) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 26) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0039062 k( 27) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0078125 k( 28) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0078125 k( 29) = ( 0.1250000 0.0000000 0.3750000), wk = 0.0078125 k( 30) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0039062 k( 31) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0039062 k( 32) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0078125 k( 33) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0078125 k( 34) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0078125 k( 35) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 36) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0039062 k( 37) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0078125 k( 38) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0078125 k( 39) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0078125 k( 40) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 41) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0039062 k( 42) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0078125 k( 43) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0078125 k( 44) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0078125 k( 45) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 46) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0039062 k( 47) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0078125 k( 48) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0078125 k( 49) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0078125 k( 50) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 51) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0078125 k( 53) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0078125 k( 54) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0078125 k( 55) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0039062 k( 57) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0078125 k( 58) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0078125 k( 59) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0078125 k( 60) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 61) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0039062 k( 62) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0078125 k( 63) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0078125 k( 64) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0078125 k( 65) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 66) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0039062 k( 67) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0078125 k( 68) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0078125 k( 69) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0078125 k( 70) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0039062 k( 71) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0039062 k( 72) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0078125 k( 73) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0078125 k( 74) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0078125 k( 75) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 76) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0039062 k( 77) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0078125 k( 78) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0078125 k( 79) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0078125 k( 80) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 81) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0039062 k( 82) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0078125 k( 83) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0078125 k( 84) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0078125 k( 85) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 86) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0039062 k( 87) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0078125 k( 88) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0078125 k( 89) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0078125 k( 90) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 91) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0039062 k( 92) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0078125 k( 93) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0078125 k( 94) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0078125 k( 95) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0039062 k( 97) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0078125 k( 98) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0078125 k( 99) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0078125 k( 100) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 101) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0039062 k( 102) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0078125 k( 103) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0078125 k( 104) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0078125 k( 105) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062 k( 106) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0039062 k( 107) = ( 0.3750000 -0.0000000 0.1250000), wk = 0.0078125 k( 108) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0078125 k( 109) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0078125 k( 110) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0039062 k( 111) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0039062 k( 112) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0078125 k( 113) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0078125 k( 114) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0078125 k( 115) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 116) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0039062 k( 117) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0078125 k( 118) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0078125 k( 119) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0078125 k( 120) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 121) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0039062 k( 122) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0078125 k( 123) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0078125 k( 124) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0078125 k( 125) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 126) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0039062 k( 127) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0078125 k( 128) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0078125 k( 129) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0078125 k( 130) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 131) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0039062 k( 132) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0078125 k( 133) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0078125 k( 134) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0078125 k( 135) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0039062 k( 137) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0078125 k( 138) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0078125 k( 139) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0078125 k( 140) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 141) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0039062 k( 142) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0078125 k( 143) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0078125 k( 144) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0078125 k( 145) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 146) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0019531 k( 147) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 148) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 149) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 150) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 151) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0039062 k( 152) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0078125 k( 153) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0078125 k( 154) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0078125 k( 155) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 156) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0039062 k( 157) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0078125 k( 158) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0078125 k( 159) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0078125 k( 160) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 161) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0039062 k( 162) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0078125 k( 163) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0078125 k( 164) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0078125 k( 165) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 166) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0019531 k( 167) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 168) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 169) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 170) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 22591 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 10003 G-vectors FFT dimensions: ( 30, 30, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 84, 30) NL pseudopotentials 0.04 Mb ( 42, 63) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 628) G-vector shells 0.00 Mb ( 320) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 84, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 63, 2, 30) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 21.98296, renormalised to 22.00000 Starting wfc are 26 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.9 secs per-process dynamical memory: 25.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 10.1 secs total energy = -127.39118598 Ry Harris-Foulkes estimate = -127.64822897 Ry estimated scf accuracy < 0.37257136 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 3.8 total cpu time spent up to now is 16.4 secs total energy = -127.46830471 Ry Harris-Foulkes estimate = -127.64290829 Ry estimated scf accuracy < 0.34004937 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 2.3 total cpu time spent up to now is 20.6 secs total energy = -127.53394687 Ry Harris-Foulkes estimate = -127.53538180 Ry estimated scf accuracy < 0.00458330 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.08E-05, avg # of iterations = 5.2 total cpu time spent up to now is 28.9 secs total energy = -127.55438153 Ry Harris-Foulkes estimate = -127.56170358 Ry estimated scf accuracy < 0.01866941 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 3.3 total cpu time spent up to now is 34.7 secs total energy = -127.55592332 Ry Harris-Foulkes estimate = -127.55645570 Ry estimated scf accuracy < 0.00105029 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-06, avg # of iterations = 3.4 total cpu time spent up to now is 39.6 secs total energy = -127.55611642 Ry Harris-Foulkes estimate = -127.55611752 Ry estimated scf accuracy < 0.00000469 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 5.0 total cpu time spent up to now is 48.0 secs total energy = -127.55617406 Ry Harris-Foulkes estimate = -127.55618286 Ry estimated scf accuracy < 0.00002652 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 3.1 total cpu time spent up to now is 53.5 secs total energy = -127.55617427 Ry Harris-Foulkes estimate = -127.55617610 Ry estimated scf accuracy < 0.00000345 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 2.8 total cpu time spent up to now is 58.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1275 PWs) bands (ev): -12.6648 -12.6648 -7.0742 -7.0742 0.3211 0.3211 2.3580 2.3580 4.1928 4.1928 4.9209 4.9209 7.0070 7.0070 11.0350 11.0350 11.1020 11.1020 12.0996 12.0996 14.7050 14.7050 15.8686 15.8686 20.2419 20.2419 21.9104 21.9104 22.9266 22.9266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1427 ( 1263 PWs) bands (ev): -12.5078 -12.5078 -7.2059 -7.2059 0.3620 0.3620 2.3649 2.3649 4.0444 4.0444 4.7313 4.7313 7.1664 7.1664 10.6661 10.6661 11.1586 11.1586 11.7012 11.7012 14.4875 14.4875 16.8913 16.8913 19.7306 19.7306 21.4399 21.4399 22.8102 22.8102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2855 ( 1231 PWs) bands (ev): -12.0707 -12.0707 -7.6032 -7.6032 0.4631 0.4631 2.1158 2.1158 3.7765 3.7765 4.8780 4.8780 7.4381 7.4381 9.7182 9.7182 10.7318 10.7318 11.4871 11.4871 13.9962 13.9962 18.5651 18.5651 19.2074 19.2074 20.3707 20.3707 22.3526 22.3526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4282 ( 1236 PWs) bands (ev): -11.4937 -11.4937 -8.1731 -8.1731 0.5682 0.5682 1.6348 1.6348 3.9733 3.9733 5.2191 5.2191 7.7200 7.7200 8.8168 8.8168 9.6855 9.6855 11.8728 11.8728 13.5456 13.5456 17.4920 17.4920 19.3446 19.3446 20.6835 20.6835 22.9673 22.9673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5709 ( 1228 PWs) bands (ev): -11.1699 -11.1699 -8.5040 -8.5040 0.6131 0.6131 1.4351 1.4351 4.1278 4.1278 5.4163 5.4163 7.9475 7.9475 8.3500 8.3500 9.1976 9.1976 12.0563 12.0563 13.3698 13.3698 17.0681 17.0681 18.9186 18.9186 20.7022 20.7022 24.0138 24.0138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1347-0.0000 ( 1253 PWs) bands (ev): -12.5562 -12.5562 -7.2408 -7.2408 0.1693 0.1693 2.3831 2.3831 4.0678 4.0678 4.8536 4.8536 7.4244 7.4244 10.8744 10.8744 11.3378 11.3378 11.9425 11.9425 14.6339 14.6339 16.1777 16.1777 19.9717 19.9717 21.7166 21.7166 23.1565 23.1565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1347 0.1427 ( 1255 PWs) bands (ev): -12.4025 -12.4025 -7.3421 -7.3421 0.1987 0.1987 2.3162 2.3162 4.0216 4.0216 4.6078 4.6078 7.5426 7.5426 10.2646 10.2646 11.4177 11.4177 11.9270 11.9270 14.3823 14.3823 17.1892 17.1892 19.5477 19.5477 21.4433 21.4433 23.0101 23.0101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1347 0.2855 ( 1244 PWs) bands (ev): -11.9770 -11.9770 -7.6612 -7.6612 0.2551 0.2551 1.9841 1.9841 3.7678 3.7678 4.6887 4.6887 7.7253 7.7253 9.3512 9.3512 11.0477 11.0477 11.9483 11.9483 13.8168 13.8168 18.5968 18.5968 19.4848 19.4848 20.7607 20.7607 22.6087 22.6087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1347 0.4282 ( 1241 PWs) bands (ev): -11.4225 -11.4225 -8.1423 -8.1423 0.2723 0.2723 1.5815 1.5815 3.7265 3.7265 4.9643 4.9643 7.8568 7.8568 8.8685 8.8685 10.1350 10.1350 12.1590 12.1590 13.2931 13.2931 17.8032 17.8032 19.8998 19.8998 21.0947 21.0947 23.1130 23.1130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1347-0.5709 ( 1234 PWs) bands (ev): -11.1179 -11.1179 -8.4275 -8.4275 0.2602 0.2602 1.4462 1.4462 3.7407 3.7407 5.0936 5.0936 7.8837 7.8837 9.0129 9.0129 9.4447 9.4447 12.2618 12.2618 13.0823 13.0823 17.5295 17.5295 19.5469 19.5469 21.1270 21.1270 23.8796 23.8796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2694-0.0000 ( 1264 PWs) bands (ev): -12.2622 -12.2622 -7.6784 -7.6784 -0.1617 -0.1617 2.3195 2.3195 3.8762 3.8762 5.0560 5.0560 8.2283 8.2283 10.3516 10.3516 10.7690 10.7690 12.7333 12.7333 14.4701 14.4701 16.8865 16.8865 19.6272 19.6272 21.1233 21.1233 24.0510 24.0511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2694 0.1427 ( 1256 PWs) bands (ev): -12.1188 -12.1188 -7.7087 -7.7087 -0.1578 -0.1578 2.2096 2.2096 3.7283 3.7283 4.7864 4.7864 8.2687 8.2687 9.6080 9.6080 11.3216 11.3216 12.7777 12.7777 14.1451 14.1451 17.8350 17.8350 19.4590 19.4590 21.1986 21.1986 23.7092 23.7092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2694 0.2855 ( 1248 PWs) bands (ev): -11.7282 -11.7282 -7.8333 -7.8333 -0.2012 -0.2012 1.8025 1.8025 3.4147 3.4147 4.5298 4.5298 8.1750 8.1750 9.1597 9.1597 11.4129 11.4129 12.8051 12.8051 13.4541 13.4541 18.9181 18.9181 20.0183 20.0183 21.5764 21.5764 23.0887 23.0887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2694 0.4282 ( 1245 PWs) bands (ev): -11.2402 -11.2402 -8.0729 -8.0729 -0.3575 -0.3575 1.4413 1.4413 3.0456 3.0456 4.6361 4.6361 7.8600 7.8600 9.4236 9.4236 10.9121 10.9121 12.6831 12.6831 12.9497 12.9497 18.6491 18.6491 20.8028 20.8028 22.4313 22.4313 22.8427 22.8427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2694-0.5709 ( 1244 PWs) bands (ev): -10.9882 -10.9882 -8.2299 -8.2299 -0.4585 -0.4585 1.3524 1.3524 2.8517 2.8517 4.7677 4.7677 7.6846 7.6846 9.9980 9.9980 10.2402 10.2402 12.5104 12.5104 12.8737 12.8737 18.5841 18.5841 20.8686 20.8686 22.3726 22.3726 22.6438 22.6438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4040-0.0000 ( 1256 PWs) bands (ev): -11.9013 -11.9013 -8.1870 -8.1870 -0.4446 -0.4446 2.0683 2.0683 4.0215 4.0215 5.4361 5.4361 8.9259 8.9259 9.7757 9.7757 9.8951 9.8951 13.7935 13.7935 14.3177 14.3177 17.3598 17.3598 19.1366 19.1366 21.3606 21.3606 24.7090 24.7091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4040 0.1427 ( 1257 PWs) bands (ev): -11.7738 -11.7738 -8.1475 -8.1475 -0.4594 -0.4594 2.0144 2.0144 3.7268 3.7268 4.8874 4.8874 8.8385 8.8385 9.3953 9.3953 10.6950 10.6950 13.7042 13.7042 13.9770 13.9770 18.2390 18.2390 19.3021 19.3021 21.6692 21.6692 24.2260 24.2260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4040 0.2855 ( 1259 PWs) bands (ev): -11.4360 -11.4360 -8.0646 -8.0646 -0.5820 -0.5820 1.6747 1.6747 3.0736 3.0736 4.2910 4.2910 8.3423 8.3423 9.7313 9.7313 11.2712 11.2712 12.9982 12.9982 13.7490 13.7490 19.3727 19.3727 20.2267 20.2267 22.7691 22.7691 23.1573 23.1573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4040 0.4282 ( 1257 PWs) bands (ev): -11.0401 -11.0401 -8.0139 -8.0139 -0.9032 -0.9032 1.2667 1.2667 2.4306 2.4306 4.4007 4.4007 7.7540 7.7540 10.2989 10.2989 11.3748 11.3748 12.2922 12.2922 13.6130 13.6130 19.5170 19.5170 21.3532 21.3532 22.0301 22.0301 23.2766 23.2767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4040-0.5709 ( 1248 PWs) bands (ev): -10.8517 -10.8517 -8.0100 -8.0100 -1.1059 -1.1059 1.1467 1.1467 2.1662 2.1662 4.5883 4.5883 7.4470 7.4470 10.7329 10.7329 11.1719 11.1719 12.0321 12.0321 13.5538 13.5538 19.5631 19.5631 21.5701 21.5701 21.8065 21.8065 23.1894 23.1894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5387 0.0000 ( 1268 PWs) bands (ev): -11.7200 -11.7200 -8.4306 -8.4306 -0.5491 -0.5491 1.9352 1.9352 4.1572 4.1572 5.6446 5.6446 9.3150 9.3150 9.3650 9.3650 9.5244 9.5244 14.2471 14.2471 14.3181 14.3181 17.4147 17.4147 18.8086 18.8086 21.8719 21.8719 24.5411 24.5411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5387 0.1427 ( 1262 PWs) bands (ev): -11.6024 -11.6024 -8.3608 -8.3608 -0.5694 -0.5694 1.9033 1.9033 3.8646 3.8646 4.8164 4.8164 8.9638 8.9638 9.8655 9.8655 9.9877 9.9877 13.7885 13.7885 14.2533 14.2533 18.3303 18.3303 19.0811 19.0811 22.3129 22.3129 24.0086 24.0086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5387 0.2855 ( 1254 PWs) bands (ev): -11.2963 -11.2963 -8.1840 -8.1840 -0.7179 -0.7179 1.6148 1.6148 2.9897 2.9897 4.1271 4.1271 8.3876 8.3876 10.4785 10.4785 10.7093 10.7093 12.8780 12.8780 14.1004 14.1004 19.5204 19.5204 20.2866 20.2866 23.0161 23.0161 23.5282 23.5282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5387 0.4282 ( 1248 PWs) bands (ev): -10.9509 -10.9509 -7.9940 -7.9940 -1.1097 -1.1097 1.1725 1.1725 2.2145 2.2145 4.3077 4.3077 7.7051 7.7051 10.9228 10.9228 11.3021 11.3021 12.1147 12.1147 13.9182 13.9182 19.8670 19.8670 21.6042 21.6042 21.6936 21.6936 23.0521 23.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5387-0.5709 ( 1248 PWs) bands (ev): -10.7930 -10.7930 -7.9107 -7.9107 -1.3655 -1.3655 1.0161 1.0161 1.9545 1.9545 4.5274 4.5274 7.3451 7.3451 11.0775 11.0775 11.5800 11.5800 11.8129 11.8129 13.8250 13.8250 19.9941 19.9941 21.0711 21.0711 22.1072 22.1072 22.9620 22.9620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0501-0.0000 ( 1253 PWs) bands (ev): -12.5562 -12.5562 -7.2408 -7.2408 0.1693 0.1693 2.3831 2.3831 4.0678 4.0678 4.8536 4.8536 7.4244 7.4244 10.8744 10.8744 11.3378 11.3378 11.9425 11.9425 14.6339 14.6339 16.1777 16.1777 19.9717 19.9717 21.7166 21.7166 23.1565 23.1565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0501 0.1427 ( 1255 PWs) bands (ev): -12.4025 -12.4025 -7.3421 -7.3421 0.1987 0.1987 2.3162 2.3162 4.0216 4.0216 4.6078 4.6078 7.5426 7.5426 10.2646 10.2646 11.4177 11.4177 11.9270 11.9270 14.3823 14.3823 17.1892 17.1892 19.5477 19.5477 21.4433 21.4433 23.0101 23.0101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0501 0.2855 ( 1244 PWs) bands (ev): -11.9770 -11.9770 -7.6612 -7.6612 0.2551 0.2551 1.9841 1.9841 3.7678 3.7678 4.6887 4.6887 7.7253 7.7253 9.3512 9.3512 11.0477 11.0477 11.9483 11.9483 13.8168 13.8168 18.5968 18.5968 19.4848 19.4848 20.7607 20.7607 22.6087 22.6087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0501 0.4282 ( 1241 PWs) bands (ev): -11.4225 -11.4225 -8.1423 -8.1423 0.2723 0.2723 1.5815 1.5815 3.7265 3.7265 4.9643 4.9643 7.8568 7.8568 8.8685 8.8685 10.1350 10.1350 12.1590 12.1590 13.2931 13.2931 17.8032 17.8032 19.8998 19.8998 21.0947 21.0947 23.1130 23.1130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0501-0.5709 ( 1234 PWs) bands (ev): -11.1179 -11.1179 -8.4275 -8.4275 0.2602 0.2602 1.4462 1.4462 3.7407 3.7407 5.0936 5.0936 7.8837 7.8837 9.0129 9.0129 9.4447 9.4447 12.2618 12.2618 13.0823 13.0823 17.5295 17.5295 19.5469 19.5469 21.1270 21.1270 23.8796 23.8796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1848-0.0000 ( 1258 PWs) bands (ev): -12.3642 -12.3642 -7.5874 -7.5874 -0.1958 -0.1958 2.6963 2.6963 4.3843 4.3843 5.0704 5.0704 7.1760 7.1760 10.5039 10.5039 11.0308 11.0308 12.2721 12.2721 14.4814 14.4814 16.7285 16.7285 19.8790 19.8790 21.6062 21.6062 23.5342 23.5342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1848 0.1427 ( 1259 PWs) bands (ev): -12.2177 -12.2177 -7.6355 -7.6355 -0.1321 -0.1321 2.4349 2.4349 4.1533 4.1533 4.8874 4.8874 7.3824 7.3824 9.8701 9.8701 11.4861 11.4861 12.2958 12.2958 14.2023 14.2023 17.6966 17.6966 19.4837 19.4837 21.5348 21.5348 23.3203 23.3203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1848 0.2855 ( 1241 PWs) bands (ev): -11.8166 -11.8166 -7.8110 -7.8110 0.0282 0.0282 1.6893 1.6893 3.7246 3.7246 4.7108 4.7108 7.7505 7.7505 9.3950 9.3950 11.5345 11.5345 12.3028 12.3028 13.6151 13.6151 18.6618 18.6618 19.8785 19.8785 21.2511 21.2511 22.9519 22.9519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1848 0.4282 ( 1242 PWs) bands (ev): -11.3090 -11.3090 -8.1168 -8.1168 0.2007 0.2007 0.9899 0.9899 3.3078 3.3078 4.6747 4.6747 8.0449 8.0449 9.5194 9.5194 11.0263 11.0263 12.2145 12.2145 13.1422 13.1422 18.0342 18.0342 20.8120 20.8120 21.1583 21.1583 22.6851 22.6851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1848-0.5709 ( 1238 PWs) bands (ev): -11.0422 -11.0422 -8.3095 -8.3095 0.2790 0.2790 0.7355 0.7355 3.1097 3.1097 4.6871 4.6871 8.1409 8.1409 9.9816 9.9816 10.4297 10.4297 12.1454 12.1454 12.9756 12.9756 17.8366 17.8366 20.5886 20.5886 21.2147 21.2147 22.5173 22.5173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3195-0.0000 ( 1255 PWs) bands (ev): -12.0337 -12.0337 -8.0364 -8.0364 -0.7002 -0.7002 2.7979 2.7979 4.4228 4.4228 5.3628 5.3628 7.6498 7.6498 9.9943 9.9943 10.2071 10.2071 13.3562 13.3562 14.2512 14.2512 17.5227 17.5227 19.8058 19.8058 21.1176 21.1176 23.9483 23.9483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3195 0.1427 ( 1256 PWs) bands (ev): -11.9006 -11.9006 -8.0196 -8.0196 -0.6289 -0.6289 2.5248 2.5248 4.0600 4.0600 4.9065 4.9065 7.8982 7.8982 9.6765 9.6765 10.8353 10.8353 13.2786 13.2786 13.9563 13.9563 18.4332 18.4332 19.5982 19.5982 21.3587 21.3587 23.8918 23.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3195 0.2855 ( 1240 PWs) bands (ev): -11.5445 -11.5445 -8.0053 -8.0053 -0.4656 -0.4656 1.6472 1.6472 3.3417 3.3417 4.4248 4.4248 8.1419 8.1419 9.8520 9.8520 11.3214 11.3214 12.9822 12.9822 13.4356 13.4356 19.0409 19.0409 20.4816 20.4816 22.0317 22.0317 23.2303 23.2303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3195 0.4282 ( 1247 PWs) bands (ev): -11.1179 -11.1179 -8.0524 -8.0524 -0.3750 -0.3750 0.8283 0.8283 2.6694 2.6694 4.2913 4.2913 8.2000 8.2000 10.3838 10.3838 11.3850 11.3850 12.6548 12.6548 13.0117 13.0117 18.6933 18.6933 21.4042 21.4042 21.9376 21.9376 22.5552 22.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3195-0.5709 ( 1244 PWs) bands (ev): -10.9093 -10.9093 -8.1028 -8.1028 -0.4150 -0.4150 0.6003 0.6003 2.3910 2.3910 4.2716 4.2716 8.2012 8.2012 10.8234 10.8234 11.1721 11.1721 12.6034 12.6034 12.7671 12.7671 18.5877 18.5877 21.3581 21.3581 21.6845 21.6845 22.4875 22.4875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4542-0.0000 ( 1254 PWs) bands (ev): -11.7384 -11.7384 -8.3604 -8.3604 -1.0376 -1.0376 2.5832 2.5832 4.3169 4.3169 5.6332 5.6332 8.3776 8.3776 9.6209 9.6209 9.7458 9.7458 14.0824 14.0824 14.1995 14.1995 17.7651 17.7651 19.6013 19.6013 21.2393 21.2393 24.1222 24.1223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4542 0.1427 ( 1258 PWs) bands (ev): -11.6195 -11.6195 -8.2980 -8.2980 -0.9758 -0.9758 2.3904 2.3904 3.9930 3.9930 4.8205 4.8205 8.5349 8.5349 9.8538 9.8538 10.0988 10.0988 13.6944 13.6944 14.1777 14.1777 18.6548 18.6548 19.5863 19.5863 21.7216 21.7216 24.2928 24.2928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4542 0.2855 ( 1251 PWs) bands (ev): -11.3091 -11.3091 -8.1436 -8.1436 -0.8652 -0.8652 1.6749 1.6749 2.9989 2.9989 4.2291 4.2291 8.3876 8.3876 10.4092 10.4092 10.7049 10.7049 13.0828 13.0828 13.9180 13.9180 19.3752 19.3752 20.6351 20.6351 23.0911 23.0911 23.3105 23.3105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4542 0.4282 ( 1253 PWs) bands (ev): -10.9567 -10.9567 -7.9857 -7.9857 -0.9283 -0.9283 0.9083 0.9083 2.2142 2.2142 4.1232 4.1232 8.1189 8.1189 10.8654 10.8654 11.1838 11.1838 12.6592 12.6592 13.5669 13.5669 19.2901 19.2901 21.6049 21.6049 21.9509 21.9509 23.9623 23.9623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4542-0.5709 ( 1256 PWs) bands (ev): -10.7947 -10.7947 -7.9202 -7.9202 -1.0735 -1.0735 0.7044 0.7044 1.9330 1.9330 4.1095 4.1095 7.9980 7.9980 11.0193 11.0193 11.3801 11.3801 12.5507 12.5507 13.3842 13.3842 19.2639 19.2639 21.0992 21.0992 22.2747 22.2747 23.9754 23.9765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4886 0.0000 ( 1255 PWs) bands (ev): -11.7269 -11.7269 -8.2887 -8.2887 -1.0705 -1.0705 2.2907 2.2907 4.0207 4.0207 5.5720 5.5720 9.0800 9.0800 9.6574 9.6574 9.8030 9.8030 14.0722 14.0722 14.3131 14.3131 17.6136 17.6136 19.0528 19.0528 21.7233 21.7233 24.1978 24.1980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4886 0.1427 ( 1255 PWs) bands (ev): -11.6071 -11.6071 -8.2301 -8.2301 -1.0240 -1.0240 2.1066 2.1066 3.8555 3.8555 4.8681 4.8681 8.7781 8.7781 9.5705 9.5705 10.5170 10.5170 13.6674 13.6674 14.3859 14.3859 18.4994 18.4994 19.2711 19.2711 22.0985 22.0985 24.0367 24.0368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4886 0.2855 ( 1255 PWs) bands (ev): -11.2937 -11.2937 -8.0870 -8.0870 -0.9731 -0.9731 1.5299 1.5299 3.1666 3.1666 4.1832 4.1832 8.3767 8.3767 9.7058 9.7058 11.1229 11.1229 13.0399 13.0399 14.2656 14.2656 19.4570 19.4570 20.6126 20.6126 22.9743 22.9743 23.1923 23.1924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4886 0.4282 ( 1254 PWs) bands (ev): -10.9364 -10.9364 -7.9449 -7.9449 -1.1301 -1.1301 1.0262 1.0262 2.3293 2.3293 4.1550 4.1550 7.9450 7.9450 10.1106 10.1106 11.2005 11.2005 12.5573 12.5573 14.0605 14.0605 19.7003 19.7003 21.8923 21.8923 22.0574 22.0574 23.0967 23.0967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4886-0.5709 ( 1262 PWs) bands (ev): -10.7713 -10.7713 -7.8882 -7.8882 -1.3006 -1.3006 0.9303 0.9303 1.9935 1.9935 4.1898 4.1898 7.7510 7.7510 10.4477 10.4477 11.0299 11.0299 12.3740 12.3740 13.9671 13.9671 19.7822 19.7822 21.6984 21.6984 22.3695 22.3695 23.0302 23.0302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3539 0.0000 ( 1245 PWs) bands (ev): -12.0059 -12.0059 -7.8476 -7.8476 -0.8032 -0.8032 2.1075 2.1075 3.6335 3.6335 5.2460 5.2460 9.2632 9.2632 10.1041 10.1041 10.4184 10.4184 13.6612 13.6612 14.2123 14.2123 17.1525 17.1525 19.1510 19.1510 21.6004 21.6004 23.6807 23.6807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3539 0.1427 ( 1252 PWs) bands (ev): -11.8711 -11.8711 -7.8430 -7.8430 -0.7751 -0.7751 1.9589 1.9589 3.6134 3.6134 4.8315 4.8315 8.9090 8.9090 9.4983 9.4983 11.0726 11.0726 13.5638 13.5638 14.0626 14.0626 18.0653 18.0653 19.4143 19.4143 21.7959 21.7959 23.2194 23.2194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3539 0.2855 ( 1251 PWs) bands (ev): -11.5090 -11.5090 -7.8638 -7.8638 -0.7756 -0.7756 1.5639 1.5639 3.4122 3.4122 4.2928 4.2928 8.2577 8.2577 9.2155 9.2155 11.1910 11.1910 13.0790 13.0790 13.9755 13.9755 19.4269 19.4269 20.4813 20.4813 22.4334 22.4334 22.8122 22.8122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3539 0.4282 ( 1251 PWs) bands (ev): -11.0714 -11.0714 -7.9577 -7.9577 -0.9407 -0.9407 1.3279 1.3279 2.8466 2.8466 4.3256 4.3256 7.8066 7.8066 9.2492 9.2492 10.7193 10.7193 12.6010 12.6010 13.9229 13.9229 19.8333 19.8333 21.3914 21.3914 22.5422 22.5422 22.8924 22.8924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3539-0.5709 ( 1256 PWs) bands (ev): -10.8552 -10.8552 -8.0329 -8.0329 -1.0683 -1.0683 1.3416 1.3416 2.5306 2.5306 4.4239 4.4239 7.6049 7.6049 9.5196 9.5196 10.2581 10.2581 12.4113 12.4113 13.8995 13.8995 19.9543 19.9543 21.8108 21.8108 22.2292 22.2292 22.9420 22.9420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2192 0.0000 ( 1254 PWs) bands (ev): -12.3372 -12.3372 -7.3741 -7.3741 -0.3383 -0.3383 2.0491 2.0491 3.4823 3.4823 4.9186 4.9186 8.8306 8.8306 10.6255 10.6255 11.1266 11.1266 12.8246 12.8246 14.4295 14.4295 16.6031 16.6031 19.3142 19.3142 21.6755 21.6755 22.8421 22.8421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2192 0.1427 ( 1245 PWs) bands (ev): -12.1893 -12.1893 -7.4409 -7.4409 -0.3283 -0.3283 2.0214 2.0214 3.5466 3.5466 4.5699 4.5699 8.7310 8.7310 9.9629 9.9629 11.2095 11.2095 12.8657 12.8657 14.1330 14.1330 17.6162 17.6162 19.3873 19.3873 21.7117 21.7117 22.6638 22.6638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2192 0.2855 ( 1247 PWs) bands (ev): -11.7832 -11.7832 -7.6653 -7.6653 -0.3576 -0.3576 1.8889 1.8889 3.5861 3.5861 4.2557 4.2557 8.3071 8.3071 9.1913 9.1913 10.7338 10.7338 12.9355 12.9355 13.5495 13.5495 19.1281 19.1281 20.2221 20.2221 21.4589 21.4589 22.8674 22.8674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2192 0.4282 ( 1243 PWs) bands (ev): -11.2657 -11.2657 -8.0274 -8.0274 -0.4857 -0.4857 1.7821 1.7821 3.4429 3.4429 4.4948 4.4948 7.8005 7.8005 8.8103 8.8103 9.8906 9.8906 12.8286 12.8286 13.2837 13.2837 19.1269 19.1269 20.7635 20.7635 22.7750 22.7750 22.9535 22.9535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2192-0.5709 ( 1258 PWs) bands (ev): -10.9909 -10.9909 -8.2477 -8.2477 -0.5673 -0.5673 1.7837 1.7837 3.3553 3.3553 4.6829 4.6829 7.6008 7.6008 8.8002 8.8002 9.3622 9.3622 12.6794 12.6794 13.3078 13.3078 19.0992 19.0992 20.6326 20.6326 22.7426 22.7426 22.8764 22.8764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0845-0.0000 ( 1252 PWs) bands (ev): -12.5453 -12.5453 -7.1450 -7.1450 0.0973 0.0973 2.1216 2.1216 3.6872 3.6872 4.7681 4.7681 8.1220 8.1220 10.9087 10.9087 11.2459 11.2459 12.3676 12.3676 14.6082 14.6082 16.1842 16.1842 19.5720 19.5720 22.1742 22.1742 22.3273 22.3273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0845 0.1427 ( 1246 PWs) bands (ev): -12.3911 -12.3911 -7.2564 -7.2564 0.1012 0.1012 2.1709 2.1709 3.7830 3.7830 4.3809 4.3809 8.1474 8.1474 10.5150 10.5150 11.0555 11.0555 12.2201 12.2201 14.3359 14.3359 17.2269 17.2269 19.3810 19.3810 21.7597 21.7597 22.5682 22.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0845 0.2855 ( 1239 PWs) bands (ev): -11.9637 -11.9637 -7.6002 -7.6002 0.0777 0.0777 2.1488 2.1488 3.7499 3.7499 4.2645 4.2645 8.0761 8.0761 9.6643 9.6643 10.2869 10.2869 12.2609 12.2609 13.7335 13.7335 18.8114 18.8114 19.6804 19.6804 20.8170 20.8170 22.6657 22.6657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0845 0.4282 ( 1245 PWs) bands (ev): -11.4054 -11.4054 -8.1068 -8.1068 -0.0065 -0.0065 1.9603 1.9603 3.8348 3.8348 4.6994 4.6994 7.8481 7.8481 8.9878 8.9878 9.2601 9.2601 12.5362 12.5362 13.1910 13.1910 18.2523 18.2523 19.9270 19.9270 21.6432 21.6432 23.0787 23.0787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0845-0.5709 ( 1256 PWs) bands (ev): -11.0974 -11.0974 -8.4037 -8.4037 -0.0605 -0.0605 1.8822 1.8822 3.9548 3.9548 4.9619 4.9619 7.7025 7.7025 8.7402 8.7402 8.7730 8.7730 12.6849 12.6849 12.9805 12.9805 18.0226 18.0226 19.5575 19.5575 21.7588 21.7588 23.7787 23.7788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1003-0.0000 ( 1264 PWs) bands (ev): -12.2622 -12.2622 -7.6784 -7.6784 -0.1617 -0.1617 2.3195 2.3195 3.8762 3.8762 5.0560 5.0560 8.2283 8.2283 10.3516 10.3516 10.7690 10.7690 12.7333 12.7333 14.4701 14.4701 16.8865 16.8865 19.6272 19.6272 21.1233 21.1233 24.0510 24.0510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1003 0.1427 ( 1256 PWs) bands (ev): -12.1188 -12.1188 -7.7087 -7.7087 -0.1578 -0.1578 2.2096 2.2096 3.7283 3.7283 4.7864 4.7864 8.2687 8.2687 9.6080 9.6080 11.3216 11.3216 12.7777 12.7777 14.1451 14.1451 17.8350 17.8350 19.4590 19.4590 21.1986 21.1986 23.7092 23.7092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1003 0.2855 ( 1248 PWs) bands (ev): -11.7282 -11.7282 -7.8333 -7.8333 -0.2012 -0.2012 1.8025 1.8025 3.4147 3.4147 4.5298 4.5298 8.1750 8.1750 9.1597 9.1597 11.4129 11.4129 12.8051 12.8051 13.4541 13.4541 18.9181 18.9181 20.0183 20.0183 21.5764 21.5764 23.0887 23.0887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1003 0.4282 ( 1245 PWs) bands (ev): -11.2402 -11.2402 -8.0729 -8.0729 -0.3575 -0.3575 1.4413 1.4413 3.0456 3.0456 4.6361 4.6361 7.8600 7.8600 9.4236 9.4236 10.9121 10.9121 12.6831 12.6831 12.9497 12.9497 18.6491 18.6491 20.8028 20.8028 22.4313 22.4313 22.8427 22.8427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1003-0.5709 ( 1244 PWs) bands (ev): -10.9882 -10.9882 -8.2299 -8.2299 -0.4585 -0.4585 1.3524 1.3524 2.8517 2.8517 4.7677 4.7677 7.6846 7.6846 9.9980 9.9980 10.2402 10.2402 12.5104 12.5104 12.8737 12.8737 18.5841 18.5841 20.8686 20.8686 22.3726 22.3726 22.6438 22.6438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2350-0.0000 ( 1255 PWs) bands (ev): -12.0337 -12.0337 -8.0364 -8.0364 -0.7002 -0.7002 2.7979 2.7979 4.4228 4.4228 5.3628 5.3628 7.6498 7.6498 9.9943 9.9943 10.2071 10.2071 13.3562 13.3562 14.2512 14.2512 17.5227 17.5227 19.8058 19.8058 21.1176 21.1176 23.9483 23.9483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2350 0.1427 ( 1256 PWs) bands (ev): -11.9006 -11.9006 -8.0196 -8.0196 -0.6289 -0.6289 2.5248 2.5248 4.0600 4.0600 4.9065 4.9065 7.8982 7.8982 9.6765 9.6765 10.8353 10.8353 13.2786 13.2786 13.9563 13.9563 18.4332 18.4332 19.5982 19.5982 21.3587 21.3587 23.8918 23.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2350 0.2855 ( 1240 PWs) bands (ev): -11.5445 -11.5445 -8.0053 -8.0053 -0.4656 -0.4656 1.6472 1.6472 3.3417 3.3417 4.4248 4.4248 8.1419 8.1419 9.8520 9.8520 11.3214 11.3214 12.9822 12.9822 13.4356 13.4356 19.0409 19.0409 20.4816 20.4816 22.0317 22.0317 23.2303 23.2303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2350 0.4282 ( 1247 PWs) bands (ev): -11.1179 -11.1179 -8.0524 -8.0524 -0.3750 -0.3750 0.8283 0.8283 2.6694 2.6694 4.2913 4.2913 8.2000 8.2000 10.3838 10.3838 11.3850 11.3850 12.6548 12.6548 13.0117 13.0117 18.6933 18.6933 21.4042 21.4042 21.9376 21.9376 22.5552 22.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2350-0.5709 ( 1244 PWs) bands (ev): -10.9093 -10.9093 -8.1028 -8.1028 -0.4150 -0.4150 0.6003 0.6003 2.3910 2.3910 4.2716 4.2716 8.2012 8.2012 10.8234 10.8234 11.1721 11.1721 12.6034 12.6034 12.7671 12.7671 18.5877 18.5877 21.3581 21.3581 21.6845 21.6845 22.4875 22.4875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3697-0.0000 ( 1260 PWs) bands (ev): -11.7563 -11.7563 -8.2886 -8.2886 -1.4050 -1.4050 3.0520 3.0520 4.6652 4.6652 5.6351 5.6351 7.5984 7.5984 9.7260 9.7260 9.8274 9.8274 13.9150 13.9150 14.1171 14.1171 18.3162 18.3162 19.8072 19.8072 21.5936 21.5936 22.7659 22.7659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3697 0.1427 ( 1253 PWs) bands (ev): -11.6362 -11.6362 -8.2341 -8.2341 -1.2939 -1.2939 2.7204 2.7204 4.4136 4.4136 4.6415 4.6415 8.0637 8.0637 9.9324 9.9324 10.1619 10.1619 13.4562 13.4562 14.2117 14.2117 19.2757 19.2757 19.7129 19.7129 21.8076 21.8076 22.9719 22.9719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3697 0.2855 ( 1242 PWs) bands (ev): -11.3217 -11.3217 -8.1030 -8.1030 -0.9990 -0.9990 1.6574 1.6574 3.2250 3.2250 4.1384 4.1384 8.4444 8.4444 10.3862 10.3862 10.7566 10.7566 12.8893 12.8893 13.9971 13.9971 19.3355 19.3355 21.4051 21.4051 22.4512 22.4512 23.1691 23.1691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3697 0.4282 ( 1249 PWs) bands (ev): -10.9625 -10.9625 -7.9774 -7.9774 -0.6485 -0.6485 0.4697 0.4697 2.4245 2.4245 3.7887 3.7887 8.6446 8.6446 10.8200 10.8200 11.1835 11.1835 12.6757 12.6757 13.5172 13.5172 18.9735 18.9735 21.5421 21.5421 22.5856 22.5856 23.1162 23.1162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3697-0.5709 ( 1260 PWs) bands (ev): -10.7963 -10.7963 -7.9295 -7.9295 -0.4694 -0.4694 -0.0226 -0.0226 2.1359 2.1359 3.6300 3.6300 8.7133 8.7133 10.9953 10.9953 11.3423 11.3423 12.8041 12.8041 13.1202 13.1202 18.8462 18.8462 21.0343 21.0343 22.6182 22.6182 23.3879 23.3879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5043-0.0000 ( 1256 PWs) bands (ev): -11.6191 -11.6191 -8.2682 -8.2682 -1.8718 -1.8718 2.8503 2.8503 4.3930 4.3930 5.6982 5.6982 8.2516 8.2516 9.7029 9.7029 9.8966 9.8966 13.6751 13.6751 14.5529 14.5529 18.3077 18.3077 19.9715 19.9715 21.4263 21.4263 22.9202 22.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5043 0.1427 ( 1256 PWs) bands (ev): -11.5039 -11.5039 -8.2056 -8.2056 -1.7523 -1.7523 2.5592 2.5592 4.1506 4.1506 4.8341 4.8341 8.5060 8.5060 9.4259 9.4259 10.5363 10.5363 13.3799 13.3799 14.6296 14.6296 19.2328 19.2328 19.9276 19.9276 21.7978 21.7978 23.0529 23.0529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5043 0.2855 ( 1255 PWs) bands (ev): -11.2048 -11.2048 -8.0486 -8.0486 -1.4378 -1.4378 1.6522 1.6522 3.1635 3.1635 4.0709 4.0709 8.7048 8.7048 9.4856 9.4856 11.0655 11.0655 13.0329 13.0329 14.4900 14.4900 19.4008 19.4008 21.6585 21.6585 22.6602 22.6602 23.1286 23.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5043 0.4282 ( 1257 PWs) bands (ev): -10.8685 -10.8685 -7.8826 -7.8826 -1.0972 -1.0972 0.6040 0.6040 2.3586 2.3586 3.5945 3.5945 8.7869 8.7869 9.8808 9.8808 11.0510 11.0510 13.0422 13.0422 14.0274 14.0274 19.1061 19.1061 22.0334 22.0334 22.9842 22.9842 23.8801 23.8801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5043-0.5709 ( 1260 PWs) bands (ev): -10.7154 -10.7154 -7.8111 -7.8111 -0.9853 -0.9853 0.2258 0.2258 2.0619 2.0619 3.3772 3.3772 8.8157 8.8157 10.2628 10.2628 10.7873 10.7873 13.3259 13.3259 13.5594 13.5594 18.9996 18.9996 21.8309 21.8309 23.2188 23.2188 24.1191 24.1191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4384 0.0000 ( 1248 PWs) bands (ev): -11.7367 -11.7367 -7.9327 -7.9327 -1.9463 -1.9463 2.3536 2.3536 4.0068 4.0068 5.5247 5.5247 9.0087 9.0087 9.9922 9.9922 10.3469 10.3469 13.6564 13.6564 14.4783 14.4783 17.6674 17.6674 19.7698 19.7698 21.3530 21.3530 23.4690 23.4690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4384 0.1427 ( 1249 PWs) bands (ev): -11.6122 -11.6122 -7.9035 -7.9035 -1.8342 -1.8342 2.1627 2.1627 3.8457 3.8457 4.9769 4.9769 8.8018 8.8018 9.4297 9.4297 10.9144 10.9144 13.4788 13.4788 14.6106 14.6106 18.5509 18.5509 19.9407 19.9407 21.5982 21.5982 23.2275 23.2275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4384 0.2855 ( 1254 PWs) bands (ev): -11.2831 -11.2831 -7.8469 -7.8469 -1.5517 -1.5517 1.5466 1.5466 3.3284 3.3284 4.1733 4.1733 8.5147 8.5147 9.0454 9.0454 10.9587 10.9587 13.2946 13.2946 14.6510 14.6510 19.2888 19.2888 21.4892 21.4892 22.2029 22.2029 23.2106 23.2106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4384 0.4282 ( 1262 PWs) bands (ev): -10.8995 -10.8995 -7.8235 -7.8235 -1.2916 -1.2916 0.9122 0.9122 2.6215 2.6215 3.7586 3.7586 8.5261 8.5261 8.9472 8.9472 10.3891 10.3891 13.3033 13.3033 14.4584 14.4584 19.2134 19.2134 22.6950 22.6950 22.9149 22.9149 23.3303 23.3303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4384-0.5709 ( 1266 PWs) bands (ev): -10.7179 -10.7179 -7.8303 -7.8303 -1.2307 -1.2307 0.7548 0.7548 2.2593 2.2593 3.6175 3.6175 8.5733 8.5733 9.1571 9.1571 9.8749 9.8749 13.3675 13.3675 14.3018 14.3018 19.1595 19.1595 23.0362 23.0362 23.2829 23.2829 23.3362 23.3362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3038 0.0000 ( 1245 PWs) bands (ev): -11.9995 -11.9995 -7.5082 -7.5082 -1.6246 -1.6246 1.9557 1.9557 3.6851 3.6851 5.2374 5.2374 9.3671 9.3671 10.4077 10.4077 10.9521 10.9521 13.8551 13.8551 13.9832 13.9832 16.9229 16.9229 19.7263 19.7263 21.1816 21.1816 23.5135 23.5135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3038 0.1427 ( 1248 PWs) bands (ev): -11.8619 -11.8619 -7.5356 -7.5356 -1.5306 -1.5306 1.9254 1.9254 3.5351 3.5351 4.8873 4.8873 9.0785 9.0785 9.8287 9.8287 10.9875 10.9875 13.6637 13.6637 14.1273 14.1273 17.8894 17.8894 20.0026 20.0026 21.5449 21.5449 23.0771 23.0771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3038 0.2855 ( 1252 PWs) bands (ev): -11.4897 -11.4897 -7.6441 -7.6441 -1.3103 -1.3103 1.6568 1.6568 3.3386 3.3386 4.2805 4.2805 8.4920 8.4920 9.0925 9.0925 10.4124 10.4124 13.4539 13.4539 14.2649 14.2649 19.3170 19.3170 21.1916 21.1916 22.4473 22.4473 22.8960 22.8960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3038 0.4282 ( 1256 PWs) bands (ev): -11.0329 -11.0329 -7.8457 -7.8457 -1.1465 -1.1465 1.3509 1.3509 3.1018 3.1018 4.0046 4.0046 8.1370 8.1370 8.5719 8.5719 9.5263 9.5263 13.3386 13.3386 14.3359 14.3359 19.6714 19.6714 22.0359 22.0359 22.6612 22.6612 23.2310 23.2310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3038-0.5709 ( 1254 PWs) bands (ev): -10.8026 -10.8026 -7.9748 -7.9748 -1.1217 -1.1217 1.3410 1.3410 2.8070 2.8070 4.0654 4.0654 8.0874 8.0874 8.3961 8.3961 9.0501 9.0501 13.3018 13.3018 14.3538 14.3538 19.7244 19.7244 22.0214 22.0214 22.5715 22.5715 23.7480 23.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1691-0.0000 ( 1240 PWs) bands (ev): -12.2359 -12.2359 -7.2853 -7.2853 -1.0064 -1.0064 1.8962 1.8962 3.4686 3.4686 4.9979 4.9979 9.2587 9.2587 10.6660 10.6660 11.2476 11.2476 13.3609 13.3609 14.1713 14.1713 16.5663 16.5663 19.4772 19.4772 21.2875 21.2875 23.1264 23.1264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1691 0.1427 ( 1246 PWs) bands (ev): -12.0899 -12.0899 -7.3541 -7.3541 -0.9450 -0.9450 1.9446 1.9446 3.3833 3.3833 4.6908 4.6908 9.0409 9.0409 10.3248 10.3248 10.8410 10.8410 13.3853 13.3853 13.9430 13.9430 17.6083 17.6083 19.7032 19.7032 21.8157 21.8157 22.6917 22.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1691 0.2855 ( 1252 PWs) bands (ev): -11.6899 -11.6899 -7.5795 -7.5795 -0.8282 -0.8282 1.8858 1.8858 3.3511 3.3511 4.2632 4.2632 8.5001 8.5001 9.6149 9.6149 9.8406 9.8406 13.5121 13.5121 13.5406 13.5406 19.3116 19.3116 20.8681 20.8681 22.0641 22.0641 22.7719 22.7720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1691 0.4282 ( 1249 PWs) bands (ev): -11.1828 -11.1828 -7.9342 -7.9342 -0.7989 -0.7989 1.7495 1.7495 3.4884 3.4884 4.1663 4.1663 8.0548 8.0548 8.5730 8.5730 9.1035 9.1035 13.1931 13.1931 13.7496 13.7496 19.7966 19.7966 21.5574 21.5574 22.0031 22.0031 23.2271 23.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1691-0.5709 ( 1250 PWs) bands (ev): -10.9156 -10.9156 -8.1466 -8.1466 -0.8256 -0.8256 1.7679 1.7679 3.3869 3.3869 4.3746 4.3746 7.9238 7.9238 8.0044 8.0044 8.8397 8.8397 13.0736 13.0736 13.8541 13.8541 19.9056 19.9056 21.3484 21.3484 21.7083 21.7083 23.4904 23.4904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0344-0.0000 ( 1254 PWs) bands (ev): -12.3372 -12.3372 -7.3741 -7.3741 -0.3383 -0.3383 2.0491 2.0491 3.4823 3.4823 4.9186 4.9186 8.8306 8.8306 10.6255 10.6255 11.1266 11.1266 12.8246 12.8246 14.4295 14.4295 16.6031 16.6031 19.3142 19.3142 21.6755 21.6755 22.8421 22.8421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0344 0.1427 ( 1245 PWs) bands (ev): -12.1893 -12.1893 -7.4409 -7.4409 -0.3283 -0.3283 2.0214 2.0214 3.5466 3.5466 4.5699 4.5699 8.7310 8.7310 9.9629 9.9629 11.2095 11.2095 12.8657 12.8657 14.1330 14.1330 17.6162 17.6162 19.3873 19.3873 21.7117 21.7117 22.6638 22.6638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0344 0.2855 ( 1247 PWs) bands (ev): -11.7832 -11.7832 -7.6653 -7.6653 -0.3576 -0.3576 1.8890 1.8890 3.5861 3.5861 4.2557 4.2557 8.3071 8.3071 9.1913 9.1913 10.7338 10.7338 12.9355 12.9355 13.5495 13.5495 19.1281 19.1281 20.2221 20.2221 21.4589 21.4589 22.8674 22.8674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0344 0.4282 ( 1243 PWs) bands (ev): -11.2657 -11.2657 -8.0274 -8.0274 -0.4857 -0.4857 1.7821 1.7821 3.4429 3.4429 4.4948 4.4948 7.8005 7.8005 8.8103 8.8103 9.8906 9.8906 12.8286 12.8286 13.2837 13.2837 19.1269 19.1269 20.7635 20.7635 22.7750 22.7750 22.9535 22.9535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0344-0.5709 ( 1258 PWs) bands (ev): -10.9909 -10.9909 -8.2477 -8.2477 -0.5673 -0.5673 1.7837 1.7837 3.3553 3.3553 4.6829 4.6829 7.6008 7.6008 8.8002 8.8002 9.3622 9.3622 12.6794 12.6794 13.3078 13.3078 19.0992 19.0992 20.6326 20.6326 22.7426 22.7426 22.8764 22.8764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1504-0.0000 ( 1256 PWs) bands (ev): -11.9013 -11.9013 -8.1870 -8.1870 -0.4446 -0.4446 2.0683 2.0683 4.0215 4.0215 5.4361 5.4361 8.9259 8.9259 9.7757 9.7757 9.8951 9.8951 13.7935 13.7935 14.3177 14.3177 17.3598 17.3598 19.1366 19.1366 21.3606 21.3606 24.7090 24.7090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1504 0.1427 ( 1257 PWs) bands (ev): -11.7738 -11.7738 -8.1475 -8.1475 -0.4594 -0.4594 2.0144 2.0144 3.7268 3.7268 4.8874 4.8874 8.8385 8.8385 9.3953 9.3953 10.6950 10.6950 13.7042 13.7042 13.9770 13.9770 18.2390 18.2390 19.3021 19.3021 21.6692 21.6692 24.2260 24.2260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1504 0.2855 ( 1259 PWs) bands (ev): -11.4360 -11.4360 -8.0646 -8.0646 -0.5820 -0.5820 1.6747 1.6747 3.0736 3.0736 4.2910 4.2910 8.3423 8.3423 9.7313 9.7313 11.2712 11.2712 12.9982 12.9982 13.7490 13.7490 19.3727 19.3727 20.2267 20.2267 22.7691 22.7691 23.1573 23.1573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1504 0.4282 ( 1257 PWs) bands (ev): -11.0401 -11.0401 -8.0139 -8.0139 -0.9032 -0.9032 1.2667 1.2667 2.4307 2.4307 4.4007 4.4007 7.7540 7.7540 10.2989 10.2989 11.3748 11.3748 12.2922 12.2922 13.6130 13.6130 19.5170 19.5170 21.3532 21.3532 22.0301 22.0301 23.2766 23.2767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1504-0.5709 ( 1248 PWs) bands (ev): -10.8517 -10.8517 -8.0100 -8.0100 -1.1059 -1.1059 1.1467 1.1467 2.1662 2.1662 4.5883 4.5883 7.4470 7.4470 10.7329 10.7329 11.1719 11.1719 12.0321 12.0321 13.5538 13.5538 19.5631 19.5631 21.5701 21.5701 21.8065 21.8065 23.1894 23.1894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2851-0.0000 ( 1254 PWs) bands (ev): -11.7384 -11.7384 -8.3604 -8.3604 -1.0376 -1.0376 2.5832 2.5832 4.3169 4.3169 5.6332 5.6332 8.3776 8.3776 9.6209 9.6209 9.7458 9.7458 14.0824 14.0824 14.1995 14.1995 17.7651 17.7651 19.6013 19.6013 21.2393 21.2393 24.1222 24.1223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2851 0.1427 ( 1258 PWs) bands (ev): -11.6195 -11.6195 -8.2980 -8.2980 -0.9758 -0.9758 2.3904 2.3904 3.9930 3.9930 4.8205 4.8205 8.5349 8.5349 9.8538 9.8538 10.0988 10.0988 13.6944 13.6944 14.1777 14.1777 18.6548 18.6548 19.5863 19.5863 21.7216 21.7216 24.2928 24.2928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2851 0.2855 ( 1251 PWs) bands (ev): -11.3091 -11.3091 -8.1436 -8.1436 -0.8652 -0.8652 1.6749 1.6749 2.9989 2.9989 4.2291 4.2291 8.3876 8.3876 10.4092 10.4092 10.7049 10.7049 13.0828 13.0828 13.9180 13.9180 19.3752 19.3752 20.6351 20.6351 23.0911 23.0911 23.3105 23.3105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2851 0.4282 ( 1253 PWs) bands (ev): -10.9567 -10.9567 -7.9857 -7.9857 -0.9283 -0.9283 0.9083 0.9083 2.2142 2.2142 4.1232 4.1232 8.1189 8.1189 10.8654 10.8654 11.1838 11.1838 12.6592 12.6592 13.5669 13.5669 19.2901 19.2901 21.6049 21.6049 21.9509 21.9509 23.9623 23.9623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2851-0.5709 ( 1256 PWs) bands (ev): -10.7947 -10.7947 -7.9202 -7.9202 -1.0735 -1.0735 0.7044 0.7044 1.9330 1.9330 4.1095 4.1095 7.9980 7.9980 11.0193 11.0193 11.3801 11.3801 12.5507 12.5507 13.3842 13.3842 19.2639 19.2639 21.0992 21.0992 22.2747 22.2747 23.9739 23.9754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4198-0.0000 ( 1256 PWs) bands (ev): -11.6191 -11.6191 -8.2682 -8.2682 -1.8718 -1.8718 2.8503 2.8503 4.3930 4.3930 5.6982 5.6982 8.2516 8.2516 9.7029 9.7029 9.8966 9.8966 13.6751 13.6751 14.5529 14.5529 18.3077 18.3077 19.9715 19.9715 21.4263 21.4263 22.9202 22.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4198 0.1427 ( 1256 PWs) bands (ev): -11.5039 -11.5039 -8.2056 -8.2056 -1.7523 -1.7523 2.5592 2.5592 4.1506 4.1506 4.8341 4.8341 8.5060 8.5060 9.4259 9.4259 10.5363 10.5363 13.3799 13.3799 14.6296 14.6296 19.2328 19.2328 19.9276 19.9276 21.7978 21.7978 23.0529 23.0529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4198 0.2855 ( 1255 PWs) bands (ev): -11.2048 -11.2048 -8.0486 -8.0486 -1.4378 -1.4378 1.6522 1.6522 3.1635 3.1635 4.0709 4.0709 8.7048 8.7048 9.4856 9.4856 11.0655 11.0655 13.0329 13.0329 14.4900 14.4900 19.4008 19.4008 21.6585 21.6585 22.6602 22.6602 23.1286 23.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4198 0.4282 ( 1257 PWs) bands (ev): -10.8685 -10.8685 -7.8826 -7.8826 -1.0972 -1.0972 0.6040 0.6040 2.3586 2.3586 3.5945 3.5945 8.7869 8.7869 9.8808 9.8808 11.0510 11.0510 13.0422 13.0422 14.0274 14.0274 19.1061 19.1061 22.0334 22.0334 22.9842 22.9842 23.8801 23.8801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4198-0.5709 ( 1260 PWs) bands (ev): -10.7154 -10.7154 -7.8111 -7.8111 -0.9853 -0.9853 0.2258 0.2258 2.0619 2.0619 3.3772 3.3772 8.8157 8.8157 10.2628 10.2628 10.7873 10.7873 13.3259 13.3259 13.5594 13.5594 18.9996 18.9996 21.8309 21.8309 23.2188 23.2188 24.1191 24.1191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5545-0.0000 ( 1250 PWs) bands (ev): -11.6224 -11.6224 -7.9348 -7.9348 -2.4543 -2.4543 2.3998 2.3998 4.3850 4.3850 5.7077 5.7077 8.5721 8.5721 10.0018 10.0018 10.3142 10.3142 13.3398 13.3398 14.8058 14.8058 18.2437 18.2437 19.8835 19.8835 21.1587 21.1587 23.6091 23.6091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5545 0.1427 ( 1256 PWs) bands (ev): -11.5027 -11.5027 -7.8987 -7.8987 -2.3130 -2.3130 2.2580 2.2580 4.0894 4.0894 4.9761 4.9761 8.7926 8.7926 9.2558 9.2558 10.8989 10.8989 13.2270 13.2270 14.8927 14.8927 19.3499 19.3499 19.7309 19.7309 21.4122 21.4122 23.7694 23.7695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5545 0.2855 ( 1256 PWs) bands (ev): -11.1885 -11.1885 -7.8195 -7.8195 -1.9234 -1.9234 1.6631 1.6631 3.2786 3.2786 4.0004 4.0004 8.6124 8.6124 9.1519 9.1519 10.8978 10.8978 13.1848 13.1848 14.9073 14.9073 19.2703 19.2703 21.7356 21.7356 22.4129 22.4129 24.0071 24.0089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5545 0.4282 ( 1251 PWs) bands (ev): -10.8278 -10.8278 -7.7599 -7.7599 -1.4209 -1.4209 0.7498 0.7498 2.5992 2.5992 3.3485 3.3485 8.6183 8.6183 9.3135 9.3135 10.2776 10.2776 13.4701 13.4701 14.6115 14.6115 18.7795 18.7795 22.6975 22.6975 23.7500 23.7500 24.0987 24.0987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5545-0.5709 ( 1264 PWs) bands (ev): -10.6598 -10.6598 -7.7452 -7.7452 -1.1463 -1.1463 0.3225 0.3225 2.3032 2.3032 3.1055 3.1055 8.8791 8.8791 9.4254 9.4254 9.7093 9.7093 13.9226 13.9226 14.1496 14.1496 18.5872 18.5872 23.2233 23.2233 23.6332 23.6332 24.1030 24.1030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3883 0.0000 ( 1251 PWs) bands (ev): -11.7375 -11.7375 -7.5501 -7.5501 -2.6063 -2.6063 1.8322 1.8322 4.2635 4.2635 5.5895 5.5895 8.9939 8.9939 10.3437 10.3437 10.8509 10.8509 13.2626 13.2626 14.8000 14.8000 17.6807 17.6807 19.9046 19.9046 20.5388 20.5388 23.8189 23.8190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3883 0.1427 ( 1245 PWs) bands (ev): -11.6092 -11.6092 -7.5558 -7.5558 -2.4640 -2.4640 1.8669 1.8669 3.9221 3.9221 5.0025 5.0025 9.0968 9.0968 9.6209 9.6209 10.8659 10.8659 13.3071 13.3071 14.8672 14.8672 18.6272 18.6272 19.9181 19.9181 21.0835 21.0835 23.8010 23.8010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3883 0.2855 ( 1250 PWs) bands (ev): -11.2670 -11.2670 -7.5966 -7.5966 -2.0733 -2.0733 1.7040 1.7040 3.2673 3.2673 4.0166 4.0166 8.5818 8.5818 9.2534 9.2534 10.1997 10.1997 13.5069 13.5069 14.9667 14.9667 19.0811 19.0811 21.2730 21.2730 22.8471 22.8471 23.9456 23.9456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3883 0.4282 ( 1260 PWs) bands (ev): -10.8601 -10.8601 -7.6971 -7.6971 -1.5799 -1.5799 1.0912 1.0912 2.7624 2.7624 3.5632 3.5632 7.9429 7.9429 9.1344 9.1344 9.4157 9.4157 13.8732 13.8732 14.9453 14.9453 18.5624 18.5624 22.9173 22.9173 23.6451 23.6451 24.3217 24.3217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3883-0.5709 ( 1248 PWs) bands (ev): -10.6627 -10.6627 -7.7668 -7.7668 -1.3252 -1.3252 0.7885 0.7885 2.3928 2.3928 3.6068 3.6068 7.8220 7.8220 8.6326 8.6326 9.4066 9.4066 14.1356 14.1356 14.8392 14.8392 18.3036 18.3036 23.5385 23.5385 23.6542 23.6542 24.5163 24.5164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2536-0.0000 ( 1248 PWs) bands (ev): -11.8909 -11.8909 -7.3701 -7.3701 -2.3008 -2.3008 1.6719 1.6719 4.0117 4.0117 5.3901 5.3901 9.2906 9.2906 10.5135 10.5135 11.1345 11.1345 13.4733 13.4733 14.4796 14.4796 17.0785 17.0785 20.0240 20.0240 20.5166 20.5166 23.5682 23.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2536 0.1427 ( 1245 PWs) bands (ev): -11.7557 -11.7557 -7.4044 -7.4044 -2.1728 -2.1728 1.7743 1.7743 3.6578 3.6578 4.9823 4.9823 9.1985 9.1985 10.1198 10.1198 10.6375 10.6375 13.5204 13.5204 14.5232 14.5232 18.0214 18.0214 20.2202 20.2202 21.1438 21.1438 23.5849 23.5849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2536 0.2855 ( 1248 PWs) bands (ev): -11.3909 -11.3909 -7.5269 -7.5269 -1.8328 -1.8328 1.7806 1.7806 3.1397 3.1397 4.1650 4.1650 9.0404 9.0404 9.2710 9.2710 9.4730 9.4730 13.6707 13.6707 14.6442 14.6442 19.1154 19.1154 21.2609 21.2609 22.9995 22.9995 23.5929 23.5934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2536 0.4282 ( 1256 PWs) bands (ev): -10.9457 -10.9457 -7.7360 -7.7360 -1.4450 -1.4450 1.3346 1.3346 3.0253 3.0253 3.7321 3.7321 8.1122 8.1122 8.5821 8.5821 9.0114 9.0114 13.8554 13.8554 14.7803 14.7803 18.9655 18.9655 22.7064 22.7064 23.2402 23.2402 23.9151 23.9151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2536-0.5709 ( 1238 PWs) bands (ev): -10.7228 -10.7228 -7.8644 -7.8644 -1.2763 -1.2763 1.1676 1.1676 2.6694 2.6694 3.9971 3.9971 7.4792 7.4792 8.3087 8.3087 8.9984 8.9984 13.9425 13.9425 14.8402 14.8402 18.7958 18.7958 22.7344 22.7344 23.6755 23.6755 24.0368 24.0368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1189-0.0000 ( 1245 PWs) bands (ev): -11.9995 -11.9995 -7.5082 -7.5082 -1.6246 -1.6246 1.9557 1.9557 3.6851 3.6851 5.2374 5.2374 9.3671 9.3671 10.4077 10.4077 10.9521 10.9521 13.8551 13.8551 13.9832 13.9832 16.9229 16.9229 19.7263 19.7263 21.1816 21.1816 23.5135 23.5136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1189 0.1427 ( 1248 PWs) bands (ev): -11.8619 -11.8619 -7.5356 -7.5356 -1.5306 -1.5306 1.9254 1.9254 3.5351 3.5351 4.8873 4.8873 9.0785 9.0785 9.8287 9.8287 10.9875 10.9875 13.6637 13.6637 14.1273 14.1273 17.8894 17.8894 20.0026 20.0026 21.5449 21.5449 23.0771 23.0771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1189 0.2855 ( 1252 PWs) bands (ev): -11.4897 -11.4897 -7.6441 -7.6441 -1.3103 -1.3103 1.6568 1.6568 3.3386 3.3386 4.2805 4.2805 8.4920 8.4920 9.0925 9.0925 10.4124 10.4124 13.4539 13.4539 14.2649 14.2649 19.3170 19.3170 21.1916 21.1916 22.4473 22.4473 22.8960 22.8960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1189 0.4282 ( 1256 PWs) bands (ev): -11.0329 -11.0329 -7.8457 -7.8457 -1.1465 -1.1465 1.3509 1.3509 3.1018 3.1018 4.0046 4.0046 8.1370 8.1370 8.5719 8.5719 9.5263 9.5263 13.3386 13.3386 14.3359 14.3359 19.6714 19.6714 22.0359 22.0359 22.6612 22.6612 23.2310 23.2310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1189-0.5709 ( 1254 PWs) bands (ev): -10.8026 -10.8026 -7.9748 -7.9748 -1.1217 -1.1217 1.3410 1.3410 2.8070 2.8070 4.0654 4.0654 8.0874 8.0874 8.3961 8.3961 9.0501 9.0501 13.3018 13.3018 14.3538 14.3538 19.7244 19.7244 22.0214 22.0214 22.5715 22.5715 23.7480 23.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0158-0.0000 ( 1245 PWs) bands (ev): -12.0059 -12.0059 -7.8476 -7.8476 -0.8032 -0.8032 2.1075 2.1075 3.6335 3.6335 5.2460 5.2460 9.2632 9.2632 10.1041 10.1041 10.4184 10.4184 13.6612 13.6612 14.2123 14.2123 17.1525 17.1525 19.1510 19.1510 21.6004 21.6004 23.6807 23.6807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0158 0.1427 ( 1252 PWs) bands (ev): -11.8711 -11.8711 -7.8430 -7.8430 -0.7751 -0.7751 1.9589 1.9589 3.6134 3.6134 4.8315 4.8315 8.9090 8.9090 9.4983 9.4983 11.0726 11.0726 13.5638 13.5638 14.0626 14.0626 18.0653 18.0653 19.4143 19.4143 21.7959 21.7959 23.2194 23.2194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0158 0.2855 ( 1251 PWs) bands (ev): -11.5090 -11.5090 -7.8638 -7.8638 -0.7756 -0.7756 1.5639 1.5639 3.4122 3.4122 4.2928 4.2928 8.2577 8.2577 9.2155 9.2155 11.1910 11.1910 13.0790 13.0790 13.9755 13.9755 19.4269 19.4269 20.4813 20.4813 22.4334 22.4334 22.8122 22.8122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0158 0.4282 ( 1251 PWs) bands (ev): -11.0714 -11.0714 -7.9577 -7.9577 -0.9407 -0.9407 1.3279 1.3279 2.8466 2.8466 4.3256 4.3256 7.8066 7.8066 9.2492 9.2492 10.7193 10.7193 12.6010 12.6010 13.9229 13.9229 19.8333 19.8333 21.3914 21.3914 22.5422 22.5422 22.8924 22.8924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0158-0.5709 ( 1256 PWs) bands (ev): -10.8552 -10.8552 -8.0329 -8.0329 -1.0683 -1.0683 1.3416 1.3416 2.5306 2.5306 4.4239 4.4239 7.6049 7.6049 9.5196 9.5196 10.2581 10.2581 12.4113 12.4113 13.8995 13.8995 19.9543 19.9543 21.8108 21.8108 22.2292 22.2292 22.9420 22.9420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2006 0.0000 ( 1268 PWs) bands (ev): -11.7200 -11.7200 -8.4306 -8.4306 -0.5491 -0.5491 1.9352 1.9352 4.1572 4.1572 5.6446 5.6446 9.3150 9.3150 9.3650 9.3650 9.5244 9.5244 14.2471 14.2471 14.3181 14.3181 17.4147 17.4147 18.8086 18.8086 21.8719 21.8719 24.5411 25.0870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2006 0.1427 ( 1262 PWs) bands (ev): -11.6024 -11.6024 -8.3608 -8.3608 -0.5694 -0.5694 1.9033 1.9033 3.8646 3.8646 4.8164 4.8164 8.9638 8.9638 9.8655 9.8655 9.9877 9.9877 13.7885 13.7885 14.2533 14.2533 18.3303 18.3303 19.0811 19.0811 22.3129 22.3129 24.0086 24.0086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2006 0.2855 ( 1254 PWs) bands (ev): -11.2963 -11.2963 -8.1840 -8.1840 -0.7179 -0.7179 1.6148 1.6148 2.9897 2.9897 4.1271 4.1271 8.3876 8.3876 10.4785 10.4785 10.7093 10.7093 12.8780 12.8780 14.1004 14.1004 19.5204 19.5204 20.2866 20.2866 23.0161 23.0161 23.5282 23.5282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2006 0.4282 ( 1248 PWs) bands (ev): -10.9509 -10.9509 -7.9940 -7.9940 -1.1097 -1.1097 1.1725 1.1725 2.2145 2.2145 4.3077 4.3077 7.7051 7.7051 10.9228 10.9228 11.3021 11.3021 12.1147 12.1147 13.9182 13.9182 19.8670 19.8670 21.6042 21.6042 21.6936 21.6936 23.0521 23.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2006-0.5709 ( 1248 PWs) bands (ev): -10.7930 -10.7930 -7.9107 -7.9107 -1.3655 -1.3655 1.0161 1.0161 1.9545 1.9545 4.5274 4.5274 7.3451 7.3451 11.0775 11.0775 11.5800 11.5800 11.8129 11.8129 13.8250 13.8250 19.9941 19.9941 21.0711 21.0711 22.1072 22.1072 22.9620 22.9620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0659 0.0000 ( 1255 PWs) bands (ev): -11.7269 -11.7269 -8.2887 -8.2887 -1.0705 -1.0705 2.2907 2.2907 4.0207 4.0207 5.5720 5.5720 9.0800 9.0800 9.6574 9.6574 9.8030 9.8030 14.0722 14.0722 14.3131 14.3131 17.6136 17.6136 19.0528 19.0528 21.7233 21.7233 24.1978 24.1979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0659 0.1427 ( 1255 PWs) bands (ev): -11.6071 -11.6071 -8.2301 -8.2301 -1.0240 -1.0240 2.1066 2.1066 3.8555 3.8555 4.8681 4.8681 8.7781 8.7781 9.5705 9.5705 10.5170 10.5170 13.6674 13.6674 14.3859 14.3859 18.4994 18.4994 19.2711 19.2711 22.0985 22.0985 24.0368 24.0368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0659 0.2855 ( 1255 PWs) bands (ev): -11.2937 -11.2937 -8.0870 -8.0870 -0.9731 -0.9731 1.5299 1.5299 3.1666 3.1666 4.1832 4.1832 8.3767 8.3767 9.7058 9.7058 11.1229 11.1229 13.0399 13.0399 14.2656 14.2656 19.4570 19.4570 20.6126 20.6126 22.9743 22.9743 23.1922 23.1923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0659 0.4282 ( 1254 PWs) bands (ev): -10.9364 -10.9364 -7.9449 -7.9449 -1.1301 -1.1301 1.0262 1.0262 2.3293 2.3293 4.1550 4.1550 7.9450 7.9450 10.1106 10.1106 11.2005 11.2005 12.5573 12.5573 14.0605 14.0605 19.7003 19.7003 21.8923 21.8923 22.0574 22.0574 23.0967 23.0967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0659-0.5709 ( 1262 PWs) bands (ev): -10.7713 -10.7713 -7.8882 -7.8882 -1.3006 -1.3006 0.9303 0.9303 1.9935 1.9935 4.1898 4.1898 7.7510 7.7510 10.4477 10.4477 11.0299 11.0299 12.3740 12.3740 13.9671 13.9671 19.7822 19.7822 21.6984 21.6984 22.3695 22.3695 23.0302 23.0302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0688 0.0000 ( 1248 PWs) bands (ev): -11.7367 -11.7367 -7.9327 -7.9327 -1.9463 -1.9463 2.3536 2.3536 4.0068 4.0068 5.5247 5.5247 9.0087 9.0087 9.9922 9.9922 10.3469 10.3469 13.6564 13.6564 14.4783 14.4783 17.6674 17.6674 19.7698 19.7698 21.3530 21.3530 23.4690 23.4690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0688 0.1427 ( 1249 PWs) bands (ev): -11.6122 -11.6122 -7.9035 -7.9035 -1.8342 -1.8342 2.1627 2.1627 3.8457 3.8457 4.9769 4.9769 8.8018 8.8018 9.4297 9.4297 10.9144 10.9144 13.4788 13.4788 14.6106 14.6106 18.5509 18.5509 19.9407 19.9407 21.5982 21.5982 23.2275 23.2275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0688 0.2855 ( 1254 PWs) bands (ev): -11.2831 -11.2831 -7.8469 -7.8469 -1.5517 -1.5517 1.5466 1.5466 3.3284 3.3284 4.1733 4.1733 8.5147 8.5147 9.0454 9.0454 10.9587 10.9587 13.2946 13.2946 14.6510 14.6510 19.2888 19.2888 21.4892 21.4892 22.2029 22.2029 23.2106 23.2106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0688 0.4282 ( 1262 PWs) bands (ev): -10.8995 -10.8995 -7.8235 -7.8235 -1.2916 -1.2916 0.9122 0.9122 2.6215 2.6215 3.7586 3.7586 8.5261 8.5261 8.9472 8.9472 10.3891 10.3891 13.3033 13.3033 14.4584 14.4584 19.2134 19.2134 22.6950 22.6950 22.9149 22.9149 23.3303 23.3303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0688-0.5709 ( 1266 PWs) bands (ev): -10.7179 -10.7179 -7.8303 -7.8303 -1.2307 -1.2307 0.7548 0.7548 2.2593 2.2593 3.6175 3.6175 8.5733 8.5733 9.1571 9.1571 9.8749 9.8749 13.3675 13.3675 14.3018 14.3018 19.1595 19.1595 23.0362 23.0362 23.2829 23.2829 23.3362 23.3362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2035 0.0000 ( 1251 PWs) bands (ev): -11.7375 -11.7375 -7.5501 -7.5501 -2.6063 -2.6063 1.8322 1.8322 4.2635 4.2635 5.5895 5.5895 8.9939 8.9939 10.3437 10.3437 10.8509 10.8509 13.2626 13.2626 14.8000 14.8000 17.6807 17.6807 19.9046 19.9046 20.5388 20.5388 23.8189 23.8189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2035 0.1427 ( 1245 PWs) bands (ev): -11.6092 -11.6092 -7.5558 -7.5558 -2.4640 -2.4640 1.8669 1.8669 3.9221 3.9221 5.0025 5.0025 9.0968 9.0968 9.6209 9.6209 10.8659 10.8659 13.3071 13.3071 14.8672 14.8672 18.6272 18.6272 19.9181 19.9181 21.0835 21.0835 23.8010 23.8010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2035 0.2855 ( 1250 PWs) bands (ev): -11.2670 -11.2670 -7.5966 -7.5966 -2.0733 -2.0733 1.7040 1.7040 3.2673 3.2673 4.0166 4.0166 8.5818 8.5818 9.2534 9.2534 10.1997 10.1997 13.5069 13.5069 14.9667 14.9667 19.0811 19.0811 21.2730 21.2730 22.8471 22.8471 23.9456 23.9456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2035 0.4282 ( 1260 PWs) bands (ev): -10.8601 -10.8601 -7.6971 -7.6971 -1.5799 -1.5799 1.0912 1.0912 2.7624 2.7624 3.5632 3.5632 7.9429 7.9429 9.1344 9.1344 9.4157 9.4157 13.8732 13.8732 14.9453 14.9453 18.5624 18.5624 22.9173 22.9173 23.6451 23.6451 24.3217 24.3217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2035-0.5709 ( 1248 PWs) bands (ev): -10.6627 -10.6627 -7.7668 -7.7668 -1.3252 -1.3252 0.7885 0.7885 2.3928 2.3928 3.6068 3.6068 7.8220 7.8220 8.6326 8.6326 9.4066 9.4066 14.1356 14.1356 14.8392 14.8392 18.3036 18.3036 23.5385 23.5385 23.6542 23.6542 24.5163 24.5164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7393 0.0000 ( 1232 PWs) bands (ev): -11.7354 -11.7354 -7.3809 -7.3809 -2.8466 -2.8466 1.5598 1.5598 4.3671 4.3671 5.6399 5.6399 8.9823 8.9823 10.4988 10.4988 11.0791 11.0791 13.1036 13.1036 14.9564 14.9564 17.7741 17.7741 19.6945 19.6945 20.1653 20.1653 23.3895 23.3895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7393 0.1427 ( 1242 PWs) bands (ev): -11.6058 -11.6058 -7.4034 -7.4034 -2.6957 -2.6957 1.6822 1.6822 3.9935 3.9935 4.9664 4.9664 9.1852 9.1852 10.0531 10.0531 10.5541 10.5541 13.2327 13.2327 14.9941 14.9941 18.8220 18.8220 19.5259 19.5259 21.0036 21.0036 23.6282 23.6282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7393 0.2855 ( 1254 PWs) bands (ev): -11.2588 -11.2588 -7.4892 -7.4892 -2.2754 -2.2754 1.7885 1.7885 3.2699 3.2699 3.8343 3.8343 9.0693 9.0693 9.3034 9.3034 9.5165 9.5165 13.6044 13.6044 15.0875 15.0875 18.9756 18.9756 21.0499 21.0499 23.3094 23.3094 24.1957 24.1958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7393 0.4282 ( 1256 PWs) bands (ev): -10.8429 -10.8429 -7.6430 -7.6430 -1.7201 -1.7201 1.2274 1.2274 2.7762 2.7762 3.5311 3.5311 7.9507 7.9507 8.3409 8.3409 9.6291 9.6291 14.1136 14.1136 15.1840 15.1840 18.2062 18.2062 22.9058 22.9058 23.8031 23.8031 24.8065 24.8065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7393-0.5709 ( 1236 PWs) bands (ev): -10.6393 -10.6393 -7.7387 -7.7387 -1.4086 -1.4086 0.8567 0.8567 2.3635 2.3635 3.8587 3.8587 7.2948 7.2948 8.0465 8.0465 9.6736 9.6736 14.3998 14.3998 15.2250 15.2250 17.7964 17.7964 23.6202 23.6202 23.6880 23.6880 25.0975 25.0975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 15.5228 ev ! total energy = -127.55617495 Ry Harris-Foulkes estimate = -127.55617495 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -0.57259210 Ry hartree contribution = 18.66423823 Ry xc contribution = -35.78537771 Ry ewald contribution = -109.86244337 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BaO2.save init_run : 1.26s CPU 1.41s WALL ( 1 calls) electrons : 53.36s CPU 55.15s WALL ( 1 calls) Called by init_run: wfcinit : 1.14s CPU 1.23s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 47.37s CPU 49.00s WALL ( 9 calls) sum_band : 5.75s CPU 5.89s WALL ( 9 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.01s CPU 0.01s WALL ( 10 calls) newd : 0.20s CPU 0.21s WALL ( 10 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.08s WALL ( 3230 calls) cegterg : 46.27s CPU 47.60s WALL ( 1530 calls) Called by sum_band: sum_band:bec : 1.78s CPU 1.82s WALL ( 1530 calls) addusdens : 0.08s CPU 0.09s WALL ( 9 calls) Called by *egterg: h_psi : 23.13s CPU 23.66s WALL ( 7516 calls) s_psi : 0.95s CPU 0.91s WALL ( 7516 calls) g_psi : 0.05s CPU 0.05s WALL ( 5816 calls) cdiaghg : 19.94s CPU 20.56s WALL ( 7346 calls) cegterg:over : 1.15s CPU 1.26s WALL ( 5816 calls) cegterg:upda : 0.80s CPU 0.91s WALL ( 5816 calls) cegterg:last : 0.41s CPU 0.43s WALL ( 1735 calls) cdiaghg:chol : 0.99s CPU 1.06s WALL ( 7346 calls) cdiaghg:inve : 0.38s CPU 0.34s WALL ( 7346 calls) cdiaghg:para : 1.48s CPU 1.34s WALL ( 14692 calls) Called by h_psi: h_psi:vloc : 20.87s CPU 21.39s WALL ( 7516 calls) h_psi:vnl : 2.22s CPU 2.24s WALL ( 7516 calls) add_vuspsi : 1.20s CPU 1.20s WALL ( 7516 calls) General routines calbec : 1.28s CPU 1.31s WALL ( 9046 calls) fft : 0.04s CPU 0.03s WALL ( 294 calls) ffts : 0.00s CPU 0.00s WALL ( 76 calls) fftw : 23.16s CPU 23.63s WALL ( 650952 calls) interpolate : 0.02s CPU 0.01s WALL ( 76 calls) Parallel routines fft_scatter : 12.42s CPU 12.82s WALL ( 651322 calls) PWSCF : 0m58.74s CPU 1m 3.85s WALL This run was terminated on: 14:11: 0 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=