Program PWSCF v.5.1.1 starts on 23Jul2015 at 16: 5:31 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 33 10 757 559 106 Max 40 34 11 759 583 109 Sum 1277 1059 345 24269 18345 3447 bravais-lattice index = 14 lattice parameter (alat) = 8.4901 a.u. unit-cell volume = 435.2087 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.490136 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.494216 celldm(5)= -0.494216 celldm(6)= -0.011569 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.011569 0.999933 0.000000 ) a(3) = ( -0.494216 -0.499967 0.711185 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.011570 0.703052 ) b(2) = ( 0.000000 1.000067 0.703052 ) b(3) = ( 0.000000 0.000000 1.406103 ) PseudoPot. # 1 for H read from file: /home/autes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 H 1.00 1.00790 H( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no 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 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 188 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 2) = ( 0.0000000 0.0000000 0.1757629), wk = 0.0051020 k( 3) = ( 0.0000000 0.0000000 0.3515259), wk = 0.0051020 k( 4) = ( 0.0000000 0.0000000 0.5272888), wk = 0.0051020 k( 5) = ( 0.0000000 0.0000000 -0.7030517), wk = 0.0025510 k( 6) = ( 0.0000000 0.1428667 0.1004360), wk = 0.0051020 k( 7) = ( 0.0000000 0.1428667 0.2761989), wk = 0.0051020 k( 8) = ( 0.0000000 0.1428667 0.4519618), wk = 0.0051020 k( 9) = ( 0.0000000 0.1428667 0.6277248), wk = 0.0051020 k( 10) = ( 0.0000000 0.1428667 -0.6026158), wk = 0.0051020 k( 11) = ( 0.0000000 0.1428667 -0.4268528), wk = 0.0051020 k( 12) = ( 0.0000000 0.1428667 -0.2510899), wk = 0.0051020 k( 13) = ( 0.0000000 0.1428667 -0.0753270), wk = 0.0051020 k( 14) = ( 0.0000000 0.2857334 0.2008719), wk = 0.0051020 k( 15) = ( 0.0000000 0.2857334 0.3766349), wk = 0.0051020 k( 16) = ( 0.0000000 0.2857334 0.5523978), wk = 0.0051020 k( 17) = ( 0.0000000 0.2857334 0.7281607), wk = 0.0051020 k( 18) = ( 0.0000000 0.2857334 -0.5021798), wk = 0.0051020 k( 19) = ( 0.0000000 0.2857334 -0.3264169), wk = 0.0051020 k( 20) = ( 0.0000000 0.2857334 -0.1506539), wk = 0.0051020 k( 21) = ( 0.0000000 0.2857334 0.0251090), wk = 0.0051020 k( 22) = ( 0.0000000 0.4286001 0.3013079), wk = 0.0051020 k( 23) = ( 0.0000000 0.4286001 0.4770708), wk = 0.0051020 k( 24) = ( 0.0000000 0.4286001 0.6528338), wk = 0.0051020 k( 25) = ( 0.0000000 0.4286001 0.8285967), wk = 0.0051020 k( 26) = ( 0.0000000 0.4286001 -0.4017438), wk = 0.0051020 k( 27) = ( 0.0000000 0.4286001 -0.2259809), wk = 0.0051020 k( 28) = ( 0.0000000 0.4286001 -0.0502180), wk = 0.0051020 k( 29) = ( 0.0000000 0.4286001 0.1255450), wk = 0.0051020 k( 30) = ( 0.1428571 0.0016528 0.1004360), wk = 0.0051020 k( 31) = ( 0.1428571 0.0016528 0.2761989), wk = 0.0051020 k( 32) = ( 0.1428571 0.0016528 0.4519618), wk = 0.0051020 k( 33) = ( 0.1428571 0.0016528 0.6277248), wk = 0.0051020 k( 34) = ( 0.1428571 0.0016528 -0.6026158), wk = 0.0051020 k( 35) = ( 0.1428571 0.0016528 -0.4268528), wk = 0.0051020 k( 36) = ( 0.1428571 0.0016528 -0.2510899), wk = 0.0051020 k( 37) = ( 0.1428571 0.0016528 -0.0753270), wk = 0.0051020 k( 38) = ( 0.1428571 0.1445195 0.2008719), wk = 0.0051020 k( 39) = ( 0.1428571 0.1445195 0.3766349), wk = 0.0051020 k( 40) = ( 0.1428571 0.1445195 0.5523978), wk = 0.0051020 k( 41) = ( 0.1428571 0.1445195 0.7281607), wk = 0.0051020 k( 42) = ( 0.1428571 0.1445195 -0.5021798), wk = 0.0051020 k( 43) = ( 0.1428571 0.1445195 -0.3264169), wk = 0.0051020 k( 44) = ( 0.1428571 0.1445195 -0.1506539), wk = 0.0051020 k( 45) = ( 0.1428571 0.1445195 0.0251090), wk = 0.0051020 k( 46) = ( 0.1428571 0.2873862 0.3013079), wk = 0.0051020 k( 47) = ( 0.1428571 0.2873862 0.4770708), wk = 0.0051020 k( 48) = ( 0.1428571 0.2873862 0.6528338), wk = 0.0051020 k( 49) = ( 0.1428571 0.2873862 0.8285967), wk = 0.0051020 k( 50) = ( 0.1428571 0.2873862 -0.4017438), wk = 0.0051020 k( 51) = ( 0.1428571 0.2873862 -0.2259809), wk = 0.0051020 k( 52) = ( 0.1428571 0.2873862 -0.0502180), wk = 0.0051020 k( 53) = ( 0.1428571 0.2873862 0.1255450), wk = 0.0051020 k( 54) = ( 0.1428571 0.4302529 0.4017438), wk = 0.0051020 k( 55) = ( 0.1428571 0.4302529 0.5775068), wk = 0.0051020 k( 56) = ( 0.1428571 0.4302529 0.7532697), wk = 0.0051020 k( 57) = ( 0.1428571 0.4302529 0.9290326), wk = 0.0051020 k( 58) = ( 0.1428571 0.4302529 -0.3013079), wk = 0.0051020 k( 59) = ( 0.1428571 0.4302529 -0.1255450), wk = 0.0051020 k( 60) = ( 0.1428571 0.4302529 0.0502180), wk = 0.0051020 k( 61) = ( 0.1428571 0.4302529 0.2259809), wk = 0.0051020 k( 62) = ( 0.1428571 -0.4269473 -0.2008719), wk = 0.0051020 k( 63) = ( 0.1428571 -0.4269473 -0.0251090), wk = 0.0051020 k( 64) = ( 0.1428571 -0.4269473 0.1506539), wk = 0.0051020 k( 65) = ( 0.1428571 -0.4269473 0.3264169), wk = 0.0051020 k( 66) = ( 0.1428571 -0.4269473 -0.9039237), wk = 0.0051020 k( 67) = ( 0.1428571 -0.4269473 -0.7281607), wk = 0.0051020 k( 68) = ( 0.1428571 -0.4269473 -0.5523978), wk = 0.0051020 k( 69) = ( 0.1428571 -0.4269473 -0.3766349), wk = 0.0051020 k( 70) = ( 0.1428571 -0.2840806 -0.1004360), wk = 0.0051020 k( 71) = ( 0.1428571 -0.2840806 0.0753270), wk = 0.0051020 k( 72) = ( 0.1428571 -0.2840806 0.2510899), wk = 0.0051020 k( 73) = ( 0.1428571 -0.2840806 0.4268528), wk = 0.0051020 k( 74) = ( 0.1428571 -0.2840806 -0.8034877), wk = 0.0051020 k( 75) = ( 0.1428571 -0.2840806 -0.6277248), wk = 0.0051020 k( 76) = ( 0.1428571 -0.2840806 -0.4519618), wk = 0.0051020 k( 77) = ( 0.1428571 -0.2840806 -0.2761989), wk = 0.0051020 k( 78) = ( 0.1428571 -0.1412139 -0.0000000), wk = 0.0051020 k( 79) = ( 0.1428571 -0.1412139 0.1757629), wk = 0.0102041 k( 80) = ( 0.1428571 -0.1412139 0.3515259), wk = 0.0102041 k( 81) = ( 0.1428571 -0.1412139 0.5272888), wk = 0.0102041 k( 82) = ( 0.1428571 -0.1412139 -0.7030517), wk = 0.0051020 k( 83) = ( 0.2857143 0.0033056 0.2008719), wk = 0.0051020 k( 84) = ( 0.2857143 0.0033056 0.3766349), wk = 0.0051020 k( 85) = ( 0.2857143 0.0033056 0.5523978), wk = 0.0051020 k( 86) = ( 0.2857143 0.0033056 0.7281607), wk = 0.0051020 k( 87) = ( 0.2857143 0.0033056 -0.5021798), wk = 0.0051020 k( 88) = ( 0.2857143 0.0033056 -0.3264169), wk = 0.0051020 k( 89) = ( 0.2857143 0.0033056 -0.1506539), wk = 0.0051020 k( 90) = ( 0.2857143 0.0033056 0.0251090), wk = 0.0051020 k( 91) = ( 0.2857143 0.1461723 0.3013079), wk = 0.0051020 k( 92) = ( 0.2857143 0.1461723 0.4770708), wk = 0.0051020 k( 93) = ( 0.2857143 0.1461723 0.6528338), wk = 0.0051020 k( 94) = ( 0.2857143 0.1461723 0.8285967), wk = 0.0051020 k( 95) = ( 0.2857143 0.1461723 -0.4017438), wk = 0.0051020 k( 96) = ( 0.2857143 0.1461723 -0.2259809), wk = 0.0051020 k( 97) = ( 0.2857143 0.1461723 -0.0502180), wk = 0.0051020 k( 98) = ( 0.2857143 0.1461723 0.1255450), wk = 0.0051020 k( 99) = ( 0.2857143 0.2890390 0.4017438), wk = 0.0051020 k( 100) = ( 0.2857143 0.2890390 0.5775068), wk = 0.0051020 k( 101) = ( 0.2857143 0.2890390 0.7532697), wk = 0.0051020 k( 102) = ( 0.2857143 0.2890390 0.9290326), wk = 0.0051020 k( 103) = ( 0.2857143 0.2890390 -0.3013079), wk = 0.0051020 k( 104) = ( 0.2857143 0.2890390 -0.1255450), wk = 0.0051020 k( 105) = ( 0.2857143 0.2890390 0.0502180), wk = 0.0051020 k( 106) = ( 0.2857143 0.2890390 0.2259809), wk = 0.0051020 k( 107) = ( 0.2857143 0.4319057 0.5021798), wk = 0.0051020 k( 108) = ( 0.2857143 0.4319057 0.6779427), wk = 0.0051020 k( 109) = ( 0.2857143 0.4319057 0.8537057), wk = 0.0051020 k( 110) = ( 0.2857143 0.4319057 1.0294686), wk = 0.0051020 k( 111) = ( 0.2857143 0.4319057 -0.2008719), wk = 0.0051020 k( 112) = ( 0.2857143 0.4319057 -0.0251090), wk = 0.0051020 k( 113) = ( 0.2857143 0.4319057 0.1506539), wk = 0.0051020 k( 114) = ( 0.2857143 0.4319057 0.3264169), wk = 0.0051020 k( 115) = ( 0.2857143 -0.4252945 -0.1004360), wk = 0.0051020 k( 116) = ( 0.2857143 -0.4252945 0.0753270), wk = 0.0051020 k( 117) = ( 0.2857143 -0.4252945 0.2510899), wk = 0.0051020 k( 118) = ( 0.2857143 -0.4252945 0.4268528), wk = 0.0051020 k( 119) = ( 0.2857143 -0.4252945 -0.8034877), wk = 0.0051020 k( 120) = ( 0.2857143 -0.4252945 -0.6277248), wk = 0.0051020 k( 121) = ( 0.2857143 -0.4252945 -0.4519618), wk = 0.0051020 k( 122) = ( 0.2857143 -0.4252945 -0.2761989), wk = 0.0051020 k( 123) = ( 0.2857143 -0.2824278 0.0000000), wk = 0.0051020 k( 124) = ( 0.2857143 -0.2824278 0.1757629), wk = 0.0102041 k( 125) = ( 0.2857143 -0.2824278 0.3515259), wk = 0.0102041 k( 126) = ( 0.2857143 -0.2824278 0.5272888), wk = 0.0102041 k( 127) = ( 0.2857143 -0.2824278 -0.7030517), wk = 0.0051020 k( 128) = ( 0.2857143 -0.1395611 0.1004360), wk = 0.0051020 k( 129) = ( 0.2857143 -0.1395611 0.2761989), wk = 0.0051020 k( 130) = ( 0.2857143 -0.1395611 0.4519618), wk = 0.0051020 k( 131) = ( 0.2857143 -0.1395611 0.6277248), wk = 0.0051020 k( 132) = ( 0.2857143 -0.1395611 -0.6026158), wk = 0.0051020 k( 133) = ( 0.2857143 -0.1395611 -0.4268528), wk = 0.0051020 k( 134) = ( 0.2857143 -0.1395611 -0.2510899), wk = 0.0051020 k( 135) = ( 0.2857143 -0.1395611 -0.0753270), wk = 0.0051020 k( 136) = ( 0.4285714 0.0049584 0.3013079), wk = 0.0051020 k( 137) = ( 0.4285714 0.0049584 0.4770708), wk = 0.0051020 k( 138) = ( 0.4285714 0.0049584 0.6528338), wk = 0.0051020 k( 139) = ( 0.4285714 0.0049584 0.8285967), wk = 0.0051020 k( 140) = ( 0.4285714 0.0049584 -0.4017438), wk = 0.0051020 k( 141) = ( 0.4285714 0.0049584 -0.2259809), wk = 0.0051020 k( 142) = ( 0.4285714 0.0049584 -0.0502180), wk = 0.0051020 k( 143) = ( 0.4285714 0.0049584 0.1255450), wk = 0.0051020 k( 144) = ( 0.4285714 0.1478251 0.4017438), wk = 0.0051020 k( 145) = ( 0.4285714 0.1478251 0.5775068), wk = 0.0051020 k( 146) = ( 0.4285714 0.1478251 0.7532697), wk = 0.0051020 k( 147) = ( 0.4285714 0.1478251 0.9290326), wk = 0.0051020 k( 148) = ( 0.4285714 0.1478251 -0.3013079), wk = 0.0051020 k( 149) = ( 0.4285714 0.1478251 -0.1255450), wk = 0.0051020 k( 150) = ( 0.4285714 0.1478251 0.0502180), wk = 0.0051020 k( 151) = ( 0.4285714 0.1478251 0.2259809), wk = 0.0051020 k( 152) = ( 0.4285714 0.2906918 0.5021798), wk = 0.0051020 k( 153) = ( 0.4285714 0.2906918 0.6779427), wk = 0.0051020 k( 154) = ( 0.4285714 0.2906918 0.8537057), wk = 0.0051020 k( 155) = ( 0.4285714 0.2906918 1.0294686), wk = 0.0051020 k( 156) = ( 0.4285714 0.2906918 -0.2008719), wk = 0.0051020 k( 157) = ( 0.4285714 0.2906918 -0.0251090), wk = 0.0051020 k( 158) = ( 0.4285714 0.2906918 0.1506539), wk = 0.0051020 k( 159) = ( 0.4285714 0.2906918 0.3264169), wk = 0.0051020 k( 160) = ( 0.4285714 0.4335585 0.6026158), wk = 0.0051020 k( 161) = ( 0.4285714 0.4335585 0.7783787), wk = 0.0051020 k( 162) = ( 0.4285714 0.4335585 0.9541416), wk = 0.0051020 k( 163) = ( 0.4285714 0.4335585 1.1299046), wk = 0.0051020 k( 164) = ( 0.4285714 0.4335585 -0.1004360), wk = 0.0051020 k( 165) = ( 0.4285714 0.4335585 0.0753270), wk = 0.0051020 k( 166) = ( 0.4285714 0.4335585 0.2510899), wk = 0.0051020 k( 167) = ( 0.4285714 0.4335585 0.4268528), wk = 0.0051020 k( 168) = ( 0.4285714 -0.4236417 -0.0000000), wk = 0.0051020 k( 169) = ( 0.4285714 -0.4236417 0.1757629), wk = 0.0102041 k( 170) = ( 0.4285714 -0.4236417 0.3515259), wk = 0.0102041 k( 171) = ( 0.4285714 -0.4236417 0.5272888), wk = 0.0102041 k( 172) = ( 0.4285714 -0.4236417 -0.7030517), wk = 0.0051020 k( 173) = ( 0.4285714 -0.2807750 0.1004360), wk = 0.0051020 k( 174) = ( 0.4285714 -0.2807750 0.2761989), wk = 0.0051020 k( 175) = ( 0.4285714 -0.2807750 0.4519618), wk = 0.0051020 k( 176) = ( 0.4285714 -0.2807750 0.6277248), wk = 0.0051020 k( 177) = ( 0.4285714 -0.2807750 -0.6026158), wk = 0.0051020 k( 178) = ( 0.4285714 -0.2807750 -0.4268528), wk = 0.0051020 k( 179) = ( 0.4285714 -0.2807750 -0.2510899), wk = 0.0051020 k( 180) = ( 0.4285714 -0.2807750 -0.0753270), wk = 0.0051020 k( 181) = ( 0.4285714 -0.1379083 0.2008719), wk = 0.0051020 k( 182) = ( 0.4285714 -0.1379083 0.3766349), wk = 0.0051020 k( 183) = ( 0.4285714 -0.1379083 0.5523978), wk = 0.0051020 k( 184) = ( 0.4285714 -0.1379083 0.7281607), wk = 0.0051020 k( 185) = ( 0.4285714 -0.1379083 -0.5021798), wk = 0.0051020 k( 186) = ( 0.4285714 -0.1379083 -0.3264169), wk = 0.0051020 k( 187) = ( 0.4285714 -0.1379083 -0.1506539), wk = 0.0051020 k( 188) = ( 0.4285714 -0.1379083 0.0251090), wk = 0.0051020 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0051020 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0051020 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0051020 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0025510 k( 6) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0051020 k( 7) = ( 0.0000000 0.1428571 0.1250000), wk = 0.0051020 k( 8) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0051020 k( 9) = ( 0.0000000 0.1428571 0.3750000), wk = 0.0051020 k( 10) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0051020 k( 11) = ( 0.0000000 0.1428571 -0.3750000), wk = 0.0051020 k( 12) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0051020 k( 13) = ( 0.0000000 0.1428571 -0.1250000), wk = 0.0051020 k( 14) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0051020 k( 15) = ( 0.0000000 0.2857143 0.1250000), wk = 0.0051020 k( 16) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0051020 k( 17) = ( 0.0000000 0.2857143 0.3750000), wk = 0.0051020 k( 18) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0051020 k( 19) = ( 0.0000000 0.2857143 -0.3750000), wk = 0.0051020 k( 20) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0051020 k( 21) = ( 0.0000000 0.2857143 -0.1250000), wk = 0.0051020 k( 22) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0051020 k( 23) = ( 0.0000000 0.4285714 0.1250000), wk = 0.0051020 k( 24) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0051020 k( 25) = ( 0.0000000 0.4285714 0.3750000), wk = 0.0051020 k( 26) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0051020 k( 27) = ( 0.0000000 0.4285714 -0.3750000), wk = 0.0051020 k( 28) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0051020 k( 29) = ( 0.0000000 0.4285714 -0.1250000), wk = 0.0051020 k( 30) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0051020 k( 31) = ( 0.1428571 0.0000000 0.1250000), wk = 0.0051020 k( 32) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0051020 k( 33) = ( 0.1428571 0.0000000 0.3750000), wk = 0.0051020 k( 34) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0051020 k( 35) = ( 0.1428571 0.0000000 -0.3750000), wk = 0.0051020 k( 36) = ( 0.1428571 0.0000000 -0.2500000), wk = 0.0051020 k( 37) = ( 0.1428571 0.0000000 -0.1250000), wk = 0.0051020 k( 38) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0051020 k( 39) = ( 0.1428571 0.1428571 0.1250000), wk = 0.0051020 k( 40) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0051020 k( 41) = ( 0.1428571 0.1428571 0.3750000), wk = 0.0051020 k( 42) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0051020 k( 43) = ( 0.1428571 0.1428571 -0.3750000), wk = 0.0051020 k( 44) = ( 0.1428571 0.1428571 -0.2500000), wk = 0.0051020 k( 45) = ( 0.1428571 0.1428571 -0.1250000), wk = 0.0051020 k( 46) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0051020 k( 47) = ( 0.1428571 0.2857143 0.1250000), wk = 0.0051020 k( 48) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0051020 k( 49) = ( 0.1428571 0.2857143 0.3750000), wk = 0.0051020 k( 50) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0051020 k( 51) = ( 0.1428571 0.2857143 -0.3750000), wk = 0.0051020 k( 52) = ( 0.1428571 0.2857143 -0.2500000), wk = 0.0051020 k( 53) = ( 0.1428571 0.2857143 -0.1250000), wk = 0.0051020 k( 54) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0051020 k( 55) = ( 0.1428571 0.4285714 0.1250000), wk = 0.0051020 k( 56) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0051020 k( 57) = ( 0.1428571 0.4285714 0.3750000), wk = 0.0051020 k( 58) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0051020 k( 59) = ( 0.1428571 0.4285714 -0.3750000), wk = 0.0051020 k( 60) = ( 0.1428571 0.4285714 -0.2500000), wk = 0.0051020 k( 61) = ( 0.1428571 0.4285714 -0.1250000), wk = 0.0051020 k( 62) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0051020 k( 63) = ( 0.1428571 -0.4285714 0.1250000), wk = 0.0051020 k( 64) = ( 0.1428571 -0.4285714 0.2500000), wk = 0.0051020 k( 65) = ( 0.1428571 -0.4285714 0.3750000), wk = 0.0051020 k( 66) = ( 0.1428571 -0.4285714 -0.5000000), wk = 0.0051020 k( 67) = ( 0.1428571 -0.4285714 -0.3750000), wk = 0.0051020 k( 68) = ( 0.1428571 -0.4285714 -0.2500000), wk = 0.0051020 k( 69) = ( 0.1428571 -0.4285714 -0.1250000), wk = 0.0051020 k( 70) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0051020 k( 71) = ( 0.1428571 -0.2857143 0.1250000), wk = 0.0051020 k( 72) = ( 0.1428571 -0.2857143 0.2500000), wk = 0.0051020 k( 73) = ( 0.1428571 -0.2857143 0.3750000), wk = 0.0051020 k( 74) = ( 0.1428571 -0.2857143 -0.5000000), wk = 0.0051020 k( 75) = ( 0.1428571 -0.2857143 -0.3750000), wk = 0.0051020 k( 76) = ( 0.1428571 -0.2857143 -0.2500000), wk = 0.0051020 k( 77) = ( 0.1428571 -0.2857143 -0.1250000), wk = 0.0051020 k( 78) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0051020 k( 79) = ( 0.1428571 -0.1428571 0.1250000), wk = 0.0102041 k( 80) = ( 0.1428571 -0.1428571 0.2500000), wk = 0.0102041 k( 81) = ( 0.1428571 -0.1428571 0.3750000), wk = 0.0102041 k( 82) = ( 0.1428571 -0.1428571 -0.5000000), wk = 0.0051020 k( 83) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0051020 k( 84) = ( 0.2857143 0.0000000 0.1250000), wk = 0.0051020 k( 85) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0051020 k( 86) = ( 0.2857143 0.0000000 0.3750000), wk = 0.0051020 k( 87) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0051020 k( 88) = ( 0.2857143 0.0000000 -0.3750000), wk = 0.0051020 k( 89) = ( 0.2857143 0.0000000 -0.2500000), wk = 0.0051020 k( 90) = ( 0.2857143 0.0000000 -0.1250000), wk = 0.0051020 k( 91) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0051020 k( 92) = ( 0.2857143 0.1428571 0.1250000), wk = 0.0051020 k( 93) = ( 0.2857143 0.1428571 0.2500000), wk = 0.0051020 k( 94) = ( 0.2857143 0.1428571 0.3750000), wk = 0.0051020 k( 95) = ( 0.2857143 0.1428571 -0.5000000), wk = 0.0051020 k( 96) = ( 0.2857143 0.1428571 -0.3750000), wk = 0.0051020 k( 97) = ( 0.2857143 0.1428571 -0.2500000), wk = 0.0051020 k( 98) = ( 0.2857143 0.1428571 -0.1250000), wk = 0.0051020 k( 99) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0051020 k( 100) = ( 0.2857143 0.2857143 0.1250000), wk = 0.0051020 k( 101) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0051020 k( 102) = ( 0.2857143 0.2857143 0.3750000), wk = 0.0051020 k( 103) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0051020 k( 104) = ( 0.2857143 0.2857143 -0.3750000), wk = 0.0051020 k( 105) = ( 0.2857143 0.2857143 -0.2500000), wk = 0.0051020 k( 106) = ( 0.2857143 0.2857143 -0.1250000), wk = 0.0051020 k( 107) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0051020 k( 108) = ( 0.2857143 0.4285714 0.1250000), wk = 0.0051020 k( 109) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0051020 k( 110) = ( 0.2857143 0.4285714 0.3750000), wk = 0.0051020 k( 111) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0051020 k( 112) = ( 0.2857143 0.4285714 -0.3750000), wk = 0.0051020 k( 113) = ( 0.2857143 0.4285714 -0.2500000), wk = 0.0051020 k( 114) = ( 0.2857143 0.4285714 -0.1250000), wk = 0.0051020 k( 115) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0051020 k( 116) = ( 0.2857143 -0.4285714 0.1250000), wk = 0.0051020 k( 117) = ( 0.2857143 -0.4285714 0.2500000), wk = 0.0051020 k( 118) = ( 0.2857143 -0.4285714 0.3750000), wk = 0.0051020 k( 119) = ( 0.2857143 -0.4285714 -0.5000000), wk = 0.0051020 k( 120) = ( 0.2857143 -0.4285714 -0.3750000), wk = 0.0051020 k( 121) = ( 0.2857143 -0.4285714 -0.2500000), wk = 0.0051020 k( 122) = ( 0.2857143 -0.4285714 -0.1250000), wk = 0.0051020 k( 123) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0051020 k( 124) = ( 0.2857143 -0.2857143 0.1250000), wk = 0.0102041 k( 125) = ( 0.2857143 -0.2857143 0.2500000), wk = 0.0102041 k( 126) = ( 0.2857143 -0.2857143 0.3750000), wk = 0.0102041 k( 127) = ( 0.2857143 -0.2857143 -0.5000000), wk = 0.0051020 k( 128) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0051020 k( 129) = ( 0.2857143 -0.1428571 0.1250000), wk = 0.0051020 k( 130) = ( 0.2857143 -0.1428571 0.2500000), wk = 0.0051020 k( 131) = ( 0.2857143 -0.1428571 0.3750000), wk = 0.0051020 k( 132) = ( 0.2857143 -0.1428571 -0.5000000), wk = 0.0051020 k( 133) = ( 0.2857143 -0.1428571 -0.3750000), wk = 0.0051020 k( 134) = ( 0.2857143 -0.1428571 -0.2500000), wk = 0.0051020 k( 135) = ( 0.2857143 -0.1428571 -0.1250000), wk = 0.0051020 k( 136) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0051020 k( 137) = ( 0.4285714 0.0000000 0.1250000), wk = 0.0051020 k( 138) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0051020 k( 139) = ( 0.4285714 0.0000000 0.3750000), wk = 0.0051020 k( 140) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0051020 k( 141) = ( 0.4285714 0.0000000 -0.3750000), wk = 0.0051020 k( 142) = ( 0.4285714 0.0000000 -0.2500000), wk = 0.0051020 k( 143) = ( 0.4285714 0.0000000 -0.1250000), wk = 0.0051020 k( 144) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0051020 k( 145) = ( 0.4285714 0.1428571 0.1250000), wk = 0.0051020 k( 146) = ( 0.4285714 0.1428571 0.2500000), wk = 0.0051020 k( 147) = ( 0.4285714 0.1428571 0.3750000), wk = 0.0051020 k( 148) = ( 0.4285714 0.1428571 -0.5000000), wk = 0.0051020 k( 149) = ( 0.4285714 0.1428571 -0.3750000), wk = 0.0051020 k( 150) = ( 0.4285714 0.1428571 -0.2500000), wk = 0.0051020 k( 151) = ( 0.4285714 0.1428571 -0.1250000), wk = 0.0051020 k( 152) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0051020 k( 153) = ( 0.4285714 0.2857143 0.1250000), wk = 0.0051020 k( 154) = ( 0.4285714 0.2857143 0.2500000), wk = 0.0051020 k( 155) = ( 0.4285714 0.2857143 0.3750000), wk = 0.0051020 k( 156) = ( 0.4285714 0.2857143 -0.5000000), wk = 0.0051020 k( 157) = ( 0.4285714 0.2857143 -0.3750000), wk = 0.0051020 k( 158) = ( 0.4285714 0.2857143 -0.2500000), wk = 0.0051020 k( 159) = ( 0.4285714 0.2857143 -0.1250000), wk = 0.0051020 k( 160) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0051020 k( 161) = ( 0.4285714 0.4285714 0.1250000), wk = 0.0051020 k( 162) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0051020 k( 163) = ( 0.4285714 0.4285714 0.3750000), wk = 0.0051020 k( 164) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0051020 k( 165) = ( 0.4285714 0.4285714 -0.3750000), wk = 0.0051020 k( 166) = ( 0.4285714 0.4285714 -0.2500000), wk = 0.0051020 k( 167) = ( 0.4285714 0.4285714 -0.1250000), wk = 0.0051020 k( 168) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0051020 k( 169) = ( 0.4285714 -0.4285714 0.1250000), wk = 0.0102041 k( 170) = ( 0.4285714 -0.4285714 0.2500000), wk = 0.0102041 k( 171) = ( 0.4285714 -0.4285714 0.3750000), wk = 0.0102041 k( 172) = ( 0.4285714 -0.4285714 -0.5000000), wk = 0.0051020 k( 173) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0051020 k( 174) = ( 0.4285714 -0.2857143 0.1250000), wk = 0.0051020 k( 175) = ( 0.4285714 -0.2857143 0.2500000), wk = 0.0051020 k( 176) = ( 0.4285714 -0.2857143 0.3750000), wk = 0.0051020 k( 177) = ( 0.4285714 -0.2857143 -0.5000000), wk = 0.0051020 k( 178) = ( 0.4285714 -0.2857143 -0.3750000), wk = 0.0051020 k( 179) = ( 0.4285714 -0.2857143 -0.2500000), wk = 0.0051020 k( 180) = ( 0.4285714 -0.2857143 -0.1250000), wk = 0.0051020 k( 181) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0051020 k( 182) = ( 0.4285714 -0.1428571 0.1250000), wk = 0.0051020 k( 183) = ( 0.4285714 -0.1428571 0.2500000), wk = 0.0051020 k( 184) = ( 0.4285714 -0.1428571 0.3750000), wk = 0.0051020 k( 185) = ( 0.4285714 -0.1428571 -0.5000000), wk = 0.0051020 k( 186) = ( 0.4285714 -0.1428571 -0.3750000), wk = 0.0051020 k( 187) = ( 0.4285714 -0.1428571 -0.2500000), wk = 0.0051020 k( 188) = ( 0.4285714 -0.1428571 -0.1250000), wk = 0.0051020 Dense grid: 24269 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18345 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 166, 20) NL pseudopotentials 0.04 Mb ( 83, 30) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 759) G-vector shells 0.00 Mb ( 352) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 166, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 30, 2, 20) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 11.99937, renormalised to 12.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 32.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 16.0 secs total energy = -19.53925960 Ry Harris-Foulkes estimate = -19.60514063 Ry estimated scf accuracy < 0.37386813 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 1.0 total cpu time spent up to now is 22.0 secs total energy = -19.48733284 Ry Harris-Foulkes estimate = -19.54233572 Ry estimated scf accuracy < 0.15618793 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 1.1 total cpu time spent up to now is 28.1 secs total energy = -19.49650270 Ry Harris-Foulkes estimate = -19.49652354 Ry estimated scf accuracy < 0.00042491 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-06, avg # of iterations = 5.1 total cpu time spent up to now is 39.5 secs total energy = -19.49671190 Ry Harris-Foulkes estimate = -19.49670737 Ry estimated scf accuracy < 0.00006933 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-07, avg # of iterations = 1.0 total cpu time spent up to now is 45.4 secs total energy = -19.49671771 Ry Harris-Foulkes estimate = -19.49671594 Ry estimated scf accuracy < 0.00000574 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.79E-08, avg # of iterations = 2.0 total cpu time spent up to now is 52.4 secs total energy = -19.49671850 Ry Harris-Foulkes estimate = -19.49671886 Ry estimated scf accuracy < 0.00000103 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.54E-09, avg # of iterations = 1.5 total cpu time spent up to now is 58.6 secs total energy = -19.49671860 Ry Harris-Foulkes estimate = -19.49671862 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.57E-10, avg # of iterations = 2.0 total cpu time spent up to now is 65.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2261 PWs) bands (ev): -9.8792 -9.8792 -4.4501 -4.4501 -3.9889 -3.9889 -2.0570 -2.0570 -2.0393 -2.0393 -2.0232 -2.0232 4.2524 4.2524 4.8160 4.8160 5.1843 5.1843 5.1916 5.1916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1758 ( 2281 PWs) bands (ev): -9.7037 -9.7037 -4.6388 -4.6388 -4.1200 -4.1200 -2.3358 -2.3357 -2.1744 -2.1657 -2.1440 -2.1352 4.5041 4.5055 4.9504 4.9505 5.2967 5.2979 5.8671 5.8671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3515 ( 2285 PWs) bands (ev): -9.1938 -9.1938 -5.1320 -5.1320 -4.4217 -4.4217 -3.0693 -3.0693 -2.4402 -2.4298 -2.4058 -2.3955 5.1511 5.1522 5.5863 5.5863 5.6924 5.6930 7.2941 7.2941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5273 ( 2295 PWs) bands (ev): -8.4288 -8.4288 -5.8634 -5.8634 -4.7425 -4.7425 -3.7452 -3.7452 -2.6719 -2.6632 -2.6449 -2.6363 5.9299 5.9303 6.1969 6.1970 6.3148 6.3155 7.9871 7.9871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7031 ( 2286 PWs) bands (ev): -7.8516 -7.8516 -6.4518 -6.4518 -4.8832 -4.8832 -3.9740 -3.9740 -2.7560 -2.7560 -2.7350 -2.7350 6.3509 6.3509 6.4628 6.4628 6.6889 6.6889 8.1534 8.1534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429 0.1004 ( 2280 PWs) bands (ev): -9.7047 -9.7047 -4.6779 -4.6779 -4.1435 -4.1435 -2.3399 -2.3385 -2.0968 -2.0963 -2.0674 -2.0665 4.4067 4.4072 4.8684 4.8699 5.3511 5.3511 5.9242 5.9249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429 0.2762 ( 2285 PWs) bands (ev): -9.3399 -9.3399 -5.1064 -5.1059 -4.3811 -4.3808 -2.8730 -2.8654 -2.2802 -2.2788 -2.1114 -2.1027 4.6283 4.6342 5.1634 5.1688 5.8103 5.8161 6.9451 6.9458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429 0.4520 ( 2301 PWs) bands (ev): -8.6841 -8.6841 -5.6679 -5.6672 -4.7589 -4.7583 -3.6563 -3.6502 -2.5245 -2.5235 -2.2008 -2.1923 5.1958 5.2021 5.7161 5.7193 6.5587 6.5629 7.6499 7.6523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429 0.6277 ( 2294 PWs) bands (ev): -7.9496 -7.9496 -6.2699 -6.2691 -5.1044 -5.1033 -4.1250 -4.1204 -2.6750 -2.6745 -2.2692 -2.2613 5.7145 5.7197 6.2972 6.2986 7.0307 7.0317 8.1263 8.1273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429-0.6026 ( 2295 PWs) bands (ev): -8.0361 -8.0360 -6.1943 -6.1935 -5.0721 -5.0710 -4.0902 -4.0854 -2.6627 -2.6621 -2.2633 -2.2554 5.6616 5.6669 6.2357 6.2371 7.0004 7.0018 8.0850 8.0859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429-0.4269 ( 2300 PWs) bands (ev): -8.7913 -8.7913 -5.5835 -5.5828 -4.6999 -4.6993 -3.5509 -3.5445 -2.4928 -2.4917 -2.1875 -2.1788 5.1078 5.1143 5.6254 5.6290 6.4557 6.4602 7.5609 7.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429-0.2511 ( 2280 PWs) bands (ev): -9.4117 -9.4117 -5.0326 -5.0322 -4.3365 -4.3362 -2.7714 -2.7639 -2.2451 -2.2437 -2.1020 -2.0936 4.5696 4.5751 5.1042 5.1097 5.7122 5.7179 6.7890 6.7896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429-0.0753 ( 2282 PWs) bands (ev): -9.7295 -9.7295 -4.6425 -4.6425 -4.1263 -4.1262 -2.3020 -2.2995 -2.0978 -2.0950 -2.0558 -2.0551 4.4015 4.4023 4.8514 4.8531 5.3352 5.3373 5.8202 5.8212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2009 ( 2295 PWs) bands (ev): -9.2060 -9.2060 -5.5075 -5.5075 -4.3869 -4.3869 -2.7011 -2.7000 -2.1990 -2.1988 -2.1509 -2.1501 4.6639 4.6678 4.9268 4.9313 5.5377 5.5377 7.1384 7.1398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857 0.3766 ( 2292 PWs) bands (ev): -8.7144 -8.7144 -6.0607 -6.0604 -4.6123 -4.6118 -3.2590 -3.2521 -2.3422 -2.3410 -2.0007 -1.9909 4.7677 4.7723 5.2688 5.2757 5.9994 6.0034 7.6799 7.6816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857 0.5524 ( 2298 PWs) bands (ev): -8.1102 -8.1102 -6.3281 -6.3274 -5.1471 -5.1454 -3.8932 -3.8881 -2.4943 -2.4935 -1.8439 -1.8333 5.1755 5.1812 5.7691 5.7743 6.8424 6.8445 7.9808 7.9827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857 0.7282 ( 2298 PWs) bands (ev): -7.8673 -7.8673 -6.2794 -6.2776 -5.5304 -5.5273 -4.0627 -4.0583 -2.5414 -2.5408 -1.8028 -1.7921 5.3795 5.3862 6.0458 6.0496 6.9763 6.9770 8.3011 8.3019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.5022 ( 2298 PWs) bands (ev): -8.2730 -8.2730 -6.2950 -6.2944 -4.9632 -4.9620 -3.7515 -3.7457 -2.4587 -2.4579 -1.8770 -1.8664 5.0528 5.0580 5.6189 5.6249 6.6251 6.6279 7.8875 7.8895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.3264 ( 2291 PWs) bands (ev): -8.8780 -8.8780 -5.9207 -5.9205 -4.5188 -4.5185 -3.0530 -3.0461 -2.2908 -2.2894 -2.0626 -2.0538 4.6919 4.6964 5.1545 5.1609 5.8008 5.8048 7.5741 7.5758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.1507 ( 2285 PWs) bands (ev): -9.2974 -9.2974 -5.3382 -5.3380 -4.3759 -4.3757 -2.6783 -2.6735 -2.1854 -2.1791 -2.1213 -2.1199 4.7077 4.7114 4.8344 4.8401 5.5723 5.5742 6.8953 6.8963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857 0.0251 ( 2275 PWs) bands (ev): -9.4137 -9.4137 -5.0396 -5.0389 -4.4192 -4.4184 -2.7412 -2.7316 -2.1168 -2.1031 -2.0728 -2.0686 4.6415 4.6473 4.8750 4.8759 5.8289 5.8309 6.5385 6.5390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286 0.3013 ( 2296 PWs) bands (ev): -8.5427 -8.5427 -6.5247 -6.5247 -4.5016 -4.5016 -2.8674 -2.8670 -2.2759 -2.2758 -2.2163 -2.2160 4.5104 4.5109 5.4739 5.4746 5.4809 5.4810 7.8892 7.8899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286 0.4771 ( 2303 PWs) bands (ev): -8.2945 -8.2945 -6.6376 -6.6375 -4.7135 -4.7129 -3.3459 -3.3392 -2.3031 -2.3015 -1.9766 -1.9664 4.6745 4.6765 5.4451 5.4525 6.1625 6.1653 7.8325 7.8343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286 0.6528 ( 2299 PWs) bands (ev): -8.2645 -8.2645 -6.1612 -6.1600 -5.2724 -5.2701 -3.7195 -3.7140 -2.3467 -2.3456 -1.7651 -1.7535 4.9216 4.9267 5.6697 5.6744 6.9691 6.9721 7.4884 7.4901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286 0.8286 ( 2301 PWs) bands (ev): -8.2626 -8.2626 -6.3929 -6.3925 -5.0192 -5.0178 -3.6170 -3.6110 -2.3337 -2.3324 -1.8255 -1.8142 4.8497 4.8534 5.5463 5.5523 6.8180 6.8215 7.4206 7.4232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.4017 ( 2297 PWs) bands (ev): -8.3740 -8.3740 -6.6771 -6.6770 -4.5741 -4.5739 -3.0904 -3.0839 -2.2772 -2.2746 -2.1220 -2.1138 4.5580 4.5594 5.4167 5.4241 5.7927 5.7970 8.0076 8.0091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.2260 ( 2291 PWs) bands (ev): -8.6764 -8.6764 -6.2980 -6.2980 -4.5276 -4.5273 -2.9437 -2.9376 -2.2244 -2.2162 -2.1812 -2.1738 4.5619 4.5623 5.3021 5.3085 5.6753 5.6794 7.5315 7.5321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.0502 ( 2296 PWs) bands (ev): -8.8710 -8.8710 -5.6757 -5.6748 -4.8326 -4.8311 -3.2609 -3.2533 -2.1788 -2.1765 -1.9583 -1.9469 4.6508 4.6553 5.3046 5.3090 6.4464 6.4512 6.6758 6.6787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286 0.1255 ( 2295 PWs) bands (ev): -8.8150 -8.8150 -5.9246 -5.9242 -4.6755 -4.6747 -3.1580 -3.1504 -2.1880 -2.1850 -2.0315 -2.0209 4.6498 4.6525 5.2165 5.2222 6.1584 6.1616 6.9241 6.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0017 0.1004 ( 2280 PWs) bands (ev): -9.7047 -9.7047 -4.6779 -4.6779 -4.1435 -4.1435 -2.3399 -2.3385 -2.0968 -2.0963 -2.0674 -2.0665 4.4067 4.4072 4.8684 4.8699 5.3511 5.3511 5.9242 5.9249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0017 0.2762 ( 2285 PWs) bands (ev): -9.3399 -9.3399 -5.1064 -5.1059 -4.3811 -4.3808 -2.8730 -2.8654 -2.2802 -2.2788 -2.1114 -2.1027 4.6283 4.6342 5.1634 5.1688 5.8103 5.8161 6.9451 6.9458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0017 0.4520 ( 2301 PWs) bands (ev): -8.6841 -8.6841 -5.6679 -5.6672 -4.7589 -4.7583 -3.6563 -3.6502 -2.5245 -2.5234 -2.2008 -2.1923 5.1958 5.2021 5.7161 5.7193 6.5587 6.5629 7.6500 7.6523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0017 0.6277 ( 2294 PWs) bands (ev): -7.9496 -7.9496 -6.2699 -6.2691 -5.1044 -5.1033 -4.1250 -4.1204 -2.6750 -2.6744 -2.2692 -2.2613 5.7145 5.7197 6.2972 6.2986 7.0307 7.0317 8.1263 8.1273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0017-0.6026 ( 2295 PWs) bands (ev): -8.0361 -8.0360 -6.1943 -6.1935 -5.0721 -5.0710 -4.0902 -4.0854 -2.6627 -2.6621 -2.2633 -2.2554 5.6616 5.6669 6.2357 6.2371 7.0004 7.0018 8.0850 8.0859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0017-0.4269 ( 2300 PWs) bands (ev): -8.7913 -8.7913 -5.5835 -5.5828 -4.6999 -4.6993 -3.5509 -3.5445 -2.4928 -2.4917 -2.1875 -2.1788 5.1078 5.1143 5.6254 5.6290 6.4557 6.4602 7.5609 7.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0017-0.2511 ( 2280 PWs) bands (ev): -9.4117 -9.4117 -5.0326 -5.0322 -4.3365 -4.3362 -2.7714 -2.7639 -2.2451 -2.2437 -2.1020 -2.0936 4.5696 4.5751 5.1042 5.1097 5.7122 5.7179 6.7890 6.7896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0017-0.0753 ( 2282 PWs) bands (ev): -9.7295 -9.7295 -4.6425 -4.6425 -4.1263 -4.1262 -2.3020 -2.2995 -2.0978 -2.0950 -2.0558 -2.0551 4.4015 4.4023 4.8514 4.8531 5.3352 5.3373 5.8202 5.8212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1445 0.2009 ( 2274 PWs) bands (ev): -9.4170 -9.4170 -5.0283 -5.0276 -4.4226 -4.4218 -2.7444 -2.7347 -2.1140 -2.1001 -2.0713 -2.0669 4.6361 4.6420 4.8811 4.8818 5.8428 5.8445 6.5338 6.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1445 0.3766 ( 2296 PWs) bands (ev): -8.8869 -8.8869 -5.5276 -5.5265 -4.7857 -4.7844 -3.4828 -3.4748 -2.1651 -2.1638 -2.0761 -2.0659 4.6561 4.6616 5.5919 5.5969 6.5531 6.5536 6.8500 6.8513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1445 0.5524 ( 2283 PWs) bands (ev): -8.1644 -8.1644 -6.0422 -6.0411 -5.1162 -5.1151 -4.2851 -4.2780 -2.2470 -2.2446 -2.1197 -2.1099 5.0014 5.0069 6.2791 6.2807 7.2699 7.2710 7.5175 7.5211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1445 0.7282 ( 2287 PWs) bands (ev): -7.7948 -7.7948 -6.3141 -6.3130 -5.2393 -5.2391 -4.5444 -4.5375 -2.2664 -2.2657 -2.1429 -2.1335 5.2368 5.2424 6.3054 6.3054 7.5874 7.5882 7.8395 7.8407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1445-0.5022 ( 2295 PWs) bands (ev): -8.3744 -8.3744 -5.8968 -5.8957 -5.0333 -5.0320 -4.0882 -4.0809 -2.2303 -2.2277 -2.1050 -2.0951 4.8826 4.8880 6.1545 6.1572 7.0805 7.0817 7.3246 7.3281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1445-0.3264 ( 2297 PWs) bands (ev): -9.0662 -9.0662 -5.3794 -5.3784 -4.6786 -4.6774 -3.2419 -3.2336 -2.1332 -2.1317 -2.0745 -2.0644 4.6101 4.6156 5.3454 5.3506 6.3325 6.3327 6.7164 6.7173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1445-0.1507 ( 2276 PWs) bands (ev): -9.5134 -9.5134 -4.9108 -4.9102 -4.3383 -4.3377 -2.5922 -2.5822 -2.1396 -2.1260 -2.0750 -2.0681 4.6333 4.6408 4.8631 4.8667 5.6930 5.6952 6.4813 6.4827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1445 0.0251 ( 2286 PWs) bands (ev): -9.6352 -9.6352 -4.7431 -4.7430 -4.2195 -4.2195 -2.3108 -2.3047 -2.1908 -2.1786 -2.1748 -2.1650 4.5236 4.5249 5.3504 5.3521 5.4901 5.4927 5.6486 5.6498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2874 0.3013 ( 2297 PWs) bands (ev): -8.8388 -8.8388 -5.8322 -5.8317 -4.7287 -4.7277 -3.2010 -3.1934 -2.1840 -2.1813 -2.0008 -1.9899 4.6554 4.6588 5.2370 5.2422 6.2924 6.2960 6.7927 6.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2874 0.4771 ( 2293 PWs) bands (ev): -8.2677 -8.2677 -6.2233 -6.2226 -5.0789 -5.0773 -3.9325 -3.9257 -2.1833 -2.1774 -1.8434 -1.8319 4.6533 4.6578 6.0335 6.0398 6.8880 6.8900 7.1514 7.1531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2874 0.6528 ( 2288 PWs) bands (ev): -7.8317 -7.8316 -6.2527 -6.2509 -5.4520 -5.4496 -4.5156 -4.5091 -2.1541 -2.1483 -1.7957 -1.7847 4.8705 4.8768 6.2464 6.2478 7.1059 7.1105 8.0686 8.0715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2874 0.8286 ( 2285 PWs) bands (ev): -7.9672 -7.9672 -6.2828 -6.2816 -5.3017 -5.2998 -4.3404 -4.3338 -2.1650 -2.1590 -1.8064 -1.7951 4.7765 4.7821 6.3330 6.3359 6.9359 6.9390 7.6650 7.6666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2874-0.4017 ( 2292 PWs) bands (ev): -8.5232 -8.5232 -6.0917 -6.0911 -4.9223 -4.9210 -3.5883 -3.5812 -2.1886 -2.1836 -1.8965 -1.8851 4.6142 4.6181 5.6383 5.6446 6.6998 6.7026 6.9740 6.9757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2874-0.2260 ( 2295 PWs) bands (ev): -9.0315 -9.0315 -5.6025 -5.6020 -4.6078 -4.6070 -3.0006 -2.9926 -2.2171 -2.2130 -2.0672 -2.0569 4.7417 4.7463 5.1182 5.1215 5.9977 6.0009 6.6731 6.6752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2874-0.0502 ( 2281 PWs) bands (ev): -9.2789 -9.2789 -5.1553 -5.1548 -4.4829 -4.4824 -2.8144 -2.8065 -2.3012 -2.2976 -2.1943 -2.1855 4.8731 4.8790 5.3029 5.3038 5.8487 5.8500 6.3426 6.3467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2874 0.1255 ( 2286 PWs) bands (ev): -9.2103 -9.2103 -5.3069 -5.3065 -4.5074 -4.5068 -2.8483 -2.8406 -2.3041 -2.3024 -2.1255 -2.1162 4.8363 4.8426 5.2243 5.2250 5.7677 5.7685 6.4991 6.5022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4303 0.4017 ( 2302 PWs) bands (ev): -8.2798 -8.2798 -6.5940 -6.5938 -4.7779 -4.7772 -3.4256 -3.4190 -2.3117 -2.3102 -1.9324 -1.9218 4.7210 4.7233 5.4618 5.4689 6.3159 6.3184 7.7366 7.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4303 0.5775 ( 2294 PWs) bands (ev): -8.1845 -8.1844 -6.3228 -6.3222 -5.0774 -5.0759 -3.9808 -3.9740 -2.2008 -2.1949 -1.8311 -1.8197 4.6817 4.6861 6.0768 6.0837 6.8748 6.8764 7.2183 7.2204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4303 0.7533 ( 2294 PWs) bands (ev): -8.1880 -8.1880 -6.1241 -6.1229 -5.2356 -5.2336 -4.1370 -4.1302 -2.1449 -2.1390 -1.8352 -1.8237 4.6732 4.6785 6.2738 6.2774 6.8342 6.8386 7.4405 7.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4303 0.9290 ( 2299 PWs) bands (ev): -8.2094 -8.2094 -6.5509 -6.5506 -4.8842 -4.8832 -3.6529 -3.6462 -2.2831 -2.2788 -1.8655 -1.8545 4.7014 4.7042 5.6956 5.7039 6.5377 6.5400 7.4972 7.4990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4303-0.3013 ( 2301 PWs) bands (ev): -8.4359 -8.4359 -6.4579 -6.4578 -4.6911 -4.6906 -3.2636 -3.2567 -2.3266 -2.3240 -2.0252 -2.0148 4.7612 4.7643 5.4256 5.4306 6.0246 6.0281 7.7106 7.7124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4303-0.1255 ( 2298 PWs) bands (ev): -8.6960 -8.6960 -5.9111 -5.9107 -4.7562 -4.7555 -3.3531 -3.3461 -2.3797 -2.3766 -2.0624 -2.0519 4.9909 4.9965 5.5161 5.5194 6.1319 6.1353 7.1774 7.1810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4303 0.0502 ( 2296 PWs) bands (ev): -8.7502 -8.7502 -5.6992 -5.6984 -4.8526 -4.8514 -3.4268 -3.4197 -2.3431 -2.3386 -2.0986 -2.0877 5.0678 5.0757 5.4560 5.4572 6.4572 6.4614 7.0102 7.0140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4303 0.2260 ( 2297 PWs) bands (ev): -8.5628 -8.5628 -6.2492 -6.2490 -4.6805 -4.6800 -3.2569 -3.2500 -2.3667 -2.3655 -2.0429 -2.0327 4.8353 4.8391 5.5976 5.6021 5.8231 5.8256 7.5107 7.5132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4269-0.2009 ( 2298 PWs) bands (ev): -8.6279 -8.6279 -6.1222 -6.1219 -4.6685 -4.6679 -3.3653 -3.3586 -2.3675 -2.3665 -1.9717 -1.9616 4.8164 4.8211 5.3330 5.3400 6.1128 6.1167 7.7294 7.7311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4269-0.0251 ( 2289 PWs) bands (ev): -8.7876 -8.7876 -5.6152 -5.6141 -4.8314 -4.8301 -3.6015 -3.5938 -2.1943 -2.1905 -2.0688 -2.0586 4.6940 4.6996 5.7014 5.7063 6.6512 6.6528 6.9463 6.9483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4269 0.1507 ( 2297 PWs) bands (ev): -8.6965 -8.6965 -5.9490 -5.9486 -4.7054 -4.7047 -3.4381 -3.4310 -2.3432 -2.3399 -1.9741 -1.9641 4.7987 4.8035 5.3904 5.3970 6.2735 6.2772 7.4439 7.4461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4269 0.3264 ( 2293 PWs) bands (ev): -8.4113 -8.4113 -6.4765 -6.4764 -4.6648 -4.6644 -3.3504 -3.3435 -2.3256 -2.3225 -2.0240 -2.0135 4.7571 4.7618 5.5653 5.5705 5.8944 5.8982 8.4055 8.4065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4269-0.9039 ( 2293 PWs) bands (ev): -8.1885 -8.1885 -6.5069 -6.5067 -4.8851 -4.8842 -3.6961 -3.6897 -2.3878 -2.3837 -1.9402 -1.9290 5.0076 5.0134 5.7909 5.7943 6.3826 6.3862 8.1608 8.1626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4269-0.7282 ( 2287 PWs) bands (ev): -8.1651 -8.1651 -6.0928 -6.0914 -5.2894 -5.2871 -4.0103 -4.0043 -2.3624 -2.3564 -1.9185 -1.9068 5.2233 5.2321 5.8856 5.8873 7.2578 7.2604 7.6498 7.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4269-0.5524 ( 2296 PWs) bands (ev): -8.1700 -8.1700 -6.3976 -6.3972 -4.9993 -4.9981 -3.8222 -3.8159 -2.3877 -2.3825 -1.9243 -1.9129 5.1051 5.1119 5.7976 5.8006 6.7032 6.7074 7.9042 7.9066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4269-0.3766 ( 2300 PWs) bands (ev): -8.3258 -8.3258 -6.5537 -6.5536 -4.7002 -4.6997 -3.4141 -3.4073 -2.3309 -2.3295 -2.0154 -2.0048 4.7864 4.7911 5.7286 5.7320 5.8686 5.8721 8.6100 8.6122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2841-0.1004 ( 2288 PWs) bands (ev): -9.2619 -9.2619 -5.1823 -5.1818 -4.4285 -4.4281 -2.9808 -2.9733 -2.3162 -2.3148 -2.1222 -2.1133 4.6954 4.7016 5.2280 5.2333 5.9142 5.9199 7.0883 7.0892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2841 0.0753 ( 2283 PWs) bands (ev): -9.2849 -9.2848 -5.1317 -5.1312 -4.4211 -4.4207 -2.9696 -2.9620 -2.3113 -2.3078 -2.1462 -2.1376 4.7545 4.7605 5.1879 5.1934 5.9041 5.9099 7.0334 7.0339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2841 0.2511 ( 2295 PWs) bands (ev): -8.9942 -8.9942 -5.6175 -5.6170 -4.5619 -4.5613 -3.1951 -3.1870 -2.2234 -2.2201 -2.0718 -2.0614 4.4644 4.4698 5.6823 5.6873 5.8688 5.8736 7.5746 7.5748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2841 0.4269 ( 2293 PWs) bands (ev): -8.4571 -8.4571 -6.0909 -6.0903 -4.8857 -4.8847 -3.7324 -3.7256 -2.3309 -2.3265 -1.9528 -1.9414 4.7703 4.7772 5.9895 5.9934 6.4827 6.4857 7.8130 7.8147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2841-0.8035 ( 2284 PWs) bands (ev): -7.9176 -7.9176 -6.2503 -6.2490 -5.3156 -5.3136 -4.3312 -4.3251 -2.3737 -2.3678 -1.9168 -1.9056 5.2825 5.2917 6.2708 6.2732 7.2183 7.2194 7.8017 7.8056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2841-0.6277 ( 2283 PWs) bands (ev): -7.8698 -7.8698 -6.2433 -6.2419 -5.3731 -5.3709 -4.3791 -4.3731 -2.3733 -2.3675 -1.9167 -1.9055 5.3391 5.3487 6.2859 6.2881 7.2225 7.2232 7.8659 7.8696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2841-0.4520 ( 2292 PWs) bands (ev): -8.3705 -8.3705 -6.1375 -6.1369 -4.9416 -4.9405 -3.8301 -3.8234 -2.3454 -2.3405 -1.9413 -1.9299 4.8447 4.8520 6.0309 6.0347 6.6142 6.6169 7.8366 7.8388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2841-0.2762 ( 2296 PWs) bands (ev): -8.9297 -8.9297 -5.6954 -5.6949 -4.5992 -4.5986 -3.2524 -3.2445 -2.2207 -2.2190 -2.0616 -2.0509 4.4718 4.4772 5.7804 5.7853 5.8707 5.8755 7.5916 7.5917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1412-0.0000 ( 2281 PWs) bands (ev): -9.6504 -9.6504 -4.6934 -4.6934 -4.1560 -4.1560 -2.4210 -2.4209 -2.2080 -2.1988 -2.1764 -2.1671 4.5772 4.5787 5.0172 5.0172 5.3340 5.3353 6.0368 6.0368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1412 0.1758 ( 2279 PWs) bands (ev): -9.4802 -9.4802 -4.9190 -4.9184 -4.3129 -4.3125 -2.7729 -2.7633 -2.1340 -2.1192 -2.1105 -2.1037 4.2509 4.2553 5.5687 5.5693 5.6419 5.6432 6.3857 6.3869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1412 0.3515 ( 2296 PWs) bands (ev): -8.9907 -8.9907 -5.4109 -5.4099 -4.6580 -4.6571 -3.3984 -3.3903 -2.2571 -2.2560 -2.1192 -2.1085 4.5286 4.5351 5.8995 5.9018 6.3315 6.3316 7.3678 7.3681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1412 0.5273 ( 2293 PWs) bands (ev): -8.2794 -8.2794 -5.9495 -5.9485 -5.0034 -5.0025 -4.1599 -4.1529 -2.3870 -2.3834 -2.1977 -2.1874 5.1960 5.2041 6.2845 6.2863 7.0519 7.0520 7.7391 7.7411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1412-0.7031 ( 2282 PWs) bands (ev): -7.7899 -7.7899 -6.3241 -6.3233 -5.1725 -5.1725 -4.4897 -4.4830 -2.4130 -2.4126 -2.2505 -2.2410 5.6635 5.6722 6.3602 6.3602 7.4259 7.4264 7.8391 7.8391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0033 0.2009 ( 2295 PWs) bands (ev): -9.2060 -9.2060 -5.5075 -5.5075 -4.3869 -4.3869 -2.7011 -2.7000 -2.1990 -2.1988 -2.1509 -2.1501 4.6639 4.6678 4.9268 4.9314 5.5377 5.5377 7.1384 7.1398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0033 0.3766 ( 2292 PWs) bands (ev): -8.7144 -8.7144 -6.0607 -6.0604 -4.6123 -4.6118 -3.2590 -3.2521 -2.3422 -2.3410 -2.0007 -1.9909 4.7677 4.7723 5.2688 5.2757 5.9994 6.0034 7.6799 7.6816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0033 0.5524 ( 2298 PWs) bands (ev): -8.1102 -8.1102 -6.3281 -6.3274 -5.1471 -5.1454 -3.8932 -3.8881 -2.4943 -2.4935 -1.8439 -1.8333 5.1755 5.1812 5.7691 5.7743 6.8424 6.8445 7.9808 7.9827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0033 0.7282 ( 2298 PWs) bands (ev): -7.8673 -7.8673 -6.2794 -6.2776 -5.5304 -5.5273 -4.0627 -4.0583 -2.5414 -2.5408 -1.8028 -1.7921 5.3795 5.3862 6.0458 6.0496 6.9763 6.9770 8.3011 8.3019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0033-0.5022 ( 2298 PWs) bands (ev): -8.2730 -8.2730 -6.2950 -6.2944 -4.9632 -4.9620 -3.7515 -3.7457 -2.4587 -2.4579 -1.8770 -1.8664 5.0528 5.0580 5.6189 5.6249 6.6251 6.6279 7.8875 7.8895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0033-0.3264 ( 2291 PWs) bands (ev): -8.8780 -8.8780 -5.9207 -5.9205 -4.5188 -4.5185 -3.0530 -3.0461 -2.2908 -2.2894 -2.0626 -2.0538 4.6919 4.6964 5.1545 5.1609 5.8008 5.8048 7.5741 7.5758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0033-0.1507 ( 2285 PWs) bands (ev): -9.2974 -9.2974 -5.3382 -5.3380 -4.3759 -4.3757 -2.6783 -2.6735 -2.1854 -2.1791 -2.1213 -2.1199 4.7077 4.7114 4.8344 4.8401 5.5723 5.5742 6.8953 6.8963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0033 0.0251 ( 2275 PWs) bands (ev): -9.4137 -9.4137 -5.0396 -5.0389 -4.4192 -4.4184 -2.7412 -2.7316 -2.1168 -2.1031 -2.0728 -2.0686 4.6415 4.6473 4.8750 4.8759 5.8289 5.8309 6.5385 6.5390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1462 0.3013 ( 2297 PWs) bands (ev): -8.8388 -8.8388 -5.8322 -5.8317 -4.7287 -4.7277 -3.2010 -3.1934 -2.1840 -2.1813 -2.0008 -1.9899 4.6554 4.6588 5.2370 5.2422 6.2924 6.2960 6.7927 6.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1462 0.4771 ( 2293 PWs) bands (ev): -8.2677 -8.2677 -6.2233 -6.2226 -5.0789 -5.0773 -3.9325 -3.9257 -2.1833 -2.1774 -1.8434 -1.8319 4.6533 4.6578 6.0335 6.0398 6.8880 6.8901 7.1514 7.1531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1462 0.6528 ( 2288 PWs) bands (ev): -7.8317 -7.8316 -6.2527 -6.2509 -5.4520 -5.4496 -4.5156 -4.5091 -2.1541 -2.1483 -1.7957 -1.7847 4.8705 4.8768 6.2464 6.2478 7.1059 7.1105 8.0686 8.0715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1462 0.8286 ( 2285 PWs) bands (ev): -7.9672 -7.9672 -6.2828 -6.2816 -5.3017 -5.2998 -4.3404 -4.3338 -2.1650 -2.1590 -1.8064 -1.7951 4.7766 4.7821 6.3330 6.3359 6.9359 6.9390 7.6650 7.6666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1462-0.4017 ( 2292 PWs) bands (ev): -8.5232 -8.5232 -6.0917 -6.0911 -4.9223 -4.9210 -3.5883 -3.5812 -2.1886 -2.1836 -1.8965 -1.8851 4.6142 4.6181 5.6383 5.6446 6.6998 6.7026 6.9740 6.9757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1462-0.2260 ( 2295 PWs) bands (ev): -9.0315 -9.0315 -5.6025 -5.6020 -4.6078 -4.6070 -3.0006 -2.9926 -2.2171 -2.2130 -2.0672 -2.0569 4.7417 4.7463 5.1182 5.1215 5.9977 6.0009 6.6731 6.6752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1462-0.0502 ( 2281 PWs) bands (ev): -9.2789 -9.2789 -5.1553 -5.1548 -4.4829 -4.4824 -2.8144 -2.8065 -2.3012 -2.2976 -2.1943 -2.1855 4.8731 4.8790 5.3029 5.3038 5.8487 5.8500 6.3426 6.3467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1462 0.1255 ( 2286 PWs) bands (ev): -9.2103 -9.2103 -5.3069 -5.3065 -4.5074 -4.5068 -2.8483 -2.8406 -2.3041 -2.3024 -2.1255 -2.1162 4.8363 4.8426 5.2243 5.2250 5.7677 5.7685 6.4991 6.5022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2890 0.4017 ( 2299 PWs) bands (ev): -8.2658 -8.2658 -6.0902 -6.0887 -5.3480 -5.3453 -3.7386 -3.7332 -2.3493 -2.3482 -1.7534 -1.7417 4.9341 4.9395 5.7085 5.7130 6.9184 6.9207 7.6157 7.6171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2890 0.5775 ( 2286 PWs) bands (ev): -7.8416 -7.8416 -6.2369 -6.2350 -5.5058 -5.5030 -4.4417 -4.4355 -2.1915 -2.1858 -1.7697 -1.7586 4.8848 4.8909 6.3008 6.3025 6.9610 6.9657 8.1565 8.1591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2890 0.7533 ( 2286 PWs) bands (ev): -7.7544 -7.7544 -6.2361 -6.2343 -5.4431 -5.4416 -4.7286 -4.7214 -2.0748 -2.0699 -1.8488 -1.8379 4.9143 4.9213 6.0807 6.0811 7.5169 7.5212 8.1246 8.1294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2890 0.9290 ( 2290 PWs) bands (ev): -8.0596 -8.0595 -6.1894 -6.1876 -5.4652 -5.4623 -3.9989 -3.9934 -2.3181 -2.3144 -1.7222 -1.7107 4.8842 4.8895 6.1683 6.1736 6.7570 6.7584 7.8732 7.8736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2890-0.3013 ( 2295 PWs) bands (ev): -8.5385 -8.5385 -5.8849 -5.8836 -5.1248 -5.1226 -3.5461 -3.5399 -2.3218 -2.3190 -1.8901 -1.8784 5.0323 5.0406 5.3638 5.3646 6.7680 6.7705 7.2743 7.2750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2890-0.1255 ( 2303 PWs) bands (ev): -8.8761 -8.8761 -5.4901 -5.4894 -4.7306 -4.7298 -3.3579 -3.3512 -2.3919 -2.3876 -2.2939 -2.2848 5.1371 5.1422 5.7069 5.7101 6.3841 6.3871 6.7999 6.8039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2890 0.0502 ( 2292 PWs) bands (ev): -8.9398 -8.9398 -5.3920 -5.3917 -4.6366 -4.6363 -3.2701 -3.2662 -2.4586 -2.4553 -2.4354 -2.4315 5.1914 5.1933 6.0550 6.0606 6.2893 6.2925 6.5442 6.5501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2890 0.2260 ( 2297 PWs) bands (ev): -8.7119 -8.7119 -5.7052 -5.7041 -4.9412 -4.9396 -3.4682 -3.4612 -2.3187 -2.3143 -2.0508 -2.0395 5.0674 5.0767 5.3964 5.3974 6.5886 6.5914 7.0544 7.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4319 0.5022 ( 2295 PWs) bands (ev): -7.9772 -7.9772 -6.3232 -6.3221 -5.3333 -5.3311 -3.9917 -3.9870 -2.5208 -2.5202 -1.8203 -1.8097 5.2831 5.2893 5.9094 5.9139 6.9552 6.9565 8.1489 8.1502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4319 0.6779 ( 2289 PWs) bands (ev): -7.9743 -7.9743 -6.1809 -6.1798 -5.1923 -5.1914 -4.4176 -4.4108 -2.2831 -2.2792 -2.1085 -2.0991 5.1216 5.1271 6.3209 6.3217 7.3684 7.3706 7.7443 7.7479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4319 0.8537 ( 2295 PWs) bands (ev): -7.9697 -7.9697 -6.2710 -6.2698 -5.3242 -5.3220 -4.1045 -4.0994 -2.4957 -2.4930 -1.8768 -1.8667 5.2199 5.2256 6.1268 6.1310 6.9176 6.9187 8.1221 8.1248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4319 1.0295 ( 2294 PWs) bands (ev): -8.0657 -8.0657 -6.3518 -6.3510 -5.2290 -5.2272 -3.9111 -3.9055 -2.4222 -2.4177 -1.8275 -1.8160 5.2605 5.2693 5.6745 5.6769 7.1708 7.1739 7.8144 7.8160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4319-0.2009 ( 2299 PWs) bands (ev): -8.3054 -8.3054 -6.0570 -6.0563 -5.0106 -5.0095 -3.9139 -3.9078 -2.4565 -2.4523 -2.0829 -2.0728 5.2471 5.2536 6.1292 6.1322 6.6999 6.7042 7.6536 7.6571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4319-0.0251 ( 2303 PWs) bands (ev): -8.4442 -8.4442 -5.7827 -5.7821 -4.8872 -4.8867 -3.8731 -3.8680 -2.5365 -2.5323 -2.4339 -2.4268 5.4579 5.4617 6.4770 6.4811 6.7939 6.7966 7.3323 7.3359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4319 0.1507 ( 2301 PWs) bands (ev): -8.3643 -8.3643 -5.9494 -5.9487 -4.9636 -4.9626 -3.8941 -3.8884 -2.5203 -2.5179 -2.1800 -2.1710 5.3265 5.3320 6.3106 6.3144 6.5969 6.6004 7.5873 7.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4319 0.3264 ( 2290 PWs) bands (ev): -8.1293 -8.1293 -6.2996 -6.2989 -5.1629 -5.1613 -3.9217 -3.9157 -2.3832 -2.3776 -1.8834 -1.8718 5.1918 5.1999 5.7688 5.7712 7.0947 7.0996 7.7199 7.7230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4253-0.1004 ( 2302 PWs) bands (ev): -8.4627 -8.4627 -5.8421 -5.8413 -4.8766 -4.8758 -3.8427 -3.8371 -2.5815 -2.5806 -2.2258 -2.2175 5.3678 5.3737 5.9012 5.9036 6.7477 6.7512 7.8235 7.8259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4253 0.0753 ( 2305 PWs) bands (ev): -8.4795 -8.4795 -5.8156 -5.8149 -4.8504 -4.8498 -3.8404 -3.8347 -2.5732 -2.5713 -2.2857 -2.2780 5.3823 5.3874 5.9639 5.9666 6.7097 6.7131 7.8028 7.8053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4253 0.2511 ( 2292 PWs) bands (ev): -8.2799 -8.2799 -6.1128 -6.1120 -5.0193 -5.0179 -3.9755 -3.9690 -2.4136 -2.4085 -1.9657 -1.9548 5.0530 5.0612 5.9974 6.0011 6.8463 6.8492 7.8582 7.8610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4253 0.4269 ( 2297 PWs) bands (ev): -8.0223 -8.0223 -6.3307 -6.3299 -5.1793 -5.1777 -4.0897 -4.0842 -2.4369 -2.4339 -1.8927 -1.8817 5.1339 5.1413 6.4179 6.4195 6.9726 6.9763 7.7835 7.7852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4253-0.8035 ( 2300 PWs) bands (ev): -7.9345 -7.9345 -6.1769 -6.1758 -5.2427 -5.2410 -4.3356 -4.3301 -2.5054 -2.5017 -2.0928 -2.0833 5.4944 5.5020 6.7796 6.7816 7.0873 7.0905 7.6869 7.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4253-0.6277 ( 2298 PWs) bands (ev): -7.9331 -7.9331 -6.1510 -6.1499 -5.2309 -5.2294 -4.3864 -4.3806 -2.4780 -2.4737 -2.1393 -2.1298 5.5160 5.5237 6.8049 6.8073 7.1286 7.1312 7.6869 7.6889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4253-0.4520 ( 2294 PWs) bands (ev): -7.9973 -7.9973 -6.3275 -6.3266 -5.2017 -5.2000 -4.1043 -4.0991 -2.4685 -2.4665 -1.9019 -1.8911 5.1940 5.2014 6.4723 6.4734 6.9795 6.9838 7.7779 7.7790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4253-0.2762 ( 2290 PWs) bands (ev): -8.2404 -8.2404 -6.1623 -6.1615 -5.0394 -5.0380 -4.0017 -3.9951 -2.3838 -2.3784 -1.9437 -1.9325 5.0174 5.0254 6.0588 6.0625 6.8626 6.8653 7.8361 7.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2824 0.0000 ( 2289 PWs) bands (ev): -8.9946 -8.9946 -5.3174 -5.3174 -4.5192 -4.5192 -3.2953 -3.2953 -2.5164 -2.5062 -2.4833 -2.4731 5.3751 5.3758 5.7856 5.7857 5.8583 5.8584 7.6908 7.6908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2824 0.1758 ( 2296 PWs) bands (ev): -8.8463 -8.8463 -5.5108 -5.5100 -4.7130 -4.7122 -3.5778 -3.5700 -2.3321 -2.3301 -2.1903 -2.1802 4.7702 4.7774 5.9484 5.9511 6.4750 6.4757 7.4960 7.4967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2824 0.3515 ( 2298 PWs) bands (ev): -8.4419 -8.4419 -5.9086 -5.9073 -5.1025 -5.1005 -3.8372 -3.8311 -2.3316 -2.3299 -1.8951 -1.8836 4.6949 4.7017 6.3384 6.3392 6.9423 6.9433 7.5239 7.5249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2824 0.5273 ( 2302 PWs) bands (ev): -7.9539 -7.9539 -6.1535 -6.1518 -5.3840 -5.3814 -4.3105 -4.3050 -2.3987 -2.3948 -1.8902 -1.8791 5.1616 5.1701 6.7314 6.7322 7.3145 7.3156 7.6192 7.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2824-0.7031 ( 2288 PWs) bands (ev): -7.7306 -7.7306 -6.1661 -6.1643 -5.3540 -5.3540 -4.8153 -4.8077 -2.2367 -2.2363 -2.0573 -2.0465 5.4493 5.4601 6.5807 6.5807 7.4666 7.4666 7.8441 7.8458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1396 0.1004 ( 2288 PWs) bands (ev): -9.2619 -9.2619 -5.1823 -5.1818 -4.4285 -4.4281 -2.9808 -2.9733 -2.3162 -2.3148 -2.1222 -2.1133 4.6954 4.7016 5.2280 5.2333 5.9142 5.9199 7.0883 7.0892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1396 0.2762 ( 2296 PWs) bands (ev): -8.9297 -8.9297 -5.6954 -5.6949 -4.5992 -4.5986 -3.2524 -3.2445 -2.2208 -2.2190 -2.0616 -2.0509 4.4718 4.4772 5.7804 5.7853 5.8707 5.8755 7.5916 7.5917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1396 0.4520 ( 2292 PWs) bands (ev): -8.3705 -8.3705 -6.1375 -6.1369 -4.9416 -4.9405 -3.8301 -3.8234 -2.3454 -2.3405 -1.9413 -1.9299 4.8447 4.8520 6.0309 6.0347 6.6142 6.6169 7.8366 7.8388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1396 0.6277 ( 2283 PWs) bands (ev): -7.8698 -7.8698 -6.2433 -6.2419 -5.3731 -5.3709 -4.3791 -4.3731 -2.3733 -2.3675 -1.9167 -1.9055 5.3391 5.3487 6.2859 6.2881 7.2225 7.2232 7.8659 7.8696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1396-0.6026 ( 2284 PWs) bands (ev): -7.9176 -7.9176 -6.2503 -6.2490 -5.3156 -5.3136 -4.3312 -4.3251 -2.3737 -2.3678 -1.9168 -1.9056 5.2825 5.2917 6.2708 6.2732 7.2183 7.2194 7.8017 7.8056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1396-0.4269 ( 2293 PWs) bands (ev): -8.4571 -8.4571 -6.0909 -6.0903 -4.8857 -4.8847 -3.7324 -3.7256 -2.3309 -2.3265 -1.9528 -1.9414 4.7703 4.7772 5.9895 5.9934 6.4827 6.4857 7.8130 7.8146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1396-0.2511 ( 2295 PWs) bands (ev): -8.9942 -8.9942 -5.6175 -5.6170 -4.5619 -4.5613 -3.1951 -3.1870 -2.2234 -2.2201 -2.0718 -2.0614 4.4644 4.4698 5.6823 5.6873 5.8688 5.8736 7.5746 7.5748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1396-0.0753 ( 2283 PWs) bands (ev): -9.2849 -9.2848 -5.1317 -5.1312 -4.4211 -4.4207 -2.9696 -2.9620 -2.3113 -2.3078 -2.1462 -2.1376 4.7545 4.7605 5.1879 5.1934 5.9041 5.9099 7.0334 7.0339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0050 0.3013 ( 2296 PWs) bands (ev): -8.5427 -8.5427 -6.5247 -6.5247 -4.5016 -4.5016 -2.8674 -2.8670 -2.2759 -2.2758 -2.2163 -2.2160 4.5104 4.5109 5.4739 5.4746 5.4809 5.4810 7.8892 7.8899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0050 0.4771 ( 2303 PWs) bands (ev): -8.2945 -8.2945 -6.6376 -6.6375 -4.7135 -4.7129 -3.3459 -3.3392 -2.3031 -2.3015 -1.9766 -1.9664 4.6745 4.6765 5.4451 5.4525 6.1625 6.1653 7.8325 7.8343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0050 0.6528 ( 2299 PWs) bands (ev): -8.2645 -8.2645 -6.1612 -6.1600 -5.2724 -5.2701 -3.7195 -3.7140 -2.3467 -2.3456 -1.7651 -1.7535 4.9216 4.9267 5.6697 5.6744 6.9691 6.9721 7.4884 7.4901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0050 0.8286 ( 2301 PWs) bands (ev): -8.2626 -8.2626 -6.3929 -6.3925 -5.0192 -5.0178 -3.6170 -3.6110 -2.3337 -2.3324 -1.8255 -1.8142 4.8497 4.8534 5.5463 5.5523 6.8180 6.8215 7.4206 7.4232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0050-0.4017 ( 2297 PWs) bands (ev): -8.3740 -8.3740 -6.6771 -6.6770 -4.5741 -4.5739 -3.0904 -3.0839 -2.2772 -2.2746 -2.1220 -2.1138 4.5580 4.5594 5.4167 5.4241 5.7927 5.7970 8.0076 8.0091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0050-0.2260 ( 2291 PWs) bands (ev): -8.6764 -8.6764 -6.2980 -6.2980 -4.5276 -4.5273 -2.9437 -2.9376 -2.2244 -2.2161 -2.1812 -2.1738 4.5619 4.5623 5.3021 5.3085 5.6753 5.6794 7.5315 7.5321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0050-0.0502 ( 2296 PWs) bands (ev): -8.8710 -8.8710 -5.6757 -5.6748 -4.8326 -4.8311 -3.2609 -3.2533 -2.1788 -2.1765 -1.9583 -1.9469 4.6508 4.6553 5.3046 5.3090 6.4464 6.4512 6.6758 6.6787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0050 0.1255 ( 2295 PWs) bands (ev): -8.8150 -8.8150 -5.9246 -5.9242 -4.6755 -4.6747 -3.1580 -3.1504 -2.1880 -2.1850 -2.0315 -2.0209 4.6498 4.6525 5.2165 5.2222 6.1584 6.1616 6.9241 6.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1478 0.4017 ( 2302 PWs) bands (ev): -8.2798 -8.2798 -6.5940 -6.5938 -4.7779 -4.7772 -3.4256 -3.4190 -2.3117 -2.3102 -1.9324 -1.9218 4.7210 4.7233 5.4618 5.4689 6.3159 6.3184 7.7366 7.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1478 0.5775 ( 2294 PWs) bands (ev): -8.1845 -8.1844 -6.3228 -6.3222 -5.0774 -5.0759 -3.9808 -3.9740 -2.2008 -2.1949 -1.8311 -1.8197 4.6817 4.6861 6.0768 6.0837 6.8748 6.8764 7.2183 7.2204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1478 0.7533 ( 2294 PWs) bands (ev): -8.1880 -8.1880 -6.1241 -6.1229 -5.2356 -5.2336 -4.1370 -4.1302 -2.1449 -2.1390 -1.8352 -1.8237 4.6732 4.6785 6.2738 6.2774 6.8342 6.8386 7.4405 7.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1478 0.9290 ( 2299 PWs) bands (ev): -8.2094 -8.2094 -6.5509 -6.5506 -4.8842 -4.8832 -3.6529 -3.6462 -2.2831 -2.2788 -1.8655 -1.8545 4.7014 4.7042 5.6956 5.7039 6.5377 6.5400 7.4972 7.4990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1478-0.3013 ( 2301 PWs) bands (ev): -8.4359 -8.4359 -6.4579 -6.4578 -4.6911 -4.6906 -3.2636 -3.2567 -2.3266 -2.3240 -2.0252 -2.0148 4.7612 4.7643 5.4256 5.4306 6.0246 6.0281 7.7106 7.7124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1478-0.1255 ( 2298 PWs) bands (ev): -8.6960 -8.6960 -5.9111 -5.9107 -4.7562 -4.7555 -3.3531 -3.3461 -2.3797 -2.3766 -2.0624 -2.0519 4.9909 4.9965 5.5161 5.5194 6.1319 6.1353 7.1774 7.1810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1478 0.0502 ( 2296 PWs) bands (ev): -8.7502 -8.7502 -5.6992 -5.6984 -4.8526 -4.8514 -3.4268 -3.4197 -2.3431 -2.3386 -2.0986 -2.0877 5.0678 5.0757 5.4560 5.4572 6.4572 6.4614 7.0102 7.0140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1478 0.2260 ( 2297 PWs) bands (ev): -8.5628 -8.5628 -6.2492 -6.2490 -4.6805 -4.6800 -3.2569 -3.2500 -2.3667 -2.3655 -2.0429 -2.0327 4.8353 4.8391 5.5976 5.6021 5.8231 5.8256 7.5107 7.5132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2907 0.5022 ( 2295 PWs) bands (ev): -7.9772 -7.9772 -6.3232 -6.3221 -5.3333 -5.3311 -3.9917 -3.9870 -2.5208 -2.5202 -1.8203 -1.8097 5.2831 5.2893 5.9094 5.9139 6.9552 6.9565 8.1489 8.1502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2907 0.6779 ( 2289 PWs) bands (ev): -7.9743 -7.9743 -6.1809 -6.1798 -5.1923 -5.1914 -4.4176 -4.4108 -2.2831 -2.2792 -2.1085 -2.0991 5.1216 5.1271 6.3209 6.3217 7.3684 7.3706 7.7443 7.7479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2907 0.8537 ( 2295 PWs) bands (ev): -7.9697 -7.9697 -6.2710 -6.2698 -5.3242 -5.3220 -4.1045 -4.0994 -2.4957 -2.4930 -1.8768 -1.8667 5.2199 5.2256 6.1268 6.1310 6.9176 6.9187 8.1221 8.1248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2907 1.0295 ( 2294 PWs) bands (ev): -8.0657 -8.0657 -6.3518 -6.3510 -5.2290 -5.2272 -3.9111 -3.9055 -2.4222 -2.4177 -1.8275 -1.8160 5.2605 5.2693 5.6745 5.6769 7.1708 7.1739 7.8144 7.8160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2907-0.2009 ( 2299 PWs) bands (ev): -8.3054 -8.3054 -6.0570 -6.0563 -5.0106 -5.0095 -3.9139 -3.9078 -2.4565 -2.4523 -2.0829 -2.0728 5.2471 5.2536 6.1292 6.1322 6.6999 6.7042 7.6536 7.6571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2907-0.0251 ( 2303 PWs) bands (ev): -8.4442 -8.4442 -5.7827 -5.7821 -4.8872 -4.8867 -3.8731 -3.8680 -2.5365 -2.5323 -2.4339 -2.4268 5.4579 5.4617 6.4770 6.4811 6.7939 6.7966 7.3323 7.3359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2907 0.1507 ( 2301 PWs) bands (ev): -8.3643 -8.3643 -5.9494 -5.9487 -4.9636 -4.9626 -3.8941 -3.8884 -2.5203 -2.5179 -2.1800 -2.1710 5.3265 5.3320 6.3106 6.3144 6.5969 6.6004 7.5873 7.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2907 0.3264 ( 2290 PWs) bands (ev): -8.1293 -8.1293 -6.2996 -6.2989 -5.1629 -5.1613 -3.9217 -3.9157 -2.3832 -2.3776 -1.8834 -1.8718 5.1918 5.1999 5.7688 5.7712 7.0947 7.0996 7.7199 7.7230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4336 0.6026 ( 2289 PWs) bands (ev): -7.8204 -7.8204 -6.3855 -6.3848 -5.1471 -5.1460 -4.1691 -4.1646 -2.6909 -2.6905 -2.2768 -2.2691 5.7886 5.7937 6.3833 6.3846 7.0625 7.0638 8.1821 8.1839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4336 0.7784 ( 2286 PWs) bands (ev): -7.8246 -7.8246 -6.3987 -6.3981 -5.0919 -5.0911 -4.1705 -4.1658 -2.6825 -2.6810 -2.3493 -2.3421 5.7873 5.7916 6.4615 6.4626 7.0486 7.0500 8.1355 8.1372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4336 0.9541 ( 2282 PWs) bands (ev): -7.7988 -7.7988 -6.2632 -6.2616 -5.4406 -5.4380 -4.3530 -4.3476 -2.4663 -2.4614 -1.9492 -1.9388 5.5453 5.5554 6.2025 6.2034 7.1837 7.1842 8.1105 8.1137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4336 1.1299 ( 2287 PWs) bands (ev): -7.8728 -7.8728 -6.1456 -6.1441 -5.3361 -5.3343 -4.5409 -4.5343 -2.3094 -2.3031 -2.0457 -2.0344 5.3779 5.3871 6.6249 6.6276 7.2084 7.2098 7.7986 7.8003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4336-0.1004 ( 2301 PWs) bands (ev): -7.9995 -7.9995 -6.0970 -6.0965 -5.0379 -5.0376 -4.2667 -4.2619 -2.5881 -2.5837 -2.5303 -2.5235 5.8523 5.8570 7.0489 7.0516 7.1987 7.2001 7.5130 7.5154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4336 0.0753 ( 2297 PWs) bands (ev): -8.0106 -8.0106 -6.0959 -6.0954 -5.0070 -5.0069 -4.2177 -4.2138 -2.6266 -2.6225 -2.5901 -2.5846 5.9195 5.9231 7.0950 7.0977 7.1942 7.1956 7.4647 7.4671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4336 0.2511 ( 2289 PWs) bands (ev): -7.8923 -7.8923 -6.1337 -6.1322 -5.2932 -5.2917 -4.5285 -4.5219 -2.3317 -2.3256 -2.1027 -2.0916 5.4190 5.4278 6.6958 6.6985 7.2064 7.2078 7.7663 7.7680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4336 0.4269 ( 2283 PWs) bands (ev): -7.8008 -7.8008 -6.2423 -6.2406 -5.4578 -5.4552 -4.3983 -4.3926 -2.4161 -2.4107 -1.9272 -1.9164 5.4794 5.4896 6.2425 6.2438 7.1988 7.1995 8.0472 8.0502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4236-0.0000 ( 2295 PWs) bands (ev): -8.0920 -8.0920 -6.2048 -6.2048 -4.8355 -4.8355 -3.9009 -3.9009 -2.7296 -2.7235 -2.7065 -2.7004 6.1968 6.1973 6.3682 6.3683 6.5506 6.5513 8.1068 8.1068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4236 0.1758 ( 2296 PWs) bands (ev): -8.0077 -8.0077 -6.1748 -6.1741 -5.0634 -5.0630 -4.3074 -4.3008 -2.4592 -2.4568 -2.3045 -2.2952 5.5619 5.5698 6.3432 6.3440 7.2065 7.2067 7.8755 7.8766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4236 0.3515 ( 2285 PWs) bands (ev): -7.8412 -7.8412 -6.1642 -6.1625 -5.3543 -5.3524 -4.6140 -4.6072 -2.2772 -2.2722 -1.9677 -1.9565 5.2614 5.2710 6.6277 6.6280 7.3855 7.3871 7.6830 7.6836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4236 0.5273 ( 2294 PWs) bands (ev): -7.7708 -7.7707 -6.2134 -6.2120 -5.3436 -5.3416 -4.4544 -4.4495 -2.5702 -2.5676 -2.1508 -2.1420 5.7331 5.7417 7.0079 7.0085 7.1369 7.1381 7.8333 7.8348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4236-0.7031 ( 2294 PWs) bands (ev): -7.7770 -7.7770 -6.2696 -6.2690 -5.1018 -5.1018 -4.4008 -4.3962 -2.6077 -2.6068 -2.5568 -2.5515 6.1050 6.1111 7.1054 7.1054 7.3835 7.3835 7.5338 7.5361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2808 0.1004 ( 2302 PWs) bands (ev): -8.4627 -8.4627 -5.8421 -5.8413 -4.8766 -4.8758 -3.8427 -3.8371 -2.5815 -2.5806 -2.2258 -2.2175 5.3678 5.3737 5.9012 5.9036 6.7477 6.7512 7.8236 7.8260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2808 0.2762 ( 2290 PWs) bands (ev): -8.2404 -8.2404 -6.1623 -6.1615 -5.0394 -5.0380 -4.0017 -3.9951 -2.3838 -2.3784 -1.9437 -1.9325 5.0174 5.0254 6.0588 6.0625 6.8626 6.8653 7.8361 7.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2808 0.4520 ( 2294 PWs) bands (ev): -7.9973 -7.9973 -6.3275 -6.3266 -5.2017 -5.2000 -4.1043 -4.0991 -2.4685 -2.4665 -1.9019 -1.8911 5.1940 5.2014 6.4723 6.4734 6.9795 6.9838 7.7779 7.7790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2808 0.6277 ( 2298 PWs) bands (ev): -7.9331 -7.9331 -6.1510 -6.1499 -5.2309 -5.2294 -4.3864 -4.3806 -2.4780 -2.4737 -2.1393 -2.1298 5.5160 5.5237 6.8049 6.8073 7.1286 7.1312 7.6869 7.6889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2808-0.6026 ( 2300 PWs) bands (ev): -7.9345 -7.9345 -6.1769 -6.1758 -5.2427 -5.2410 -4.3356 -4.3301 -2.5054 -2.5017 -2.0928 -2.0833 5.4944 5.5020 6.7796 6.7816 7.0873 7.0905 7.6869 7.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2808-0.4269 ( 2297 PWs) bands (ev): -8.0223 -8.0223 -6.3307 -6.3299 -5.1793 -5.1777 -4.0897 -4.0842 -2.4369 -2.4339 -1.8927 -1.8817 5.1339 5.1413 6.4179 6.4195 6.9726 6.9763 7.7835 7.7852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2808-0.2511 ( 2292 PWs) bands (ev): -8.2799 -8.2799 -6.1128 -6.1120 -5.0193 -5.0179 -3.9755 -3.9690 -2.4136 -2.4085 -1.9657 -1.9548 5.0530 5.0612 5.9974 6.0011 6.8463 6.8492 7.8582 7.8610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2808-0.0753 ( 2305 PWs) bands (ev): -8.4795 -8.4795 -5.8156 -5.8149 -4.8504 -4.8498 -3.8404 -3.8347 -2.5732 -2.5713 -2.2857 -2.2780 5.3823 5.3874 5.9639 5.9666 6.7097 6.7131 7.8028 7.8053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1379 0.2009 ( 2298 PWs) bands (ev): -8.6279 -8.6279 -6.1222 -6.1219 -4.6685 -4.6679 -3.3653 -3.3586 -2.3675 -2.3665 -1.9717 -1.9616 4.8164 4.8211 5.3330 5.3400 6.1128 6.1167 7.7294 7.7311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1379 0.3766 ( 2300 PWs) bands (ev): -8.3258 -8.3258 -6.5537 -6.5536 -4.7002 -4.6997 -3.4141 -3.4073 -2.3309 -2.3295 -2.0154 -2.0048 4.7864 4.7911 5.7286 5.7320 5.8686 5.8721 8.6101 8.6122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1379 0.5524 ( 2296 PWs) bands (ev): -8.1700 -8.1700 -6.3976 -6.3972 -4.9993 -4.9981 -3.8222 -3.8159 -2.3877 -2.3825 -1.9243 -1.9129 5.1051 5.1119 5.7976 5.8006 6.7032 6.7074 7.9042 7.9066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1379 0.7282 ( 2287 PWs) bands (ev): -8.1651 -8.1651 -6.0928 -6.0914 -5.2894 -5.2871 -4.0103 -4.0043 -2.3624 -2.3564 -1.9185 -1.9068 5.2233 5.2321 5.8856 5.8873 7.2578 7.2604 7.6498 7.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1379-0.5022 ( 2293 PWs) bands (ev): -8.1885 -8.1885 -6.5069 -6.5067 -4.8851 -4.8842 -3.6961 -3.6897 -2.3878 -2.3837 -1.9402 -1.9290 5.0076 5.0134 5.7909 5.7943 6.3826 6.3862 8.1608 8.1626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1379-0.3264 ( 2293 PWs) bands (ev): -8.4113 -8.4113 -6.4765 -6.4764 -4.6648 -4.6644 -3.3504 -3.3435 -2.3256 -2.3225 -2.0240 -2.0135 4.7571 4.7618 5.5653 5.5705 5.8944 5.8982 8.4055 8.4065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1379-0.1507 ( 2297 PWs) bands (ev): -8.6965 -8.6965 -5.9490 -5.9486 -4.7054 -4.7047 -3.4381 -3.4310 -2.3432 -2.3399 -1.9741 -1.9641 4.7987 4.8035 5.3904 5.3970 6.2735 6.2772 7.4439 7.4461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1379 0.0251 ( 2289 PWs) bands (ev): -8.7876 -8.7876 -5.6152 -5.6141 -4.8314 -4.8301 -3.6015 -3.5938 -2.1943 -2.1905 -2.0688 -2.0586 4.6940 4.6996 5.7014 5.7063 6.6512 6.6528 6.9463 6.9483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.6335 ev ! total energy = -19.49671862 Ry Harris-Foulkes estimate = -19.49671862 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 1.56695695 Ry hartree contribution = 2.52847954 Ry xc contribution = -10.61507739 Ry ewald contribution = -12.97707771 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SiH8.save init_run : 3.20s CPU 3.86s WALL ( 1 calls) electrons : 59.71s CPU 60.94s WALL ( 1 calls) Called by init_run: wfcinit : 2.91s CPU 3.08s WALL ( 1 calls) potinit : 0.04s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 50.66s CPU 51.47s WALL ( 8 calls) sum_band : 8.91s CPU 9.05s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.11s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.09s WALL ( 9 calls) newd : 0.03s CPU 0.05s WALL ( 9 calls) mix_rho : 0.04s CPU 0.10s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.11s WALL ( 3196 calls) cegterg : 49.76s CPU 50.83s WALL ( 1504 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.06s WALL ( 1504 calls) addusdens : 0.01s CPU 0.02s WALL ( 8 calls) Called by *egterg: h_psi : 44.62s CPU 46.43s WALL ( 5147 calls) s_psi : 0.27s CPU 0.39s WALL ( 5147 calls) g_psi : 0.05s CPU 0.05s WALL ( 3455 calls) cdiaghg : 4.24s CPU 4.32s WALL ( 4959 calls) cegterg:over : 0.77s CPU 0.87s WALL ( 3455 calls) cegterg:upda : 0.31s CPU 0.32s WALL ( 3455 calls) cegterg:last : 0.17s CPU 0.17s WALL ( 1530 calls) Called by h_psi: h_psi:vloc : 43.87s CPU 45.32s WALL ( 5147 calls) h_psi:vnl : 0.74s CPU 1.07s WALL ( 5147 calls) add_vuspsi : 0.21s CPU 0.32s WALL ( 5147 calls) General routines calbec : 0.72s CPU 0.95s WALL ( 6651 calls) fft : 0.11s CPU 0.17s WALL ( 263 calls) ffts : 0.01s CPU 0.02s WALL ( 68 calls) fftw : 51.19s CPU 51.85s WALL ( 381308 calls) interpolate : 0.04s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 42.15s CPU 35.30s WALL ( 381639 calls) PWSCF : 1m 7.57s CPU 1m13.23s WALL This run was terminated on: 16: 6:44 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=