Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:18: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 34 11 981 582 107 Max 48 35 12 985 600 109 Sum 1717 1225 401 35377 21237 3899 bravais-lattice index = 14 lattice parameter (alat) = 13.0763 a.u. unit-cell volume = 579.3758 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.076287 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.841823 celldm(5)= 0.841823 celldm(6)= 0.841823 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.841823 0.539754 0.000000 ) a(3) = ( 0.841823 0.246700 0.480077 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.559640 -0.952055 ) b(2) = ( 0.000000 1.852695 -0.952055 ) b(3) = ( 0.000000 0.000000 2.082999 ) PseudoPot. # 1 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) I 7.00 126.90450 I( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.2603749), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.5207498), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.7811247), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -1.0414997), wk = 0.0019531 k( 6) = ( 0.0000000 0.2315868 -0.1190068), wk = 0.0039062 k( 7) = ( 0.0000000 0.2315868 0.1413681), wk = 0.0039062 k( 8) = ( 0.0000000 0.2315868 0.4017430), wk = 0.0039062 k( 9) = ( 0.0000000 0.2315868 0.6621179), wk = 0.0039062 k( 10) = ( 0.0000000 0.2315868 -1.1605065), wk = 0.0039062 k( 11) = ( 0.0000000 0.2315868 -0.9001316), wk = 0.0039062 k( 12) = ( 0.0000000 0.2315868 -0.6397567), wk = 0.0039062 k( 13) = ( 0.0000000 0.2315868 -0.3793818), wk = 0.0039062 k( 14) = ( 0.0000000 0.4631737 -0.2380137), wk = 0.0039062 k( 15) = ( 0.0000000 0.4631737 0.0223612), wk = 0.0039062 k( 16) = ( 0.0000000 0.4631737 0.2827361), wk = 0.0039062 k( 17) = ( 0.0000000 0.4631737 0.5431111), wk = 0.0039062 k( 18) = ( 0.0000000 0.4631737 -1.2795133), wk = 0.0039062 k( 19) = ( 0.0000000 0.4631737 -1.0191384), wk = 0.0039062 k( 20) = ( 0.0000000 0.4631737 -0.7587635), wk = 0.0039062 k( 21) = ( 0.0000000 0.4631737 -0.4983886), wk = 0.0039062 k( 22) = ( 0.0000000 0.6947605 -0.3570205), wk = 0.0039062 k( 23) = ( 0.0000000 0.6947605 -0.0966456), wk = 0.0039062 k( 24) = ( 0.0000000 0.6947605 0.1637293), wk = 0.0039062 k( 25) = ( 0.0000000 0.6947605 0.4241042), wk = 0.0039062 k( 26) = ( 0.0000000 0.6947605 -1.3985202), wk = 0.0039062 k( 27) = ( 0.0000000 0.6947605 -1.1381453), wk = 0.0039062 k( 28) = ( 0.0000000 0.6947605 -0.8777703), wk = 0.0039062 k( 29) = ( 0.0000000 0.6947605 -0.6173954), wk = 0.0039062 k( 30) = ( 0.0000000 -0.9263474 0.4760274), wk = 0.0019531 k( 31) = ( 0.0000000 -0.9263474 0.7364023), wk = 0.0039062 k( 32) = ( 0.0000000 -0.9263474 0.9967772), wk = 0.0039062 k( 33) = ( 0.0000000 -0.9263474 1.2571521), wk = 0.0039062 k( 34) = ( 0.0000000 -0.9263474 -0.5654723), wk = 0.0019531 k( 35) = ( 0.1250000 -0.1949550 -0.1190068), wk = 0.0039062 k( 36) = ( 0.1250000 -0.1949550 0.1413681), wk = 0.0039062 k( 37) = ( 0.1250000 -0.1949550 0.4017430), wk = 0.0039062 k( 38) = ( 0.1250000 -0.1949550 0.6621179), wk = 0.0039062 k( 39) = ( 0.1250000 -0.1949550 -1.1605065), wk = 0.0039062 k( 40) = ( 0.1250000 -0.1949550 -0.9001316), wk = 0.0039062 k( 41) = ( 0.1250000 -0.1949550 -0.6397567), wk = 0.0039062 k( 42) = ( 0.1250000 -0.1949550 -0.3793818), wk = 0.0039062 k( 43) = ( 0.1250000 0.0366318 -0.2380137), wk = 0.0039062 k( 44) = ( 0.1250000 0.0366318 0.0223612), wk = 0.0039062 k( 45) = ( 0.1250000 0.0366318 0.2827361), wk = 0.0039062 k( 46) = ( 0.1250000 0.0366318 0.5431111), wk = 0.0039062 k( 47) = ( 0.1250000 0.0366318 -1.2795133), wk = 0.0039062 k( 48) = ( 0.1250000 0.0366318 -1.0191384), wk = 0.0039062 k( 49) = ( 0.1250000 0.0366318 -0.7587635), wk = 0.0039062 k( 50) = ( 0.1250000 0.0366318 -0.4983886), wk = 0.0039062 k( 51) = ( 0.1250000 0.2682187 -0.3570205), wk = 0.0039062 k( 52) = ( 0.1250000 0.2682187 -0.0966456), wk = 0.0039062 k( 53) = ( 0.1250000 0.2682187 0.1637293), wk = 0.0039062 k( 54) = ( 0.1250000 0.2682187 0.4241042), wk = 0.0039062 k( 55) = ( 0.1250000 0.2682187 -1.3985202), wk = 0.0039062 k( 56) = ( 0.1250000 0.2682187 -1.1381453), wk = 0.0039062 k( 57) = ( 0.1250000 0.2682187 -0.8777703), wk = 0.0039062 k( 58) = ( 0.1250000 0.2682187 -0.6173954), wk = 0.0039062 k( 59) = ( 0.1250000 0.4998055 -0.4760274), wk = 0.0039062 k( 60) = ( 0.1250000 0.4998055 -0.2156524), wk = 0.0039062 k( 61) = ( 0.1250000 0.4998055 0.0447225), wk = 0.0039062 k( 62) = ( 0.1250000 0.4998055 0.3050974), wk = 0.0039062 k( 63) = ( 0.1250000 0.4998055 -1.5175270), wk = 0.0039062 k( 64) = ( 0.1250000 0.4998055 -1.2571521), wk = 0.0039062 k( 65) = ( 0.1250000 0.4998055 -0.9967772), wk = 0.0039062 k( 66) = ( 0.1250000 0.4998055 -0.7364023), wk = 0.0039062 k( 67) = ( 0.1250000 -1.1213024 0.3570205), wk = 0.0039062 k( 68) = ( 0.1250000 -1.1213024 0.6173954), wk = 0.0039062 k( 69) = ( 0.1250000 -1.1213024 0.8777703), wk = 0.0039062 k( 70) = ( 0.1250000 -1.1213024 1.1381453), wk = 0.0039062 k( 71) = ( 0.1250000 -1.1213024 -0.6844791), wk = 0.0039062 k( 72) = ( 0.1250000 -1.1213024 -0.4241042), wk = 0.0039062 k( 73) = ( 0.1250000 -1.1213024 -0.1637293), wk = 0.0039062 k( 74) = ( 0.1250000 -1.1213024 0.0966456), wk = 0.0039062 k( 75) = ( 0.1250000 -0.8897156 0.2380137), wk = 0.0039062 k( 76) = ( 0.1250000 -0.8897156 0.4983886), wk = 0.0039062 k( 77) = ( 0.1250000 -0.8897156 0.7587635), wk = 0.0039062 k( 78) = ( 0.1250000 -0.8897156 1.0191384), wk = 0.0039062 k( 79) = ( 0.1250000 -0.8897156 -0.8034860), wk = 0.0039062 k( 80) = ( 0.1250000 -0.8897156 -0.5431111), wk = 0.0039062 k( 81) = ( 0.1250000 -0.8897156 -0.2827361), wk = 0.0039062 k( 82) = ( 0.1250000 -0.8897156 -0.0223612), wk = 0.0039062 k( 83) = ( 0.1250000 -0.6581287 0.1190068), wk = 0.0039062 k( 84) = ( 0.1250000 -0.6581287 0.3793818), wk = 0.0039062 k( 85) = ( 0.1250000 -0.6581287 0.6397567), wk = 0.0039062 k( 86) = ( 0.1250000 -0.6581287 0.9001316), wk = 0.0039062 k( 87) = ( 0.1250000 -0.6581287 -0.9224928), wk = 0.0039062 k( 88) = ( 0.1250000 -0.6581287 -0.6621179), wk = 0.0039062 k( 89) = ( 0.1250000 -0.6581287 -0.4017430), wk = 0.0039062 k( 90) = ( 0.1250000 -0.6581287 -0.1413681), wk = 0.0039062 k( 91) = ( 0.1250000 -0.4265419 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.4265419 0.2603749), wk = 0.0039062 k( 93) = ( 0.1250000 -0.4265419 0.5207498), wk = 0.0039062 k( 94) = ( 0.1250000 -0.4265419 0.7811247), wk = 0.0039062 k( 95) = ( 0.1250000 -0.4265419 -1.0414997), wk = 0.0039062 k( 96) = ( 0.1250000 -0.4265419 -0.7811247), wk = 0.0039062 k( 97) = ( 0.1250000 -0.4265419 -0.5207498), wk = 0.0039062 k( 98) = ( 0.1250000 -0.4265419 -0.2603749), wk = 0.0039062 k( 99) = ( 0.2500000 -0.3899101 -0.2380137), wk = 0.0039062 k( 100) = ( 0.2500000 -0.3899101 0.0223612), wk = 0.0039062 k( 101) = ( 0.2500000 -0.3899101 0.2827361), wk = 0.0039062 k( 102) = ( 0.2500000 -0.3899101 0.5431111), wk = 0.0039062 k( 103) = ( 0.2500000 -0.3899101 -1.2795133), wk = 0.0039062 k( 104) = ( 0.2500000 -0.3899101 -1.0191384), wk = 0.0039062 k( 105) = ( 0.2500000 -0.3899101 -0.7587635), wk = 0.0039062 k( 106) = ( 0.2500000 -0.3899101 -0.4983886), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1583232 -0.3570205), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1583232 -0.0966456), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1583232 0.1637293), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1583232 0.4241042), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1583232 -1.3985202), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1583232 -1.1381453), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1583232 -0.8777703), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1583232 -0.6173954), wk = 0.0039062 k( 115) = ( 0.2500000 0.0732636 -0.4760274), wk = 0.0039062 k( 116) = ( 0.2500000 0.0732636 -0.2156524), wk = 0.0039062 k( 117) = ( 0.2500000 0.0732636 0.0447225), wk = 0.0039062 k( 118) = ( 0.2500000 0.0732636 0.3050974), wk = 0.0039062 k( 119) = ( 0.2500000 0.0732636 -1.5175270), wk = 0.0039062 k( 120) = ( 0.2500000 0.0732636 -1.2571521), wk = 0.0039062 k( 121) = ( 0.2500000 0.0732636 -0.9967772), wk = 0.0039062 k( 122) = ( 0.2500000 0.0732636 -0.7364023), wk = 0.0039062 k( 123) = ( 0.2500000 0.3048505 -0.5950342), wk = 0.0039062 k( 124) = ( 0.2500000 0.3048505 -0.3346593), wk = 0.0039062 k( 125) = ( 0.2500000 0.3048505 -0.0742844), wk = 0.0039062 k( 126) = ( 0.2500000 0.3048505 0.1860905), wk = 0.0039062 k( 127) = ( 0.2500000 0.3048505 -1.6365339), wk = 0.0039062 k( 128) = ( 0.2500000 0.3048505 -1.3761589), wk = 0.0039062 k( 129) = ( 0.2500000 0.3048505 -1.1157840), wk = 0.0039062 k( 130) = ( 0.2500000 0.3048505 -0.8554091), wk = 0.0039062 k( 131) = ( 0.2500000 -1.3162575 0.2380137), wk = 0.0039062 k( 132) = ( 0.2500000 -1.3162575 0.4983886), wk = 0.0039062 k( 133) = ( 0.2500000 -1.3162575 0.7587635), wk = 0.0039062 k( 134) = ( 0.2500000 -1.3162575 1.0191384), wk = 0.0039062 k( 135) = ( 0.2500000 -1.3162575 -0.8034860), wk = 0.0039062 k( 136) = ( 0.2500000 -1.3162575 -0.5431111), wk = 0.0039062 k( 137) = ( 0.2500000 -1.3162575 -0.2827361), wk = 0.0039062 k( 138) = ( 0.2500000 -1.3162575 -0.0223612), wk = 0.0039062 k( 139) = ( 0.2500000 -1.0846706 0.1190068), wk = 0.0039062 k( 140) = ( 0.2500000 -1.0846706 0.3793818), wk = 0.0039062 k( 141) = ( 0.2500000 -1.0846706 0.6397567), wk = 0.0039062 k( 142) = ( 0.2500000 -1.0846706 0.9001316), wk = 0.0039062 k( 143) = ( 0.2500000 -1.0846706 -0.9224928), wk = 0.0039062 k( 144) = ( 0.2500000 -1.0846706 -0.6621179), wk = 0.0039062 k( 145) = ( 0.2500000 -1.0846706 -0.4017430), wk = 0.0039062 k( 146) = ( 0.2500000 -1.0846706 -0.1413681), wk = 0.0039062 k( 147) = ( 0.2500000 -0.8530838 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.8530838 0.2603749), wk = 0.0039062 k( 149) = ( 0.2500000 -0.8530838 0.5207498), wk = 0.0039062 k( 150) = ( 0.2500000 -0.8530838 0.7811247), wk = 0.0039062 k( 151) = ( 0.2500000 -0.8530838 -1.0414997), wk = 0.0039062 k( 152) = ( 0.2500000 -0.8530838 -0.7811247), wk = 0.0039062 k( 153) = ( 0.2500000 -0.8530838 -0.5207498), wk = 0.0039062 k( 154) = ( 0.2500000 -0.8530838 -0.2603749), wk = 0.0039062 k( 155) = ( 0.2500000 -0.6214969 -0.1190068), wk = 0.0039062 k( 156) = ( 0.2500000 -0.6214969 0.1413681), wk = 0.0039062 k( 157) = ( 0.2500000 -0.6214969 0.4017430), wk = 0.0039062 k( 158) = ( 0.2500000 -0.6214969 0.6621179), wk = 0.0039062 k( 159) = ( 0.2500000 -0.6214969 -1.1605065), wk = 0.0039062 k( 160) = ( 0.2500000 -0.6214969 -0.9001316), wk = 0.0039062 k( 161) = ( 0.2500000 -0.6214969 -0.6397567), wk = 0.0039062 k( 162) = ( 0.2500000 -0.6214969 -0.3793818), wk = 0.0039062 k( 163) = ( 0.3750000 -0.5848651 -0.3570205), wk = 0.0039062 k( 164) = ( 0.3750000 -0.5848651 -0.0966456), wk = 0.0039062 k( 165) = ( 0.3750000 -0.5848651 0.1637293), wk = 0.0039062 k( 166) = ( 0.3750000 -0.5848651 0.4241042), wk = 0.0039062 k( 167) = ( 0.3750000 -0.5848651 -1.3985202), wk = 0.0039062 k( 168) = ( 0.3750000 -0.5848651 -1.1381453), wk = 0.0039062 k( 169) = ( 0.3750000 -0.5848651 -0.8777703), wk = 0.0039062 k( 170) = ( 0.3750000 -0.5848651 -0.6173954), wk = 0.0039062 k( 171) = ( 0.3750000 -0.3532783 -0.4760274), wk = 0.0039062 k( 172) = ( 0.3750000 -0.3532783 -0.2156524), wk = 0.0039062 k( 173) = ( 0.3750000 -0.3532783 0.0447225), wk = 0.0039062 k( 174) = ( 0.3750000 -0.3532783 0.3050974), wk = 0.0039062 k( 175) = ( 0.3750000 -0.3532783 -1.5175270), wk = 0.0039062 k( 176) = ( 0.3750000 -0.3532783 -1.2571521), wk = 0.0039062 k( 177) = ( 0.3750000 -0.3532783 -0.9967772), wk = 0.0039062 k( 178) = ( 0.3750000 -0.3532783 -0.7364023), wk = 0.0039062 k( 179) = ( 0.3750000 -0.1216914 -0.5950342), wk = 0.0039062 k( 180) = ( 0.3750000 -0.1216914 -0.3346593), wk = 0.0039062 k( 181) = ( 0.3750000 -0.1216914 -0.0742844), wk = 0.0039062 k( 182) = ( 0.3750000 -0.1216914 0.1860905), wk = 0.0039062 k( 183) = ( 0.3750000 -0.1216914 -1.6365339), wk = 0.0039062 k( 184) = ( 0.3750000 -0.1216914 -1.3761589), wk = 0.0039062 k( 185) = ( 0.3750000 -0.1216914 -1.1157840), wk = 0.0039062 k( 186) = ( 0.3750000 -0.1216914 -0.8554091), wk = 0.0039062 k( 187) = ( 0.3750000 0.1098954 -0.7140410), wk = 0.0039062 k( 188) = ( 0.3750000 0.1098954 -0.4536661), wk = 0.0039062 k( 189) = ( 0.3750000 0.1098954 -0.1932912), wk = 0.0039062 k( 190) = ( 0.3750000 0.1098954 0.0670837), wk = 0.0039062 k( 191) = ( 0.3750000 0.1098954 -1.7555407), wk = 0.0039062 k( 192) = ( 0.3750000 0.1098954 -1.4951658), wk = 0.0039062 k( 193) = ( 0.3750000 0.1098954 -1.2347909), wk = 0.0039062 k( 194) = ( 0.3750000 0.1098954 -0.9744160), wk = 0.0039062 k( 195) = ( 0.3750000 -1.5112125 0.1190068), wk = 0.0039062 k( 196) = ( 0.3750000 -1.5112125 0.3793818), wk = 0.0039062 k( 197) = ( 0.3750000 -1.5112125 0.6397567), wk = 0.0039062 k( 198) = ( 0.3750000 -1.5112125 0.9001316), wk = 0.0039062 k( 199) = ( 0.3750000 -1.5112125 -0.9224928), wk = 0.0039062 k( 200) = ( 0.3750000 -1.5112125 -0.6621179), wk = 0.0039062 k( 201) = ( 0.3750000 -1.5112125 -0.4017430), wk = 0.0039062 k( 202) = ( 0.3750000 -1.5112125 -0.1413681), wk = 0.0039062 k( 203) = ( 0.3750000 -1.2796257 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.2796257 0.2603749), wk = 0.0039062 k( 205) = ( 0.3750000 -1.2796257 0.5207498), wk = 0.0039062 k( 206) = ( 0.3750000 -1.2796257 0.7811247), wk = 0.0039062 k( 207) = ( 0.3750000 -1.2796257 -1.0414997), wk = 0.0039062 k( 208) = ( 0.3750000 -1.2796257 -0.7811247), wk = 0.0039062 k( 209) = ( 0.3750000 -1.2796257 -0.5207498), wk = 0.0039062 k( 210) = ( 0.3750000 -1.2796257 -0.2603749), wk = 0.0039062 k( 211) = ( 0.3750000 -1.0480388 -0.1190068), wk = 0.0039062 k( 212) = ( 0.3750000 -1.0480388 0.1413681), wk = 0.0039062 k( 213) = ( 0.3750000 -1.0480388 0.4017430), wk = 0.0039062 k( 214) = ( 0.3750000 -1.0480388 0.6621179), wk = 0.0039062 k( 215) = ( 0.3750000 -1.0480388 -1.1605065), wk = 0.0039062 k( 216) = ( 0.3750000 -1.0480388 -0.9001316), wk = 0.0039062 k( 217) = ( 0.3750000 -1.0480388 -0.6397567), wk = 0.0039062 k( 218) = ( 0.3750000 -1.0480388 -0.3793818), wk = 0.0039062 k( 219) = ( 0.3750000 -0.8164520 -0.2380137), wk = 0.0039062 k( 220) = ( 0.3750000 -0.8164520 0.0223612), wk = 0.0039062 k( 221) = ( 0.3750000 -0.8164520 0.2827361), wk = 0.0039062 k( 222) = ( 0.3750000 -0.8164520 0.5431111), wk = 0.0039062 k( 223) = ( 0.3750000 -0.8164520 -1.2795133), wk = 0.0039062 k( 224) = ( 0.3750000 -0.8164520 -1.0191384), wk = 0.0039062 k( 225) = ( 0.3750000 -0.8164520 -0.7587635), wk = 0.0039062 k( 226) = ( 0.3750000 -0.8164520 -0.4983886), wk = 0.0039062 k( 227) = ( -0.5000000 0.7798202 0.4760274), wk = 0.0019531 k( 228) = ( -0.5000000 0.7798202 0.7364023), wk = 0.0039062 k( 229) = ( -0.5000000 0.7798202 0.9967772), wk = 0.0039062 k( 230) = ( -0.5000000 0.7798202 1.2571521), wk = 0.0039062 k( 231) = ( -0.5000000 0.7798202 -0.5654723), wk = 0.0019531 k( 232) = ( -0.5000000 1.0114070 0.3570205), wk = 0.0039062 k( 233) = ( -0.5000000 1.0114070 0.6173954), wk = 0.0039062 k( 234) = ( -0.5000000 1.0114070 0.8777703), wk = 0.0039062 k( 235) = ( -0.5000000 1.0114070 1.1381453), wk = 0.0039062 k( 236) = ( -0.5000000 1.0114070 -0.6844791), wk = 0.0039062 k( 237) = ( -0.5000000 1.0114070 -0.4241042), wk = 0.0039062 k( 238) = ( -0.5000000 1.0114070 -0.1637293), wk = 0.0039062 k( 239) = ( -0.5000000 1.0114070 0.0966456), wk = 0.0039062 k( 240) = ( -0.5000000 1.2429939 0.2380137), wk = 0.0039062 k( 241) = ( -0.5000000 1.2429939 0.4983886), wk = 0.0039062 k( 242) = ( -0.5000000 1.2429939 0.7587635), wk = 0.0039062 k( 243) = ( -0.5000000 1.2429939 1.0191384), wk = 0.0039062 k( 244) = ( -0.5000000 1.2429939 -0.8034860), wk = 0.0039062 k( 245) = ( -0.5000000 1.2429939 -0.5431111), wk = 0.0039062 k( 246) = ( -0.5000000 1.2429939 -0.2827361), wk = 0.0039062 k( 247) = ( -0.5000000 1.2429939 -0.0223612), wk = 0.0039062 k( 248) = ( -0.5000000 1.4745807 0.1190068), wk = 0.0039062 k( 249) = ( -0.5000000 1.4745807 0.3793818), wk = 0.0039062 k( 250) = ( -0.5000000 1.4745807 0.6397567), wk = 0.0039062 k( 251) = ( -0.5000000 1.4745807 0.9001316), wk = 0.0039062 k( 252) = ( -0.5000000 1.4745807 -0.9224928), wk = 0.0039062 k( 253) = ( -0.5000000 1.4745807 -0.6621179), wk = 0.0039062 k( 254) = ( -0.5000000 1.4745807 -0.4017430), wk = 0.0039062 k( 255) = ( -0.5000000 1.4745807 -0.1413681), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1465272 0.9520547), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1465272 1.2124296), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1465272 1.4728045), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1465272 1.7331795), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1465272 -0.0894449), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0039062 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0039062 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0039062 k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0039062 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0039062 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0039062 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0039062 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0039062 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0039062 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0039062 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0039062 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0039062 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 35) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0039062 k( 36) = ( 0.1250000 -0.0000000 0.1250000), wk = 0.0039062 k( 37) = ( 0.1250000 -0.0000000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 -0.0000000 0.3750000), wk = 0.0039062 k( 39) = ( 0.1250000 -0.0000000 -0.5000000), wk = 0.0039062 k( 40) = ( 0.1250000 -0.0000000 -0.3750000), wk = 0.0039062 k( 41) = ( 0.1250000 -0.0000000 -0.2500000), wk = 0.0039062 k( 42) = ( 0.1250000 -0.0000000 -0.1250000), wk = 0.0039062 k( 43) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0039062 k( 44) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 45) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0039062 k( 46) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 47) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 48) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0039062 k( 49) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0039062 k( 50) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 51) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0039062 k( 53) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0039062 k( 54) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0039062 k( 55) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0039062 k( 57) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0039062 k( 58) = ( 0.1250000 0.2500000 -0.1250000), wk = 0.0039062 k( 59) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0039062 k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 61) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062 k( 62) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0039062 k( 63) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 64) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0039062 k( 65) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062 k( 66) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0039062 k( 67) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0039062 k( 68) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0039062 k( 69) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0039062 k( 70) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0039062 k( 71) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 72) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0039062 k( 73) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0039062 k( 74) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0039062 k( 75) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0039062 k( 76) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 77) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0039062 k( 78) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0039062 k( 79) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2500000 -0.3750000), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2500000 -0.1250000), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 99) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0039062 k( 100) = ( 0.2500000 -0.0000000 0.1250000), wk = 0.0039062 k( 101) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0039062 k( 102) = ( 0.2500000 -0.0000000 0.3750000), wk = 0.0039062 k( 103) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0039062 k( 104) = ( 0.2500000 -0.0000000 -0.3750000), wk = 0.0039062 k( 105) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0039062 k( 106) = ( 0.2500000 -0.0000000 -0.1250000), wk = 0.0039062 k( 107) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0039062 k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 111) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 112) = ( 0.2500000 0.1250000 -0.3750000), wk = 0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 129) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0039062 k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 131) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0039062 k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3750000 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161) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0039062 k( 162) = ( 0.2500000 -0.1250000 -0.1250000), wk = 0.0039062 k( 163) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0039062 k( 164) = ( 0.3750000 -0.0000000 0.1250000), wk = 0.0039062 k( 165) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0039062 k( 166) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0039062 k( 167) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0039062 k( 168) = ( 0.3750000 -0.0000000 -0.3750000), wk = 0.0039062 k( 169) = ( 0.3750000 -0.0000000 -0.2500000), wk = 0.0039062 k( 170) = ( 0.3750000 -0.0000000 -0.1250000), wk = 0.0039062 k( 171) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0039062 k( 172) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0039062 k( 173) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 174) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 175) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 176) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0039062 k( 177) = ( 0.3750000 0.1250000 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0.3750000 0.3750000 -0.1250000), wk = 0.0039062 k( 195) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0039062 k( 196) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0039062 k( 197) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062 k( 198) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062 k( 199) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 200) = ( 0.3750000 -0.5000000 -0.3750000), wk = 0.0039062 k( 201) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0039062 k( 202) = ( 0.3750000 -0.5000000 -0.1250000), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0039062 k( 211) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 35377 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 21237 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 162, 32) NL pseudopotentials 0.13 Mb ( 81, 102) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 984) G-vector shells 0.01 Mb ( 827) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 162, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 102, 2, 32) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 23.99959, renormalised to 24.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 46.8 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 31.4 secs total energy = -166.12521791 Ry Harris-Foulkes estimate = -167.50047068 Ry estimated scf accuracy < 1.57082741 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-03, avg # of iterations = 4.7 total cpu time spent up to now is 63.9 secs total energy = -163.00123689 Ry Harris-Foulkes estimate = -173.97144481 Ry estimated scf accuracy < 63.83506548 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-03, avg # of iterations = 4.2 total cpu time spent up to now is 96.1 secs total energy = -167.32537876 Ry Harris-Foulkes estimate = -167.36351406 Ry estimated scf accuracy < 0.11704816 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-04, avg # of iterations = 1.6 total cpu time spent up to now is 113.6 secs total energy = -167.33287634 Ry Harris-Foulkes estimate = -167.33616788 Ry estimated scf accuracy < 0.02640173 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 130.2 secs total energy = -167.32919424 Ry Harris-Foulkes estimate = -167.33363067 Ry estimated scf accuracy < 0.01313017 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-05, avg # of iterations = 2.9 total cpu time spent up to now is 152.5 secs total energy = -167.33160620 Ry Harris-Foulkes estimate = -167.33166833 Ry estimated scf accuracy < 0.00021024 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-07, avg # of iterations = 4.9 total cpu time spent up to now is 180.0 secs total energy = -167.33164476 Ry Harris-Foulkes estimate = -167.33165799 Ry estimated scf accuracy < 0.00003215 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 200.0 secs total energy = -167.33165062 Ry Harris-Foulkes estimate = -167.33165088 Ry estimated scf accuracy < 0.00000068 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-09, avg # of iterations = 2.8 total cpu time spent up to now is 222.0 secs total energy = -167.33165080 Ry Harris-Foulkes estimate = -167.33165078 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 240.9 secs total energy = -167.33165080 Ry Harris-Foulkes estimate = -167.33165081 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-11, avg # of iterations = 2.0 total cpu time spent up to now is 260.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2677 PWs) bands (ev): -7.7090 -7.7090 -6.7364 -6.7364 0.6098 0.6098 3.3768 3.3768 3.6869 3.6869 4.4027 4.4027 4.8888 4.8888 4.9339 4.9339 5.0709 5.0709 5.6112 5.6112 5.7375 5.7375 6.3407 6.3407 6.7610 6.7610 9.5686 9.5686 10.5258 10.5258 12.4781 12.4799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2604 ( 2675 PWs) bands (ev): -7.5901 -7.5901 -6.6772 -6.6772 0.7791 0.7791 3.1645 3.1645 3.5847 3.5847 3.9218 3.9218 4.6450 4.6450 4.9171 4.9171 5.0004 5.0004 5.3169 5.3169 5.6059 5.6059 6.2412 6.2412 6.5015 6.5015 10.2525 10.2525 11.1661 11.1661 12.0518 12.0519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0748 0.0748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5207 ( 2678 PWs) bands (ev): -7.2667 -7.2667 -6.5371 -6.5371 1.2200 1.2200 2.4598 2.4598 2.7456 2.7456 3.5116 3.5116 4.0732 4.0732 4.4997 4.4997 4.9138 4.9138 5.2820 5.2820 5.4529 5.4529 6.1233 6.1233 6.3353 6.3353 10.1794 10.1794 11.5303 11.5303 12.7553 12.7553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7811 ( 2658 PWs) bands (ev): -6.8490 -6.8490 -6.4327 -6.4327 1.2345 1.2345 1.7713 1.7713 2.2969 2.2969 3.3833 3.3833 3.5737 3.5737 4.1809 4.1809 4.8698 4.8698 5.1971 5.1971 5.3457 5.3457 6.0504 6.0504 6.2790 6.2790 9.6429 9.6429 11.0294 11.0294 12.3964 12.3964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.0415 ( 2646 PWs) bands (ev): -6.5242 -6.5242 -6.5193 -6.5193 0.8829 0.8829 1.5065 1.5065 2.7268 2.7268 3.1085 3.1085 3.4019 3.4019 4.0959 4.0959 4.8516 4.8516 5.1249 5.1249 5.2687 5.2687 6.0250 6.0250 6.2569 6.2569 9.4717 9.4717 10.6322 10.6322 12.5355 12.5355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0248 0.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2316-0.1190 ( 2675 PWs) bands (ev): -7.5901 -7.5901 -6.6772 -6.6772 0.7791 0.7791 3.1645 3.1645 3.5847 3.5847 3.9218 3.9218 4.6450 4.6450 4.9171 4.9171 5.0004 5.0004 5.3169 5.3169 5.6059 5.6059 6.2412 6.2412 6.5015 6.5015 10.2525 10.2525 11.1661 11.1661 12.0518 12.0518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0748 0.0748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2316 0.1414 ( 2681 PWs) bands (ev): -7.5815 -7.5815 -6.6902 -6.6902 0.8136 0.8136 3.1763 3.1763 3.5829 3.5829 3.8714 3.8714 4.6632 4.6632 4.8774 4.8774 4.9765 4.9765 5.3540 5.3540 5.5531 5.5531 6.2875 6.2875 6.5248 6.5248 10.2690 10.2690 11.1300 11.1300 12.0005 12.0005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2316 0.4017 ( 2680 PWs) bands (ev): -7.3532 -7.3532 -6.5981 -6.5981 1.1356 1.1356 2.7387 2.7387 3.0621 3.0621 3.5065 3.5065 4.1239 4.1239 4.5456 4.5456 4.9831 4.9831 5.2754 5.2754 5.4864 5.4864 6.1187 6.1187 6.3869 6.3869 10.6058 10.6058 11.7585 11.7585 12.1125 12.1125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2316 0.6621 ( 2660 PWs) bands (ev): -6.9767 -6.9767 -6.4700 -6.4700 1.4172 1.4172 2.0246 2.0246 2.4046 2.4046 3.3275 3.3275 3.5726 3.5726 4.0502 4.0502 4.9922 4.9922 5.2363 5.2363 5.4235 5.4235 5.8461 5.8461 6.3494 6.3494 10.2224 10.2224 11.9485 11.9485 12.6062 12.6062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2316-1.1605 ( 2653 PWs) bands (ev): -6.6012 -6.6012 -6.4442 -6.4442 1.0326 1.0326 1.6216 1.6216 2.6110 2.6110 3.0631 3.0631 3.3589 3.3589 3.6695 3.6695 5.0157 5.0157 5.1534 5.1534 5.3193 5.3193 5.9449 5.9449 6.1430 6.1430 9.8498 9.8498 11.4732 11.4732 12.3967 12.3967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2316-0.9001 ( 2649 PWs) bands (ev): -6.6415 -6.6415 -6.4007 -6.4007 1.0737 1.0737 1.6179 1.6179 2.5250 2.5250 3.0774 3.0774 3.2876 3.2876 3.7031 3.7031 5.0168 5.0168 5.1555 5.1555 5.3207 5.3207 5.8842 5.8842 6.2972 6.2972 9.8612 9.8612 11.6376 11.6376 12.2038 12.2038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2316-0.6398 ( 2669 PWs) bands (ev): -7.0118 -7.0118 -6.4258 -6.4258 1.4578 1.4578 1.9682 1.9682 2.3533 2.3533 3.2766 3.2766 3.5942 3.5942 4.0398 4.0398 4.9971 4.9971 5.2327 5.2327 5.4115 5.4115 5.8309 5.8309 6.5343 6.5343 10.2350 10.2350 12.0172 12.0172 12.5302 12.5302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2316-0.3794 ( 2683 PWs) bands (ev): -7.3774 -7.3774 -6.5637 -6.5637 1.0589 1.0589 2.7506 2.7506 3.0788 3.0788 3.5046 3.5046 4.1460 4.1460 4.5637 4.5637 4.9825 4.9825 5.2670 5.2670 5.4974 5.4974 6.0794 6.0794 6.4644 6.4644 10.6170 10.6170 11.7036 11.7036 12.0380 12.0380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4632-0.2380 ( 2678 PWs) bands (ev): -7.2667 -7.2667 -6.5371 -6.5371 1.2200 1.2200 2.4598 2.4598 2.7456 2.7456 3.5116 3.5116 4.0732 4.0732 4.4997 4.4997 4.9139 4.9139 5.2820 5.2820 5.4529 5.4529 6.1233 6.1233 6.3353 6.3353 10.1794 10.1794 11.5303 11.5303 12.7553 12.7554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4632 0.0224 ( 2680 PWs) bands (ev): -7.3532 -7.3532 -6.5981 -6.5981 1.1356 1.1356 2.7387 2.7387 3.0621 3.0621 3.5065 3.5065 4.1239 4.1239 4.5456 4.5456 4.9831 4.9831 5.2754 5.2754 5.4864 5.4864 6.1187 6.1187 6.3869 6.3869 10.6058 10.6058 11.7585 11.7585 12.1125 12.1125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4632 0.2827 ( 2679 PWs) bands (ev): -7.2409 -7.2409 -6.5711 -6.5711 1.2656 1.2656 2.3117 2.3117 2.8738 2.8738 3.4955 3.4955 4.1150 4.1150 4.4464 4.4464 4.9192 4.9192 5.2550 5.2550 5.3775 5.3775 6.2520 6.2520 6.5514 6.5514 9.9390 9.9390 11.0244 11.0244 12.6536 12.6536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0352 0.0352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4632 0.5431 ( 2660 PWs) bands (ev): -6.9690 -6.9690 -6.4772 -6.4772 1.3794 1.3794 1.7352 1.7352 2.7540 2.7540 3.2916 3.2916 3.6393 3.6393 4.0502 4.0502 5.0016 5.0016 5.2136 5.2136 5.3319 5.3319 6.0406 6.0406 6.5263 6.5263 9.8281 9.8281 11.3801 11.3801 12.5216 12.5217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4632-1.2795 ( 2657 PWs) bands (ev): -6.6445 -6.6445 -6.3995 -6.3995 1.1842 1.1842 1.6095 1.6095 2.4794 2.4794 2.9731 2.9731 3.2897 3.2897 3.6730 3.6730 5.0894 5.0894 5.1591 5.1591 5.3209 5.3209 5.8597 5.8597 6.2729 6.2729 9.8231 9.8231 11.5175 11.5175 12.2102 12.2102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4632-1.0191 ( 2657 PWs) bands (ev): -6.4554 -6.4554 -6.4097 -6.4097 1.1504 1.1504 1.6409 1.6409 2.3380 2.3380 2.5394 2.5394 3.2587 3.2587 3.5104 3.5104 5.0711 5.0711 5.1904 5.1904 5.3348 5.3348 5.8211 5.8211 6.1716 6.1716 9.8605 9.8605 11.4105 11.4105 12.7564 12.7564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9309 0.9309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4632-0.7588 ( 2656 PWs) bands (ev): -6.6906 -6.6906 -6.3502 -6.3502 1.3387 1.3387 1.7669 1.7669 2.3772 2.3772 2.8622 2.8622 2.9326 2.9326 3.6915 3.6915 5.0808 5.0808 5.1690 5.1690 5.3769 5.3769 5.6596 5.6596 6.5112 6.5112 10.1812 10.1812 11.7725 11.7725 13.2091 13.2091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4632-0.4984 ( 2669 PWs) bands (ev): -7.0118 -7.0118 -6.4258 -6.4258 1.4578 1.4578 1.9682 1.9682 2.3533 2.3533 3.2766 3.2766 3.5942 3.5942 4.0398 4.0398 4.9971 4.9971 5.2327 5.2327 5.4115 5.4115 5.8309 5.8309 6.5343 6.5343 10.2350 10.2350 12.0172 12.0172 12.5302 12.5302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6948-0.3570 ( 2658 PWs) bands (ev): -6.8490 -6.8490 -6.4327 -6.4327 1.2345 1.2345 1.7712 1.7712 2.2969 2.2969 3.3833 3.3833 3.5737 3.5737 4.1809 4.1809 4.8698 4.8698 5.1971 5.1971 5.3457 5.3457 6.0504 6.0504 6.2790 6.2790 9.6429 9.6429 11.0294 11.0294 12.3964 12.3964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6948-0.0966 ( 2660 PWs) bands (ev): -6.9767 -6.9767 -6.4700 -6.4700 1.4172 1.4172 2.0246 2.0246 2.4046 2.4046 3.3275 3.3275 3.5726 3.5726 4.0502 4.0502 4.9922 4.9922 5.2363 5.2363 5.4235 5.4235 5.8461 5.8461 6.3494 6.3494 10.2224 10.2224 11.9485 11.9485 12.6062 12.6062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6948 0.1637 ( 2660 PWs) bands (ev): -6.9690 -6.9690 -6.4772 -6.4772 1.3794 1.3794 1.7352 1.7352 2.7540 2.7540 3.2916 3.2916 3.6393 3.6393 4.0502 4.0502 5.0016 5.0016 5.2136 5.2136 5.3319 5.3319 6.0406 6.0406 6.5263 6.5263 9.8281 9.8281 11.3801 11.3801 12.5212 12.5212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6948 0.4241 ( 2664 PWs) bands (ev): -6.8354 -6.8354 -6.4417 -6.4417 0.9977 0.9977 1.4135 1.4135 2.9689 2.9689 3.4463 3.4463 3.7347 3.7347 4.0595 4.0595 4.8484 4.8484 5.1680 5.1680 5.2912 5.2912 6.3485 6.3485 6.7021 6.7021 8.8363 8.8363 10.6327 10.6327 11.7080 11.7080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6948-1.3985 ( 2658 PWs) bands (ev): -6.6452 -6.6452 -6.3876 -6.3876 0.7539 0.7539 1.3773 1.3773 2.9652 2.9652 3.2584 3.2584 3.5064 3.5064 3.7690 3.7690 4.9736 4.9736 5.1441 5.1441 5.2760 5.2760 6.1609 6.1609 6.5528 6.5528 8.8233 8.8233 11.0448 11.0448 11.7834 11.7834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9673 0.9673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6948-1.1381 ( 2654 PWs) bands (ev): -6.4886 -6.4886 -6.3712 -6.3712 0.9532 0.9532 1.5772 1.5772 2.2363 2.2363 2.7916 2.7916 3.4726 3.4726 3.6095 3.6095 5.0550 5.0550 5.1803 5.1803 5.3070 5.3070 6.0073 6.0073 6.1599 6.1599 9.2776 9.2776 11.3547 11.3547 11.8599 11.8599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9695 0.9695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6948-0.8778 ( 2657 PWs) bands (ev): -6.4554 -6.4554 -6.4097 -6.4097 1.1504 1.1504 1.6409 1.6409 2.3380 2.3380 2.5394 2.5394 3.2587 3.2587 3.5104 3.5104 5.0711 5.0711 5.1904 5.1904 5.3348 5.3348 5.8211 5.8211 6.1716 6.1716 9.8605 9.8605 11.4105 11.4105 12.7564 12.7564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9309 0.9309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6948-0.6174 ( 2649 PWs) bands (ev): -6.6415 -6.6415 -6.4007 -6.4007 1.0737 1.0737 1.6179 1.6179 2.5250 2.5250 3.0774 3.0774 3.2876 3.2876 3.7031 3.7031 5.0168 5.0168 5.1555 5.1555 5.3207 5.3207 5.8842 5.8842 6.2972 6.2972 9.8612 9.8612 11.6376 11.6376 12.2038 12.2038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9263 0.4760 ( 2646 PWs) bands (ev): -6.5242 -6.5242 -6.5193 -6.5193 0.8829 0.8829 1.5065 1.5065 2.7268 2.7268 3.1085 3.1085 3.4019 3.4019 4.0959 4.0959 4.8516 4.8516 5.1249 5.1249 5.2687 5.2687 6.0250 6.0250 6.2569 6.2569 9.4717 9.4717 10.6322 10.6322 12.5355 12.5355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0247 0.0247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9263 0.7364 ( 2653 PWs) bands (ev): -6.6012 -6.6012 -6.4442 -6.4442 1.0326 1.0326 1.6216 1.6216 2.6110 2.6110 3.0631 3.0631 3.3589 3.3589 3.6695 3.6695 5.0157 5.0157 5.1534 5.1534 5.3193 5.3193 5.9449 5.9449 6.1430 6.1430 9.8498 9.8498 11.4732 11.4732 12.3967 12.3967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9263 0.9968 ( 2657 PWs) bands (ev): -6.6445 -6.6445 -6.3995 -6.3995 1.1842 1.1842 1.6095 1.6095 2.4794 2.4794 2.9731 2.9731 3.2897 3.2897 3.6730 3.6730 5.0894 5.0894 5.1591 5.1591 5.3209 5.3209 5.8598 5.8598 6.2729 6.2729 9.8231 9.8231 11.5175 11.5175 12.2102 12.2102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9263 1.2572 ( 2658 PWs) bands (ev): -6.6452 -6.6452 -6.3876 -6.3876 0.7539 0.7539 1.3773 1.3773 2.9652 2.9652 3.2584 3.2584 3.5064 3.5064 3.7690 3.7690 4.9736 4.9736 5.1441 5.1441 5.2760 5.2760 6.1609 6.1609 6.5528 6.5528 8.8233 8.8233 11.0448 11.0448 11.7834 11.7834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9673 0.9673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9263-0.5655 ( 2664 PWs) bands (ev): -6.6367 -6.6367 -6.3884 -6.3884 0.5207 0.5207 1.2382 1.2382 3.3129 3.3129 3.3596 3.3596 3.7069 3.7069 3.9324 3.9324 4.7851 4.7851 5.1304 5.1304 5.2616 5.2616 6.3986 6.3986 6.7695 6.7695 8.2435 8.2435 10.4323 10.4323 11.2590 11.2590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1950-0.1190 ( 2675 PWs) bands (ev): -7.5901 -7.5901 -6.6772 -6.6772 0.7791 0.7791 3.1645 3.1645 3.5847 3.5847 3.9218 3.9218 4.6450 4.6450 4.9171 4.9171 5.0004 5.0004 5.3169 5.3169 5.6059 5.6059 6.2412 6.2412 6.5015 6.5015 10.2525 10.2525 11.1661 11.1661 12.0518 12.0518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0748 0.0748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1950 0.1414 ( 2681 PWs) bands (ev): -7.5815 -7.5815 -6.6902 -6.6902 0.8136 0.8136 3.1763 3.1763 3.5829 3.5829 3.8714 3.8714 4.6632 4.6632 4.8774 4.8774 4.9765 4.9765 5.3540 5.3540 5.5531 5.5531 6.2875 6.2875 6.5248 6.5248 10.2690 10.2690 11.1300 11.1300 12.0005 12.0005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1950 0.4017 ( 2680 PWs) bands (ev): -7.3532 -7.3532 -6.5981 -6.5981 1.1356 1.1356 2.7387 2.7387 3.0621 3.0621 3.5065 3.5065 4.1239 4.1239 4.5456 4.5456 4.9831 4.9831 5.2755 5.2755 5.4864 5.4864 6.1187 6.1187 6.3869 6.3869 10.6058 10.6058 11.7585 11.7585 12.1125 12.1125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1950 0.6621 ( 2660 PWs) bands (ev): -6.9767 -6.9767 -6.4700 -6.4700 1.4172 1.4172 2.0246 2.0246 2.4046 2.4046 3.3275 3.3275 3.5726 3.5726 4.0502 4.0502 4.9922 4.9922 5.2363 5.2363 5.4235 5.4235 5.8461 5.8461 6.3495 6.3495 10.2224 10.2224 11.9485 11.9485 12.6062 12.6062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1950-1.1605 ( 2653 PWs) bands (ev): -6.6012 -6.6012 -6.4442 -6.4442 1.0326 1.0326 1.6216 1.6216 2.6110 2.6110 3.0631 3.0631 3.3589 3.3589 3.6695 3.6695 5.0157 5.0157 5.1534 5.1534 5.3193 5.3193 5.9449 5.9449 6.1430 6.1430 9.8498 9.8498 11.4732 11.4732 12.3967 12.3967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1950-0.9001 ( 2649 PWs) bands (ev): -6.6415 -6.6415 -6.4007 -6.4007 1.0737 1.0737 1.6179 1.6179 2.5250 2.5250 3.0775 3.0775 3.2876 3.2876 3.7030 3.7030 5.0168 5.0168 5.1555 5.1555 5.3207 5.3207 5.8842 5.8842 6.2972 6.2972 9.8612 9.8612 11.6376 11.6376 12.2038 12.2038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1950-0.6398 ( 2669 PWs) bands (ev): -7.0118 -7.0118 -6.4258 -6.4258 1.4578 1.4578 1.9682 1.9682 2.3533 2.3533 3.2766 3.2766 3.5942 3.5942 4.0398 4.0398 4.9971 4.9971 5.2327 5.2327 5.4115 5.4115 5.8309 5.8309 6.5342 6.5342 10.2350 10.2350 12.0172 12.0172 12.5302 12.5302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1950-0.3794 ( 2683 PWs) bands (ev): -7.3774 -7.3774 -6.5637 -6.5637 1.0589 1.0589 2.7506 2.7506 3.0788 3.0788 3.5046 3.5046 4.1460 4.1460 4.5637 4.5637 4.9825 4.9825 5.2670 5.2670 5.4974 5.4974 6.0794 6.0794 6.4644 6.4644 10.6170 10.6170 11.7036 11.7036 12.0380 12.0380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0366-0.2380 ( 2681 PWs) bands (ev): -7.5815 -7.5815 -6.6902 -6.6902 0.8136 0.8136 3.1763 3.1763 3.5829 3.5829 3.8714 3.8714 4.6632 4.6632 4.8774 4.8774 4.9765 4.9765 5.3540 5.3540 5.5531 5.5531 6.2875 6.2875 6.5247 6.5247 10.2690 10.2690 11.1300 11.1300 12.0005 12.0005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0366 0.0224 ( 2695 PWs) bands (ev): -7.6816 -7.6816 -6.7790 -6.7790 0.7270 0.7270 3.3864 3.3864 3.6939 3.6939 4.2730 4.2730 4.8909 4.8909 4.9340 4.9340 5.0603 5.0603 5.4497 5.4497 5.7020 5.7020 6.3637 6.3637 6.7884 6.7884 9.8186 9.8186 10.5658 10.5658 12.5189 12.5200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0366 0.2827 ( 2679 PWs) bands (ev): -7.5463 -7.5463 -6.7424 -6.7424 0.9545 0.9545 3.1560 3.1560 3.5880 3.5880 3.8477 3.8477 4.5546 4.5546 4.8240 4.8240 4.9830 4.9830 5.2955 5.2955 5.6460 5.6460 6.1422 6.1422 6.5299 6.5299 10.5032 10.5032 11.2873 11.2873 12.2408 12.2409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9915 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0366 0.5431 ( 2678 PWs) bands (ev): -7.2123 -7.2123 -6.6103 -6.6103 1.3389 1.3389 2.4862 2.4862 2.7260 2.7260 3.5574 3.5574 3.9974 3.9974 4.4838 4.4838 4.8986 4.8986 5.2989 5.2989 5.5009 5.5009 5.9087 5.9087 6.3383 6.3383 10.2007 10.2007 11.5868 11.5868 12.5071 12.5071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0366-1.2795 ( 2663 PWs) bands (ev): -6.7931 -6.7931 -6.4967 -6.4967 1.0990 1.0990 1.7917 1.7917 2.5533 2.5533 3.4190 3.4190 3.5618 3.5618 4.1534 4.1534 4.8546 4.8546 5.1931 5.1931 5.3713 5.3713 5.9348 5.9348 6.2885 6.2885 9.5145 9.5145 10.9367 10.9367 12.0867 12.0867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0366-1.0191 ( 2660 PWs) bands (ev): -6.5678 -6.5678 -6.4730 -6.4730 0.8128 0.8128 1.4730 1.4730 2.8012 2.8012 3.1760 3.1760 3.4338 3.4338 4.0663 4.0663 4.8452 4.8452 5.1259 5.1259 5.2681 5.2681 6.0776 6.0776 6.3163 6.3163 9.2362 9.2362 10.8303 10.8303 12.2056 12.2056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0366-0.7588 ( 2664 PWs) bands (ev): -6.8764 -6.8764 -6.3982 -6.3982 1.2506 1.2506 1.6184 1.6184 2.3406 2.3406 3.3770 3.3770 3.6410 3.6410 4.1677 4.1677 4.8730 4.8730 5.1897 5.1897 5.3162 5.3162 6.1746 6.1746 6.4284 6.4284 9.4367 9.4367 11.2131 11.2131 12.1692 12.1692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9151 0.9151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0366-0.4984 ( 2682 PWs) bands (ev): -7.2767 -7.2767 -6.5227 -6.5227 1.1861 1.1861 2.4306 2.4306 2.7604 2.7604 3.4888 3.4888 4.1219 4.1219 4.4889 4.4889 4.9204 4.9204 5.2592 5.2592 5.4158 5.4158 6.2152 6.2152 6.4747 6.4747 10.0617 10.0617 11.2141 11.2141 12.7536 12.7536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3528 0.3528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2682-0.3570 ( 2680 PWs) bands (ev): -7.3532 -7.3532 -6.5981 -6.5981 1.1356 1.1356 2.7387 2.7387 3.0621 3.0621 3.5065 3.5065 4.1239 4.1239 4.5456 4.5456 4.9831 4.9831 5.2755 5.2755 5.4864 5.4864 6.1187 6.1187 6.3869 6.3869 10.6058 10.6058 11.7585 11.7585 12.1125 12.1125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2682-0.0966 ( 2679 PWs) bands (ev): -7.5463 -7.5463 -6.7424 -6.7424 0.9545 0.9545 3.1560 3.1560 3.5880 3.5880 3.8477 3.8477 4.5546 4.5546 4.8240 4.8240 4.9830 4.9830 5.2955 5.2955 5.6460 5.6460 6.1422 6.1422 6.5299 6.5299 10.5032 10.5032 11.2873 11.2873 12.2408 12.2409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9915 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2682 0.1637 ( 2684 PWs) bands (ev): -7.5216 -7.5216 -6.7776 -6.7776 1.0523 1.0523 3.1621 3.1621 3.5729 3.5729 3.7522 3.7522 4.5628 4.5628 4.7358 4.7358 4.9730 4.9730 5.3434 5.3434 5.5322 5.5322 6.2653 6.2653 6.5737 6.5737 10.5605 10.5605 11.2113 11.2113 12.0701 12.0701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2682 0.4241 ( 2673 PWs) bands (ev): -7.2839 -7.2839 -6.6916 -6.6916 1.3463 1.3463 2.6309 2.6309 3.0986 3.0986 3.5240 3.5240 4.0508 4.0508 4.4692 4.4692 4.9854 4.9854 5.2783 5.2783 5.4851 5.4851 6.1429 6.1429 6.2909 6.2909 10.5759 10.5759 11.8818 11.8818 12.2941 12.2941 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2682-1.3985 ( 2663 PWs) bands (ev): -6.9092 -6.9092 -6.5500 -6.5500 1.3456 1.3456 1.9521 1.9521 2.6632 2.6632 3.3792 3.3792 3.5684 3.5684 4.0668 4.0668 4.9877 4.9877 5.2291 5.2291 5.4118 5.4118 5.9058 5.9058 6.2080 6.2080 9.9554 9.9554 11.7118 11.7118 12.3358 12.3358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4811 0.4811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2682-1.1381 ( 2656 PWs) bands (ev): -6.5517 -6.5517 -6.4933 -6.4933 0.9004 0.9004 1.5578 1.5578 2.8272 2.8272 3.1006 3.1006 3.4582 3.4582 3.6603 3.6603 5.0034 5.0034 5.1488 5.1488 5.3056 5.3056 6.0176 6.0176 6.1581 6.1581 9.4660 9.4660 11.5218 11.5218 11.8927 11.8927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9731 0.9731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2682-0.8778 ( 2652 PWs) bands (ev): -6.6636 -6.6636 -6.3736 -6.3736 0.9856 0.9856 1.5336 1.5336 2.6579 2.6579 3.1341 3.1341 3.2862 3.2862 3.7252 3.7252 5.0083 5.0083 5.1530 5.1530 5.3046 5.3046 5.9276 5.9276 6.4822 6.4822 9.5496 9.5496 11.5769 11.5769 11.9986 11.9986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2682-0.6174 ( 2665 PWs) bands (ev): -7.0090 -7.0090 -6.4283 -6.4283 1.4251 1.4251 1.8554 1.8554 2.4981 2.4981 3.2585 3.2585 3.6367 3.6367 4.0373 4.0373 5.0003 5.0003 5.2250 5.2250 5.3679 5.3679 5.9130 5.9130 6.6148 6.6148 10.0687 10.0687 11.6147 11.6147 12.6949 12.6949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4998-0.4760 ( 2660 PWs) bands (ev): -6.9767 -6.9767 -6.4700 -6.4700 1.4172 1.4172 2.0246 2.0246 2.4046 2.4046 3.3275 3.3275 3.5726 3.5726 4.0502 4.0502 4.9922 4.9922 5.2363 5.2363 5.4235 5.4235 5.8461 5.8461 6.3495 6.3495 10.2224 10.2224 11.9485 11.9485 12.6062 12.6062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4998-0.2157 ( 2678 PWs) bands (ev): -7.2123 -7.2123 -6.6103 -6.6103 1.3389 1.3389 2.4862 2.4862 2.7260 2.7260 3.5574 3.5574 3.9974 3.9974 4.4838 4.4838 4.8986 4.8986 5.2989 5.2989 5.5009 5.5009 5.9087 5.9087 6.3383 6.3383 10.2007 10.2007 11.5868 11.5868 12.5071 12.5071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4998 0.0447 ( 2673 PWs) bands (ev): -7.2839 -7.2839 -6.6916 -6.6916 1.3463 1.3463 2.6309 2.6309 3.0986 3.0986 3.5240 3.5240 4.0508 4.0508 4.4692 4.4692 4.9854 4.9854 5.2783 5.2783 5.4851 5.4851 6.1429 6.1429 6.2909 6.2909 10.5759 10.5759 11.8818 11.8818 12.2941 12.2941 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4998 0.3051 ( 2672 PWs) bands (ev): -7.1647 -7.1647 -6.6692 -6.6692 1.4462 1.4462 2.1330 2.1330 3.0818 3.0818 3.5209 3.5209 4.0253 4.0253 4.3635 4.3635 4.9130 4.9130 5.2609 5.2609 5.3654 5.3654 6.1744 6.1744 6.5695 6.5695 9.8456 9.8456 11.1948 11.1948 12.3880 12.3880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9165 0.9165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4998-1.5175 ( 2664 PWs) bands (ev): -6.8982 -6.8982 -6.5605 -6.5605 1.3477 1.3477 1.6686 1.6686 3.0145 3.0145 3.3593 3.3593 3.5809 3.5809 4.0597 4.0597 5.0002 5.0002 5.2005 5.2005 5.3279 5.3279 6.1209 6.1209 6.3491 6.3491 9.5997 9.5997 11.2958 11.2958 12.1871 12.1871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4998-1.2572 ( 2652 PWs) bands (ev): -6.5947 -6.5947 -6.4514 -6.4514 1.0914 1.0914 1.5227 1.5227 2.6237 2.6237 2.9568 2.9568 3.4506 3.4506 3.7426 3.7426 5.0973 5.0973 5.1502 5.1502 5.3016 5.3016 5.9926 5.9926 6.1321 6.1321 9.5288 9.5288 10.8661 10.8661 12.5274 12.5274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4998-0.9968 ( 2654 PWs) bands (ev): -6.4730 -6.4730 -6.3898 -6.3898 1.0637 1.0637 1.5912 1.5912 2.3714 2.3714 2.6050 2.6050 3.3120 3.3120 3.5702 3.5702 5.0658 5.0658 5.1862 5.1862 5.3234 5.3234 5.8430 5.8430 6.2403 6.2403 9.6416 9.6416 11.0182 11.0182 12.8101 12.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0795 0.0795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4998-0.7364 ( 2662 PWs) bands (ev): -6.6786 -6.6786 -6.3632 -6.3632 1.2899 1.2899 1.7153 1.7153 2.3942 2.3942 2.9117 2.9117 3.0471 3.0471 3.6798 3.6798 5.0831 5.0831 5.1663 5.1663 5.3543 5.3543 5.7217 5.7217 6.4372 6.4372 10.0927 10.0927 11.8494 11.8494 12.4876 12.4876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1213 0.3570 ( 2653 PWs) bands (ev): -6.6012 -6.6012 -6.4442 -6.4442 1.0326 1.0326 1.6216 1.6216 2.6110 2.6110 3.0631 3.0631 3.3589 3.3589 3.6695 3.6695 5.0157 5.0157 5.1534 5.1534 5.3193 5.3193 5.9449 5.9449 6.1430 6.1430 9.8498 9.8498 11.4732 11.4732 12.3967 12.3967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1213 0.6174 ( 2663 PWs) bands (ev): -6.7931 -6.7931 -6.4967 -6.4967 1.0990 1.0990 1.7917 1.7917 2.5533 2.5533 3.4190 3.4190 3.5618 3.5618 4.1534 4.1534 4.8546 4.8546 5.1931 5.1931 5.3713 5.3713 5.9348 5.9348 6.2885 6.2885 9.5145 9.5145 10.9367 10.9367 12.0867 12.0867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1213 0.8778 ( 2663 PWs) bands (ev): -6.9092 -6.9092 -6.5500 -6.5500 1.3456 1.3456 1.9521 1.9521 2.6632 2.6632 3.3792 3.3792 3.5684 3.5684 4.0668 4.0668 4.9877 4.9877 5.2291 5.2291 5.4118 5.4118 5.9058 5.9058 6.2080 6.2080 9.9554 9.9554 11.7118 11.7118 12.3358 12.3358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4811 0.4811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1213 1.1381 ( 2664 PWs) bands (ev): -6.8982 -6.8982 -6.5605 -6.5605 1.3477 1.3477 1.6686 1.6686 3.0145 3.0145 3.3593 3.3593 3.5809 3.5809 4.0597 4.0597 5.0002 5.0002 5.2005 5.2005 5.3279 5.3279 6.1209 6.1209 6.3491 6.3491 9.5997 9.5997 11.2958 11.2958 12.1871 12.1871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1213-0.6845 ( 2662 PWs) bands (ev): -6.7742 -6.7742 -6.5110 -6.5110 0.9102 0.9102 1.4478 1.4478 3.2210 3.2210 3.4615 3.4615 3.7167 3.7167 4.0306 4.0306 4.8267 4.8267 5.1653 5.1653 5.3023 5.3023 6.2835 6.2835 6.6339 6.6339 8.6725 8.6725 10.7967 10.7967 11.4934 11.4934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1213-0.4241 ( 2658 PWs) bands (ev): -6.6086 -6.6086 -6.4276 -6.4276 0.7263 0.7263 1.3925 1.3925 3.0266 3.0266 3.2118 3.2118 3.5696 3.5696 3.7909 3.7909 4.9675 4.9675 5.1433 5.1433 5.2787 5.2787 6.1662 6.1662 6.4461 6.4461 8.7603 8.7603 11.0333 11.0333 11.7491 11.7491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9522 0.9522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1213-0.1637 ( 2645 PWs) bands (ev): -6.4846 -6.4846 -6.3761 -6.3761 0.9842 0.9842 1.5751 1.5751 2.2894 2.2894 2.7262 2.7262 3.4343 3.4343 3.5916 3.5916 5.0588 5.0588 5.1821 5.1821 5.3111 5.3111 5.9336 5.9336 6.2138 6.2138 9.4016 9.4016 11.0370 11.0370 12.3831 12.3831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3761 0.3761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1213 0.0966 ( 2652 PWs) bands (ev): -6.4375 -6.4375 -6.4285 -6.4285 1.1888 1.1888 1.6749 1.6749 2.3024 2.3024 2.4956 2.4956 3.3061 3.3061 3.4418 3.4418 5.0730 5.0730 5.1925 5.1925 5.3377 5.3377 5.8434 5.8434 6.1045 6.1045 9.9785 9.9785 11.6552 11.6552 12.7217 12.7217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8897 0.2380 ( 2649 PWs) bands (ev): -6.6415 -6.6415 -6.4007 -6.4007 1.0737 1.0737 1.6179 1.6179 2.5250 2.5250 3.0775 3.0775 3.2876 3.2876 3.7030 3.7030 5.0168 5.0168 5.1555 5.1555 5.3207 5.3207 5.8842 5.8842 6.2972 6.2972 9.8612 9.8612 11.6376 11.6376 12.2038 12.2038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8897 0.4984 ( 2660 PWs) bands (ev): -6.5678 -6.5678 -6.4730 -6.4730 0.8128 0.8128 1.4730 1.4730 2.8012 2.8012 3.1760 3.1760 3.4338 3.4338 4.0663 4.0663 4.8452 4.8452 5.1259 5.1259 5.2680 5.2680 6.0776 6.0776 6.3163 6.3163 9.2362 9.2362 10.8303 10.8303 12.2056 12.2056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8897 0.7588 ( 2656 PWs) bands (ev): -6.5517 -6.5517 -6.4933 -6.4933 0.9004 0.9004 1.5578 1.5578 2.8272 2.8272 3.1006 3.1006 3.4582 3.4582 3.6603 3.6603 5.0034 5.0034 5.1488 5.1488 5.3056 5.3056 6.0176 6.0176 6.1581 6.1581 9.4660 9.4660 11.5218 11.5218 11.8927 11.8927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9731 0.9731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8897 1.0191 ( 2652 PWs) bands (ev): -6.5947 -6.5947 -6.4514 -6.4514 1.0914 1.0914 1.5227 1.5227 2.6237 2.6237 2.9568 2.9568 3.4506 3.4506 3.7426 3.7426 5.0973 5.0973 5.1502 5.1502 5.3016 5.3016 5.9926 5.9926 6.1321 6.1321 9.5288 9.5288 10.8661 10.8661 12.5274 12.5274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8897-0.8035 ( 2658 PWs) bands (ev): -6.6086 -6.6086 -6.4276 -6.4276 0.7263 0.7263 1.3925 1.3925 3.0266 3.0266 3.2118 3.2118 3.5696 3.5696 3.7909 3.7909 4.9675 4.9675 5.1433 5.1433 5.2787 5.2787 6.1662 6.1662 6.4461 6.4461 8.7603 8.7603 11.0333 11.0333 11.7491 11.7491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9523 0.9523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8897-0.5431 ( 2673 PWs) bands (ev): -6.6286 -6.6286 -6.3993 -6.3993 0.5621 0.5621 1.2780 1.2780 3.2129 3.2129 3.3574 3.3574 3.6502 3.6502 3.9460 3.9460 4.8000 4.8000 5.1297 5.1297 5.2630 5.2630 6.3439 6.3439 6.6715 6.6715 8.3993 8.3993 10.6442 10.6442 11.3650 11.3650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8897-0.2827 ( 2665 PWs) bands (ev): -6.6647 -6.6647 -6.3686 -6.3686 0.8528 0.8528 1.4311 1.4311 2.8594 2.8594 3.2005 3.2005 3.3768 3.3768 3.7398 3.7398 4.9921 4.9921 5.1479 5.1479 5.2855 5.2855 6.0467 6.0467 6.5863 6.5863 9.1413 9.1413 11.1890 11.1890 12.0529 12.0529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8897-0.0224 ( 2662 PWs) bands (ev): -6.6786 -6.6786 -6.3632 -6.3632 1.2899 1.2899 1.7153 1.7153 2.3942 2.3942 2.9117 2.9117 3.0471 3.0471 3.6798 3.6798 5.0831 5.0831 5.1663 5.1663 5.3543 5.3543 5.7218 5.7218 6.4371 6.4371 10.0927 10.0927 11.8494 11.8494 12.4876 12.4876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6581 0.1190 ( 2669 PWs) bands (ev): -7.0118 -7.0118 -6.4258 -6.4258 1.4578 1.4578 1.9682 1.9682 2.3533 2.3533 3.2766 3.2766 3.5942 3.5942 4.0397 4.0397 4.9971 4.9971 5.2327 5.2327 5.4115 5.4115 5.8309 5.8309 6.5342 6.5342 10.2350 10.2350 12.0172 12.0172 12.5302 12.5302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6581 0.3794 ( 2664 PWs) bands (ev): -6.8764 -6.8764 -6.3982 -6.3982 1.2506 1.2506 1.6184 1.6184 2.3406 2.3406 3.3770 3.3770 3.6410 3.6410 4.1677 4.1677 4.8730 4.8730 5.1897 5.1897 5.3162 5.3162 6.1746 6.1746 6.4284 6.4284 9.4367 9.4367 11.2131 11.2131 12.1692 12.1692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9151 0.9151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6581 0.6398 ( 2652 PWs) bands (ev): -6.6636 -6.6636 -6.3736 -6.3736 0.9856 0.9856 1.5336 1.5336 2.6579 2.6579 3.1341 3.1341 3.2862 3.2862 3.7252 3.7252 5.0083 5.0083 5.1530 5.1530 5.3046 5.3046 5.9276 5.9276 6.4822 6.4822 9.5496 9.5496 11.5769 11.5769 11.9986 11.9986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6581 0.9001 ( 2654 PWs) bands (ev): -6.4730 -6.4730 -6.3898 -6.3898 1.0637 1.0637 1.5912 1.5912 2.3714 2.3714 2.6050 2.6050 3.3120 3.3120 3.5702 3.5702 5.0658 5.0658 5.1862 5.1862 5.3234 5.3234 5.8430 5.8430 6.2403 6.2403 9.6416 9.6416 11.0182 11.0182 12.8101 12.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0795 0.0795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6581-0.9225 ( 2645 PWs) bands (ev): -6.4846 -6.4846 -6.3761 -6.3761 0.9842 0.9842 1.5751 1.5751 2.2894 2.2894 2.7262 2.7262 3.4343 3.4343 3.5916 3.5916 5.0588 5.0588 5.1821 5.1821 5.3111 5.3111 5.9336 5.9336 6.2138 6.2138 9.4016 9.4016 11.0370 11.0370 12.3831 12.3831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3760 0.3760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6581-0.6621 ( 2665 PWs) bands (ev): -6.6647 -6.6647 -6.3686 -6.3686 0.8528 0.8528 1.4311 1.4311 2.8594 2.8594 3.2005 3.2005 3.3768 3.3768 3.7398 3.7398 4.9921 4.9921 5.1479 5.1479 5.2855 5.2855 6.0467 6.0467 6.5863 6.5863 9.1413 9.1413 11.1890 11.1890 12.0529 12.0529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6581-0.4017 ( 2666 PWs) bands (ev): -6.8715 -6.8715 -6.4012 -6.4012 1.1339 1.1339 1.4736 1.4736 2.6250 2.6250 3.4015 3.4015 3.7109 3.7109 4.1175 4.1175 4.8655 4.8655 5.1773 5.1773 5.2967 5.2967 6.2843 6.2843 6.6253 6.6253 9.1296 9.1296 10.8768 10.8768 12.0930 12.0930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6581-0.1414 ( 2665 PWs) bands (ev): -7.0090 -7.0090 -6.4283 -6.4283 1.4251 1.4251 1.8554 1.8554 2.4981 2.4981 3.2585 3.2585 3.6367 3.6367 4.0373 4.0373 5.0003 5.0003 5.2250 5.2250 5.3679 5.3679 5.9131 5.9131 6.6148 6.6148 10.0687 10.0687 11.6147 11.6147 12.6948 12.6949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4265-0.0000 ( 2683 PWs) bands (ev): -7.3774 -7.3774 -6.5637 -6.5637 1.0589 1.0589 2.7506 2.7506 3.0788 3.0788 3.5046 3.5046 4.1460 4.1460 4.5637 4.5637 4.9825 4.9825 5.2670 5.2670 5.4974 5.4974 6.0794 6.0794 6.4644 6.4644 10.6170 10.6170 11.7036 11.7036 12.0380 12.0380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4265 0.2604 ( 2682 PWs) bands (ev): -7.2767 -7.2767 -6.5227 -6.5227 1.1861 1.1861 2.4306 2.4306 2.7604 2.7604 3.4888 3.4888 4.1219 4.1219 4.4889 4.4889 4.9204 4.9204 5.2592 5.2592 5.4158 5.4158 6.2152 6.2152 6.4747 6.4747 10.0617 10.0617 11.2141 11.2141 12.7536 12.7536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3528 0.3528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4265 0.5207 ( 2665 PWs) bands (ev): -7.0090 -7.0090 -6.4283 -6.4283 1.4251 1.4251 1.8554 1.8554 2.4981 2.4981 3.2585 3.2585 3.6367 3.6367 4.0373 4.0373 5.0003 5.0003 5.2250 5.2250 5.3679 5.3679 5.9130 5.9130 6.6148 6.6148 10.0687 10.0687 11.6147 11.6147 12.6948 12.6949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4265 0.7811 ( 2662 PWs) bands (ev): -6.6786 -6.6786 -6.3632 -6.3632 1.2899 1.2899 1.7153 1.7153 2.3942 2.3942 2.9117 2.9117 3.0471 3.0471 3.6798 3.6798 5.0831 5.0831 5.1663 5.1663 5.3543 5.3543 5.7217 5.7217 6.4372 6.4372 10.0927 10.0927 11.8494 11.8494 12.4876 12.4876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4265-1.0415 ( 2652 PWs) bands (ev): -6.4375 -6.4375 -6.4285 -6.4285 1.1888 1.1888 1.6749 1.6749 2.3024 2.3024 2.4956 2.4956 3.3061 3.3061 3.4418 3.4418 5.0730 5.0730 5.1925 5.1925 5.3377 5.3377 5.8434 5.8434 6.1045 6.1045 9.9785 9.9785 11.6552 11.6552 12.7217 12.7217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4265-0.7811 ( 2662 PWs) bands (ev): -6.6786 -6.6786 -6.3632 -6.3632 1.2899 1.2899 1.7153 1.7153 2.3942 2.3942 2.9117 2.9117 3.0471 3.0471 3.6798 3.6798 5.0831 5.0831 5.1663 5.1663 5.3543 5.3543 5.7218 5.7218 6.4372 6.4372 10.0927 10.0927 11.8494 11.8494 12.4876 12.4876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4265-0.5207 ( 2665 PWs) bands (ev): -7.0090 -7.0090 -6.4283 -6.4283 1.4251 1.4251 1.8554 1.8554 2.4981 2.4981 3.2585 3.2585 3.6367 3.6367 4.0373 4.0373 5.0003 5.0003 5.2250 5.2250 5.3679 5.3679 5.9131 5.9131 6.6148 6.6148 10.0687 10.0687 11.6147 11.6147 12.6948 12.6949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4265-0.2604 ( 2682 PWs) bands (ev): -7.2767 -7.2767 -6.5227 -6.5227 1.1861 1.1861 2.4306 2.4306 2.7604 2.7604 3.4888 3.4888 4.1219 4.1219 4.4889 4.4889 4.9205 4.9205 5.2592 5.2592 5.4158 5.4158 6.2152 6.2152 6.4747 6.4747 10.0617 10.0617 11.2141 11.2141 12.7536 12.7536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3527 0.3527 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3899-0.2380 ( 2678 PWs) bands (ev): -7.2667 -7.2667 -6.5371 -6.5371 1.2200 1.2200 2.4598 2.4598 2.7456 2.7456 3.5117 3.5117 4.0732 4.0732 4.4997 4.4997 4.9139 4.9139 5.2820 5.2820 5.4529 5.4529 6.1232 6.1232 6.3353 6.3353 10.1794 10.1794 11.5303 11.5303 12.7553 12.7553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3899 0.0224 ( 2680 PWs) bands (ev): -7.3532 -7.3532 -6.5981 -6.5981 1.1356 1.1356 2.7387 2.7387 3.0621 3.0621 3.5065 3.5065 4.1239 4.1239 4.5456 4.5456 4.9831 4.9831 5.2754 5.2754 5.4864 5.4864 6.1187 6.1187 6.3869 6.3869 10.6058 10.6058 11.7585 11.7585 12.1125 12.1125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3899 0.2827 ( 2679 PWs) bands (ev): -7.2409 -7.2409 -6.5711 -6.5711 1.2656 1.2656 2.3117 2.3117 2.8738 2.8738 3.4955 3.4955 4.1150 4.1150 4.4464 4.4464 4.9192 4.9192 5.2550 5.2550 5.3775 5.3775 6.2520 6.2520 6.5514 6.5514 9.9390 9.9390 11.0244 11.0244 12.6536 12.6536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0352 0.0352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3899 0.5431 ( 2660 PWs) bands (ev): -6.9690 -6.9690 -6.4772 -6.4772 1.3794 1.3794 1.7352 1.7352 2.7540 2.7540 3.2916 3.2916 3.6393 3.6393 4.0502 4.0502 5.0016 5.0016 5.2137 5.2137 5.3319 5.3319 6.0406 6.0406 6.5263 6.5263 9.8281 9.8281 11.3801 11.3801 12.5212 12.5212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3899-1.2795 ( 2657 PWs) bands (ev): -6.6445 -6.6445 -6.3995 -6.3995 1.1842 1.1842 1.6095 1.6095 2.4794 2.4794 2.9731 2.9731 3.2897 3.2897 3.6730 3.6730 5.0894 5.0894 5.1591 5.1591 5.3208 5.3208 5.8597 5.8597 6.2729 6.2729 9.8231 9.8231 11.5175 11.5175 12.2102 12.2102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3899-1.0191 ( 2657 PWs) bands (ev): -6.4554 -6.4554 -6.4097 -6.4097 1.1504 1.1504 1.6409 1.6409 2.3380 2.3380 2.5394 2.5394 3.2587 3.2587 3.5104 3.5104 5.0711 5.0711 5.1904 5.1904 5.3348 5.3348 5.8211 5.8211 6.1716 6.1716 9.8605 9.8605 11.4105 11.4105 12.7564 12.7564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9309 0.9309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3899-0.7588 ( 2656 PWs) bands (ev): -6.6906 -6.6906 -6.3502 -6.3502 1.3387 1.3387 1.7669 1.7669 2.3772 2.3772 2.8622 2.8622 2.9326 2.9326 3.6915 3.6915 5.0808 5.0808 5.1690 5.1690 5.3769 5.3769 5.6596 5.6596 6.5112 6.5112 10.1812 10.1812 11.7725 11.7725 13.2091 13.2091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3899-0.4984 ( 2669 PWs) bands (ev): -7.0118 -7.0118 -6.4258 -6.4258 1.4578 1.4578 1.9682 1.9682 2.3533 2.3533 3.2766 3.2766 3.5942 3.5942 4.0398 4.0398 4.9971 4.9971 5.2327 5.2327 5.4115 5.4115 5.8309 5.8309 6.5343 6.5343 10.2350 10.2350 12.0172 12.0172 12.5302 12.5302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1583-0.3570 ( 2680 PWs) bands (ev): -7.3532 -7.3532 -6.5981 -6.5981 1.1356 1.1356 2.7387 2.7387 3.0621 3.0621 3.5065 3.5065 4.1239 4.1239 4.5456 4.5456 4.9831 4.9831 5.2754 5.2754 5.4864 5.4864 6.1187 6.1187 6.3869 6.3869 10.6058 10.6058 11.7585 11.7585 12.1125 12.1125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1583-0.0966 ( 2679 PWs) bands (ev): -7.5463 -7.5463 -6.7424 -6.7424 0.9545 0.9545 3.1560 3.1560 3.5880 3.5880 3.8477 3.8477 4.5546 4.5546 4.8240 4.8240 4.9830 4.9830 5.2955 5.2955 5.6460 5.6460 6.1422 6.1422 6.5299 6.5299 10.5032 10.5032 11.2873 11.2873 12.2408 12.2409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9915 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1583 0.1637 ( 2684 PWs) bands (ev): -7.5216 -7.5216 -6.7776 -6.7776 1.0523 1.0523 3.1621 3.1621 3.5729 3.5729 3.7522 3.7522 4.5628 4.5628 4.7358 4.7358 4.9730 4.9730 5.3434 5.3434 5.5322 5.5322 6.2653 6.2653 6.5737 6.5737 10.5605 10.5605 11.2113 11.2113 12.0701 12.0701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1583 0.4241 ( 2673 PWs) bands (ev): -7.2839 -7.2839 -6.6916 -6.6916 1.3463 1.3463 2.6309 2.6309 3.0986 3.0986 3.5240 3.5240 4.0508 4.0508 4.4692 4.4692 4.9854 4.9854 5.2783 5.2783 5.4851 5.4851 6.1429 6.1429 6.2909 6.2909 10.5759 10.5759 11.8818 11.8818 12.2941 12.2941 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1583-1.3985 ( 2663 PWs) bands (ev): -6.9092 -6.9092 -6.5500 -6.5500 1.3456 1.3456 1.9521 1.9521 2.6632 2.6632 3.3792 3.3792 3.5684 3.5684 4.0668 4.0668 4.9877 4.9877 5.2291 5.2291 5.4118 5.4118 5.9058 5.9058 6.2080 6.2080 9.9554 9.9554 11.7118 11.7118 12.3358 12.3358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4808 0.4808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1583-1.1381 ( 2656 PWs) bands (ev): -6.5517 -6.5517 -6.4933 -6.4933 0.9004 0.9004 1.5578 1.5578 2.8272 2.8272 3.1006 3.1006 3.4582 3.4582 3.6603 3.6603 5.0034 5.0034 5.1488 5.1488 5.3056 5.3056 6.0176 6.0176 6.1581 6.1581 9.4660 9.4660 11.5218 11.5218 11.8927 11.8927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9731 0.9731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1583-0.8778 ( 2652 PWs) bands (ev): -6.6636 -6.6636 -6.3736 -6.3736 0.9856 0.9856 1.5336 1.5336 2.6579 2.6579 3.1341 3.1341 3.2862 3.2862 3.7252 3.7252 5.0083 5.0083 5.1530 5.1530 5.3046 5.3046 5.9277 5.9277 6.4822 6.4822 9.5496 9.5496 11.5769 11.5769 11.9986 11.9986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1583-0.6174 ( 2665 PWs) bands (ev): -7.0090 -7.0090 -6.4283 -6.4283 1.4251 1.4251 1.8554 1.8554 2.4981 2.4981 3.2585 3.2585 3.6367 3.6367 4.0373 4.0373 5.0003 5.0003 5.2250 5.2250 5.3679 5.3679 5.9131 5.9131 6.6148 6.6148 10.0687 10.0687 11.6147 11.6147 12.6948 12.6949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0733-0.4760 ( 2679 PWs) bands (ev): -7.2409 -7.2409 -6.5711 -6.5711 1.2656 1.2656 2.3117 2.3117 2.8738 2.8738 3.4955 3.4955 4.1150 4.1150 4.4464 4.4464 4.9192 4.9192 5.2550 5.2550 5.3775 5.3775 6.2520 6.2520 6.5514 6.5514 9.9390 9.9390 11.0244 11.0244 12.6536 12.6536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0352 0.0352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0733-0.2157 ( 2684 PWs) bands (ev): -7.5216 -7.5216 -6.7776 -6.7776 1.0523 1.0523 3.1621 3.1621 3.5729 3.5729 3.7522 3.7522 4.5628 4.5628 4.7358 4.7358 4.9730 4.9730 5.3434 5.3434 5.5322 5.5322 6.2653 6.2653 6.5737 6.5737 10.5605 10.5605 11.2113 11.2113 12.0701 12.0701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0733 0.0447 ( 2678 PWs) bands (ev): -7.6032 -7.6032 -6.8931 -6.8931 1.0584 1.0584 3.4082 3.4082 3.7114 3.7114 3.8685 3.8685 4.8914 4.8914 4.9351 4.9351 4.9984 4.9984 5.2167 5.2167 5.6220 5.6220 6.4111 6.4111 6.8486 6.8486 10.3666 10.3666 10.6751 10.6751 12.6263 12.6263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0733 0.3051 ( 2669 PWs) bands (ev): -7.4567 -7.4567 -6.8658 -6.8658 1.3056 1.3056 3.0767 3.0767 3.5365 3.5365 3.7451 3.7451 4.3786 4.3786 4.7141 4.7141 4.9680 4.9680 5.2696 5.2696 5.6152 5.6152 6.1303 6.1303 6.5994 6.5994 10.8138 10.8139 11.4526 11.4526 12.5544 12.5544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0733-1.5175 ( 2660 PWs) bands (ev): -7.1227 -7.1227 -6.7216 -6.7216 1.4916 1.4916 2.3706 2.3706 2.8645 2.8645 3.6060 3.6060 3.8997 3.8997 4.4186 4.4186 4.8868 4.8868 5.2869 5.2869 5.5430 5.5430 5.7590 5.7590 6.4297 6.4297 10.0538 10.0538 11.6744 11.6744 12.2161 12.2161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0733-1.2572 ( 2662 PWs) bands (ev): -6.7216 -6.7216 -6.5725 -6.5725 0.9656 0.9656 1.6952 1.6952 2.9150 2.9150 3.4662 3.4662 3.5949 3.5949 4.1116 4.1116 4.8313 4.8313 5.1813 5.1813 5.3655 5.3655 5.9420 5.9420 6.3937 6.3937 9.0963 9.0963 11.1578 11.1578 11.7030 11.7030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0733-0.9968 ( 2652 PWs) bands (ev): -6.6048 -6.6048 -6.4296 -6.4296 0.6744 0.6744 1.3767 1.3767 3.0036 3.0036 3.2883 3.2883 3.5311 3.5311 3.9998 3.9998 4.8267 4.8267 5.1280 5.1280 5.2661 5.2661 6.2099 6.2099 6.4754 6.4754 8.7893 8.7893 10.9920 10.9920 11.7055 11.7055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4454 0.4454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0733-0.7364 ( 2666 PWs) bands (ev): -6.8715 -6.8715 -6.4012 -6.4012 1.1339 1.1339 1.4736 1.4736 2.6250 2.6250 3.4015 3.4015 3.7109 3.7109 4.1175 4.1175 4.8655 4.8655 5.1773 5.1773 5.2967 5.2967 6.2843 6.2843 6.6253 6.6253 9.1296 9.1296 10.8768 10.8768 12.0930 12.0930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3049-0.5950 ( 2660 PWs) bands (ev): -6.9690 -6.9690 -6.4772 -6.4772 1.3794 1.3794 1.7352 1.7352 2.7540 2.7540 3.2916 3.2916 3.6393 3.6393 4.0502 4.0502 5.0016 5.0016 5.2137 5.2137 5.3319 5.3319 6.0405 6.0405 6.5263 6.5263 9.8281 9.8281 11.3801 11.3801 12.5212 12.5212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3049-0.3347 ( 2673 PWs) bands (ev): -7.2839 -7.2839 -6.6916 -6.6916 1.3463 1.3463 2.6309 2.6309 3.0986 3.0986 3.5240 3.5240 4.0508 4.0508 4.4692 4.4692 4.9854 4.9854 5.2783 5.2783 5.4851 5.4851 6.1429 6.1429 6.2909 6.2909 10.5759 10.5759 11.8818 11.8818 12.2941 12.2941 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3049-0.0743 ( 2669 PWs) bands (ev): -7.4567 -7.4567 -6.8658 -6.8658 1.3056 1.3056 3.0767 3.0767 3.5365 3.5365 3.7451 3.7451 4.3786 4.3786 4.7141 4.7141 4.9680 4.9680 5.2696 5.2696 5.6152 5.6152 6.1303 6.1303 6.5994 6.5994 10.8138 10.8139 11.4526 11.4526 12.5544 12.5544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3049 0.1861 ( 2673 PWs) bands (ev): -7.4207 -7.4207 -6.9121 -6.9121 1.4480 1.4480 2.9788 2.9788 3.5270 3.5270 3.7249 3.7249 4.3178 4.3178 4.6800 4.6800 4.9689 4.9689 5.2917 5.2917 5.5271 5.5271 6.2407 6.2407 6.6364 6.6364 10.8685 10.8685 11.4361 11.4361 12.2759 12.2759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0769 0.0769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3049-1.6365 ( 2667 PWs) bands (ev): -7.1836 -7.1836 -6.8158 -6.8158 1.6327 1.6327 2.4056 2.4056 3.2504 3.2504 3.5400 3.5400 3.9276 3.9276 4.3475 4.3475 4.9881 4.9881 5.2625 5.2625 5.4991 5.4991 6.0553 6.0553 6.3486 6.3486 10.5446 10.5446 12.0267 12.0267 12.4587 12.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3049-1.3762 ( 2662 PWs) bands (ev): -6.8274 -6.8274 -6.6405 -6.6405 1.3066 1.3066 1.8217 1.8217 2.9799 2.9799 3.3749 3.3749 3.5707 3.5707 4.0691 4.0691 4.9882 4.9882 5.2119 5.2119 5.3878 5.3878 5.9363 5.9363 6.2229 6.2229 9.6372 9.6372 11.5145 11.5145 12.2202 12.2202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2358 0.2358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3049-1.1158 ( 2660 PWs) bands (ev): -6.5616 -6.5616 -6.4796 -6.4796 0.7801 0.7801 1.4648 1.4648 3.0245 3.0245 3.1176 3.1176 3.5432 3.5432 3.7273 3.7273 4.9826 4.9826 5.1450 5.1450 5.2903 5.2903 6.0762 6.0762 6.3146 6.3146 9.0128 9.0128 11.2241 11.2241 11.9084 11.9084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3049-0.8554 ( 2665 PWs) bands (ev): -6.6647 -6.6647 -6.3686 -6.3686 0.8528 0.8528 1.4311 1.4311 2.8594 2.8594 3.2005 3.2005 3.3768 3.3768 3.7398 3.7398 4.9921 4.9921 5.1479 5.1479 5.2855 5.2855 6.0467 6.0467 6.5863 6.5863 9.1413 9.1413 11.1890 11.1890 12.0529 12.0529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3163 0.2380 ( 2657 PWs) bands (ev): -6.6445 -6.6445 -6.3995 -6.3995 1.1842 1.1842 1.6095 1.6095 2.4794 2.4794 2.9731 2.9731 3.2897 3.2897 3.6730 3.6730 5.0894 5.0894 5.1591 5.1591 5.3208 5.3208 5.8597 5.8597 6.2729 6.2729 9.8231 9.8231 11.5175 11.5175 12.2102 12.2102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3163 0.4984 ( 2663 PWs) bands (ev): -6.9092 -6.9092 -6.5500 -6.5500 1.3456 1.3456 1.9521 1.9521 2.6632 2.6632 3.3792 3.3792 3.5684 3.5684 4.0668 4.0668 4.9877 4.9877 5.2291 5.2291 5.4118 5.4118 5.9058 5.9058 6.2080 6.2080 9.9554 9.9554 11.7118 11.7118 12.3358 12.3358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4807 0.4807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3163 0.7588 ( 2660 PWs) bands (ev): -7.1227 -7.1227 -6.7216 -6.7216 1.4916 1.4916 2.3706 2.3706 2.8645 2.8645 3.6060 3.6060 3.8997 3.8997 4.4186 4.4186 4.8868 4.8868 5.2869 5.2869 5.5430 5.5430 5.7590 5.7590 6.4297 6.4297 10.0538 10.0538 11.6744 11.6744 12.2161 12.2161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3163 1.0191 ( 2667 PWs) bands (ev): -7.1836 -7.1836 -6.8158 -6.8158 1.6327 1.6327 2.4056 2.4056 3.2504 3.2504 3.5400 3.5400 3.9276 3.9276 4.3475 4.3475 4.9881 4.9881 5.2625 5.2625 5.4991 5.4991 6.0553 6.0553 6.3486 6.3486 10.5446 10.5446 12.0267 12.0267 12.4587 12.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3163-0.8035 ( 2669 PWs) bands (ev): -7.0669 -7.0669 -6.7853 -6.7853 1.6483 1.6483 2.0029 2.0029 3.2683 3.2683 3.5298 3.5298 3.8813 3.8813 4.2930 4.2930 4.9024 4.9024 5.2622 5.2622 5.3965 5.3965 6.0104 6.0104 6.5701 6.5701 9.8115 9.8115 11.6133 11.6133 12.1618 12.1618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3163-0.5431 ( 2662 PWs) bands (ev): -6.8186 -6.8186 -6.6491 -6.6491 1.3151 1.3151 1.7070 1.7070 3.1629 3.1629 3.3382 3.3382 3.5666 3.5666 4.0563 4.0563 4.9946 4.9946 5.1985 5.1985 5.3520 5.3520 6.0320 6.0320 6.2744 6.2744 9.5044 9.5044 11.3358 11.3358 12.0936 12.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3163-0.2827 ( 2652 PWs) bands (ev): -6.5559 -6.5559 -6.4911 -6.4911 1.0559 1.0559 1.4906 1.4906 2.7369 2.7369 2.8871 2.8871 3.4892 3.4892 3.8048 3.8048 5.1013 5.1013 5.1457 5.1457 5.2963 5.2963 6.0236 6.0236 6.1052 6.1052 9.4072 9.4072 10.6187 10.6187 12.6330 12.6330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3163-0.0224 ( 2645 PWs) bands (ev): -6.4846 -6.4846 -6.3761 -6.3761 0.9842 0.9842 1.5751 1.5751 2.2894 2.2894 2.7262 2.7262 3.4343 3.4343 3.5916 3.5916 5.0588 5.0588 5.1821 5.1821 5.3111 5.3111 5.9336 5.9336 6.2138 6.2138 9.4016 9.4016 11.0370 11.0370 12.3831 12.3831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3757 0.3757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0847 0.1190 ( 2657 PWs) bands (ev): -6.4554 -6.4554 -6.4097 -6.4097 1.1504 1.1504 1.6409 1.6409 2.3380 2.3380 2.5394 2.5394 3.2587 3.2587 3.5104 3.5104 5.0711 5.0711 5.1904 5.1904 5.3348 5.3348 5.8211 5.8211 6.1716 6.1716 9.8605 9.8605 11.4105 11.4105 12.7564 12.7564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9309 0.9309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0847 0.3794 ( 2656 PWs) bands (ev): -6.5517 -6.5517 -6.4933 -6.4933 0.9004 0.9004 1.5578 1.5578 2.8272 2.8272 3.1006 3.1006 3.4582 3.4582 3.6603 3.6603 5.0034 5.0034 5.1488 5.1488 5.3056 5.3056 6.0176 6.0176 6.1581 6.1581 9.4660 9.4660 11.5218 11.5218 11.8927 11.8927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9732 0.9732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0847 0.6398 ( 2662 PWs) bands (ev): -6.7216 -6.7216 -6.5725 -6.5725 0.9656 0.9656 1.6952 1.6952 2.9150 2.9150 3.4662 3.4662 3.5949 3.5949 4.1116 4.1116 4.8313 4.8313 5.1813 5.1813 5.3655 5.3655 5.9420 5.9420 6.3937 6.3937 9.0963 9.0963 11.1578 11.1578 11.7030 11.7030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0847 0.9001 ( 2662 PWs) bands (ev): -6.8274 -6.8274 -6.6405 -6.6405 1.3066 1.3066 1.8217 1.8217 2.9799 2.9799 3.3749 3.3749 3.5707 3.5707 4.0691 4.0691 4.9883 4.9883 5.2119 5.2119 5.3878 5.3878 5.9363 5.9363 6.2229 6.2229 9.6372 9.6372 11.5145 11.5145 12.2202 12.2202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2358 0.2358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0847-0.9225 ( 2662 PWs) bands (ev): -6.8186 -6.8186 -6.6491 -6.6491 1.3151 1.3151 1.7070 1.7070 3.1629 3.1629 3.3382 3.3382 3.5666 3.5666 4.0563 4.0563 4.9946 4.9946 5.1985 5.1985 5.3520 5.3520 6.0320 6.0320 6.2744 6.2744 9.5044 9.5044 11.3358 11.3358 12.0936 12.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0847-0.6621 ( 2660 PWs) bands (ev): -6.7061 -6.7061 -6.5861 -6.5861 0.8975 0.8975 1.5572 1.5572 3.2038 3.2038 3.4658 3.4658 3.6551 3.6551 4.0662 4.0662 4.8168 4.8168 5.1701 5.1701 5.3312 5.3312 6.0949 6.0949 6.5216 6.5216 8.7557 8.7557 11.1764 11.1764 11.4953 11.4953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0847-0.4017 ( 2660 PWs) bands (ev): -6.5616 -6.5616 -6.4796 -6.4796 0.7801 0.7801 1.4648 1.4648 3.0245 3.0245 3.1176 3.1176 3.5432 3.5432 3.7273 3.7273 4.9826 4.9826 5.1450 5.1450 5.2903 5.2903 6.0762 6.0762 6.3146 6.3146 9.0128 9.0128 11.2241 11.2241 11.9084 11.9084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0847-0.1414 ( 2654 PWs) bands (ev): -6.4730 -6.4730 -6.3898 -6.3898 1.0637 1.0637 1.5912 1.5912 2.3714 2.3714 2.6050 2.6050 3.3120 3.3120 3.5702 3.5702 5.0658 5.0658 5.1862 5.1862 5.3234 5.3234 5.8430 5.8430 6.2403 6.2403 9.6416 9.6416 11.0182 11.0182 12.8101 12.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0796 0.0796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8531-0.0000 ( 2656 PWs) bands (ev): -6.6906 -6.6906 -6.3502 -6.3502 1.3387 1.3387 1.7669 1.7669 2.3772 2.3772 2.8622 2.8622 2.9326 2.9326 3.6915 3.6915 5.0808 5.0808 5.1690 5.1690 5.3769 5.3769 5.6597 5.6597 6.5112 6.5112 10.1812 10.1812 11.7725 11.7725 13.2091 13.2091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8531 0.2604 ( 2652 PWs) bands (ev): -6.6636 -6.6636 -6.3736 -6.3736 0.9856 0.9856 1.5336 1.5336 2.6579 2.6579 3.1341 3.1341 3.2862 3.2862 3.7252 3.7252 5.0083 5.0083 5.1530 5.1530 5.3046 5.3046 5.9277 5.9277 6.4822 6.4822 9.5496 9.5496 11.5769 11.5769 11.9986 11.9986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8531 0.5207 ( 2652 PWs) bands (ev): -6.6048 -6.6048 -6.4296 -6.4296 0.6743 0.6743 1.3767 1.3767 3.0036 3.0036 3.2883 3.2883 3.5311 3.5311 3.9998 3.9998 4.8267 4.8267 5.1280 5.1280 5.2661 5.2661 6.2099 6.2099 6.4754 6.4754 8.7893 8.7893 10.9920 10.9920 11.7055 11.7055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4455 0.4455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8531 0.7811 ( 2660 PWs) bands (ev): -6.5616 -6.5616 -6.4796 -6.4796 0.7801 0.7801 1.4648 1.4648 3.0245 3.0245 3.1176 3.1176 3.5432 3.5432 3.7273 3.7273 4.9826 4.9826 5.1450 5.1450 5.2903 5.2903 6.0762 6.0762 6.3146 6.3146 9.0128 9.0128 11.2241 11.2241 11.9084 11.9084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8531-1.0415 ( 2652 PWs) bands (ev): -6.5559 -6.5559 -6.4911 -6.4911 1.0559 1.0559 1.4906 1.4906 2.7369 2.7369 2.8871 2.8871 3.4892 3.4892 3.8048 3.8048 5.1013 5.1013 5.1457 5.1457 5.2963 5.2963 6.0236 6.0236 6.1052 6.1052 9.4072 9.4072 10.6187 10.6187 12.6330 12.6330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8531-0.7811 ( 2660 PWs) bands (ev): -6.5616 -6.5616 -6.4796 -6.4796 0.7801 0.7801 1.4648 1.4648 3.0245 3.0245 3.1176 3.1176 3.5432 3.5432 3.7273 3.7273 4.9826 4.9826 5.1450 5.1450 5.2903 5.2903 6.0762 6.0762 6.3146 6.3146 9.0128 9.0128 11.2241 11.2241 11.9084 11.9084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8531-0.5207 ( 2652 PWs) bands (ev): -6.6048 -6.6048 -6.4296 -6.4296 0.6743 0.6743 1.3767 1.3767 3.0036 3.0036 3.2883 3.2883 3.5311 3.5311 3.9998 3.9998 4.8267 4.8267 5.1280 5.1280 5.2661 5.2661 6.2099 6.2099 6.4754 6.4754 8.7893 8.7893 10.9920 10.9920 11.7055 11.7055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4456 0.4456 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8531-0.2604 ( 2652 PWs) bands (ev): -6.6636 -6.6636 -6.3736 -6.3736 0.9856 0.9856 1.5336 1.5336 2.6579 2.6579 3.1341 3.1341 3.2862 3.2862 3.7252 3.7252 5.0084 5.0084 5.1530 5.1530 5.3046 5.3046 5.9277 5.9277 6.4822 6.4822 9.5496 9.5496 11.5769 11.5769 11.9986 11.9986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6215-0.1190 ( 2669 PWs) bands (ev): -7.0118 -7.0118 -6.4258 -6.4258 1.4578 1.4578 1.9682 1.9682 2.3533 2.3533 3.2766 3.2766 3.5942 3.5942 4.0397 4.0397 4.9971 4.9971 5.2327 5.2327 5.4115 5.4115 5.8309 5.8309 6.5342 6.5342 10.2350 10.2350 12.0172 12.0172 12.5302 12.5302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6215 0.1414 ( 2665 PWs) bands (ev): -7.0090 -7.0090 -6.4283 -6.4283 1.4251 1.4251 1.8554 1.8554 2.4981 2.4981 3.2585 3.2585 3.6367 3.6367 4.0373 4.0373 5.0003 5.0003 5.2250 5.2250 5.3679 5.3679 5.9131 5.9131 6.6148 6.6148 10.0687 10.0687 11.6147 11.6147 12.6948 12.6949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6215 0.4017 ( 2666 PWs) bands (ev): -6.8715 -6.8715 -6.4012 -6.4012 1.1339 1.1339 1.4736 1.4736 2.6250 2.6250 3.4015 3.4015 3.7109 3.7109 4.1175 4.1175 4.8655 4.8655 5.1773 5.1773 5.2967 5.2967 6.2843 6.2843 6.6253 6.6253 9.1296 9.1296 10.8768 10.8768 12.0930 12.0930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6215 0.6621 ( 2665 PWs) bands (ev): -6.6647 -6.6647 -6.3686 -6.3686 0.8528 0.8528 1.4311 1.4311 2.8594 2.8594 3.2005 3.2005 3.3768 3.3768 3.7398 3.7398 4.9921 4.9921 5.1479 5.1479 5.2855 5.2855 6.0467 6.0467 6.5863 6.5863 9.1413 9.1413 11.1890 11.1890 12.0529 12.0529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6215-1.1605 ( 2645 PWs) bands (ev): -6.4846 -6.4846 -6.3761 -6.3761 0.9842 0.9842 1.5751 1.5751 2.2894 2.2894 2.7262 2.7262 3.4343 3.4343 3.5916 3.5916 5.0588 5.0588 5.1821 5.1821 5.3111 5.3111 5.9336 5.9336 6.2138 6.2138 9.4016 9.4016 11.0370 11.0370 12.3831 12.3831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3757 0.3757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6215-0.9001 ( 2654 PWs) bands (ev): -6.4730 -6.4730 -6.3898 -6.3898 1.0637 1.0637 1.5912 1.5912 2.3714 2.3714 2.6050 2.6050 3.3120 3.3120 3.5702 3.5702 5.0658 5.0658 5.1862 5.1862 5.3234 5.3234 5.8430 5.8430 6.2403 6.2403 9.6416 9.6416 11.0182 11.0182 12.8101 12.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0795 0.0795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6215-0.6398 ( 2652 PWs) bands (ev): -6.6636 -6.6636 -6.3736 -6.3736 0.9856 0.9856 1.5336 1.5336 2.6579 2.6579 3.1341 3.1341 3.2862 3.2862 3.7252 3.7252 5.0084 5.0084 5.1530 5.1530 5.3046 5.3046 5.9277 5.9277 6.4822 6.4822 9.5496 9.5496 11.5769 11.5769 11.9986 11.9986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6215-0.3794 ( 2664 PWs) bands (ev): -6.8764 -6.8764 -6.3982 -6.3982 1.2506 1.2506 1.6184 1.6184 2.3406 2.3406 3.3770 3.3770 3.6410 3.6410 4.1677 4.1677 4.8731 4.8731 5.1897 5.1897 5.3162 5.3162 6.1746 6.1746 6.4284 6.4284 9.4367 9.4367 11.2131 11.2131 12.1692 12.1692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9151 0.9151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5849-0.3570 ( 2658 PWs) bands (ev): -6.8490 -6.8490 -6.4327 -6.4327 1.2345 1.2345 1.7712 1.7712 2.2969 2.2969 3.3833 3.3833 3.5737 3.5737 4.1809 4.1809 4.8698 4.8698 5.1971 5.1971 5.3457 5.3457 6.0504 6.0504 6.2790 6.2790 9.6429 9.6429 11.0294 11.0295 12.3964 12.3964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5849-0.0966 ( 2660 PWs) bands (ev): -6.9767 -6.9767 -6.4700 -6.4700 1.4172 1.4172 2.0246 2.0246 2.4046 2.4046 3.3275 3.3275 3.5726 3.5726 4.0502 4.0502 4.9922 4.9922 5.2363 5.2363 5.4235 5.4235 5.8461 5.8461 6.3494 6.3494 10.2224 10.2224 11.9485 11.9485 12.6062 12.6062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5849 0.1637 ( 2660 PWs) bands (ev): -6.9690 -6.9690 -6.4772 -6.4772 1.3794 1.3794 1.7352 1.7352 2.7540 2.7540 3.2916 3.2916 3.6393 3.6393 4.0502 4.0502 5.0016 5.0016 5.2137 5.2137 5.3319 5.3319 6.0406 6.0406 6.5263 6.5263 9.8281 9.8281 11.3801 11.3801 12.5212 12.5212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5849 0.4241 ( 2664 PWs) bands (ev): -6.8354 -6.8354 -6.4417 -6.4417 0.9977 0.9977 1.4135 1.4135 2.9689 2.9689 3.4463 3.4463 3.7347 3.7347 4.0595 4.0595 4.8484 4.8484 5.1680 5.1680 5.2913 5.2913 6.3485 6.3485 6.7021 6.7021 8.8363 8.8363 10.6327 10.6327 11.7080 11.7080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5849-1.3985 ( 2658 PWs) bands (ev): -6.6452 -6.6452 -6.3876 -6.3876 0.7539 0.7539 1.3773 1.3773 2.9652 2.9652 3.2584 3.2584 3.5064 3.5064 3.7690 3.7690 4.9735 4.9735 5.1441 5.1441 5.2760 5.2760 6.1608 6.1608 6.5528 6.5528 8.8233 8.8233 11.0448 11.0448 11.7834 11.7834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9673 0.9673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5849-1.1381 ( 2654 PWs) bands (ev): -6.4886 -6.4886 -6.3712 -6.3712 0.9532 0.9532 1.5773 1.5773 2.2363 2.2363 2.7916 2.7916 3.4726 3.4726 3.6095 3.6095 5.0550 5.0550 5.1803 5.1803 5.3070 5.3070 6.0073 6.0073 6.1599 6.1599 9.2776 9.2776 11.3547 11.3547 11.8599 11.8599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9694 0.9694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5849-0.8778 ( 2657 PWs) bands (ev): -6.4554 -6.4554 -6.4097 -6.4097 1.1504 1.1504 1.6409 1.6409 2.3380 2.3380 2.5394 2.5394 3.2587 3.2587 3.5104 3.5104 5.0711 5.0711 5.1904 5.1904 5.3348 5.3348 5.8211 5.8211 6.1715 6.1715 9.8605 9.8605 11.4105 11.4105 12.7564 12.7564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9309 0.9309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5849-0.6174 ( 2649 PWs) bands (ev): -6.6415 -6.6415 -6.4007 -6.4007 1.0737 1.0737 1.6179 1.6179 2.5250 2.5250 3.0775 3.0775 3.2876 3.2876 3.7031 3.7031 5.0168 5.0168 5.1555 5.1555 5.3207 5.3207 5.8842 5.8842 6.2972 6.2972 9.8612 9.8612 11.6376 11.6376 12.2038 12.2038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3533-0.4760 ( 2660 PWs) bands (ev): -6.9767 -6.9767 -6.4700 -6.4700 1.4172 1.4172 2.0246 2.0246 2.4046 2.4046 3.3275 3.3275 3.5726 3.5726 4.0502 4.0502 4.9922 4.9922 5.2363 5.2363 5.4235 5.4235 5.8461 5.8461 6.3494 6.3494 10.2224 10.2224 11.9485 11.9485 12.6062 12.6062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3533-0.2157 ( 2678 PWs) bands (ev): -7.2123 -7.2123 -6.6103 -6.6103 1.3389 1.3389 2.4862 2.4862 2.7260 2.7260 3.5574 3.5574 3.9974 3.9974 4.4838 4.4838 4.8986 4.8986 5.2989 5.2989 5.5009 5.5009 5.9086 5.9086 6.3383 6.3383 10.2007 10.2007 11.5868 11.5868 12.5071 12.5071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3533 0.0447 ( 2673 PWs) bands (ev): -7.2839 -7.2839 -6.6916 -6.6916 1.3463 1.3463 2.6309 2.6309 3.0986 3.0986 3.5240 3.5240 4.0508 4.0508 4.4692 4.4692 4.9854 4.9854 5.2783 5.2783 5.4851 5.4851 6.1429 6.1429 6.2909 6.2909 10.5759 10.5759 11.8818 11.8818 12.2941 12.2941 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3533 0.3051 ( 2672 PWs) bands (ev): -7.1647 -7.1647 -6.6692 -6.6692 1.4462 1.4462 2.1330 2.1330 3.0818 3.0818 3.5209 3.5209 4.0253 4.0253 4.3635 4.3635 4.9130 4.9130 5.2609 5.2609 5.3654 5.3654 6.1744 6.1744 6.5695 6.5695 9.8456 9.8456 11.1948 11.1948 12.3880 12.3880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9164 0.9164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3533-1.5175 ( 2664 PWs) bands (ev): -6.8982 -6.8982 -6.5605 -6.5605 1.3477 1.3477 1.6686 1.6686 3.0145 3.0145 3.3593 3.3593 3.5809 3.5809 4.0597 4.0597 5.0002 5.0002 5.2005 5.2005 5.3280 5.3280 6.1209 6.1209 6.3491 6.3491 9.5997 9.5997 11.2958 11.2958 12.1871 12.1871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3533-1.2572 ( 2652 PWs) bands (ev): -6.5947 -6.5947 -6.4514 -6.4514 1.0914 1.0914 1.5227 1.5227 2.6237 2.6237 2.9568 2.9568 3.4506 3.4506 3.7426 3.7426 5.0973 5.0973 5.1502 5.1502 5.3016 5.3016 5.9926 5.9926 6.1321 6.1321 9.5288 9.5288 10.8661 10.8661 12.5274 12.5274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3533-0.9968 ( 2654 PWs) bands (ev): -6.4730 -6.4730 -6.3898 -6.3898 1.0637 1.0637 1.5912 1.5912 2.3714 2.3714 2.6050 2.6050 3.3120 3.3120 3.5702 3.5702 5.0658 5.0658 5.1862 5.1862 5.3234 5.3234 5.8430 5.8430 6.2403 6.2403 9.6416 9.6416 11.0182 11.0182 12.8101 12.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0795 0.0795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3533-0.7364 ( 2662 PWs) bands (ev): -6.6786 -6.6786 -6.3632 -6.3632 1.2899 1.2899 1.7153 1.7153 2.3942 2.3942 2.9117 2.9117 3.0471 3.0471 3.6798 3.6798 5.0831 5.0831 5.1663 5.1663 5.3543 5.3543 5.7218 5.7218 6.4372 6.4372 10.0927 10.0927 11.8494 11.8494 12.4876 12.4876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1217-0.5950 ( 2660 PWs) bands (ev): -6.9690 -6.9690 -6.4772 -6.4772 1.3794 1.3794 1.7352 1.7352 2.7540 2.7540 3.2916 3.2916 3.6393 3.6393 4.0502 4.0502 5.0016 5.0016 5.2137 5.2137 5.3319 5.3319 6.0406 6.0406 6.5263 6.5263 9.8281 9.8281 11.3801 11.3801 12.5212 12.5212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1217-0.3347 ( 2673 PWs) bands (ev): -7.2839 -7.2839 -6.6916 -6.6916 1.3463 1.3463 2.6309 2.6309 3.0986 3.0986 3.5240 3.5240 4.0508 4.0508 4.4692 4.4692 4.9854 4.9854 5.2783 5.2783 5.4851 5.4851 6.1429 6.1429 6.2909 6.2909 10.5759 10.5759 11.8818 11.8818 12.2941 12.2941 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1217-0.0743 ( 2669 PWs) bands (ev): -7.4567 -7.4567 -6.8658 -6.8658 1.3056 1.3056 3.0767 3.0767 3.5365 3.5365 3.7451 3.7451 4.3786 4.3786 4.7141 4.7141 4.9680 4.9680 5.2696 5.2696 5.6152 5.6152 6.1303 6.1303 6.5994 6.5994 10.8139 10.8139 11.4526 11.4526 12.5544 12.5544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1217 0.1861 ( 2673 PWs) bands (ev): -7.4207 -7.4207 -6.9121 -6.9121 1.4480 1.4480 2.9788 2.9788 3.5270 3.5270 3.7249 3.7249 4.3178 4.3178 4.6800 4.6800 4.9689 4.9689 5.2917 5.2917 5.5271 5.5271 6.2408 6.2408 6.6364 6.6364 10.8685 10.8685 11.4361 11.4361 12.2759 12.2759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0769 0.0769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1217-1.6365 ( 2667 PWs) bands (ev): -7.1836 -7.1836 -6.8158 -6.8158 1.6327 1.6327 2.4056 2.4056 3.2504 3.2504 3.5400 3.5400 3.9276 3.9276 4.3475 4.3475 4.9881 4.9881 5.2625 5.2625 5.4991 5.4991 6.0554 6.0554 6.3486 6.3486 10.5446 10.5446 12.0267 12.0267 12.4587 12.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1217-1.3762 ( 2662 PWs) bands (ev): -6.8274 -6.8274 -6.6405 -6.6405 1.3066 1.3066 1.8217 1.8217 2.9799 2.9799 3.3749 3.3749 3.5707 3.5707 4.0691 4.0691 4.9882 4.9882 5.2119 5.2119 5.3878 5.3878 5.9363 5.9363 6.2229 6.2229 9.6372 9.6372 11.5145 11.5145 12.2202 12.2202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2358 0.2358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1217-1.1158 ( 2660 PWs) bands (ev): -6.5616 -6.5616 -6.4796 -6.4796 0.7801 0.7801 1.4648 1.4648 3.0245 3.0245 3.1176 3.1176 3.5432 3.5432 3.7273 3.7273 4.9826 4.9826 5.1450 5.1450 5.2903 5.2903 6.0762 6.0762 6.3146 6.3146 9.0128 9.0128 11.2241 11.2241 11.9084 11.9084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1217-0.8554 ( 2665 PWs) bands (ev): -6.6647 -6.6647 -6.3686 -6.3686 0.8528 0.8528 1.4311 1.4311 2.8594 2.8594 3.2005 3.2005 3.3768 3.3768 3.7398 3.7398 4.9921 4.9921 5.1479 5.1479 5.2855 5.2855 6.0467 6.0467 6.5863 6.5863 9.1413 9.1413 11.1890 11.1890 12.0529 12.0529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1099-0.7140 ( 2664 PWs) bands (ev): -6.8354 -6.8354 -6.4417 -6.4417 0.9977 0.9977 1.4135 1.4135 2.9689 2.9689 3.4463 3.4463 3.7347 3.7347 4.0595 4.0595 4.8484 4.8484 5.1680 5.1680 5.2913 5.2913 6.3485 6.3485 6.7021 6.7021 8.8363 8.8363 10.6327 10.6327 11.7080 11.7080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1099-0.4537 ( 2672 PWs) bands (ev): -7.1647 -7.1647 -6.6692 -6.6692 1.4462 1.4462 2.1330 2.1330 3.0818 3.0818 3.5209 3.5209 4.0253 4.0253 4.3635 4.3635 4.9130 4.9130 5.2609 5.2609 5.3654 5.3654 6.1744 6.1744 6.5695 6.5695 9.8456 9.8456 11.1948 11.1948 12.3880 12.3880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9164 0.9164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1099-0.1933 ( 2673 PWs) bands (ev): -7.4207 -7.4207 -6.9121 -6.9121 1.4480 1.4480 2.9788 2.9788 3.5270 3.5270 3.7249 3.7249 4.3178 4.3178 4.6800 4.6800 4.9689 4.9689 5.2917 5.2917 5.5271 5.5271 6.2408 6.2408 6.6364 6.6364 10.8685 10.8685 11.4361 11.4361 12.2759 12.2759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0769 0.0769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1099 0.0671 ( 2651 PWs) bands (ev): -7.4903 -7.4903 -7.0408 -7.0408 1.5334 1.5334 3.2421 3.2421 3.4664 3.4664 3.7296 3.7296 4.8556 4.8556 4.9139 4.9139 4.9364 4.9364 5.1474 5.1474 5.5476 5.5476 6.4529 6.4529 6.9019 6.9019 10.7837 10.7837 10.8763 10.8763 12.7502 12.7508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1099-1.7555 ( 2665 PWs) bands (ev): -7.3458 -7.3458 -7.0031 -7.0031 1.7373 1.7373 2.7683 2.7683 3.5038 3.5038 3.7388 3.7388 4.2089 4.2089 4.6569 4.6569 4.9629 4.9629 5.2518 5.2518 5.5583 5.5583 6.1853 6.1853 6.6567 6.6567 11.0075 11.0075 11.6011 11.6011 12.7466 12.7466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8303 0.8303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1099-1.4952 ( 2674 PWs) bands (ev): -7.0339 -7.0339 -6.8226 -6.8226 1.6349 1.6349 2.1319 2.1319 3.1459 3.1459 3.5945 3.5945 3.8272 3.8272 4.3203 4.3203 4.8905 4.8905 5.2693 5.2693 5.4643 5.4643 5.8498 5.8498 6.5215 6.5215 9.8804 9.8804 11.8298 11.8298 12.1115 12.1115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1099-1.2348 ( 2660 PWs) bands (ev): -6.7061 -6.7061 -6.5861 -6.5861 0.8975 0.8975 1.5572 1.5572 3.2038 3.2038 3.4658 3.4658 3.6551 3.6551 4.0662 4.0662 4.8167 4.8167 5.1702 5.1702 5.3312 5.3312 6.0949 6.0949 6.5216 6.5216 8.7557 8.7557 11.1764 11.1764 11.4953 11.4953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1099-0.9744 ( 2673 PWs) bands (ev): -6.6286 -6.6286 -6.3993 -6.3993 0.5621 0.5621 1.2780 1.2780 3.2129 3.2129 3.3574 3.3574 3.6502 3.6502 3.9460 3.9460 4.8000 4.8000 5.1297 5.1297 5.2630 5.2630 6.3439 6.3439 6.6715 6.6715 8.3993 8.3993 10.6442 10.6442 11.3650 11.3650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5112 0.1190 ( 2658 PWs) bands (ev): -6.6452 -6.6452 -6.3876 -6.3876 0.7539 0.7539 1.3773 1.3773 2.9652 2.9652 3.2584 3.2584 3.5064 3.5064 3.7690 3.7690 4.9735 4.9735 5.1441 5.1441 5.2760 5.2760 6.1608 6.1608 6.5528 6.5528 8.8233 8.8233 11.0448 11.0448 11.7834 11.7834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9673 0.9673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5112 0.3794 ( 2664 PWs) bands (ev): -6.8982 -6.8982 -6.5605 -6.5605 1.3477 1.3477 1.6686 1.6686 3.0145 3.0145 3.3593 3.3593 3.5809 3.5809 4.0597 4.0597 5.0002 5.0002 5.2005 5.2005 5.3280 5.3280 6.1209 6.1209 6.3491 6.3491 9.5997 9.5997 11.2958 11.2958 12.1871 12.1871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5112 0.6398 ( 2667 PWs) bands (ev): -7.1836 -7.1836 -6.8158 -6.8158 1.6327 1.6327 2.4056 2.4056 3.2504 3.2504 3.5400 3.5400 3.9276 3.9276 4.3475 4.3475 4.9881 4.9881 5.2625 5.2625 5.4991 5.4991 6.0553 6.0553 6.3486 6.3486 10.5446 10.5446 12.0267 12.0267 12.4587 12.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5112 0.9001 ( 2665 PWs) bands (ev): -7.3458 -7.3458 -7.0031 -7.0031 1.7373 1.7373 2.7683 2.7683 3.5038 3.5038 3.7388 3.7388 4.2089 4.2089 4.6569 4.6569 4.9629 4.9629 5.2518 5.2518 5.5583 5.5583 6.1853 6.1853 6.6567 6.6567 11.0075 11.0075 11.6011 11.6011 12.7466 12.7467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8303 0.8303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5112-0.9225 ( 2658 PWs) bands (ev): -7.3185 -7.3185 -7.0346 -7.0346 1.8531 1.8531 2.6490 2.6490 3.5199 3.5199 3.7454 3.7454 4.1652 4.1652 4.6504 4.6504 4.9644 4.9644 5.2573 5.2573 5.5291 5.5291 6.2248 6.2248 6.6709 6.6709 11.0188 11.0188 11.6243 11.6243 12.5962 12.5962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2115 0.2115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5112-0.6621 ( 2672 PWs) bands (ev): -7.1131 -7.1131 -6.8961 -6.8961 1.8308 1.8308 2.2296 2.2296 3.4044 3.4044 3.4946 3.4946 3.8444 3.8444 4.2862 4.2862 4.9892 4.9892 5.2535 5.2535 5.5028 5.5028 6.0259 6.0259 6.3810 6.3810 10.5319 10.5319 12.1133 12.1133 12.5168 12.5168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5112-0.4017 ( 2662 PWs) bands (ev): -6.8186 -6.8186 -6.6491 -6.6491 1.3151 1.3151 1.7070 1.7070 3.1629 3.1629 3.3382 3.3382 3.5666 3.5666 4.0563 4.0563 4.9946 4.9946 5.1985 5.1985 5.3520 5.3520 6.0320 6.0320 6.2744 6.2744 9.5044 9.5044 11.3358 11.3358 12.0936 12.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5112-0.1414 ( 2658 PWs) bands (ev): -6.6086 -6.6086 -6.4276 -6.4276 0.7263 0.7263 1.3925 1.3925 3.0266 3.0266 3.2118 3.2118 3.5696 3.5696 3.7909 3.7909 4.9674 4.9674 5.1433 5.1433 5.2787 5.2787 6.1662 6.1662 6.4461 6.4461 8.7603 8.7603 11.0333 11.0333 11.7491 11.7491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9523 0.9523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2796-0.0000 ( 2654 PWs) bands (ev): -6.4886 -6.4886 -6.3712 -6.3712 0.9532 0.9532 1.5773 1.5773 2.2363 2.2363 2.7916 2.7916 3.4726 3.4726 3.6096 3.6096 5.0550 5.0550 5.1803 5.1803 5.3070 5.3070 6.0073 6.0073 6.1599 6.1599 9.2776 9.2776 11.3547 11.3547 11.8599 11.8599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9694 0.9694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2796 0.2604 ( 2652 PWs) bands (ev): -6.5947 -6.5947 -6.4514 -6.4514 1.0914 1.0914 1.5227 1.5227 2.6237 2.6237 2.9568 2.9568 3.4506 3.4506 3.7426 3.7426 5.0973 5.0973 5.1502 5.1502 5.3016 5.3016 5.9926 5.9926 6.1321 6.1321 9.5288 9.5288 10.8661 10.8661 12.5274 12.5274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2796 0.5207 ( 2662 PWs) bands (ev): -6.8274 -6.8274 -6.6405 -6.6405 1.3066 1.3066 1.8217 1.8217 2.9799 2.9799 3.3749 3.3749 3.5707 3.5707 4.0691 4.0691 4.9883 4.9883 5.2119 5.2119 5.3878 5.3878 5.9363 5.9363 6.2229 6.2229 9.6372 9.6372 11.5145 11.5145 12.2202 12.2202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2357 0.2357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2796 0.7811 ( 2674 PWs) bands (ev): -7.0339 -7.0339 -6.8226 -6.8226 1.6349 1.6349 2.1319 2.1319 3.1459 3.1459 3.5945 3.5945 3.8272 3.8272 4.3203 4.3203 4.8905 4.8905 5.2693 5.2693 5.4643 5.4643 5.8498 5.8498 6.5215 6.5215 9.8804 9.8804 11.8298 11.8298 12.1115 12.1115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2796-1.0415 ( 2672 PWs) bands (ev): -7.1131 -7.1131 -6.8961 -6.8961 1.8308 1.8308 2.2296 2.2296 3.4044 3.4044 3.4946 3.4946 3.8444 3.8444 4.2862 4.2862 4.9892 4.9892 5.2535 5.2535 5.5028 5.5028 6.0259 6.0259 6.3810 6.3810 10.5319 10.5319 12.1133 12.1133 12.5168 12.5168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2796-0.7811 ( 2674 PWs) bands (ev): -7.0339 -7.0339 -6.8226 -6.8226 1.6349 1.6349 2.1319 2.1319 3.1459 3.1459 3.5946 3.5946 3.8272 3.8272 4.3203 4.3203 4.8906 4.8906 5.2693 5.2693 5.4643 5.4643 5.8498 5.8498 6.5215 6.5215 9.8804 9.8804 11.8298 11.8298 12.1115 12.1115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2796-0.5207 ( 2662 PWs) bands (ev): -6.8274 -6.8274 -6.6405 -6.6405 1.3066 1.3066 1.8217 1.8217 2.9799 2.9799 3.3749 3.3749 3.5707 3.5707 4.0691 4.0691 4.9883 4.9883 5.2119 5.2119 5.3878 5.3878 5.9362 5.9362 6.2230 6.2230 9.6372 9.6372 11.5145 11.5145 12.2202 12.2202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2356 0.2356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2796-0.2604 ( 2652 PWs) bands (ev): -6.5947 -6.5947 -6.4514 -6.4514 1.0914 1.0914 1.5227 1.5227 2.6237 2.6237 2.9568 2.9568 3.4506 3.4506 3.7426 3.7426 5.0973 5.0973 5.1502 5.1502 5.3016 5.3016 5.9926 5.9926 6.1321 6.1321 9.5288 9.5288 10.8661 10.8661 12.5274 12.5274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0480-0.1190 ( 2657 PWs) bands (ev): -6.4554 -6.4554 -6.4097 -6.4097 1.1504 1.1504 1.6409 1.6409 2.3380 2.3380 2.5394 2.5394 3.2587 3.2587 3.5104 3.5104 5.0711 5.0711 5.1904 5.1904 5.3348 5.3348 5.8211 5.8211 6.1715 6.1715 9.8605 9.8605 11.4105 11.4105 12.7564 12.7564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9310 0.9310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0480 0.1414 ( 2654 PWs) bands (ev): -6.4730 -6.4730 -6.3898 -6.3898 1.0637 1.0637 1.5912 1.5912 2.3714 2.3714 2.6050 2.6050 3.3120 3.3120 3.5702 3.5702 5.0658 5.0658 5.1862 5.1862 5.3234 5.3234 5.8430 5.8430 6.2403 6.2403 9.6416 9.6416 11.0182 11.0182 12.8101 12.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0796 0.0796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0480 0.4017 ( 2660 PWs) bands (ev): -6.5616 -6.5616 -6.4796 -6.4796 0.7801 0.7801 1.4648 1.4648 3.0245 3.0245 3.1176 3.1176 3.5432 3.5432 3.7273 3.7273 4.9826 4.9826 5.1450 5.1450 5.2903 5.2903 6.0762 6.0762 6.3146 6.3146 9.0128 9.0128 11.2241 11.2241 11.9084 11.9084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0480 0.6621 ( 2660 PWs) bands (ev): -6.7061 -6.7061 -6.5861 -6.5861 0.8975 0.8975 1.5572 1.5572 3.2038 3.2038 3.4658 3.4658 3.6551 3.6551 4.0662 4.0662 4.8167 4.8167 5.1702 5.1702 5.3312 5.3312 6.0949 6.0949 6.5216 6.5216 8.7557 8.7557 11.1764 11.1764 11.4953 11.4953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0480-1.1605 ( 2662 PWs) bands (ev): -6.8186 -6.8186 -6.6491 -6.6491 1.3151 1.3151 1.7070 1.7070 3.1629 3.1629 3.3382 3.3382 3.5666 3.5666 4.0563 4.0563 4.9946 4.9946 5.1985 5.1985 5.3520 5.3520 6.0320 6.0320 6.2744 6.2744 9.5044 9.5044 11.3358 11.3358 12.0936 12.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0480-0.9001 ( 2662 PWs) bands (ev): -6.8274 -6.8274 -6.6405 -6.6405 1.3066 1.3066 1.8217 1.8217 2.9799 2.9799 3.3749 3.3749 3.5707 3.5707 4.0691 4.0691 4.9883 4.9883 5.2119 5.2119 5.3878 5.3878 5.9362 5.9362 6.2230 6.2230 9.6372 9.6372 11.5145 11.5145 12.2202 12.2202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2356 0.2356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0480-0.6398 ( 2662 PWs) bands (ev): -6.7216 -6.7216 -6.5725 -6.5725 0.9656 0.9656 1.6952 1.6952 2.9150 2.9150 3.4662 3.4662 3.5950 3.5950 4.1116 4.1116 4.8313 4.8313 5.1813 5.1813 5.3655 5.3655 5.9420 5.9420 6.3937 6.3937 9.0963 9.0963 11.1578 11.1578 11.7030 11.7030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0480-0.3794 ( 2656 PWs) bands (ev): -6.5517 -6.5517 -6.4933 -6.4933 0.9004 0.9004 1.5578 1.5578 2.8272 2.8272 3.1006 3.1006 3.4582 3.4582 3.6603 3.6603 5.0034 5.0034 5.1488 5.1488 5.3056 5.3056 6.0176 6.0176 6.1581 6.1581 9.4660 9.4660 11.5218 11.5218 11.8927 11.8927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9731 0.9731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8165-0.2380 ( 2649 PWs) bands (ev): -6.6415 -6.6415 -6.4007 -6.4007 1.0737 1.0737 1.6179 1.6179 2.5250 2.5250 3.0775 3.0775 3.2876 3.2876 3.7030 3.7030 5.0168 5.0168 5.1555 5.1555 5.3207 5.3207 5.8842 5.8842 6.2972 6.2972 9.8612 9.8612 11.6376 11.6376 12.2038 12.2038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8165 0.0224 ( 2662 PWs) bands (ev): -6.6786 -6.6786 -6.3632 -6.3632 1.2899 1.2899 1.7153 1.7153 2.3942 2.3942 2.9117 2.9117 3.0471 3.0471 3.6798 3.6798 5.0831 5.0831 5.1663 5.1663 5.3543 5.3543 5.7218 5.7218 6.4371 6.4371 10.0927 10.0927 11.8494 11.8494 12.4876 12.4876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8165 0.2827 ( 2665 PWs) bands (ev): -6.6647 -6.6647 -6.3686 -6.3686 0.8528 0.8528 1.4311 1.4311 2.8594 2.8594 3.2005 3.2005 3.3768 3.3768 3.7398 3.7398 4.9921 4.9921 5.1479 5.1479 5.2855 5.2855 6.0467 6.0467 6.5863 6.5863 9.1413 9.1413 11.1890 11.1890 12.0529 12.0529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8165 0.5431 ( 2673 PWs) bands (ev): -6.6286 -6.6286 -6.3993 -6.3993 0.5621 0.5621 1.2780 1.2780 3.2129 3.2129 3.3574 3.3574 3.6502 3.6502 3.9460 3.9460 4.8000 4.8000 5.1297 5.1297 5.2630 5.2630 6.3439 6.3439 6.6715 6.6715 8.3993 8.3993 10.6442 10.6442 11.3650 11.3650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8165-1.2795 ( 2658 PWs) bands (ev): -6.6086 -6.6086 -6.4276 -6.4276 0.7263 0.7263 1.3925 1.3925 3.0266 3.0266 3.2118 3.2118 3.5696 3.5696 3.7909 3.7909 4.9674 4.9674 5.1433 5.1433 5.2787 5.2787 6.1662 6.1662 6.4461 6.4461 8.7603 8.7603 11.0333 11.0333 11.7491 11.7491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9523 0.9523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8165-1.0191 ( 2652 PWs) bands (ev): -6.5947 -6.5947 -6.4514 -6.4514 1.0914 1.0914 1.5227 1.5227 2.6237 2.6237 2.9568 2.9568 3.4506 3.4506 3.7426 3.7426 5.0973 5.0973 5.1502 5.1502 5.3016 5.3016 5.9926 5.9926 6.1321 6.1321 9.5288 9.5288 10.8661 10.8661 12.5274 12.5274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8165-0.7588 ( 2656 PWs) bands (ev): -6.5517 -6.5517 -6.4933 -6.4933 0.9004 0.9004 1.5578 1.5578 2.8272 2.8272 3.1006 3.1006 3.4582 3.4582 3.6603 3.6603 5.0034 5.0034 5.1488 5.1488 5.3056 5.3056 6.0176 6.0176 6.1581 6.1581 9.4660 9.4660 11.5218 11.5218 11.8927 11.8927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9731 0.9731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8165-0.4984 ( 2660 PWs) bands (ev): -6.5678 -6.5678 -6.4730 -6.4730 0.8128 0.8128 1.4730 1.4730 2.8012 2.8012 3.1760 3.1760 3.4338 3.4338 4.0663 4.0663 4.8453 4.8453 5.1259 5.1259 5.2680 5.2680 6.0776 6.0776 6.3163 6.3163 9.2362 9.2362 10.8303 10.8303 12.2056 12.2056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7798 0.4760 ( 2646 PWs) bands (ev): -6.5242 -6.5242 -6.5193 -6.5193 0.8829 0.8829 1.5065 1.5065 2.7268 2.7268 3.1085 3.1085 3.4019 3.4019 4.0959 4.0959 4.8517 4.8517 5.1249 5.1249 5.2687 5.2687 6.0250 6.0250 6.2569 6.2569 9.4717 9.4717 10.6322 10.6322 12.5355 12.5355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0247 0.0247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7798 0.7364 ( 2653 PWs) bands (ev): -6.6012 -6.6012 -6.4442 -6.4442 1.0326 1.0326 1.6216 1.6216 2.6110 2.6110 3.0631 3.0631 3.3589 3.3589 3.6695 3.6695 5.0157 5.0157 5.1534 5.1534 5.3193 5.3193 5.9449 5.9449 6.1430 6.1430 9.8498 9.8498 11.4732 11.4732 12.3967 12.3967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7798 0.9968 ( 2657 PWs) bands (ev): -6.6445 -6.6445 -6.3995 -6.3995 1.1842 1.1842 1.6095 1.6095 2.4794 2.4794 2.9731 2.9731 3.2897 3.2897 3.6730 3.6730 5.0894 5.0894 5.1591 5.1591 5.3209 5.3209 5.8598 5.8598 6.2729 6.2729 9.8231 9.8231 11.5175 11.5175 12.2102 12.2102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7798 1.2572 ( 2658 PWs) bands (ev): -6.6452 -6.6452 -6.3876 -6.3876 0.7539 0.7539 1.3773 1.3773 2.9652 2.9652 3.2584 3.2584 3.5064 3.5064 3.7690 3.7690 4.9735 4.9735 5.1441 5.1441 5.2760 5.2760 6.1609 6.1609 6.5528 6.5528 8.8233 8.8233 11.0448 11.0448 11.7834 11.7834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9673 0.9673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7798-0.5655 ( 2664 PWs) bands (ev): -6.6367 -6.6367 -6.3884 -6.3884 0.5207 0.5207 1.2383 1.2383 3.3129 3.3129 3.3596 3.3596 3.7069 3.7069 3.9324 3.9324 4.7850 4.7850 5.1304 5.1304 5.2616 5.2616 6.3986 6.3986 6.7695 6.7695 8.2435 8.2435 10.4323 10.4323 11.2590 11.2590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0114 0.3570 ( 2653 PWs) bands (ev): -6.6012 -6.6012 -6.4442 -6.4442 1.0326 1.0326 1.6216 1.6216 2.6110 2.6110 3.0631 3.0631 3.3589 3.3589 3.6695 3.6695 5.0157 5.0157 5.1534 5.1534 5.3193 5.3193 5.9449 5.9449 6.1430 6.1430 9.8498 9.8498 11.4732 11.4732 12.3967 12.3967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0114 0.6174 ( 2663 PWs) bands (ev): -6.7931 -6.7931 -6.4967 -6.4967 1.0990 1.0990 1.7917 1.7917 2.5533 2.5533 3.4190 3.4190 3.5618 3.5618 4.1534 4.1534 4.8546 4.8546 5.1931 5.1931 5.3713 5.3713 5.9348 5.9348 6.2886 6.2886 9.5145 9.5145 10.9367 10.9367 12.0867 12.0867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0114 0.8778 ( 2663 PWs) bands (ev): -6.9092 -6.9092 -6.5500 -6.5500 1.3456 1.3456 1.9521 1.9521 2.6632 2.6632 3.3792 3.3792 3.5684 3.5684 4.0668 4.0668 4.9877 4.9877 5.2291 5.2291 5.4118 5.4118 5.9058 5.9058 6.2080 6.2080 9.9554 9.9554 11.7118 11.7118 12.3358 12.3358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4808 0.4808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0114 1.1381 ( 2664 PWs) bands (ev): -6.8982 -6.8982 -6.5605 -6.5605 1.3477 1.3477 1.6686 1.6686 3.0145 3.0145 3.3593 3.3593 3.5809 3.5809 4.0597 4.0597 5.0002 5.0002 5.2005 5.2005 5.3279 5.3279 6.1209 6.1209 6.3491 6.3491 9.5997 9.5997 11.2958 11.2958 12.1871 12.1871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0114-0.6845 ( 2662 PWs) bands (ev): -6.7742 -6.7742 -6.5110 -6.5110 0.9102 0.9102 1.4478 1.4478 3.2210 3.2210 3.4615 3.4615 3.7167 3.7167 4.0306 4.0306 4.8267 4.8267 5.1653 5.1653 5.3023 5.3023 6.2835 6.2835 6.6339 6.6339 8.6725 8.6725 10.7967 10.7967 11.4934 11.4934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0114-0.4241 ( 2658 PWs) bands (ev): -6.6086 -6.6086 -6.4276 -6.4276 0.7263 0.7263 1.3925 1.3925 3.0266 3.0266 3.2118 3.2118 3.5696 3.5696 3.7909 3.7909 4.9674 4.9674 5.1433 5.1433 5.2787 5.2787 6.1662 6.1662 6.4461 6.4461 8.7603 8.7603 11.0333 11.0333 11.7491 11.7491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9523 0.9523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0114-0.1637 ( 2645 PWs) bands (ev): -6.4846 -6.4846 -6.3761 -6.3761 0.9842 0.9842 1.5751 1.5751 2.2894 2.2894 2.7262 2.7262 3.4343 3.4343 3.5916 3.5916 5.0588 5.0588 5.1821 5.1821 5.3111 5.3111 5.9336 5.9336 6.2138 6.2138 9.4016 9.4016 11.0370 11.0370 12.3831 12.3831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3761 0.3761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0114 0.0966 ( 2652 PWs) bands (ev): -6.4375 -6.4375 -6.4285 -6.4285 1.1888 1.1888 1.6749 1.6749 2.3024 2.3024 2.4956 2.4956 3.3061 3.3061 3.4418 3.4418 5.0730 5.0730 5.1925 5.1925 5.3377 5.3377 5.8434 5.8434 6.1045 6.1045 9.9785 9.9785 11.6552 11.6552 12.7217 12.7218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2430 0.2380 ( 2657 PWs) bands (ev): -6.6445 -6.6445 -6.3995 -6.3995 1.1842 1.1842 1.6095 1.6095 2.4794 2.4794 2.9731 2.9731 3.2897 3.2897 3.6730 3.6730 5.0894 5.0894 5.1591 5.1591 5.3209 5.3209 5.8597 5.8597 6.2729 6.2729 9.8231 9.8231 11.5175 11.5175 12.2102 12.2102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2430 0.4984 ( 2663 PWs) bands (ev): -6.9092 -6.9092 -6.5500 -6.5500 1.3456 1.3456 1.9521 1.9521 2.6632 2.6632 3.3792 3.3792 3.5684 3.5684 4.0668 4.0668 4.9877 4.9877 5.2291 5.2291 5.4118 5.4118 5.9058 5.9058 6.2080 6.2080 9.9554 9.9554 11.7118 11.7118 12.3358 12.3358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4807 0.4807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2430 0.7588 ( 2660 PWs) bands (ev): -7.1227 -7.1227 -6.7216 -6.7216 1.4916 1.4916 2.3706 2.3706 2.8644 2.8644 3.6060 3.6060 3.8997 3.8997 4.4186 4.4186 4.8868 4.8868 5.2869 5.2869 5.5430 5.5430 5.7590 5.7590 6.4297 6.4297 10.0538 10.0538 11.6744 11.6744 12.2161 12.2161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2430 1.0191 ( 2667 PWs) bands (ev): -7.1836 -7.1836 -6.8158 -6.8158 1.6327 1.6327 2.4056 2.4056 3.2504 3.2504 3.5400 3.5400 3.9276 3.9276 4.3475 4.3475 4.9881 4.9881 5.2625 5.2625 5.4991 5.4991 6.0553 6.0553 6.3486 6.3486 10.5446 10.5446 12.0267 12.0267 12.4587 12.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2430-0.8035 ( 2669 PWs) bands (ev): -7.0669 -7.0669 -6.7853 -6.7853 1.6484 1.6484 2.0029 2.0029 3.2683 3.2683 3.5298 3.5298 3.8813 3.8813 4.2930 4.2930 4.9024 4.9024 5.2622 5.2622 5.3965 5.3965 6.0104 6.0104 6.5701 6.5701 9.8115 9.8115 11.6133 11.6133 12.1618 12.1618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2430-0.5431 ( 2662 PWs) bands (ev): -6.8186 -6.8186 -6.6491 -6.6491 1.3151 1.3151 1.7070 1.7070 3.1629 3.1629 3.3382 3.3382 3.5666 3.5666 4.0563 4.0563 4.9946 4.9946 5.1985 5.1985 5.3520 5.3520 6.0320 6.0320 6.2744 6.2744 9.5044 9.5044 11.3358 11.3358 12.0936 12.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2430-0.2827 ( 2652 PWs) bands (ev): -6.5559 -6.5559 -6.4911 -6.4911 1.0559 1.0559 1.4906 1.4906 2.7369 2.7369 2.8871 2.8871 3.4892 3.4892 3.8048 3.8048 5.1013 5.1013 5.1457 5.1457 5.2963 5.2963 6.0236 6.0236 6.1052 6.1052 9.4072 9.4072 10.6187 10.6187 12.6330 12.6330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2430-0.0224 ( 2645 PWs) bands (ev): -6.4846 -6.4846 -6.3761 -6.3761 0.9842 0.9842 1.5751 1.5751 2.2894 2.2894 2.7262 2.7262 3.4343 3.4343 3.5916 3.5916 5.0588 5.0588 5.1821 5.1821 5.3111 5.3111 5.9336 5.9336 6.2138 6.2138 9.4016 9.4016 11.0370 11.0370 12.3831 12.3831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3760 0.3760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4746 0.1190 ( 2658 PWs) bands (ev): -6.6452 -6.6452 -6.3876 -6.3876 0.7539 0.7539 1.3773 1.3773 2.9652 2.9652 3.2584 3.2584 3.5064 3.5064 3.7690 3.7690 4.9735 4.9735 5.1441 5.1441 5.2760 5.2760 6.1608 6.1608 6.5528 6.5528 8.8233 8.8233 11.0448 11.0448 11.7834 11.7834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9673 0.9673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4746 0.3794 ( 2664 PWs) bands (ev): -6.8982 -6.8982 -6.5605 -6.5605 1.3477 1.3477 1.6686 1.6686 3.0145 3.0145 3.3593 3.3593 3.5809 3.5809 4.0597 4.0597 5.0002 5.0002 5.2005 5.2005 5.3279 5.3279 6.1209 6.1209 6.3491 6.3491 9.5997 9.5997 11.2958 11.2958 12.1871 12.1871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4746 0.6398 ( 2667 PWs) bands (ev): -7.1836 -7.1836 -6.8158 -6.8158 1.6327 1.6327 2.4056 2.4056 3.2504 3.2504 3.5400 3.5400 3.9276 3.9276 4.3475 4.3475 4.9881 4.9881 5.2625 5.2625 5.4991 5.4991 6.0553 6.0553 6.3486 6.3486 10.5446 10.5446 12.0267 12.0267 12.4587 12.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4746 0.9001 ( 2665 PWs) bands (ev): -7.3458 -7.3458 -7.0031 -7.0031 1.7373 1.7373 2.7682 2.7682 3.5038 3.5038 3.7388 3.7388 4.2089 4.2089 4.6569 4.6569 4.9629 4.9629 5.2518 5.2518 5.5583 5.5583 6.1853 6.1853 6.6567 6.6567 11.0075 11.0075 11.6011 11.6011 12.7466 12.7467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8304 0.8304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4746-0.9225 ( 2658 PWs) bands (ev): -7.3185 -7.3185 -7.0346 -7.0346 1.8531 1.8531 2.6490 2.6490 3.5199 3.5199 3.7454 3.7454 4.1652 4.1652 4.6504 4.6504 4.9644 4.9644 5.2573 5.2573 5.5292 5.5292 6.2249 6.2249 6.6709 6.6709 11.0188 11.0188 11.6243 11.6243 12.5962 12.5962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2113 0.2113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4746-0.6621 ( 2672 PWs) bands (ev): -7.1131 -7.1131 -6.8961 -6.8961 1.8308 1.8308 2.2296 2.2296 3.4044 3.4044 3.4946 3.4946 3.8444 3.8444 4.2862 4.2862 4.9892 4.9892 5.2535 5.2535 5.5028 5.5028 6.0259 6.0259 6.3809 6.3809 10.5319 10.5319 12.1133 12.1133 12.5168 12.5168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4746-0.4017 ( 2662 PWs) bands (ev): -6.8186 -6.8186 -6.6491 -6.6491 1.3151 1.3151 1.7070 1.7070 3.1629 3.1629 3.3382 3.3382 3.5666 3.5666 4.0563 4.0563 4.9946 4.9946 5.1985 5.1985 5.3520 5.3520 6.0320 6.0320 6.2744 6.2744 9.5044 9.5044 11.3358 11.3358 12.0936 12.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4746-0.1414 ( 2658 PWs) bands (ev): -6.6086 -6.6086 -6.4276 -6.4276 0.7263 0.7263 1.3925 1.3925 3.0266 3.0266 3.2118 3.2118 3.5696 3.5696 3.7909 3.7909 4.9674 4.9674 5.1433 5.1433 5.2787 5.2787 6.1662 6.1662 6.4461 6.4461 8.7603 8.7603 11.0333 11.0333 11.7491 11.7491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9523 0.9523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1465 0.9521 ( 2664 PWs) bands (ev): -6.6367 -6.6367 -6.3884 -6.3884 0.5207 0.5207 1.2383 1.2383 3.3129 3.3129 3.3596 3.3596 3.7069 3.7069 3.9324 3.9324 4.7850 4.7850 5.1304 5.1304 5.2616 5.2616 6.3986 6.3986 6.7695 6.7695 8.2435 8.2435 10.4323 10.4323 11.2590 11.2590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1465 1.2124 ( 2662 PWs) bands (ev): -6.7742 -6.7742 -6.5110 -6.5110 0.9102 0.9102 1.4478 1.4478 3.2210 3.2210 3.4615 3.4615 3.7167 3.7167 4.0306 4.0306 4.8266 4.8266 5.1653 5.1653 5.3023 5.3023 6.2835 6.2835 6.6339 6.6339 8.6725 8.6725 10.7967 10.7967 11.4934 11.4934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1465 1.4728 ( 2669 PWs) bands (ev): -7.0669 -7.0669 -6.7853 -6.7853 1.6484 1.6484 2.0029 2.0029 3.2683 3.2683 3.5298 3.5298 3.8813 3.8813 4.2930 4.2930 4.9024 4.9024 5.2622 5.2622 5.3965 5.3965 6.0104 6.0104 6.5701 6.5701 9.8115 9.8115 11.6133 11.6133 12.1618 12.1618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1465 1.7332 ( 2658 PWs) bands (ev): -7.3185 -7.3185 -7.0346 -7.0346 1.8531 1.8531 2.6490 2.6490 3.5199 3.5199 3.7454 3.7454 4.1652 4.1652 4.6504 4.6504 4.9644 4.9644 5.2573 5.2573 5.5292 5.5292 6.2249 6.2249 6.6709 6.6709 11.0188 11.0188 11.6243 11.6243 12.5962 12.5962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2113 0.2113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1465-0.0894 ( 2630 PWs) bands (ev): -7.4133 -7.4133 -7.1319 -7.1319 1.8687 1.8687 2.8639 2.8639 3.4659 3.4659 3.7374 3.7374 4.8122 4.8122 4.9069 4.9069 4.9371 4.9371 5.1367 5.1367 5.5179 5.5179 6.4693 6.4693 6.9225 6.9225 10.8593 10.8593 11.0409 11.0409 12.8082 12.8085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2069 ev ! total energy = -167.33165080 Ry Harris-Foulkes estimate = -167.33165080 Ry estimated scf accuracy < 5.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -53.60872011 Ry hartree contribution = 46.49731336 Ry xc contribution = -73.26766898 Ry ewald contribution = -86.95233176 Ry smearing contrib. (-TS) = -0.00024332 Ry convergence has been achieved in 11 iterations Writing output data file NiI2.save init_run : 6.47s CPU 6.68s WALL ( 1 calls) electrons : 247.61s CPU 252.33s WALL ( 1 calls) Called by init_run: wfcinit : 6.24s CPU 6.37s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 207.42s CPU 210.69s WALL ( 11 calls) sum_band : 39.42s CPU 39.76s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 0.64s CPU 0.65s WALL ( 12 calls) mix_rho : 0.04s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.34s WALL ( 5980 calls) cegterg : 200.91s CPU 203.19s WALL ( 2860 calls) Called by sum_band: sum_band:bec : 8.74s CPU 8.60s WALL ( 2860 calls) addusdens : 0.35s CPU 0.35s WALL ( 11 calls) Called by *egterg: h_psi : 160.33s CPU 162.18s WALL ( 11594 calls) s_psi : 3.88s CPU 4.00s WALL ( 11594 calls) g_psi : 0.17s CPU 0.15s WALL ( 8474 calls) cdiaghg : 33.78s CPU 34.32s WALL ( 11334 calls) cegterg:over : 2.87s CPU 2.78s WALL ( 8474 calls) cegterg:upda : 2.13s CPU 2.04s WALL ( 8474 calls) cegterg:last : 0.90s CPU 0.94s WALL ( 2912 calls) cdiaghg:chol : 1.84s CPU 1.91s WALL ( 11334 calls) cdiaghg:inve : 0.66s CPU 0.69s WALL ( 11334 calls) cdiaghg:para : 2.06s CPU 2.12s WALL ( 22668 calls) Called by h_psi: h_psi:vloc : 151.01s CPU 152.59s WALL ( 11594 calls) h_psi:vnl : 9.21s CPU 9.45s WALL ( 11594 calls) add_vuspsi : 4.99s CPU 5.05s WALL ( 11594 calls) General routines calbec : 5.50s CPU 5.73s WALL ( 14454 calls) fft : 0.12s CPU 0.13s WALL ( 356 calls) ffts : 0.03s CPU 0.03s WALL ( 92 calls) fftw : 168.23s CPU 170.24s WALL ( 1205540 calls) interpolate : 0.06s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 45.93s CPU 46.15s WALL ( 1205988 calls) PWSCF : 4m21.64s CPU 4m39.14s WALL This run was terminated on: 11:22:40 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=