Program PWSCF v.5.1.1 starts on 27Jul2015 at 13:29:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 13 4 418 180 36 Max 24 14 5 422 192 40 Sum 745 433 151 13413 5901 1231 bravais-lattice index = 14 lattice parameter (alat) = 5.7939 a.u. unit-cell volume = 135.4638 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.793900 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.509943 celldm(5)= 0.509943 celldm(6)= 0.509943 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.509943 0.860208 0.000000 ) a(3) = ( 0.509943 0.290512 0.809667 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.592813 -0.417113 ) b(2) = ( 0.000000 1.162509 -0.417113 ) b(3) = ( 0.000000 0.000000 1.235075 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 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: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 504 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 2) = ( 0.0000000 0.0000000 0.1235075), wk = 0.0020000 k( 3) = ( 0.0000000 0.0000000 0.2470150), wk = 0.0020000 k( 4) = ( 0.0000000 0.0000000 0.3705225), wk = 0.0020000 k( 5) = ( 0.0000000 0.0000000 0.4940300), wk = 0.0020000 k( 6) = ( 0.0000000 0.0000000 -0.6175375), wk = 0.0010000 k( 7) = ( 0.0000000 0.1162509 -0.0417113), wk = 0.0020000 k( 8) = ( 0.0000000 0.1162509 0.0817962), wk = 0.0020000 k( 9) = ( 0.0000000 0.1162509 0.2053037), wk = 0.0020000 k( 10) = ( 0.0000000 0.1162509 0.3288112), wk = 0.0020000 k( 11) = ( 0.0000000 0.1162509 0.4523187), wk = 0.0020000 k( 12) = ( 0.0000000 0.1162509 -0.6592489), wk = 0.0020000 k( 13) = ( 0.0000000 0.1162509 -0.5357414), wk = 0.0020000 k( 14) = ( 0.0000000 0.1162509 -0.4122339), wk = 0.0020000 k( 15) = ( 0.0000000 0.1162509 -0.2887264), wk = 0.0020000 k( 16) = ( 0.0000000 0.1162509 -0.1652189), wk = 0.0020000 k( 17) = ( 0.0000000 0.2325018 -0.0834227), wk = 0.0020000 k( 18) = ( 0.0000000 0.2325018 0.0400848), wk = 0.0020000 k( 19) = ( 0.0000000 0.2325018 0.1635923), wk = 0.0020000 k( 20) = ( 0.0000000 0.2325018 0.2870998), wk = 0.0020000 k( 21) = ( 0.0000000 0.2325018 0.4106074), wk = 0.0020000 k( 22) = ( 0.0000000 0.2325018 -0.7009602), wk = 0.0020000 k( 23) = ( 0.0000000 0.2325018 -0.5774527), wk = 0.0020000 k( 24) = ( 0.0000000 0.2325018 -0.4539452), wk = 0.0020000 k( 25) = ( 0.0000000 0.2325018 -0.3304377), wk = 0.0020000 k( 26) = ( 0.0000000 0.2325018 -0.2069302), wk = 0.0020000 k( 27) = ( 0.0000000 0.3487527 -0.1251340), wk = 0.0020000 k( 28) = ( 0.0000000 0.3487527 -0.0016265), wk = 0.0020000 k( 29) = ( 0.0000000 0.3487527 0.1218810), wk = 0.0020000 k( 30) = ( 0.0000000 0.3487527 0.2453885), wk = 0.0020000 k( 31) = ( 0.0000000 0.3487527 0.3688960), wk = 0.0020000 k( 32) = ( 0.0000000 0.3487527 -0.7426716), wk = 0.0020000 k( 33) = ( 0.0000000 0.3487527 -0.6191641), wk = 0.0020000 k( 34) = ( 0.0000000 0.3487527 -0.4956566), wk = 0.0020000 k( 35) = ( 0.0000000 0.3487527 -0.3721490), wk = 0.0020000 k( 36) = ( 0.0000000 0.3487527 -0.2486415), wk = 0.0020000 k( 37) = ( 0.0000000 0.4650035 -0.1668454), wk = 0.0020000 k( 38) = ( 0.0000000 0.4650035 -0.0433379), wk = 0.0020000 k( 39) = ( 0.0000000 0.4650035 0.0801696), wk = 0.0020000 k( 40) = ( 0.0000000 0.4650035 0.2036772), wk = 0.0020000 k( 41) = ( 0.0000000 0.4650035 0.3271847), wk = 0.0020000 k( 42) = ( 0.0000000 0.4650035 -0.7843829), wk = 0.0020000 k( 43) = ( 0.0000000 0.4650035 -0.6608754), wk = 0.0020000 k( 44) = ( 0.0000000 0.4650035 -0.5373679), wk = 0.0020000 k( 45) = ( 0.0000000 0.4650035 -0.4138604), wk = 0.0020000 k( 46) = ( 0.0000000 0.4650035 -0.2903529), wk = 0.0020000 k( 47) = ( 0.0000000 -0.5812544 0.2085567), wk = 0.0010000 k( 48) = ( 0.0000000 -0.5812544 0.3320642), wk = 0.0020000 k( 49) = ( 0.0000000 -0.5812544 0.4555717), wk = 0.0020000 k( 50) = ( 0.0000000 -0.5812544 0.5790792), wk = 0.0020000 k( 51) = ( 0.0000000 -0.5812544 0.7025867), wk = 0.0020000 k( 52) = ( 0.0000000 -0.5812544 -0.4089808), wk = 0.0010000 k( 53) = ( 0.1000000 -0.0592813 -0.0417113), wk = 0.0020000 k( 54) = ( 0.1000000 -0.0592813 0.0817962), wk = 0.0020000 k( 55) = ( 0.1000000 -0.0592813 0.2053037), wk = 0.0020000 k( 56) = ( 0.1000000 -0.0592813 0.3288112), wk = 0.0020000 k( 57) = ( 0.1000000 -0.0592813 0.4523187), wk = 0.0020000 k( 58) = ( 0.1000000 -0.0592813 -0.6592489), wk = 0.0020000 k( 59) = ( 0.1000000 -0.0592813 -0.5357414), wk = 0.0020000 k( 60) = ( 0.1000000 -0.0592813 -0.4122339), wk = 0.0020000 k( 61) = ( 0.1000000 -0.0592813 -0.2887264), wk = 0.0020000 k( 62) = ( 0.1000000 -0.0592813 -0.1652189), wk = 0.0020000 k( 63) = ( 0.1000000 0.0569696 -0.0834227), wk = 0.0020000 k( 64) = ( 0.1000000 0.0569696 0.0400848), wk = 0.0020000 k( 65) = ( 0.1000000 0.0569696 0.1635923), wk = 0.0020000 k( 66) = ( 0.1000000 0.0569696 0.2870998), wk = 0.0020000 k( 67) = ( 0.1000000 0.0569696 0.4106074), wk = 0.0020000 k( 68) = ( 0.1000000 0.0569696 -0.7009602), wk = 0.0020000 k( 69) = ( 0.1000000 0.0569696 -0.5774527), wk = 0.0020000 k( 70) = ( 0.1000000 0.0569696 -0.4539452), wk = 0.0020000 k( 71) = ( 0.1000000 0.0569696 -0.3304377), wk = 0.0020000 k( 72) = ( 0.1000000 0.0569696 -0.2069302), wk = 0.0020000 k( 73) = ( 0.1000000 0.1732205 -0.1251340), wk = 0.0020000 k( 74) = ( 0.1000000 0.1732205 -0.0016265), wk = 0.0020000 k( 75) = ( 0.1000000 0.1732205 0.1218810), wk = 0.0020000 k( 76) = ( 0.1000000 0.1732205 0.2453885), wk = 0.0020000 k( 77) = ( 0.1000000 0.1732205 0.3688960), wk = 0.0020000 k( 78) = ( 0.1000000 0.1732205 -0.7426716), wk = 0.0020000 k( 79) = ( 0.1000000 0.1732205 -0.6191641), wk = 0.0020000 k( 80) = ( 0.1000000 0.1732205 -0.4956566), wk = 0.0020000 k( 81) = ( 0.1000000 0.1732205 -0.3721490), wk = 0.0020000 k( 82) = ( 0.1000000 0.1732205 -0.2486415), wk = 0.0020000 k( 83) = ( 0.1000000 0.2894714 -0.1668454), wk = 0.0020000 k( 84) = ( 0.1000000 0.2894714 -0.0433379), wk = 0.0020000 k( 85) = ( 0.1000000 0.2894714 0.0801696), wk = 0.0020000 k( 86) = ( 0.1000000 0.2894714 0.2036772), wk = 0.0020000 k( 87) = ( 0.1000000 0.2894714 0.3271847), wk = 0.0020000 k( 88) = ( 0.1000000 0.2894714 -0.7843829), wk = 0.0020000 k( 89) = ( 0.1000000 0.2894714 -0.6608754), wk = 0.0020000 k( 90) = ( 0.1000000 0.2894714 -0.5373679), wk = 0.0020000 k( 91) = ( 0.1000000 0.2894714 -0.4138604), wk = 0.0020000 k( 92) = ( 0.1000000 0.2894714 -0.2903529), wk = 0.0020000 k( 93) = ( 0.1000000 0.4057223 -0.2085567), wk = 0.0020000 k( 94) = ( 0.1000000 0.4057223 -0.0850492), wk = 0.0020000 k( 95) = ( 0.1000000 0.4057223 0.0384583), wk = 0.0020000 k( 96) = ( 0.1000000 0.4057223 0.1619658), wk = 0.0020000 k( 97) = ( 0.1000000 0.4057223 0.2854733), wk = 0.0020000 k( 98) = ( 0.1000000 0.4057223 -0.8260943), wk = 0.0020000 k( 99) = ( 0.1000000 0.4057223 -0.7025867), wk = 0.0020000 k( 100) = ( 0.1000000 0.4057223 -0.5790792), wk = 0.0020000 k( 101) = ( 0.1000000 0.4057223 -0.4555717), wk = 0.0020000 k( 102) = ( 0.1000000 0.4057223 -0.3320642), wk = 0.0020000 k( 103) = ( 0.1000000 -0.6405357 0.1668454), wk = 0.0020000 k( 104) = ( 0.1000000 -0.6405357 0.2903529), wk = 0.0020000 k( 105) = ( 0.1000000 -0.6405357 0.4138604), wk = 0.0020000 k( 106) = ( 0.1000000 -0.6405357 0.5373679), wk = 0.0020000 k( 107) = ( 0.1000000 -0.6405357 0.6608754), wk = 0.0020000 k( 108) = ( 0.1000000 -0.6405357 -0.4506922), wk = 0.0020000 k( 109) = ( 0.1000000 -0.6405357 -0.3271847), wk = 0.0020000 k( 110) = ( 0.1000000 -0.6405357 -0.2036772), wk = 0.0020000 k( 111) = ( 0.1000000 -0.6405357 -0.0801696), wk = 0.0020000 k( 112) = ( 0.1000000 -0.6405357 0.0433379), wk = 0.0020000 k( 113) = ( 0.1000000 -0.5242848 0.1251340), wk = 0.0020000 k( 114) = ( 0.1000000 -0.5242848 0.2486415), wk = 0.0020000 k( 115) = ( 0.1000000 -0.5242848 0.3721490), wk = 0.0020000 k( 116) = ( 0.1000000 -0.5242848 0.4956566), wk = 0.0020000 k( 117) = ( 0.1000000 -0.5242848 0.6191641), wk = 0.0020000 k( 118) = ( 0.1000000 -0.5242848 -0.4924035), wk = 0.0020000 k( 119) = ( 0.1000000 -0.5242848 -0.3688960), wk = 0.0020000 k( 120) = ( 0.1000000 -0.5242848 -0.2453885), wk = 0.0020000 k( 121) = ( 0.1000000 -0.5242848 -0.1218810), wk = 0.0020000 k( 122) = ( 0.1000000 -0.5242848 0.0016265), wk = 0.0020000 k( 123) = ( 0.1000000 -0.4080339 0.0834227), wk = 0.0020000 k( 124) = ( 0.1000000 -0.4080339 0.2069302), wk = 0.0020000 k( 125) = ( 0.1000000 -0.4080339 0.3304377), wk = 0.0020000 k( 126) = ( 0.1000000 -0.4080339 0.4539452), wk = 0.0020000 k( 127) = ( 0.1000000 -0.4080339 0.5774527), wk = 0.0020000 k( 128) = ( 0.1000000 -0.4080339 -0.5341149), wk = 0.0020000 k( 129) = ( 0.1000000 -0.4080339 -0.4106074), wk = 0.0020000 k( 130) = ( 0.1000000 -0.4080339 -0.2870998), wk = 0.0020000 k( 131) = ( 0.1000000 -0.4080339 -0.1635923), wk = 0.0020000 k( 132) = ( 0.1000000 -0.4080339 -0.0400848), wk = 0.0020000 k( 133) = ( 0.1000000 -0.2917830 0.0417113), wk = 0.0020000 k( 134) = ( 0.1000000 -0.2917830 0.1652189), wk = 0.0020000 k( 135) = ( 0.1000000 -0.2917830 0.2887264), wk = 0.0020000 k( 136) = ( 0.1000000 -0.2917830 0.4122339), wk = 0.0020000 k( 137) = ( 0.1000000 -0.2917830 0.5357414), wk = 0.0020000 k( 138) = ( 0.1000000 -0.2917830 -0.5758262), wk = 0.0020000 k( 139) = ( 0.1000000 -0.2917830 -0.4523187), wk = 0.0020000 k( 140) = ( 0.1000000 -0.2917830 -0.3288112), wk = 0.0020000 k( 141) = ( 0.1000000 -0.2917830 -0.2053037), wk = 0.0020000 k( 142) = ( 0.1000000 -0.2917830 -0.0817962), wk = 0.0020000 k( 143) = ( 0.1000000 -0.1755322 -0.0000000), wk = 0.0020000 k( 144) = ( 0.1000000 -0.1755322 0.1235075), wk = 0.0020000 k( 145) = ( 0.1000000 -0.1755322 0.2470150), wk = 0.0020000 k( 146) = ( 0.1000000 -0.1755322 0.3705225), wk = 0.0020000 k( 147) = ( 0.1000000 -0.1755322 0.4940300), wk = 0.0020000 k( 148) = ( 0.1000000 -0.1755322 -0.6175375), wk = 0.0020000 k( 149) = ( 0.1000000 -0.1755322 -0.4940300), wk = 0.0020000 k( 150) = ( 0.1000000 -0.1755322 -0.3705225), wk = 0.0020000 k( 151) = ( 0.1000000 -0.1755322 -0.2470150), wk = 0.0020000 k( 152) = ( 0.1000000 -0.1755322 -0.1235075), wk = 0.0020000 k( 153) = ( 0.2000000 -0.1185625 -0.0834227), wk = 0.0020000 k( 154) = ( 0.2000000 -0.1185625 0.0400848), wk = 0.0020000 k( 155) = ( 0.2000000 -0.1185625 0.1635923), wk = 0.0020000 k( 156) = ( 0.2000000 -0.1185625 0.2870998), wk = 0.0020000 k( 157) = ( 0.2000000 -0.1185625 0.4106074), wk = 0.0020000 k( 158) = ( 0.2000000 -0.1185625 -0.7009602), wk = 0.0020000 k( 159) = ( 0.2000000 -0.1185625 -0.5774527), wk = 0.0020000 k( 160) = ( 0.2000000 -0.1185625 -0.4539452), wk = 0.0020000 k( 161) = ( 0.2000000 -0.1185625 -0.3304377), wk = 0.0020000 k( 162) = ( 0.2000000 -0.1185625 -0.2069302), wk = 0.0020000 k( 163) = ( 0.2000000 -0.0023116 -0.1251340), wk = 0.0020000 k( 164) = ( 0.2000000 -0.0023116 -0.0016265), wk = 0.0020000 k( 165) = ( 0.2000000 -0.0023116 0.1218810), wk = 0.0020000 k( 166) = ( 0.2000000 -0.0023116 0.2453885), wk = 0.0020000 k( 167) = ( 0.2000000 -0.0023116 0.3688960), wk = 0.0020000 k( 168) = ( 0.2000000 -0.0023116 -0.7426716), wk = 0.0020000 k( 169) = ( 0.2000000 -0.0023116 -0.6191641), wk = 0.0020000 k( 170) = ( 0.2000000 -0.0023116 -0.4956566), wk = 0.0020000 k( 171) = ( 0.2000000 -0.0023116 -0.3721490), wk = 0.0020000 k( 172) = ( 0.2000000 -0.0023116 -0.2486415), wk = 0.0020000 k( 173) = ( 0.2000000 0.1139392 -0.1668454), wk = 0.0020000 k( 174) = ( 0.2000000 0.1139392 -0.0433379), wk = 0.0020000 k( 175) = ( 0.2000000 0.1139392 0.0801696), wk = 0.0020000 k( 176) = ( 0.2000000 0.1139392 0.2036772), wk = 0.0020000 k( 177) = ( 0.2000000 0.1139392 0.3271847), wk = 0.0020000 k( 178) = ( 0.2000000 0.1139392 -0.7843829), wk = 0.0020000 k( 179) = ( 0.2000000 0.1139392 -0.6608754), wk = 0.0020000 k( 180) = ( 0.2000000 0.1139392 -0.5373679), wk = 0.0020000 k( 181) = ( 0.2000000 0.1139392 -0.4138604), wk = 0.0020000 k( 182) = ( 0.2000000 0.1139392 -0.2903529), wk = 0.0020000 k( 183) = ( 0.2000000 0.2301901 -0.2085567), wk = 0.0020000 k( 184) = ( 0.2000000 0.2301901 -0.0850492), wk = 0.0020000 k( 185) = ( 0.2000000 0.2301901 0.0384583), wk = 0.0020000 k( 186) = ( 0.2000000 0.2301901 0.1619658), wk = 0.0020000 k( 187) = ( 0.2000000 0.2301901 0.2854733), wk = 0.0020000 k( 188) = ( 0.2000000 0.2301901 -0.8260943), wk = 0.0020000 k( 189) = ( 0.2000000 0.2301901 -0.7025867), wk = 0.0020000 k( 190) = ( 0.2000000 0.2301901 -0.5790792), wk = 0.0020000 k( 191) = ( 0.2000000 0.2301901 -0.4555717), wk = 0.0020000 k( 192) = ( 0.2000000 0.2301901 -0.3320642), wk = 0.0020000 k( 193) = ( 0.2000000 0.3464410 -0.2502681), wk = 0.0020000 k( 194) = ( 0.2000000 0.3464410 -0.1267605), wk = 0.0020000 k( 195) = ( 0.2000000 0.3464410 -0.0032530), wk = 0.0020000 k( 196) = ( 0.2000000 0.3464410 0.1202545), wk = 0.0020000 k( 197) = ( 0.2000000 0.3464410 0.2437620), wk = 0.0020000 k( 198) = ( 0.2000000 0.3464410 -0.8678056), wk = 0.0020000 k( 199) = ( 0.2000000 0.3464410 -0.7442981), wk = 0.0020000 k( 200) = ( 0.2000000 0.3464410 -0.6207906), wk = 0.0020000 k( 201) = ( 0.2000000 0.3464410 -0.4972831), wk = 0.0020000 k( 202) = ( 0.2000000 0.3464410 -0.3737756), wk = 0.0020000 k( 203) = ( 0.2000000 -0.6998170 0.1251340), wk = 0.0020000 k( 204) = ( 0.2000000 -0.6998170 0.2486415), wk = 0.0020000 k( 205) = ( 0.2000000 -0.6998170 0.3721490), wk = 0.0020000 k( 206) = ( 0.2000000 -0.6998170 0.4956566), wk = 0.0020000 k( 207) = ( 0.2000000 -0.6998170 0.6191641), wk = 0.0020000 k( 208) = ( 0.2000000 -0.6998170 -0.4924035), wk = 0.0020000 k( 209) = ( 0.2000000 -0.6998170 -0.3688960), wk = 0.0020000 k( 210) = ( 0.2000000 -0.6998170 -0.2453885), wk = 0.0020000 k( 211) = ( 0.2000000 -0.6998170 -0.1218810), wk = 0.0020000 k( 212) = ( 0.2000000 -0.6998170 0.0016265), wk = 0.0020000 k( 213) = ( 0.2000000 -0.5835661 0.0834227), wk = 0.0020000 k( 214) = ( 0.2000000 -0.5835661 0.2069302), wk = 0.0020000 k( 215) = ( 0.2000000 -0.5835661 0.3304377), wk = 0.0020000 k( 216) = ( 0.2000000 -0.5835661 0.4539452), wk = 0.0020000 k( 217) = ( 0.2000000 -0.5835661 0.5774527), wk = 0.0020000 k( 218) = ( 0.2000000 -0.5835661 -0.5341149), wk = 0.0020000 k( 219) = ( 0.2000000 -0.5835661 -0.4106074), wk = 0.0020000 k( 220) = ( 0.2000000 -0.5835661 -0.2870998), wk = 0.0020000 k( 221) = ( 0.2000000 -0.5835661 -0.1635923), wk = 0.0020000 k( 222) = ( 0.2000000 -0.5835661 -0.0400848), wk = 0.0020000 k( 223) = ( 0.2000000 -0.4673152 0.0417113), wk = 0.0020000 k( 224) = ( 0.2000000 -0.4673152 0.1652189), wk = 0.0020000 k( 225) = ( 0.2000000 -0.4673152 0.2887264), wk = 0.0020000 k( 226) = ( 0.2000000 -0.4673152 0.4122339), wk = 0.0020000 k( 227) = ( 0.2000000 -0.4673152 0.5357414), wk = 0.0020000 k( 228) = ( 0.2000000 -0.4673152 -0.5758262), wk = 0.0020000 k( 229) = ( 0.2000000 -0.4673152 -0.4523187), wk = 0.0020000 k( 230) = ( 0.2000000 -0.4673152 -0.3288112), wk = 0.0020000 k( 231) = ( 0.2000000 -0.4673152 -0.2053037), wk = 0.0020000 k( 232) = ( 0.2000000 -0.4673152 -0.0817962), wk = 0.0020000 k( 233) = ( 0.2000000 -0.3510643 -0.0000000), wk = 0.0020000 k( 234) = ( 0.2000000 -0.3510643 0.1235075), wk = 0.0020000 k( 235) = ( 0.2000000 -0.3510643 0.2470150), wk = 0.0020000 k( 236) = ( 0.2000000 -0.3510643 0.3705225), wk = 0.0020000 k( 237) = ( 0.2000000 -0.3510643 0.4940300), wk = 0.0020000 k( 238) = ( 0.2000000 -0.3510643 -0.6175375), wk = 0.0020000 k( 239) = ( 0.2000000 -0.3510643 -0.4940300), wk = 0.0020000 k( 240) = ( 0.2000000 -0.3510643 -0.3705225), wk = 0.0020000 k( 241) = ( 0.2000000 -0.3510643 -0.2470150), wk = 0.0020000 k( 242) = ( 0.2000000 -0.3510643 -0.1235075), wk = 0.0020000 k( 243) = ( 0.2000000 -0.2348134 -0.0417113), wk = 0.0020000 k( 244) = ( 0.2000000 -0.2348134 0.0817962), wk = 0.0020000 k( 245) = ( 0.2000000 -0.2348134 0.2053037), wk = 0.0020000 k( 246) = ( 0.2000000 -0.2348134 0.3288112), wk = 0.0020000 k( 247) = ( 0.2000000 -0.2348134 0.4523187), wk = 0.0020000 k( 248) = ( 0.2000000 -0.2348134 -0.6592489), wk = 0.0020000 k( 249) = ( 0.2000000 -0.2348134 -0.5357414), wk = 0.0020000 k( 250) = ( 0.2000000 -0.2348134 -0.4122339), wk = 0.0020000 k( 251) = ( 0.2000000 -0.2348134 -0.2887264), wk = 0.0020000 k( 252) = ( 0.2000000 -0.2348134 -0.1652189), wk = 0.0020000 k( 253) = ( 0.3000000 -0.1778438 -0.1251340), wk = 0.0020000 k( 254) = ( 0.3000000 -0.1778438 -0.0016265), wk = 0.0020000 k( 255) = ( 0.3000000 -0.1778438 0.1218810), wk = 0.0020000 k( 256) = ( 0.3000000 -0.1778438 0.2453885), wk = 0.0020000 k( 257) = ( 0.3000000 -0.1778438 0.3688960), wk = 0.0020000 k( 258) = ( 0.3000000 -0.1778438 -0.7426716), wk = 0.0020000 k( 259) = ( 0.3000000 -0.1778438 -0.6191641), wk = 0.0020000 k( 260) = ( 0.3000000 -0.1778438 -0.4956566), wk = 0.0020000 k( 261) = ( 0.3000000 -0.1778438 -0.3721490), wk = 0.0020000 k( 262) = ( 0.3000000 -0.1778438 -0.2486415), wk = 0.0020000 k( 263) = ( 0.3000000 -0.0615929 -0.1668454), wk = 0.0020000 k( 264) = ( 0.3000000 -0.0615929 -0.0433379), wk = 0.0020000 k( 265) = ( 0.3000000 -0.0615929 0.0801696), wk = 0.0020000 k( 266) = ( 0.3000000 -0.0615929 0.2036772), wk = 0.0020000 k( 267) = ( 0.3000000 -0.0615929 0.3271847), wk = 0.0020000 k( 268) = ( 0.3000000 -0.0615929 -0.7843829), wk = 0.0020000 k( 269) = ( 0.3000000 -0.0615929 -0.6608754), wk = 0.0020000 k( 270) = ( 0.3000000 -0.0615929 -0.5373679), wk = 0.0020000 k( 271) = ( 0.3000000 -0.0615929 -0.4138604), wk = 0.0020000 k( 272) = ( 0.3000000 -0.0615929 -0.2903529), wk = 0.0020000 k( 273) = ( 0.3000000 0.0546580 -0.2085567), wk = 0.0020000 k( 274) = ( 0.3000000 0.0546580 -0.0850492), wk = 0.0020000 k( 275) = ( 0.3000000 0.0546580 0.0384583), wk = 0.0020000 k( 276) = ( 0.3000000 0.0546580 0.1619658), wk = 0.0020000 k( 277) = ( 0.3000000 0.0546580 0.2854733), wk = 0.0020000 k( 278) = ( 0.3000000 0.0546580 -0.8260943), wk = 0.0020000 k( 279) = ( 0.3000000 0.0546580 -0.7025867), wk = 0.0020000 k( 280) = ( 0.3000000 0.0546580 -0.5790792), wk = 0.0020000 k( 281) = ( 0.3000000 0.0546580 -0.4555717), wk = 0.0020000 k( 282) = ( 0.3000000 0.0546580 -0.3320642), wk = 0.0020000 k( 283) = ( 0.3000000 0.1709089 -0.2502681), wk = 0.0020000 k( 284) = ( 0.3000000 0.1709089 -0.1267605), wk = 0.0020000 k( 285) = ( 0.3000000 0.1709089 -0.0032530), wk = 0.0020000 k( 286) = ( 0.3000000 0.1709089 0.1202545), wk = 0.0020000 k( 287) = ( 0.3000000 0.1709089 0.2437620), wk = 0.0020000 k( 288) = ( 0.3000000 0.1709089 -0.8678056), wk = 0.0020000 k( 289) = ( 0.3000000 0.1709089 -0.7442981), wk = 0.0020000 k( 290) = ( 0.3000000 0.1709089 -0.6207906), wk = 0.0020000 k( 291) = ( 0.3000000 0.1709089 -0.4972831), wk = 0.0020000 k( 292) = ( 0.3000000 0.1709089 -0.3737756), wk = 0.0020000 k( 293) = ( 0.3000000 0.2871597 -0.2919794), wk = 0.0020000 k( 294) = ( 0.3000000 0.2871597 -0.1684719), wk = 0.0020000 k( 295) = ( 0.3000000 0.2871597 -0.0449644), wk = 0.0020000 k( 296) = ( 0.3000000 0.2871597 0.0785431), wk = 0.0020000 k( 297) = ( 0.3000000 0.2871597 0.2020506), wk = 0.0020000 k( 298) = ( 0.3000000 0.2871597 -0.9095169), wk = 0.0020000 k( 299) = ( 0.3000000 0.2871597 -0.7860094), wk = 0.0020000 k( 300) = ( 0.3000000 0.2871597 -0.6625019), wk = 0.0020000 k( 301) = ( 0.3000000 0.2871597 -0.5389944), wk = 0.0020000 k( 302) = ( 0.3000000 0.2871597 -0.4154869), wk = 0.0020000 k( 303) = ( 0.3000000 -0.7590982 0.0834227), wk = 0.0020000 k( 304) = ( 0.3000000 -0.7590982 0.2069302), wk = 0.0020000 k( 305) = ( 0.3000000 -0.7590982 0.3304377), wk = 0.0020000 k( 306) = ( 0.3000000 -0.7590982 0.4539452), wk = 0.0020000 k( 307) = ( 0.3000000 -0.7590982 0.5774527), wk = 0.0020000 k( 308) = ( 0.3000000 -0.7590982 -0.5341149), wk = 0.0020000 k( 309) = ( 0.3000000 -0.7590982 -0.4106074), wk = 0.0020000 k( 310) = ( 0.3000000 -0.7590982 -0.2870998), wk = 0.0020000 k( 311) = ( 0.3000000 -0.7590982 -0.1635923), wk = 0.0020000 k( 312) = ( 0.3000000 -0.7590982 -0.0400848), wk = 0.0020000 k( 313) = ( 0.3000000 -0.6428474 0.0417113), wk = 0.0020000 k( 314) = ( 0.3000000 -0.6428474 0.1652189), wk = 0.0020000 k( 315) = ( 0.3000000 -0.6428474 0.2887264), wk = 0.0020000 k( 316) = ( 0.3000000 -0.6428474 0.4122339), wk = 0.0020000 k( 317) = ( 0.3000000 -0.6428474 0.5357414), wk = 0.0020000 k( 318) = ( 0.3000000 -0.6428474 -0.5758262), wk = 0.0020000 k( 319) = ( 0.3000000 -0.6428474 -0.4523187), wk = 0.0020000 k( 320) = ( 0.3000000 -0.6428474 -0.3288112), wk = 0.0020000 k( 321) = ( 0.3000000 -0.6428474 -0.2053037), wk = 0.0020000 k( 322) = ( 0.3000000 -0.6428474 -0.0817962), wk = 0.0020000 k( 323) = ( 0.3000000 -0.5265965 0.0000000), wk = 0.0020000 k( 324) = ( 0.3000000 -0.5265965 0.1235075), wk = 0.0020000 k( 325) = ( 0.3000000 -0.5265965 0.2470150), wk = 0.0020000 k( 326) = ( 0.3000000 -0.5265965 0.3705225), wk = 0.0020000 k( 327) = ( 0.3000000 -0.5265965 0.4940300), wk = 0.0020000 k( 328) = ( 0.3000000 -0.5265965 -0.6175375), wk = 0.0020000 k( 329) = ( 0.3000000 -0.5265965 -0.4940300), wk = 0.0020000 k( 330) = ( 0.3000000 -0.5265965 -0.3705225), wk = 0.0020000 k( 331) = ( 0.3000000 -0.5265965 -0.2470150), wk = 0.0020000 k( 332) = ( 0.3000000 -0.5265965 -0.1235075), wk = 0.0020000 k( 333) = ( 0.3000000 -0.4103456 -0.0417113), wk = 0.0020000 k( 334) = ( 0.3000000 -0.4103456 0.0817962), wk = 0.0020000 k( 335) = ( 0.3000000 -0.4103456 0.2053037), wk = 0.0020000 k( 336) = ( 0.3000000 -0.4103456 0.3288112), wk = 0.0020000 k( 337) = ( 0.3000000 -0.4103456 0.4523187), wk = 0.0020000 k( 338) = ( 0.3000000 -0.4103456 -0.6592489), wk = 0.0020000 k( 339) = ( 0.3000000 -0.4103456 -0.5357414), wk = 0.0020000 k( 340) = ( 0.3000000 -0.4103456 -0.4122339), wk = 0.0020000 k( 341) = ( 0.3000000 -0.4103456 -0.2887264), wk = 0.0020000 k( 342) = ( 0.3000000 -0.4103456 -0.1652189), wk = 0.0020000 k( 343) = ( 0.3000000 -0.2940947 -0.0834227), wk = 0.0020000 k( 344) = ( 0.3000000 -0.2940947 0.0400848), wk = 0.0020000 k( 345) = ( 0.3000000 -0.2940947 0.1635923), wk = 0.0020000 k( 346) = ( 0.3000000 -0.2940947 0.2870998), wk = 0.0020000 k( 347) = ( 0.3000000 -0.2940947 0.4106074), wk = 0.0020000 k( 348) = ( 0.3000000 -0.2940947 -0.7009602), wk = 0.0020000 k( 349) = ( 0.3000000 -0.2940947 -0.5774527), wk = 0.0020000 k( 350) = ( 0.3000000 -0.2940947 -0.4539452), wk = 0.0020000 k( 351) = ( 0.3000000 -0.2940947 -0.3304377), wk = 0.0020000 k( 352) = ( 0.3000000 -0.2940947 -0.2069302), wk = 0.0020000 k( 353) = ( 0.4000000 -0.2371251 -0.1668454), wk = 0.0020000 k( 354) = ( 0.4000000 -0.2371251 -0.0433379), wk = 0.0020000 k( 355) = ( 0.4000000 -0.2371251 0.0801696), wk = 0.0020000 k( 356) = ( 0.4000000 -0.2371251 0.2036772), wk = 0.0020000 k( 357) = ( 0.4000000 -0.2371251 0.3271847), wk = 0.0020000 k( 358) = ( 0.4000000 -0.2371251 -0.7843829), wk = 0.0020000 k( 359) = ( 0.4000000 -0.2371251 -0.6608754), wk = 0.0020000 k( 360) = ( 0.4000000 -0.2371251 -0.5373679), wk = 0.0020000 k( 361) = ( 0.4000000 -0.2371251 -0.4138604), wk = 0.0020000 k( 362) = ( 0.4000000 -0.2371251 -0.2903529), wk = 0.0020000 k( 363) = ( 0.4000000 -0.1208742 -0.2085567), wk = 0.0020000 k( 364) = ( 0.4000000 -0.1208742 -0.0850492), wk = 0.0020000 k( 365) = ( 0.4000000 -0.1208742 0.0384583), wk = 0.0020000 k( 366) = ( 0.4000000 -0.1208742 0.1619658), wk = 0.0020000 k( 367) = ( 0.4000000 -0.1208742 0.2854733), wk = 0.0020000 k( 368) = ( 0.4000000 -0.1208742 -0.8260943), wk = 0.0020000 k( 369) = ( 0.4000000 -0.1208742 -0.7025867), wk = 0.0020000 k( 370) = ( 0.4000000 -0.1208742 -0.5790792), wk = 0.0020000 k( 371) = ( 0.4000000 -0.1208742 -0.4555717), wk = 0.0020000 k( 372) = ( 0.4000000 -0.1208742 -0.3320642), wk = 0.0020000 k( 373) = ( 0.4000000 -0.0046233 -0.2502681), wk = 0.0020000 k( 374) = ( 0.4000000 -0.0046233 -0.1267605), wk = 0.0020000 k( 375) = ( 0.4000000 -0.0046233 -0.0032530), wk = 0.0020000 k( 376) = ( 0.4000000 -0.0046233 0.1202545), wk = 0.0020000 k( 377) = ( 0.4000000 -0.0046233 0.2437620), wk = 0.0020000 k( 378) = ( 0.4000000 -0.0046233 -0.8678056), wk = 0.0020000 k( 379) = ( 0.4000000 -0.0046233 -0.7442981), wk = 0.0020000 k( 380) = ( 0.4000000 -0.0046233 -0.6207906), wk = 0.0020000 k( 381) = ( 0.4000000 -0.0046233 -0.4972831), wk = 0.0020000 k( 382) = ( 0.4000000 -0.0046233 -0.3737756), wk = 0.0020000 k( 383) = ( 0.4000000 0.1116276 -0.2919794), wk = 0.0020000 k( 384) = ( 0.4000000 0.1116276 -0.1684719), wk = 0.0020000 k( 385) = ( 0.4000000 0.1116276 -0.0449644), wk = 0.0020000 k( 386) = ( 0.4000000 0.1116276 0.0785431), wk = 0.0020000 k( 387) = ( 0.4000000 0.1116276 0.2020506), wk = 0.0020000 k( 388) = ( 0.4000000 0.1116276 -0.9095169), wk = 0.0020000 k( 389) = ( 0.4000000 0.1116276 -0.7860094), wk = 0.0020000 k( 390) = ( 0.4000000 0.1116276 -0.6625019), wk = 0.0020000 k( 391) = ( 0.4000000 0.1116276 -0.5389944), wk = 0.0020000 k( 392) = ( 0.4000000 0.1116276 -0.4154869), wk = 0.0020000 k( 393) = ( 0.4000000 0.2278785 -0.3336907), wk = 0.0020000 k( 394) = ( 0.4000000 0.2278785 -0.2101832), wk = 0.0020000 k( 395) = ( 0.4000000 0.2278785 -0.0866757), wk = 0.0020000 k( 396) = ( 0.4000000 0.2278785 0.0368318), wk = 0.0020000 k( 397) = ( 0.4000000 0.2278785 0.1603393), wk = 0.0020000 k( 398) = ( 0.4000000 0.2278785 -0.9512283), wk = 0.0020000 k( 399) = ( 0.4000000 0.2278785 -0.8277208), wk = 0.0020000 k( 400) = ( 0.4000000 0.2278785 -0.7042133), wk = 0.0020000 k( 401) = ( 0.4000000 0.2278785 -0.5807058), wk = 0.0020000 k( 402) = ( 0.4000000 0.2278785 -0.4571982), wk = 0.0020000 k( 403) = ( 0.4000000 -0.8183795 0.0417113), wk = 0.0020000 k( 404) = ( 0.4000000 -0.8183795 0.1652189), wk = 0.0020000 k( 405) = ( 0.4000000 -0.8183795 0.2887264), wk = 0.0020000 k( 406) = ( 0.4000000 -0.8183795 0.4122339), wk = 0.0020000 k( 407) = ( 0.4000000 -0.8183795 0.5357414), wk = 0.0020000 k( 408) = ( 0.4000000 -0.8183795 -0.5758262), wk = 0.0020000 k( 409) = ( 0.4000000 -0.8183795 -0.4523187), wk = 0.0020000 k( 410) = ( 0.4000000 -0.8183795 -0.3288112), wk = 0.0020000 k( 411) = ( 0.4000000 -0.8183795 -0.2053037), wk = 0.0020000 k( 412) = ( 0.4000000 -0.8183795 -0.0817962), wk = 0.0020000 k( 413) = ( 0.4000000 -0.7021286 -0.0000000), wk = 0.0020000 k( 414) = ( 0.4000000 -0.7021286 0.1235075), wk = 0.0020000 k( 415) = ( 0.4000000 -0.7021286 0.2470150), wk = 0.0020000 k( 416) = ( 0.4000000 -0.7021286 0.3705225), wk = 0.0020000 k( 417) = ( 0.4000000 -0.7021286 0.4940300), wk = 0.0020000 k( 418) = ( 0.4000000 -0.7021286 -0.6175375), wk = 0.0020000 k( 419) = ( 0.4000000 -0.7021286 -0.4940300), wk = 0.0020000 k( 420) = ( 0.4000000 -0.7021286 -0.3705225), wk = 0.0020000 k( 421) = ( 0.4000000 -0.7021286 -0.2470150), wk = 0.0020000 k( 422) = ( 0.4000000 -0.7021286 -0.1235075), wk = 0.0020000 k( 423) = ( 0.4000000 -0.5858777 -0.0417113), wk = 0.0020000 k( 424) = ( 0.4000000 -0.5858777 0.0817962), wk = 0.0020000 k( 425) = ( 0.4000000 -0.5858777 0.2053037), wk = 0.0020000 k( 426) = ( 0.4000000 -0.5858777 0.3288112), wk = 0.0020000 k( 427) = ( 0.4000000 -0.5858777 0.4523187), wk = 0.0020000 k( 428) = ( 0.4000000 -0.5858777 -0.6592489), wk = 0.0020000 k( 429) = ( 0.4000000 -0.5858777 -0.5357414), wk = 0.0020000 k( 430) = ( 0.4000000 -0.5858777 -0.4122339), wk = 0.0020000 k( 431) = ( 0.4000000 -0.5858777 -0.2887264), wk = 0.0020000 k( 432) = ( 0.4000000 -0.5858777 -0.1652189), wk = 0.0020000 k( 433) = ( 0.4000000 -0.4696268 -0.0834227), wk = 0.0020000 k( 434) = ( 0.4000000 -0.4696268 0.0400848), wk = 0.0020000 k( 435) = ( 0.4000000 -0.4696268 0.1635923), wk = 0.0020000 k( 436) = ( 0.4000000 -0.4696268 0.2870998), wk = 0.0020000 k( 437) = ( 0.4000000 -0.4696268 0.4106074), wk = 0.0020000 k( 438) = ( 0.4000000 -0.4696268 -0.7009602), wk = 0.0020000 k( 439) = ( 0.4000000 -0.4696268 -0.5774527), wk = 0.0020000 k( 440) = ( 0.4000000 -0.4696268 -0.4539452), wk = 0.0020000 k( 441) = ( 0.4000000 -0.4696268 -0.3304377), wk = 0.0020000 k( 442) = ( 0.4000000 -0.4696268 -0.2069302), wk = 0.0020000 k( 443) = ( 0.4000000 -0.3533760 -0.1251340), wk = 0.0020000 k( 444) = ( 0.4000000 -0.3533760 -0.0016265), wk = 0.0020000 k( 445) = ( 0.4000000 -0.3533760 0.1218810), wk = 0.0020000 k( 446) = ( 0.4000000 -0.3533760 0.2453885), wk = 0.0020000 k( 447) = ( 0.4000000 -0.3533760 0.3688960), wk = 0.0020000 k( 448) = ( 0.4000000 -0.3533760 -0.7426716), wk = 0.0020000 k( 449) = ( 0.4000000 -0.3533760 -0.6191641), wk = 0.0020000 k( 450) = ( 0.4000000 -0.3533760 -0.4956566), wk = 0.0020000 k( 451) = ( 0.4000000 -0.3533760 -0.3721490), wk = 0.0020000 k( 452) = ( 0.4000000 -0.3533760 -0.2486415), wk = 0.0020000 k( 453) = ( -0.5000000 0.2964063 0.2085567), wk = 0.0010000 k( 454) = ( -0.5000000 0.2964063 0.3320642), wk = 0.0020000 k( 455) = ( -0.5000000 0.2964063 0.4555717), wk = 0.0020000 k( 456) = ( -0.5000000 0.2964063 0.5790792), wk = 0.0020000 k( 457) = ( -0.5000000 0.2964063 0.7025867), wk = 0.0020000 k( 458) = ( -0.5000000 0.2964063 -0.4089808), wk = 0.0010000 k( 459) = ( -0.5000000 0.4126572 0.1668454), wk = 0.0020000 k( 460) = ( -0.5000000 0.4126572 0.2903529), wk = 0.0020000 k( 461) = ( -0.5000000 0.4126572 0.4138604), wk = 0.0020000 k( 462) = ( -0.5000000 0.4126572 0.5373679), wk = 0.0020000 k( 463) = ( -0.5000000 0.4126572 0.6608754), wk = 0.0020000 k( 464) = ( -0.5000000 0.4126572 -0.4506922), wk = 0.0020000 k( 465) = ( -0.5000000 0.4126572 -0.3271847), wk = 0.0020000 k( 466) = ( -0.5000000 0.4126572 -0.2036772), wk = 0.0020000 k( 467) = ( -0.5000000 0.4126572 -0.0801696), wk = 0.0020000 k( 468) = ( -0.5000000 0.4126572 0.0433379), wk = 0.0020000 k( 469) = ( -0.5000000 0.5289081 0.1251340), wk = 0.0020000 k( 470) = ( -0.5000000 0.5289081 0.2486415), wk = 0.0020000 k( 471) = ( -0.5000000 0.5289081 0.3721490), wk = 0.0020000 k( 472) = ( -0.5000000 0.5289081 0.4956566), wk = 0.0020000 k( 473) = ( -0.5000000 0.5289081 0.6191641), wk = 0.0020000 k( 474) = ( -0.5000000 0.5289081 -0.4924035), wk = 0.0020000 k( 475) = ( -0.5000000 0.5289081 -0.3688960), wk = 0.0020000 k( 476) = ( -0.5000000 0.5289081 -0.2453885), wk = 0.0020000 k( 477) = ( -0.5000000 0.5289081 -0.1218810), wk = 0.0020000 k( 478) = ( -0.5000000 0.5289081 0.0016265), wk = 0.0020000 k( 479) = ( -0.5000000 0.6451590 0.0834227), wk = 0.0020000 k( 480) = ( -0.5000000 0.6451590 0.2069302), wk = 0.0020000 k( 481) = ( -0.5000000 0.6451590 0.3304377), wk = 0.0020000 k( 482) = ( -0.5000000 0.6451590 0.4539452), wk = 0.0020000 k( 483) = ( -0.5000000 0.6451590 0.5774527), wk = 0.0020000 k( 484) = ( -0.5000000 0.6451590 -0.5341149), wk = 0.0020000 k( 485) = ( -0.5000000 0.6451590 -0.4106074), wk = 0.0020000 k( 486) = ( -0.5000000 0.6451590 -0.2870998), wk = 0.0020000 k( 487) = ( -0.5000000 0.6451590 -0.1635923), wk = 0.0020000 k( 488) = ( -0.5000000 0.6451590 -0.0400848), wk = 0.0020000 k( 489) = ( -0.5000000 0.7614099 0.0417113), wk = 0.0020000 k( 490) = ( -0.5000000 0.7614099 0.1652189), wk = 0.0020000 k( 491) = ( -0.5000000 0.7614099 0.2887264), wk = 0.0020000 k( 492) = ( -0.5000000 0.7614099 0.4122339), wk = 0.0020000 k( 493) = ( -0.5000000 0.7614099 0.5357414), wk = 0.0020000 k( 494) = ( -0.5000000 0.7614099 -0.5758262), wk = 0.0020000 k( 495) = ( -0.5000000 0.7614099 -0.4523187), wk = 0.0020000 k( 496) = ( -0.5000000 0.7614099 -0.3288112), wk = 0.0020000 k( 497) = ( -0.5000000 0.7614099 -0.2053037), wk = 0.0020000 k( 498) = ( -0.5000000 0.7614099 -0.0817962), wk = 0.0020000 k( 499) = ( -0.5000000 -0.2848481 0.4171134), wk = 0.0010000 k( 500) = ( -0.5000000 -0.2848481 0.5406209), wk = 0.0020000 k( 501) = ( -0.5000000 -0.2848481 0.6641284), wk = 0.0020000 k( 502) = ( -0.5000000 -0.2848481 0.7876360), wk = 0.0020000 k( 503) = ( -0.5000000 -0.2848481 0.9111435), wk = 0.0020000 k( 504) = ( -0.5000000 -0.2848481 -0.2004241), wk = 0.0010000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0020000 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0020000 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0020000 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0020000 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0010000 k( 7) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0020000 k( 8) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0020000 k( 9) = ( 0.0000000 0.1000000 0.2000000), wk = 0.0020000 k( 10) = ( 0.0000000 0.1000000 0.3000000), wk = 0.0020000 k( 11) = ( 0.0000000 0.1000000 0.4000000), wk = 0.0020000 k( 12) = ( 0.0000000 0.1000000 -0.5000000), wk = 0.0020000 k( 13) = ( 0.0000000 0.1000000 -0.4000000), wk = 0.0020000 k( 14) = ( 0.0000000 0.1000000 -0.3000000), wk = 0.0020000 k( 15) = ( 0.0000000 0.1000000 -0.2000000), wk = 0.0020000 k( 16) = ( 0.0000000 0.1000000 -0.1000000), wk = 0.0020000 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0020000 k( 18) = ( 0.0000000 0.2000000 0.1000000), wk = 0.0020000 k( 19) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0020000 k( 20) = ( 0.0000000 0.2000000 0.3000000), wk = 0.0020000 k( 21) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0020000 k( 22) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0020000 k( 23) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0020000 k( 24) = ( 0.0000000 0.2000000 -0.3000000), wk = 0.0020000 k( 25) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0020000 k( 26) = ( 0.0000000 0.2000000 -0.1000000), wk = 0.0020000 k( 27) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0020000 k( 28) = ( 0.0000000 0.3000000 0.1000000), wk = 0.0020000 k( 29) = ( 0.0000000 0.3000000 0.2000000), wk = 0.0020000 k( 30) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0020000 k( 31) = ( 0.0000000 0.3000000 0.4000000), wk = 0.0020000 k( 32) = ( 0.0000000 0.3000000 -0.5000000), wk = 0.0020000 k( 33) = ( 0.0000000 0.3000000 -0.4000000), wk = 0.0020000 k( 34) = ( 0.0000000 0.3000000 -0.3000000), wk = 0.0020000 k( 35) = ( 0.0000000 0.3000000 -0.2000000), wk = 0.0020000 k( 36) = ( 0.0000000 0.3000000 -0.1000000), wk = 0.0020000 k( 37) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0020000 k( 38) = ( 0.0000000 0.4000000 0.1000000), wk = 0.0020000 k( 39) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0020000 k( 40) = ( 0.0000000 0.4000000 0.3000000), wk = 0.0020000 k( 41) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0020000 k( 42) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0020000 k( 43) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0020000 k( 44) = ( 0.0000000 0.4000000 -0.3000000), wk = 0.0020000 k( 45) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0020000 k( 46) = ( 0.0000000 0.4000000 -0.1000000), wk = 0.0020000 k( 47) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0010000 k( 48) = ( 0.0000000 -0.5000000 0.1000000), wk = 0.0020000 k( 49) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0020000 k( 50) = ( 0.0000000 -0.5000000 0.3000000), wk = 0.0020000 k( 51) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0020000 k( 52) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0010000 k( 53) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0020000 k( 54) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0020000 k( 55) = ( 0.1000000 0.0000000 0.2000000), wk = 0.0020000 k( 56) = ( 0.1000000 0.0000000 0.3000000), wk = 0.0020000 k( 57) = ( 0.1000000 0.0000000 0.4000000), wk = 0.0020000 k( 58) = ( 0.1000000 0.0000000 -0.5000000), wk = 0.0020000 k( 59) = ( 0.1000000 0.0000000 -0.4000000), wk = 0.0020000 k( 60) = ( 0.1000000 0.0000000 -0.3000000), wk = 0.0020000 k( 61) = ( 0.1000000 0.0000000 -0.2000000), wk = 0.0020000 k( 62) = ( 0.1000000 0.0000000 -0.1000000), wk = 0.0020000 k( 63) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0020000 k( 64) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0020000 k( 65) = ( 0.1000000 0.1000000 0.2000000), wk = 0.0020000 k( 66) = ( 0.1000000 0.1000000 0.3000000), wk = 0.0020000 k( 67) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0020000 k( 68) = ( 0.1000000 0.1000000 -0.5000000), wk = 0.0020000 k( 69) = ( 0.1000000 0.1000000 -0.4000000), wk = 0.0020000 k( 70) = ( 0.1000000 0.1000000 -0.3000000), wk = 0.0020000 k( 71) = ( 0.1000000 0.1000000 -0.2000000), wk = 0.0020000 k( 72) = ( 0.1000000 0.1000000 -0.1000000), wk = 0.0020000 k( 73) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0020000 k( 74) = ( 0.1000000 0.2000000 0.1000000), wk = 0.0020000 k( 75) = ( 0.1000000 0.2000000 0.2000000), wk = 0.0020000 k( 76) = ( 0.1000000 0.2000000 0.3000000), wk = 0.0020000 k( 77) = ( 0.1000000 0.2000000 0.4000000), wk = 0.0020000 k( 78) = ( 0.1000000 0.2000000 -0.5000000), wk = 0.0020000 k( 79) = ( 0.1000000 0.2000000 -0.4000000), wk = 0.0020000 k( 80) = ( 0.1000000 0.2000000 -0.3000000), wk = 0.0020000 k( 81) = ( 0.1000000 0.2000000 -0.2000000), wk = 0.0020000 k( 82) = ( 0.1000000 0.2000000 -0.1000000), wk = 0.0020000 k( 83) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0020000 k( 84) = ( 0.1000000 0.3000000 0.1000000), wk = 0.0020000 k( 85) = ( 0.1000000 0.3000000 0.2000000), wk = 0.0020000 k( 86) = ( 0.1000000 0.3000000 0.3000000), wk = 0.0020000 k( 87) = ( 0.1000000 0.3000000 0.4000000), wk = 0.0020000 k( 88) = ( 0.1000000 0.3000000 -0.5000000), wk = 0.0020000 k( 89) = ( 0.1000000 0.3000000 -0.4000000), wk = 0.0020000 k( 90) = ( 0.1000000 0.3000000 -0.3000000), wk = 0.0020000 k( 91) = ( 0.1000000 0.3000000 -0.2000000), wk = 0.0020000 k( 92) = ( 0.1000000 0.3000000 -0.1000000), wk = 0.0020000 k( 93) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0020000 k( 94) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0020000 k( 95) = ( 0.1000000 0.4000000 0.2000000), wk = 0.0020000 k( 96) = ( 0.1000000 0.4000000 0.3000000), wk = 0.0020000 k( 97) = ( 0.1000000 0.4000000 0.4000000), wk = 0.0020000 k( 98) = ( 0.1000000 0.4000000 -0.5000000), wk = 0.0020000 k( 99) = ( 0.1000000 0.4000000 -0.4000000), wk = 0.0020000 k( 100) = ( 0.1000000 0.4000000 -0.3000000), wk = 0.0020000 k( 101) = ( 0.1000000 0.4000000 -0.2000000), wk = 0.0020000 k( 102) = ( 0.1000000 0.4000000 -0.1000000), wk = 0.0020000 k( 103) = ( 0.1000000 -0.5000000 -0.0000000), wk = 0.0020000 k( 104) = ( 0.1000000 -0.5000000 0.1000000), wk = 0.0020000 k( 105) = ( 0.1000000 -0.5000000 0.2000000), wk = 0.0020000 k( 106) = ( 0.1000000 -0.5000000 0.3000000), wk = 0.0020000 k( 107) = ( 0.1000000 -0.5000000 0.4000000), wk = 0.0020000 k( 108) = ( 0.1000000 -0.5000000 -0.5000000), wk = 0.0020000 k( 109) = ( 0.1000000 -0.5000000 -0.4000000), wk = 0.0020000 k( 110) = ( 0.1000000 -0.5000000 -0.3000000), wk = 0.0020000 k( 111) = ( 0.1000000 -0.5000000 -0.2000000), wk = 0.0020000 k( 112) = ( 0.1000000 -0.5000000 -0.1000000), wk = 0.0020000 k( 113) = ( 0.1000000 -0.4000000 0.0000000), wk = 0.0020000 k( 114) = ( 0.1000000 -0.4000000 0.1000000), wk = 0.0020000 k( 115) = ( 0.1000000 -0.4000000 0.2000000), wk = 0.0020000 k( 116) = ( 0.1000000 -0.4000000 0.3000000), wk = 0.0020000 k( 117) = ( 0.1000000 -0.4000000 0.4000000), wk = 0.0020000 k( 118) = ( 0.1000000 -0.4000000 -0.5000000), wk = 0.0020000 k( 119) = ( 0.1000000 -0.4000000 -0.4000000), wk = 0.0020000 k( 120) = ( 0.1000000 -0.4000000 -0.3000000), wk = 0.0020000 k( 121) = ( 0.1000000 -0.4000000 -0.2000000), wk = 0.0020000 k( 122) = ( 0.1000000 -0.4000000 -0.1000000), wk = 0.0020000 k( 123) = ( 0.1000000 -0.3000000 0.0000000), wk = 0.0020000 k( 124) = ( 0.1000000 -0.3000000 0.1000000), wk = 0.0020000 k( 125) = ( 0.1000000 -0.3000000 0.2000000), wk = 0.0020000 k( 126) = ( 0.1000000 -0.3000000 0.3000000), wk = 0.0020000 k( 127) = ( 0.1000000 -0.3000000 0.4000000), wk = 0.0020000 k( 128) = ( 0.1000000 -0.3000000 -0.5000000), wk = 0.0020000 k( 129) = ( 0.1000000 -0.3000000 -0.4000000), wk = 0.0020000 k( 130) = ( 0.1000000 -0.3000000 -0.3000000), wk = 0.0020000 k( 131) = ( 0.1000000 -0.3000000 -0.2000000), wk = 0.0020000 k( 132) = ( 0.1000000 -0.3000000 -0.1000000), wk = 0.0020000 k( 133) = ( 0.1000000 -0.2000000 0.0000000), wk = 0.0020000 k( 134) = ( 0.1000000 -0.2000000 0.1000000), wk = 0.0020000 k( 135) = ( 0.1000000 -0.2000000 0.2000000), wk = 0.0020000 k( 136) = ( 0.1000000 -0.2000000 0.3000000), wk = 0.0020000 k( 137) = ( 0.1000000 -0.2000000 0.4000000), wk = 0.0020000 k( 138) = ( 0.1000000 -0.2000000 -0.5000000), wk = 0.0020000 k( 139) = ( 0.1000000 -0.2000000 -0.4000000), wk = 0.0020000 k( 140) = ( 0.1000000 -0.2000000 -0.3000000), wk = 0.0020000 k( 141) = ( 0.1000000 -0.2000000 -0.2000000), wk = 0.0020000 k( 142) = ( 0.1000000 -0.2000000 -0.1000000), wk = 0.0020000 k( 143) = ( 0.1000000 -0.1000000 -0.0000000), wk = 0.0020000 k( 144) = ( 0.1000000 -0.1000000 0.1000000), wk = 0.0020000 k( 145) = ( 0.1000000 -0.1000000 0.2000000), wk = 0.0020000 k( 146) = ( 0.1000000 -0.1000000 0.3000000), wk = 0.0020000 k( 147) = ( 0.1000000 -0.1000000 0.4000000), wk = 0.0020000 k( 148) = ( 0.1000000 -0.1000000 -0.5000000), wk = 0.0020000 k( 149) = ( 0.1000000 -0.1000000 -0.4000000), wk = 0.0020000 k( 150) = ( 0.1000000 -0.1000000 -0.3000000), wk = 0.0020000 k( 151) = ( 0.1000000 -0.1000000 -0.2000000), wk = 0.0020000 k( 152) = ( 0.1000000 -0.1000000 -0.1000000), wk = 0.0020000 k( 153) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0020000 k( 154) = ( 0.2000000 0.0000000 0.1000000), wk = 0.0020000 k( 155) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0020000 k( 156) = ( 0.2000000 0.0000000 0.3000000), wk = 0.0020000 k( 157) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0020000 k( 158) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0020000 k( 159) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0020000 k( 160) = ( 0.2000000 0.0000000 -0.3000000), wk = 0.0020000 k( 161) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0020000 k( 162) = ( 0.2000000 0.0000000 -0.1000000), wk = 0.0020000 k( 163) = ( 0.2000000 0.1000000 -0.0000000), wk = 0.0020000 k( 164) = ( 0.2000000 0.1000000 0.1000000), wk = 0.0020000 k( 165) = ( 0.2000000 0.1000000 0.2000000), wk = 0.0020000 k( 166) = ( 0.2000000 0.1000000 0.3000000), wk = 0.0020000 k( 167) = ( 0.2000000 0.1000000 0.4000000), wk = 0.0020000 k( 168) = ( 0.2000000 0.1000000 -0.5000000), wk = 0.0020000 k( 169) = ( 0.2000000 0.1000000 -0.4000000), wk = 0.0020000 k( 170) = ( 0.2000000 0.1000000 -0.3000000), wk = 0.0020000 k( 171) = ( 0.2000000 0.1000000 -0.2000000), wk = 0.0020000 k( 172) = ( 0.2000000 0.1000000 -0.1000000), wk = 0.0020000 k( 173) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0020000 k( 174) = ( 0.2000000 0.2000000 0.1000000), wk = 0.0020000 k( 175) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0020000 k( 176) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0020000 k( 177) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0020000 k( 178) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0020000 k( 179) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0020000 k( 180) = ( 0.2000000 0.2000000 -0.3000000), wk = 0.0020000 k( 181) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0020000 k( 182) = ( 0.2000000 0.2000000 -0.1000000), wk = 0.0020000 k( 183) = ( 0.2000000 0.3000000 -0.0000000), wk = 0.0020000 k( 184) = ( 0.2000000 0.3000000 0.1000000), wk = 0.0020000 k( 185) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0020000 k( 186) = ( 0.2000000 0.3000000 0.3000000), wk = 0.0020000 k( 187) = ( 0.2000000 0.3000000 0.4000000), wk = 0.0020000 k( 188) = ( 0.2000000 0.3000000 -0.5000000), wk = 0.0020000 k( 189) = ( 0.2000000 0.3000000 -0.4000000), wk = 0.0020000 k( 190) = ( 0.2000000 0.3000000 -0.3000000), wk = 0.0020000 k( 191) = ( 0.2000000 0.3000000 -0.2000000), wk = 0.0020000 k( 192) = ( 0.2000000 0.3000000 -0.1000000), wk = 0.0020000 k( 193) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0020000 k( 194) = ( 0.2000000 0.4000000 0.1000000), wk = 0.0020000 k( 195) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0020000 k( 196) = ( 0.2000000 0.4000000 0.3000000), wk = 0.0020000 k( 197) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0020000 k( 198) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0020000 k( 199) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0020000 k( 200) = ( 0.2000000 0.4000000 -0.3000000), wk = 0.0020000 k( 201) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0020000 k( 202) = ( 0.2000000 0.4000000 -0.1000000), wk = 0.0020000 k( 203) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0020000 k( 204) = ( 0.2000000 -0.5000000 0.1000000), wk = 0.0020000 k( 205) = ( 0.2000000 -0.5000000 0.2000000), wk = 0.0020000 k( 206) = ( 0.2000000 -0.5000000 0.3000000), wk = 0.0020000 k( 207) = ( 0.2000000 -0.5000000 0.4000000), wk = 0.0020000 k( 208) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0020000 k( 209) = ( 0.2000000 -0.5000000 -0.4000000), wk = 0.0020000 k( 210) = ( 0.2000000 -0.5000000 -0.3000000), wk = 0.0020000 k( 211) = ( 0.2000000 -0.5000000 -0.2000000), wk = 0.0020000 k( 212) = ( 0.2000000 -0.5000000 -0.1000000), wk = 0.0020000 k( 213) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0020000 k( 214) = ( 0.2000000 -0.4000000 0.1000000), wk = 0.0020000 k( 215) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0020000 k( 216) = ( 0.2000000 -0.4000000 0.3000000), wk = 0.0020000 k( 217) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0020000 k( 218) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0020000 k( 219) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0020000 k( 220) = ( 0.2000000 -0.4000000 -0.3000000), wk = 0.0020000 k( 221) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0020000 k( 222) = ( 0.2000000 -0.4000000 -0.1000000), wk = 0.0020000 k( 223) = ( 0.2000000 -0.3000000 -0.0000000), wk = 0.0020000 k( 224) = ( 0.2000000 -0.3000000 0.1000000), wk = 0.0020000 k( 225) = ( 0.2000000 -0.3000000 0.2000000), wk = 0.0020000 k( 226) = ( 0.2000000 -0.3000000 0.3000000), wk = 0.0020000 k( 227) = ( 0.2000000 -0.3000000 0.4000000), wk = 0.0020000 k( 228) = ( 0.2000000 -0.3000000 -0.5000000), wk = 0.0020000 k( 229) = ( 0.2000000 -0.3000000 -0.4000000), wk = 0.0020000 k( 230) = ( 0.2000000 -0.3000000 -0.3000000), wk = 0.0020000 k( 231) = ( 0.2000000 -0.3000000 -0.2000000), wk = 0.0020000 k( 232) = ( 0.2000000 -0.3000000 -0.1000000), wk = 0.0020000 k( 233) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0020000 k( 234) = ( 0.2000000 -0.2000000 0.1000000), wk = 0.0020000 k( 235) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0020000 k( 236) = ( 0.2000000 -0.2000000 0.3000000), wk = 0.0020000 k( 237) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0020000 k( 238) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0020000 k( 239) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0020000 k( 240) = ( 0.2000000 -0.2000000 -0.3000000), wk = 0.0020000 k( 241) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0020000 k( 242) = ( 0.2000000 -0.2000000 -0.1000000), wk = 0.0020000 k( 243) = ( 0.2000000 -0.1000000 -0.0000000), wk = 0.0020000 k( 244) = ( 0.2000000 -0.1000000 0.1000000), wk = 0.0020000 k( 245) = ( 0.2000000 -0.1000000 0.2000000), wk = 0.0020000 k( 246) = ( 0.2000000 -0.1000000 0.3000000), wk = 0.0020000 k( 247) = ( 0.2000000 -0.1000000 0.4000000), wk = 0.0020000 k( 248) = ( 0.2000000 -0.1000000 -0.5000000), wk = 0.0020000 k( 249) = ( 0.2000000 -0.1000000 -0.4000000), wk = 0.0020000 k( 250) = ( 0.2000000 -0.1000000 -0.3000000), wk = 0.0020000 k( 251) = ( 0.2000000 -0.1000000 -0.2000000), wk = 0.0020000 k( 252) = ( 0.2000000 -0.1000000 -0.1000000), wk = 0.0020000 k( 253) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0020000 k( 254) = ( 0.3000000 -0.0000000 0.1000000), wk = 0.0020000 k( 255) = ( 0.3000000 -0.0000000 0.2000000), wk = 0.0020000 k( 256) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0020000 k( 257) = ( 0.3000000 -0.0000000 0.4000000), wk = 0.0020000 k( 258) = ( 0.3000000 -0.0000000 -0.5000000), wk = 0.0020000 k( 259) = ( 0.3000000 -0.0000000 -0.4000000), wk = 0.0020000 k( 260) = ( 0.3000000 -0.0000000 -0.3000000), wk = 0.0020000 k( 261) = ( 0.3000000 -0.0000000 -0.2000000), wk = 0.0020000 k( 262) = ( 0.3000000 -0.0000000 -0.1000000), wk = 0.0020000 k( 263) = ( 0.3000000 0.1000000 -0.0000000), wk = 0.0020000 k( 264) = ( 0.3000000 0.1000000 0.1000000), wk = 0.0020000 k( 265) = ( 0.3000000 0.1000000 0.2000000), wk = 0.0020000 k( 266) = ( 0.3000000 0.1000000 0.3000000), wk = 0.0020000 k( 267) = ( 0.3000000 0.1000000 0.4000000), wk = 0.0020000 k( 268) = ( 0.3000000 0.1000000 -0.5000000), wk = 0.0020000 k( 269) = ( 0.3000000 0.1000000 -0.4000000), wk = 0.0020000 k( 270) = ( 0.3000000 0.1000000 -0.3000000), wk = 0.0020000 k( 271) = ( 0.3000000 0.1000000 -0.2000000), wk = 0.0020000 k( 272) = ( 0.3000000 0.1000000 -0.1000000), wk = 0.0020000 k( 273) = ( 0.3000000 0.2000000 -0.0000000), wk = 0.0020000 k( 274) = ( 0.3000000 0.2000000 0.1000000), wk = 0.0020000 k( 275) = ( 0.3000000 0.2000000 0.2000000), wk = 0.0020000 k( 276) = ( 0.3000000 0.2000000 0.3000000), wk = 0.0020000 k( 277) = ( 0.3000000 0.2000000 0.4000000), wk = 0.0020000 k( 278) = ( 0.3000000 0.2000000 -0.5000000), wk = 0.0020000 k( 279) = ( 0.3000000 0.2000000 -0.4000000), wk = 0.0020000 k( 280) = ( 0.3000000 0.2000000 -0.3000000), wk = 0.0020000 k( 281) = ( 0.3000000 0.2000000 -0.2000000), wk = 0.0020000 k( 282) = ( 0.3000000 0.2000000 -0.1000000), wk = 0.0020000 k( 283) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0020000 k( 284) = ( 0.3000000 0.3000000 0.1000000), wk = 0.0020000 k( 285) = ( 0.3000000 0.3000000 0.2000000), wk = 0.0020000 k( 286) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0020000 k( 287) = ( 0.3000000 0.3000000 0.4000000), wk = 0.0020000 k( 288) = ( 0.3000000 0.3000000 -0.5000000), wk = 0.0020000 k( 289) = ( 0.3000000 0.3000000 -0.4000000), wk = 0.0020000 k( 290) = ( 0.3000000 0.3000000 -0.3000000), wk = 0.0020000 k( 291) = ( 0.3000000 0.3000000 -0.2000000), wk = 0.0020000 k( 292) = ( 0.3000000 0.3000000 -0.1000000), wk = 0.0020000 k( 293) = ( 0.3000000 0.4000000 -0.0000000), wk = 0.0020000 k( 294) = ( 0.3000000 0.4000000 0.1000000), wk = 0.0020000 k( 295) = ( 0.3000000 0.4000000 0.2000000), wk = 0.0020000 k( 296) = ( 0.3000000 0.4000000 0.3000000), wk = 0.0020000 k( 297) = ( 0.3000000 0.4000000 0.4000000), wk = 0.0020000 k( 298) = ( 0.3000000 0.4000000 -0.5000000), wk = 0.0020000 k( 299) = ( 0.3000000 0.4000000 -0.4000000), wk = 0.0020000 k( 300) = ( 0.3000000 0.4000000 -0.3000000), wk = 0.0020000 k( 301) = ( 0.3000000 0.4000000 -0.2000000), wk = 0.0020000 k( 302) = ( 0.3000000 0.4000000 -0.1000000), wk = 0.0020000 k( 303) = ( 0.3000000 -0.5000000 0.0000000), wk = 0.0020000 k( 304) = ( 0.3000000 -0.5000000 0.1000000), wk = 0.0020000 k( 305) = ( 0.3000000 -0.5000000 0.2000000), wk = 0.0020000 k( 306) = ( 0.3000000 -0.5000000 0.3000000), wk = 0.0020000 k( 307) = ( 0.3000000 -0.5000000 0.4000000), wk = 0.0020000 k( 308) = ( 0.3000000 -0.5000000 -0.5000000), wk = 0.0020000 k( 309) = ( 0.3000000 -0.5000000 -0.4000000), wk = 0.0020000 k( 310) = ( 0.3000000 -0.5000000 -0.3000000), wk = 0.0020000 k( 311) = ( 0.3000000 -0.5000000 -0.2000000), wk = 0.0020000 k( 312) = ( 0.3000000 -0.5000000 -0.1000000), wk = 0.0020000 k( 313) = ( 0.3000000 -0.4000000 -0.0000000), wk = 0.0020000 k( 314) = ( 0.3000000 -0.4000000 0.1000000), wk = 0.0020000 k( 315) = ( 0.3000000 -0.4000000 0.2000000), wk = 0.0020000 k( 316) = ( 0.3000000 -0.4000000 0.3000000), wk = 0.0020000 k( 317) = ( 0.3000000 -0.4000000 0.4000000), wk = 0.0020000 k( 318) = ( 0.3000000 -0.4000000 -0.5000000), wk = 0.0020000 k( 319) = ( 0.3000000 -0.4000000 -0.4000000), wk = 0.0020000 k( 320) = ( 0.3000000 -0.4000000 -0.3000000), wk = 0.0020000 k( 321) = ( 0.3000000 -0.4000000 -0.2000000), wk = 0.0020000 k( 322) = ( 0.3000000 -0.4000000 -0.1000000), wk = 0.0020000 k( 323) = ( 0.3000000 -0.3000000 -0.0000000), wk = 0.0020000 k( 324) = ( 0.3000000 -0.3000000 0.1000000), wk = 0.0020000 k( 325) = ( 0.3000000 -0.3000000 0.2000000), wk = 0.0020000 k( 326) = ( 0.3000000 -0.3000000 0.3000000), wk = 0.0020000 k( 327) = ( 0.3000000 -0.3000000 0.4000000), wk = 0.0020000 k( 328) = ( 0.3000000 -0.3000000 -0.5000000), wk = 0.0020000 k( 329) = ( 0.3000000 -0.3000000 -0.4000000), wk = 0.0020000 k( 330) = ( 0.3000000 -0.3000000 -0.3000000), wk = 0.0020000 k( 331) = ( 0.3000000 -0.3000000 -0.2000000), wk = 0.0020000 k( 332) = ( 0.3000000 -0.3000000 -0.1000000), wk = 0.0020000 k( 333) = ( 0.3000000 -0.2000000 -0.0000000), wk = 0.0020000 k( 334) = ( 0.3000000 -0.2000000 0.1000000), wk = 0.0020000 k( 335) = ( 0.3000000 -0.2000000 0.2000000), wk = 0.0020000 k( 336) = ( 0.3000000 -0.2000000 0.3000000), wk = 0.0020000 k( 337) = ( 0.3000000 -0.2000000 0.4000000), wk = 0.0020000 k( 338) = ( 0.3000000 -0.2000000 -0.5000000), wk = 0.0020000 k( 339) = ( 0.3000000 -0.2000000 -0.4000000), wk = 0.0020000 k( 340) = ( 0.3000000 -0.2000000 -0.3000000), wk = 0.0020000 k( 341) = ( 0.3000000 -0.2000000 -0.2000000), wk = 0.0020000 k( 342) = ( 0.3000000 -0.2000000 -0.1000000), wk = 0.0020000 k( 343) = ( 0.3000000 -0.1000000 -0.0000000), wk = 0.0020000 k( 344) = ( 0.3000000 -0.1000000 0.1000000), wk = 0.0020000 k( 345) = ( 0.3000000 -0.1000000 0.2000000), wk = 0.0020000 k( 346) = ( 0.3000000 -0.1000000 0.3000000), wk = 0.0020000 k( 347) = ( 0.3000000 -0.1000000 0.4000000), wk = 0.0020000 k( 348) = ( 0.3000000 -0.1000000 -0.5000000), wk = 0.0020000 k( 349) = ( 0.3000000 -0.1000000 -0.4000000), wk = 0.0020000 k( 350) = ( 0.3000000 -0.1000000 -0.3000000), wk = 0.0020000 k( 351) = ( 0.3000000 -0.1000000 -0.2000000), wk = 0.0020000 k( 352) = ( 0.3000000 -0.1000000 -0.1000000), wk = 0.0020000 k( 353) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0020000 k( 354) = ( 0.4000000 0.0000000 0.1000000), wk = 0.0020000 k( 355) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0020000 k( 356) = ( 0.4000000 0.0000000 0.3000000), wk = 0.0020000 k( 357) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0020000 k( 358) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0020000 k( 359) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0020000 k( 360) = ( 0.4000000 0.0000000 -0.3000000), wk = 0.0020000 k( 361) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0020000 k( 362) = ( 0.4000000 0.0000000 -0.1000000), wk = 0.0020000 k( 363) = ( 0.4000000 0.1000000 -0.0000000), wk = 0.0020000 k( 364) = ( 0.4000000 0.1000000 0.1000000), wk = 0.0020000 k( 365) = ( 0.4000000 0.1000000 0.2000000), wk = 0.0020000 k( 366) = ( 0.4000000 0.1000000 0.3000000), wk = 0.0020000 k( 367) = ( 0.4000000 0.1000000 0.4000000), wk = 0.0020000 k( 368) = ( 0.4000000 0.1000000 -0.5000000), wk = 0.0020000 k( 369) = ( 0.4000000 0.1000000 -0.4000000), wk = 0.0020000 k( 370) = ( 0.4000000 0.1000000 -0.3000000), wk = 0.0020000 k( 371) = ( 0.4000000 0.1000000 -0.2000000), wk = 0.0020000 k( 372) = ( 0.4000000 0.1000000 -0.1000000), wk = 0.0020000 k( 373) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0020000 k( 374) = ( 0.4000000 0.2000000 0.1000000), wk = 0.0020000 k( 375) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0020000 k( 376) = ( 0.4000000 0.2000000 0.3000000), wk = 0.0020000 k( 377) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0020000 k( 378) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0020000 k( 379) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0020000 k( 380) = ( 0.4000000 0.2000000 -0.3000000), wk = 0.0020000 k( 381) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0020000 k( 382) = ( 0.4000000 0.2000000 -0.1000000), wk = 0.0020000 k( 383) = ( 0.4000000 0.3000000 -0.0000000), wk = 0.0020000 k( 384) = ( 0.4000000 0.3000000 0.1000000), wk = 0.0020000 k( 385) = ( 0.4000000 0.3000000 0.2000000), wk = 0.0020000 k( 386) = ( 0.4000000 0.3000000 0.3000000), wk = 0.0020000 k( 387) = ( 0.4000000 0.3000000 0.4000000), wk = 0.0020000 k( 388) = ( 0.4000000 0.3000000 -0.5000000), wk = 0.0020000 k( 389) = ( 0.4000000 0.3000000 -0.4000000), wk = 0.0020000 k( 390) = ( 0.4000000 0.3000000 -0.3000000), wk = 0.0020000 k( 391) = ( 0.4000000 0.3000000 -0.2000000), wk = 0.0020000 k( 392) = ( 0.4000000 0.3000000 -0.1000000), wk = 0.0020000 k( 393) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0020000 k( 394) = ( 0.4000000 0.4000000 0.1000000), wk = 0.0020000 k( 395) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0020000 k( 396) = ( 0.4000000 0.4000000 0.3000000), wk = 0.0020000 k( 397) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0020000 k( 398) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0020000 k( 399) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0020000 k( 400) = ( 0.4000000 0.4000000 -0.3000000), wk = 0.0020000 k( 401) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0020000 k( 402) = ( 0.4000000 0.4000000 -0.1000000), wk = 0.0020000 k( 403) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0020000 k( 404) = ( 0.4000000 -0.5000000 0.1000000), wk = 0.0020000 k( 405) = ( 0.4000000 -0.5000000 0.2000000), wk = 0.0020000 k( 406) = ( 0.4000000 -0.5000000 0.3000000), wk = 0.0020000 k( 407) = ( 0.4000000 -0.5000000 0.4000000), wk = 0.0020000 k( 408) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0020000 k( 409) = ( 0.4000000 -0.5000000 -0.4000000), wk = 0.0020000 k( 410) = ( 0.4000000 -0.5000000 -0.3000000), wk = 0.0020000 k( 411) = ( 0.4000000 -0.5000000 -0.2000000), wk = 0.0020000 k( 412) = ( 0.4000000 -0.5000000 -0.1000000), wk = 0.0020000 k( 413) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0020000 k( 414) = ( 0.4000000 -0.4000000 0.1000000), wk = 0.0020000 k( 415) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0020000 k( 416) = ( 0.4000000 -0.4000000 0.3000000), wk = 0.0020000 k( 417) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0020000 k( 418) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0020000 k( 419) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0020000 k( 420) = ( 0.4000000 -0.4000000 -0.3000000), wk = 0.0020000 k( 421) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0020000 k( 422) = ( 0.4000000 -0.4000000 -0.1000000), wk = 0.0020000 k( 423) = ( 0.4000000 -0.3000000 -0.0000000), wk = 0.0020000 k( 424) = ( 0.4000000 -0.3000000 0.1000000), wk = 0.0020000 k( 425) = ( 0.4000000 -0.3000000 0.2000000), wk = 0.0020000 k( 426) = ( 0.4000000 -0.3000000 0.3000000), wk = 0.0020000 k( 427) = ( 0.4000000 -0.3000000 0.4000000), wk = 0.0020000 k( 428) = ( 0.4000000 -0.3000000 -0.5000000), wk = 0.0020000 k( 429) = ( 0.4000000 -0.3000000 -0.4000000), wk = 0.0020000 k( 430) = ( 0.4000000 -0.3000000 -0.3000000), wk = 0.0020000 k( 431) = ( 0.4000000 -0.3000000 -0.2000000), wk = 0.0020000 k( 432) = ( 0.4000000 -0.3000000 -0.1000000), wk = 0.0020000 k( 433) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0020000 k( 434) = ( 0.4000000 -0.2000000 0.1000000), wk = 0.0020000 k( 435) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0020000 k( 436) = ( 0.4000000 -0.2000000 0.3000000), wk = 0.0020000 k( 437) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0020000 k( 438) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0020000 k( 439) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0020000 k( 440) = ( 0.4000000 -0.2000000 -0.3000000), wk = 0.0020000 k( 441) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0020000 k( 442) = ( 0.4000000 -0.2000000 -0.1000000), wk = 0.0020000 k( 443) = ( 0.4000000 -0.1000000 -0.0000000), wk = 0.0020000 k( 444) = ( 0.4000000 -0.1000000 0.1000000), wk = 0.0020000 k( 445) = ( 0.4000000 -0.1000000 0.2000000), wk = 0.0020000 k( 446) = ( 0.4000000 -0.1000000 0.3000000), wk = 0.0020000 k( 447) = ( 0.4000000 -0.1000000 0.4000000), wk = 0.0020000 k( 448) = ( 0.4000000 -0.1000000 -0.5000000), wk = 0.0020000 k( 449) = ( 0.4000000 -0.1000000 -0.4000000), wk = 0.0020000 k( 450) = ( 0.4000000 -0.1000000 -0.3000000), wk = 0.0020000 k( 451) = ( 0.4000000 -0.1000000 -0.2000000), wk = 0.0020000 k( 452) = ( 0.4000000 -0.1000000 -0.1000000), wk = 0.0020000 k( 453) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0010000 k( 454) = ( -0.5000000 0.0000000 0.1000000), wk = 0.0020000 k( 455) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0020000 k( 456) = ( -0.5000000 0.0000000 0.3000000), wk = 0.0020000 k( 457) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0020000 k( 458) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0010000 k( 459) = ( -0.5000000 0.1000000 0.0000000), wk = 0.0020000 k( 460) = ( -0.5000000 0.1000000 0.1000000), wk = 0.0020000 k( 461) = ( -0.5000000 0.1000000 0.2000000), wk = 0.0020000 k( 462) = ( -0.5000000 0.1000000 0.3000000), wk = 0.0020000 k( 463) = ( -0.5000000 0.1000000 0.4000000), wk = 0.0020000 k( 464) = ( -0.5000000 0.1000000 -0.5000000), wk = 0.0020000 k( 465) = ( -0.5000000 0.1000000 -0.4000000), wk = 0.0020000 k( 466) = ( -0.5000000 0.1000000 -0.3000000), wk = 0.0020000 k( 467) = ( -0.5000000 0.1000000 -0.2000000), wk = 0.0020000 k( 468) = ( -0.5000000 0.1000000 -0.1000000), wk = 0.0020000 k( 469) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0020000 k( 470) = ( -0.5000000 0.2000000 0.1000000), wk = 0.0020000 k( 471) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0020000 k( 472) = ( -0.5000000 0.2000000 0.3000000), wk = 0.0020000 k( 473) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0020000 k( 474) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0020000 k( 475) = ( -0.5000000 0.2000000 -0.4000000), wk = 0.0020000 k( 476) = ( -0.5000000 0.2000000 -0.3000000), wk = 0.0020000 k( 477) = ( -0.5000000 0.2000000 -0.2000000), wk = 0.0020000 k( 478) = ( -0.5000000 0.2000000 -0.1000000), wk = 0.0020000 k( 479) = ( -0.5000000 0.3000000 0.0000000), wk = 0.0020000 k( 480) = ( -0.5000000 0.3000000 0.1000000), wk = 0.0020000 k( 481) = ( -0.5000000 0.3000000 0.2000000), wk = 0.0020000 k( 482) = ( -0.5000000 0.3000000 0.3000000), wk = 0.0020000 k( 483) = ( -0.5000000 0.3000000 0.4000000), wk = 0.0020000 k( 484) = ( -0.5000000 0.3000000 -0.5000000), wk = 0.0020000 k( 485) = ( -0.5000000 0.3000000 -0.4000000), wk = 0.0020000 k( 486) = ( -0.5000000 0.3000000 -0.3000000), wk = 0.0020000 k( 487) = ( -0.5000000 0.3000000 -0.2000000), wk = 0.0020000 k( 488) = ( -0.5000000 0.3000000 -0.1000000), wk = 0.0020000 k( 489) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0020000 k( 490) = ( -0.5000000 0.4000000 0.1000000), wk = 0.0020000 k( 491) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0020000 k( 492) = ( -0.5000000 0.4000000 0.3000000), wk = 0.0020000 k( 493) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0020000 k( 494) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0020000 k( 495) = ( -0.5000000 0.4000000 -0.4000000), wk = 0.0020000 k( 496) = ( -0.5000000 0.4000000 -0.3000000), wk = 0.0020000 k( 497) = ( -0.5000000 0.4000000 -0.2000000), wk = 0.0020000 k( 498) = ( -0.5000000 0.4000000 -0.1000000), wk = 0.0020000 k( 499) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0010000 k( 500) = ( -0.5000000 -0.5000000 0.1000000), wk = 0.0020000 k( 501) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0020000 k( 502) = ( -0.5000000 -0.5000000 0.3000000), wk = 0.0020000 k( 503) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0020000 k( 504) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0010000 Dense grid: 13413 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 5901 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 50, 22) NL pseudopotentials 0.02 Mb ( 25, 48) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.00 Mb ( 422) G-vector shells 0.00 Mb ( 329) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 50, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 48, 2, 22) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 13.99946, renormalised to 14.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 39.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 18.4 secs total energy = -93.42948111 Ry Harris-Foulkes estimate = -93.55675662 Ry estimated scf accuracy < 0.32069881 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.29E-03, avg # of iterations = 2.1 total cpu time spent up to now is 27.7 secs total energy = -93.49977471 Ry Harris-Foulkes estimate = -93.53805010 Ry estimated scf accuracy < 0.13991514 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.99E-04, avg # of iterations = 1.0 total cpu time spent up to now is 35.6 secs total energy = -93.52080058 Ry Harris-Foulkes estimate = -93.52143904 Ry estimated scf accuracy < 0.01657539 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 2.0 total cpu time spent up to now is 44.4 secs total energy = -93.52204622 Ry Harris-Foulkes estimate = -93.52191277 Ry estimated scf accuracy < 0.00452873 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-05, avg # of iterations = 3.3 total cpu time spent up to now is 54.9 secs total energy = -93.52240353 Ry Harris-Foulkes estimate = -93.52241976 Ry estimated scf accuracy < 0.00006524 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.66E-07, avg # of iterations = 3.9 total cpu time spent up to now is 68.3 secs total energy = -93.52243529 Ry Harris-Foulkes estimate = -93.52245768 Ry estimated scf accuracy < 0.00004254 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-07, avg # of iterations = 3.0 total cpu time spent up to now is 78.6 secs total energy = -93.52244062 Ry Harris-Foulkes estimate = -93.52244459 Ry estimated scf accuracy < 0.00000829 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.92E-08, avg # of iterations = 2.2 total cpu time spent up to now is 87.9 secs total energy = -93.52244245 Ry Harris-Foulkes estimate = -93.52244426 Ry estimated scf accuracy < 0.00000629 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 1.2 total cpu time spent up to now is 95.9 secs total energy = -93.52244333 Ry Harris-Foulkes estimate = -93.52244323 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.19E-10, avg # of iterations = 3.0 total cpu time spent up to now is 108.4 secs total energy = -93.52244327 Ry Harris-Foulkes estimate = -93.52244344 Ry estimated scf accuracy < 0.00000063 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.19E-10, avg # of iterations = 3.0 total cpu time spent up to now is 119.7 secs total energy = -93.52244326 Ry Harris-Foulkes estimate = -93.52244331 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.19E-10, avg # of iterations = 1.8 total cpu time spent up to now is 128.3 secs total energy = -93.52244327 Ry Harris-Foulkes estimate = -93.52244327 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.23E-11, avg # of iterations = 3.0 total cpu time spent up to now is 139.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 725 PWs) bands (ev): -9.6188 -9.6188 7.1439 7.1439 7.2292 7.2292 7.2538 7.2538 9.4992 9.4992 9.5568 9.5568 9.6361 9.6361 10.0784 10.0784 10.0850 10.0850 11.7861 11.7861 27.0164 27.0164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1235 ( 733 PWs) bands (ev): -9.5270 -9.5270 6.5529 6.5529 6.8589 6.8589 6.9398 6.9398 9.6140 9.6140 9.6692 9.6692 9.7522 9.7522 10.4032 10.4032 10.4178 10.4178 12.4057 12.4057 25.6991 25.6991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2470 ( 736 PWs) bands (ev): -9.2764 -9.2764 5.2625 5.2625 6.2685 6.2685 6.3511 6.3511 9.8604 9.8604 9.9084 9.9084 9.9872 9.9872 11.1170 11.1170 11.1354 11.1354 13.6828 13.6828 23.5504 23.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3705 ( 752 PWs) bands (ev): -8.9435 -8.9435 4.0227 4.0227 5.7247 5.7247 5.8093 5.8093 10.1607 10.1607 10.2148 10.2148 10.3041 10.3041 11.8468 11.8468 11.8683 11.8683 14.8968 14.8968 21.6575 21.6575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4940 ( 748 PWs) bands (ev): -8.6511 -8.6511 3.1447 3.1447 5.3631 5.3631 5.4493 5.4493 10.4123 10.4123 10.4803 10.4803 10.6461 10.6461 12.3790 12.3790 12.4075 12.4075 15.5951 15.5951 20.4998 20.4998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6175 ( 742 PWs) bands (ev): -8.5328 -8.5328 2.8258 2.8258 5.2377 5.2377 5.3241 5.3241 10.5111 10.5111 10.5827 10.5827 10.8132 10.8132 12.5759 12.5759 12.6080 12.6080 15.7471 15.7471 20.1734 20.1734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8192 0.8192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1163-0.0417 ( 733 PWs) bands (ev): -9.5270 -9.5270 6.5529 6.5529 6.8589 6.8589 6.9398 6.9398 9.6140 9.6140 9.6692 9.6692 9.7522 9.7522 10.4032 10.4032 10.4178 10.4178 12.4057 12.4057 25.6991 25.6991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1163 0.0818 ( 732 PWs) bands (ev): -9.4996 -9.4996 6.1983 6.1983 6.9464 6.9464 7.0172 7.0172 9.4414 9.4414 9.8280 9.8280 9.9003 9.9003 10.1271 10.1271 10.5503 10.5503 12.7054 12.7054 25.7351 25.7351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1163 0.2053 ( 736 PWs) bands (ev): -9.3090 -9.3090 5.3214 5.3214 6.4979 6.4979 6.5723 6.5723 9.4787 9.4787 10.0368 10.0368 10.1420 10.1420 10.5312 10.5312 11.0398 11.0398 13.8113 13.8113 24.2547 24.2547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1163 0.3288 ( 740 PWs) bands (ev): -9.0118 -9.0118 4.3257 4.3257 5.8412 5.8412 6.0314 6.0314 9.7214 9.7214 10.2802 10.2802 10.4117 10.4117 11.2193 11.2193 11.7211 11.7211 15.0266 15.0266 22.3093 22.3093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1163 0.4523 ( 743 PWs) bands (ev): -8.7113 -8.7113 3.4696 3.4696 5.3898 5.3898 5.5841 5.5841 10.0776 10.0776 10.4901 10.4901 10.6645 10.6645 11.8946 11.8946 12.2059 12.2059 15.9519 15.9519 20.8058 20.8058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1163-0.6592 ( 743 PWs) bands (ev): -8.5344 -8.5344 3.0116 3.0116 5.2065 5.2065 5.3322 5.3322 10.4084 10.4084 10.5554 10.5554 10.7789 10.7789 12.3136 12.3136 12.4033 12.4033 16.3377 16.3377 20.1328 20.1328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9825 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1163-0.5357 ( 739 PWs) bands (ev): -8.5690 -8.5690 3.0972 3.0972 5.2719 5.2719 5.3331 5.3331 10.4170 10.4170 10.4936 10.4936 10.7458 10.7458 12.0479 12.0479 12.5866 12.5866 16.2549 16.2549 20.2494 20.2494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1163-0.4122 ( 743 PWs) bands (ev): -8.7972 -8.7972 3.7060 3.7060 5.5013 5.5013 5.6545 5.6545 10.1671 10.1671 10.2545 10.2545 10.6188 10.6188 11.5017 11.5017 12.3749 12.3749 15.6476 15.6476 21.1920 21.1920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1163-0.2887 ( 742 PWs) bands (ev): -9.1102 -9.1102 4.6711 4.6711 5.9084 5.9084 6.1920 6.1920 9.8880 9.8880 10.0119 10.0119 10.3364 10.3364 10.8422 10.8422 11.8214 11.8214 14.5358 14.5358 22.8686 22.8686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3491 0.3491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1163-0.1652 ( 735 PWs) bands (ev): -9.3834 -9.3834 5.7432 5.7432 6.4261 6.4261 6.7412 6.7412 9.6769 9.6769 9.8268 9.8268 10.0050 10.0050 10.3757 10.3757 11.0855 11.0855 13.2726 13.2726 24.6309 24.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2325-0.0834 ( 736 PWs) bands (ev): -9.2764 -9.2764 5.2625 5.2625 6.2685 6.2685 6.3511 6.3511 9.8604 9.8604 9.9084 9.9084 9.9872 9.9872 11.1170 11.1170 11.1354 11.1354 13.6828 13.6828 23.5504 23.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2325 0.0401 ( 736 PWs) bands (ev): -9.3090 -9.3090 5.3214 5.3214 6.4979 6.4979 6.5723 6.5723 9.4787 9.4787 10.0368 10.0368 10.1420 10.1420 10.5312 10.5312 11.0398 11.0398 13.8113 13.8113 24.2547 24.2547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2325 0.1636 ( 731 PWs) bands (ev): -9.1982 -9.1982 4.8368 4.8368 6.5475 6.5475 6.6301 6.6301 9.1452 9.1452 10.2259 10.2259 10.3580 10.3580 10.4380 10.4380 10.9322 10.9322 14.6802 14.6802 24.4119 24.4119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2325 0.2871 ( 736 PWs) bands (ev): -8.9787 -8.9787 4.2817 4.2817 6.1504 6.1504 6.2474 6.2474 9.1754 9.1754 10.3894 10.3894 10.5985 10.5985 10.7544 10.7544 11.2919 11.2919 15.6962 15.6962 23.1324 23.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2325 0.4106 ( 741 PWs) bands (ev): -8.7255 -8.7255 3.8083 3.8083 5.4880 5.4880 5.8331 5.8331 9.4920 9.4920 10.5888 10.5888 10.7608 10.7608 11.2790 11.2790 11.7029 11.7029 16.6598 16.6598 21.3334 21.3334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2325-0.7010 ( 736 PWs) bands (ev): -8.5371 -8.5371 3.4865 3.4865 5.0570 5.0570 5.5015 5.5015 9.9349 9.9349 10.6287 10.6287 10.7987 10.7987 11.8110 11.8110 11.8964 11.8964 17.4421 17.4421 20.1618 20.1618 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 0.9295 0.9295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2325-0.5775 ( 736 PWs) bands (ev): -8.4977 -8.4977 3.4052 3.4052 4.9892 4.9892 5.3371 5.3371 10.3350 10.3350 10.5077 10.5077 10.7001 10.7001 11.5884 11.5884 12.3839 12.3839 17.6572 17.6572 19.9331 19.9331 occupation numbers 1.0000 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 0.2325-0.4539 ( 742 PWs) bands (ev): -8.6264 -8.6264 3.6133 3.6133 5.2565 5.2565 5.3673 5.3673 10.2821 10.2821 10.4115 10.4115 10.6650 10.6650 11.1751 11.1751 12.5676 12.5676 16.9462 16.9462 20.8254 20.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2325-0.3304 ( 736 PWs) bands (ev): -8.8636 -8.8636 4.0653 4.0653 5.5715 5.5715 5.7485 5.7485 10.0468 10.0468 10.2870 10.2870 10.5251 10.5251 10.8484 10.8484 12.3606 12.3606 15.7600 15.7600 22.1142 22.1142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2538 0.2538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2325-0.2069 ( 742 PWs) bands (ev): -9.1102 -9.1102 4.6711 4.6711 5.9084 5.9084 6.1920 6.1920 9.8880 9.8880 10.0119 10.0119 10.3364 10.3364 10.8422 10.8422 11.8214 11.8214 14.5358 14.5358 22.8686 22.8686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3491 0.3491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3488-0.1251 ( 752 PWs) bands (ev): -8.9435 -8.9435 4.0227 4.0227 5.7247 5.7247 5.8093 5.8093 10.1607 10.1607 10.2148 10.2148 10.3041 10.3041 11.8468 11.8468 11.8683 11.8683 14.8968 14.8968 21.6575 21.6575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3488-0.0016 ( 740 PWs) bands (ev): -9.0118 -9.0118 4.3257 4.3257 5.8412 5.8412 6.0314 6.0314 9.7214 9.7214 10.2802 10.2802 10.4117 10.4117 11.2193 11.2193 11.7211 11.7211 15.0266 15.0266 22.3093 22.3093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3488 0.1219 ( 736 PWs) bands (ev): -8.9787 -8.9787 4.2817 4.2817 6.1504 6.1504 6.2474 6.2474 9.1754 9.1754 10.3894 10.3894 10.5985 10.5985 10.7544 10.7544 11.2919 11.2919 15.6962 15.6962 23.1324 23.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3488 0.2454 ( 729 PWs) bands (ev): -8.8564 -8.8564 4.0470 4.0470 6.2589 6.2589 6.3517 6.3517 8.7871 8.7871 10.3729 10.3729 10.7116 10.7116 10.7920 10.7920 11.1324 11.1324 16.4002 16.4002 22.4224 22.4224 occupation numbers 1.0000 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 0.9557 0.9557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3488 0.3689 ( 739 PWs) bands (ev): -8.6884 -8.6884 3.8872 3.8872 5.9205 5.9205 6.0580 6.0580 8.8869 8.8869 10.5926 10.5926 10.8111 10.8111 10.8972 10.8972 11.2655 11.2655 17.0799 17.0799 21.2692 21.2692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8414 0.8414 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3488-0.7427 ( 740 PWs) bands (ev): -8.5376 -8.5376 3.8972 3.8972 5.1897 5.1897 5.7508 5.7508 9.3241 9.3241 10.7203 10.7203 10.8454 10.8454 11.2712 11.2712 11.3563 11.3563 17.9055 17.9055 20.4492 20.4492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.2990 0.2990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3488-0.6192 ( 731 PWs) bands (ev): -8.4636 -8.4636 3.9987 3.9987 4.6311 4.6311 5.4924 5.4924 9.8651 9.8651 10.6282 10.6282 10.7759 10.7759 11.2470 11.2470 11.8833 11.8833 18.9392 18.9392 19.7963 19.7963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9860 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3488-0.4957 ( 732 PWs) bands (ev): -8.4977 -8.4977 3.7875 3.7875 4.7828 4.7828 5.3568 5.3568 10.3326 10.3326 10.4589 10.4589 10.6792 10.6792 11.0940 11.0940 12.3757 12.3757 18.4286 18.4286 20.3786 20.3786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3488-0.3721 ( 742 PWs) bands (ev): -8.6264 -8.6264 3.6133 3.6133 5.2565 5.2565 5.3673 5.3673 10.2821 10.2821 10.4115 10.4115 10.6650 10.6650 11.1751 11.1751 12.5676 12.5676 16.9462 16.9462 20.8254 20.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3488-0.2486 ( 743 PWs) bands (ev): -8.7972 -8.7972 3.7060 3.7060 5.5013 5.5013 5.6545 5.6545 10.1671 10.1671 10.2545 10.2545 10.6188 10.6188 11.5017 11.5017 12.3749 12.3749 15.6476 15.6476 21.1920 21.1920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4650-0.1668 ( 748 PWs) bands (ev): -8.6511 -8.6511 3.1447 3.1447 5.3631 5.3631 5.4493 5.4493 10.4123 10.4123 10.4803 10.4803 10.6461 10.6461 12.3790 12.3790 12.4075 12.4075 15.5951 15.5951 20.4998 20.4998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4650-0.0433 ( 743 PWs) bands (ev): -8.7113 -8.7113 3.4696 3.4696 5.3898 5.3898 5.5841 5.5841 10.0776 10.0776 10.4901 10.4901 10.6645 10.6645 11.8946 11.8946 12.2059 12.2059 15.9519 15.9519 20.8058 20.8058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4650 0.0802 ( 741 PWs) bands (ev): -8.7255 -8.7255 3.8083 3.8083 5.4880 5.4880 5.8331 5.8331 9.4920 9.4920 10.5888 10.5888 10.7608 10.7608 11.2790 11.2790 11.7029 11.7029 16.6598 16.6598 21.3334 21.3334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4650 0.2037 ( 739 PWs) bands (ev): -8.6884 -8.6884 3.8872 3.8872 5.9205 5.9205 6.0580 6.0580 8.8869 8.8869 10.5926 10.5926 10.8111 10.8111 10.8972 10.8972 11.2655 11.2655 17.0799 17.0799 21.2692 21.2692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8414 0.8414 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4650 0.3272 ( 739 PWs) bands (ev): -8.6157 -8.6157 3.8664 3.8664 6.1214 6.1214 6.2221 6.2221 8.5076 8.5076 10.4898 10.4898 10.8132 10.8132 10.9064 10.9064 11.0761 11.0761 17.2678 17.2678 20.6047 20.6047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8189 0.8189 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4650-0.7844 ( 737 PWs) bands (ev): -8.5357 -8.5357 3.9370 3.9370 5.7994 5.7994 5.9894 5.9894 8.7178 8.7178 10.7100 10.7100 10.8112 10.8112 10.9074 10.9074 11.0588 11.0588 17.6285 17.6285 20.2533 20.2533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8400 0.8400 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4650-0.6609 ( 740 PWs) bands (ev): -8.4782 -8.4782 4.1330 4.1330 4.9900 4.9900 5.7352 5.7352 9.2653 9.2653 10.7404 10.7404 10.8477 10.8477 11.0935 11.0935 11.2701 11.2701 18.3555 18.3555 20.2232 20.2232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.2644 0.2644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4650-0.5374 ( 731 PWs) bands (ev): -8.4636 -8.4636 3.9987 3.9987 4.6311 4.6311 5.4924 5.4924 9.8651 9.8651 10.6282 10.6282 10.7759 10.7759 11.2470 11.2470 11.8833 11.8833 18.9392 18.9392 19.7963 19.7963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9860 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4650-0.4139 ( 736 PWs) bands (ev): -8.4977 -8.4977 3.4052 3.4052 4.9892 4.9892 5.3371 5.3371 10.3350 10.3350 10.5077 10.5077 10.7001 10.7001 11.5884 11.5884 12.3839 12.3839 17.6572 17.6572 19.9331 19.9331 occupation numbers 1.0000 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 0.4650-0.2904 ( 739 PWs) bands (ev): -8.5690 -8.5690 3.0972 3.0972 5.2719 5.2719 5.3331 5.3331 10.4170 10.4170 10.4936 10.4936 10.7458 10.7458 12.0479 12.0479 12.5866 12.5866 16.2549 16.2549 20.2494 20.2494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5813 0.2086 ( 742 PWs) bands (ev): -8.5328 -8.5328 2.8258 2.8258 5.2377 5.2377 5.3241 5.3241 10.5111 10.5111 10.5827 10.5827 10.8132 10.8132 12.5759 12.5759 12.6080 12.6080 15.7471 15.7471 20.1734 20.1734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8192 0.8192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5813 0.3321 ( 743 PWs) bands (ev): -8.5344 -8.5344 3.0116 3.0116 5.2065 5.2065 5.3322 5.3322 10.4084 10.4084 10.5554 10.5554 10.7789 10.7789 12.3136 12.3136 12.4033 12.4033 16.3377 16.3377 20.1328 20.1328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9825 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5813 0.4556 ( 736 PWs) bands (ev): -8.5371 -8.5371 3.4865 3.4865 5.0570 5.0570 5.5015 5.5015 9.9349 9.9349 10.6287 10.6287 10.7987 10.7987 11.8110 11.8110 11.8964 11.8964 17.4421 17.4421 20.1618 20.1618 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 0.9295 0.9295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5813 0.5791 ( 740 PWs) bands (ev): -8.5376 -8.5376 3.8972 3.8972 5.1897 5.1897 5.7508 5.7508 9.3241 9.3241 10.7203 10.7203 10.8454 10.8454 11.2712 11.2712 11.3563 11.3563 17.9055 17.9055 20.4492 20.4492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.2990 0.2990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5813 0.7026 ( 737 PWs) bands (ev): -8.5357 -8.5357 3.9370 3.9370 5.7994 5.7994 5.9894 5.9894 8.7178 8.7178 10.7100 10.7100 10.8112 10.8112 10.9074 10.9074 11.0588 11.0588 17.6285 17.6285 20.2533 20.2533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8400 0.8400 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5813-0.4090 ( 740 PWs) bands (ev): -8.5346 -8.5346 3.9075 3.9075 6.0866 6.0866 6.1902 6.1902 8.4030 8.4030 10.5340 10.5340 10.7981 10.7981 10.9144 10.9144 10.9744 10.9744 17.4213 17.4213 20.1371 20.1371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9324 0.9324 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0593-0.0417 ( 733 PWs) bands (ev): -9.5270 -9.5270 6.5529 6.5529 6.8589 6.8589 6.9398 6.9398 9.6140 9.6140 9.6692 9.6692 9.7522 9.7522 10.4032 10.4032 10.4178 10.4178 12.4057 12.4057 25.6991 25.6991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0593 0.0818 ( 732 PWs) bands (ev): -9.4996 -9.4996 6.1983 6.1983 6.9464 6.9464 7.0172 7.0172 9.4414 9.4414 9.8280 9.8280 9.9003 9.9003 10.1271 10.1271 10.5503 10.5503 12.7054 12.7054 25.7351 25.7351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0593 0.2053 ( 736 PWs) bands (ev): -9.3090 -9.3090 5.3214 5.3214 6.4979 6.4979 6.5723 6.5723 9.4787 9.4787 10.0368 10.0368 10.1420 10.1420 10.5312 10.5312 11.0398 11.0398 13.8113 13.8113 24.2547 24.2547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0593 0.3288 ( 740 PWs) bands (ev): -9.0118 -9.0118 4.3257 4.3257 5.8412 5.8412 6.0314 6.0314 9.7214 9.7214 10.2802 10.2802 10.4117 10.4117 11.2193 11.2193 11.7211 11.7211 15.0266 15.0266 22.3093 22.3093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0593 0.4523 ( 743 PWs) bands (ev): -8.7113 -8.7113 3.4696 3.4696 5.3898 5.3898 5.5841 5.5841 10.0776 10.0776 10.4901 10.4901 10.6645 10.6645 11.8946 11.8946 12.2059 12.2059 15.9519 15.9519 20.8058 20.8058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0593-0.6592 ( 743 PWs) bands (ev): -8.5344 -8.5344 3.0116 3.0116 5.2065 5.2065 5.3322 5.3322 10.4084 10.4084 10.5554 10.5554 10.7789 10.7789 12.3136 12.3136 12.4033 12.4033 16.3377 16.3377 20.1328 20.1328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9825 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0593-0.5357 ( 739 PWs) bands (ev): -8.5690 -8.5690 3.0972 3.0972 5.2719 5.2719 5.3331 5.3331 10.4170 10.4170 10.4936 10.4936 10.7458 10.7458 12.0479 12.0479 12.5866 12.5866 16.2549 16.2549 20.2494 20.2494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0593-0.4122 ( 743 PWs) bands (ev): -8.7972 -8.7972 3.7060 3.7060 5.5013 5.5013 5.6545 5.6545 10.1671 10.1671 10.2545 10.2545 10.6188 10.6188 11.5017 11.5017 12.3749 12.3749 15.6476 15.6476 21.1920 21.1920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0593-0.2887 ( 742 PWs) bands (ev): -9.1102 -9.1102 4.6711 4.6711 5.9084 5.9084 6.1920 6.1920 9.8880 9.8880 10.0119 10.0119 10.3364 10.3364 10.8422 10.8422 11.8214 11.8214 14.5358 14.5358 22.8686 22.8686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3491 0.3491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0593-0.1652 ( 735 PWs) bands (ev): -9.3834 -9.3834 5.7432 5.7432 6.4261 6.4261 6.7412 6.7412 9.6769 9.6769 9.8268 9.8268 10.0050 10.0050 10.3757 10.3757 11.0855 11.0855 13.2726 13.2726 24.6309 24.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0570-0.0834 ( 732 PWs) bands (ev): -9.4996 -9.4996 6.1983 6.1983 6.9464 6.9464 7.0172 7.0172 9.4414 9.4414 9.8280 9.8280 9.9003 9.9003 10.1271 10.1271 10.5503 10.5503 12.7054 12.7054 25.7351 25.7351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0570 0.0401 ( 737 PWs) bands (ev): -9.5302 -9.5302 6.4738 6.4738 6.9334 6.9334 6.9549 6.9549 9.6399 9.6399 9.6751 9.6751 9.7441 9.7441 10.3985 10.3985 10.4068 10.4068 12.3880 12.3880 25.5499 25.5499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0570 0.1636 ( 742 PWs) bands (ev): -9.3895 -9.3895 5.7082 5.7082 6.4960 6.4960 6.7185 6.7185 9.7214 9.7214 9.8119 9.8119 9.9992 9.9992 10.3691 10.3691 11.0747 11.0747 13.2546 13.2546 24.5260 24.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0570 0.2871 ( 746 PWs) bands (ev): -9.1179 -9.1179 4.6729 4.6729 5.9793 5.9793 6.1317 6.1317 9.9273 9.9273 10.0058 10.0058 10.3046 10.3046 10.8482 10.8482 11.8044 11.8044 14.5310 14.5310 22.8713 22.8713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2573 0.2573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0570 0.4106 ( 748 PWs) bands (ev): -8.8044 -8.8044 3.7177 3.7177 5.5741 5.5741 5.5825 5.5825 10.2092 10.2092 10.2639 10.2639 10.5544 10.5544 11.5142 11.5142 12.3517 12.3517 15.6510 15.6510 21.2249 21.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0570-0.7010 ( 743 PWs) bands (ev): -8.5732 -8.5732 3.1024 3.1024 5.2419 5.2419 5.3675 5.3675 10.4549 10.4549 10.4850 10.4850 10.7084 10.7084 12.0619 12.0619 12.5621 12.5621 16.2547 16.2547 20.2692 20.2692 occupation numbers 1.0000 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 = 0.1000 0.0570-0.5775 ( 737 PWs) bands (ev): -8.5342 -8.5342 3.0047 3.0047 5.1604 5.1604 5.3897 5.3897 10.3384 10.3384 10.6077 10.6077 10.8039 10.8039 12.3292 12.3292 12.3835 12.3835 16.3306 16.3306 20.1132 20.1132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9000 0.9000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0570-0.4539 ( 745 PWs) bands (ev): -8.7078 -8.7078 3.4535 3.4535 5.3476 5.3476 5.6427 5.6427 10.0205 10.0205 10.5406 10.5406 10.6818 10.6818 11.8863 11.8863 12.2162 12.2162 15.9442 15.9442 20.7580 20.7580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0570-0.3304 ( 740 PWs) bands (ev): -9.0075 -9.0075 4.3108 4.3108 5.7971 5.7971 6.0891 6.0891 9.6918 9.6918 10.3162 10.3162 10.4050 10.4050 11.2234 11.2234 11.7231 11.7231 15.0249 15.0249 22.2677 22.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0570-0.2069 ( 737 PWs) bands (ev): -9.3062 -9.3062 5.3196 5.3196 6.4443 6.4443 6.6260 6.6260 9.4664 9.4664 10.0547 10.0547 10.1190 10.1190 10.5457 10.5457 11.0389 11.0389 13.8165 13.8165 24.2550 24.2550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.1251 ( 736 PWs) bands (ev): -9.3090 -9.3090 5.3214 5.3214 6.4979 6.4979 6.5723 6.5723 9.4787 9.4787 10.0368 10.0368 10.1420 10.1420 10.5312 10.5312 11.0398 11.0398 13.8113 13.8113 24.2547 24.2547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0016 ( 742 PWs) bands (ev): -9.3895 -9.3895 5.7082 5.7082 6.4960 6.4960 6.7185 6.7185 9.7214 9.7214 9.8119 9.8119 9.9992 9.9992 10.3691 10.3691 11.0747 11.0747 13.2546 13.2546 24.5260 24.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.1219 ( 739 PWs) bands (ev): -9.3151 -9.3151 5.2944 5.2944 6.4785 6.4785 6.6399 6.6399 9.4911 9.4911 10.0608 10.0608 10.1232 10.1232 10.5214 10.5214 11.0239 11.0239 13.7991 13.7991 24.1034 24.1034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.2454 ( 736 PWs) bands (ev): -9.1082 -9.1082 4.6171 4.6171 6.1207 6.1207 6.2711 6.2711 9.5237 9.5237 10.2878 10.2878 10.3718 10.3718 10.6027 10.6027 11.5291 11.5291 14.8885 14.8885 23.2745 23.2745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.3689 ( 736 PWs) bands (ev): -8.8357 -8.8357 3.9632 3.9632 5.6280 5.6280 5.7658 5.7658 9.7624 9.7624 10.4435 10.4435 10.6135 10.6135 11.0210 11.0210 12.0717 12.0717 16.0272 16.0272 21.8368 21.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.7427 ( 734 PWs) bands (ev): -8.5992 -8.5992 3.4605 3.4605 5.1977 5.1977 5.4630 5.4630 10.0948 10.0948 10.5415 10.5415 10.7358 10.7358 11.5535 11.5535 12.3158 12.3158 16.9330 16.9330 20.4799 20.4799 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.6192 ( 738 PWs) bands (ev): -8.5021 -8.5021 3.2590 3.2590 5.0433 5.0433 5.3638 5.3638 10.3217 10.3217 10.4890 10.4890 10.7925 10.7925 11.8508 11.8508 12.3077 12.3077 17.3015 17.3015 19.9292 19.9292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9540 0.9540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.4957 ( 740 PWs) bands (ev): -8.5916 -8.5916 3.4414 3.4414 5.1807 5.1807 5.4868 5.4868 10.0410 10.0410 10.5871 10.5871 10.7623 10.7623 11.5445 11.5445 12.3360 12.3360 16.9381 16.9381 20.3943 20.3943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.3721 ( 745 PWs) bands (ev): -8.8242 -8.8242 3.9454 3.9454 5.5676 5.5676 5.8240 5.8240 9.7270 9.7270 10.4582 10.4582 10.6412 10.6412 11.0243 11.0243 12.0937 12.0937 16.0268 16.0268 21.7551 21.7551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.2486 ( 740 PWs) bands (ev): -9.0977 -9.0977 4.6226 4.6226 6.0675 6.0675 6.2956 6.2956 9.4985 9.4985 10.2954 10.2954 10.3702 10.3702 10.6183 10.6183 11.5508 11.5508 14.8954 14.8954 23.3584 23.3584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2895-0.1668 ( 740 PWs) bands (ev): -9.0118 -9.0118 4.3257 4.3257 5.8412 5.8412 6.0314 6.0314 9.7214 9.7214 10.2802 10.2802 10.4117 10.4117 11.2193 11.2193 11.7211 11.7211 15.0266 15.0266 22.3093 22.3093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2895-0.0433 ( 746 PWs) bands (ev): -9.1179 -9.1179 4.6729 4.6729 5.9793 5.9793 6.1317 6.1317 9.9273 9.9273 10.0058 10.0058 10.3046 10.3046 10.8482 10.8482 11.8044 11.8044 14.5310 14.5310 22.8713 22.8713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2573 0.2573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2895 0.0802 ( 736 PWs) bands (ev): -9.1082 -9.1082 4.6171 4.6171 6.1207 6.1207 6.2711 6.2711 9.5237 9.5237 10.2878 10.2878 10.3718 10.3718 10.6027 10.6027 11.5291 11.5291 14.8885 14.8885 23.2745 23.2745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2895 0.2037 ( 737 PWs) bands (ev): -8.9864 -8.9864 4.2746 4.2746 6.1002 6.1002 6.3307 6.3307 9.1840 9.1840 10.3955 10.3955 10.5749 10.5749 10.7553 10.7553 11.2750 11.2750 15.6930 15.6930 22.9488 22.9488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2895 0.3272 ( 737 PWs) bands (ev): -8.7939 -8.7939 3.9694 3.9694 5.8730 5.8730 5.9503 5.9503 9.2409 9.2409 10.5253 10.5253 10.7293 10.7293 10.8434 10.8434 11.5521 11.5521 16.5876 16.5876 22.2135 22.2135 occupation numbers 1.0000 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 0.3304 0.3304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2895-0.7844 ( 739 PWs) bands (ev): -8.6007 -8.6007 3.8121 3.8121 5.3217 5.3217 5.6080 5.6080 9.5712 9.5712 10.6150 10.6150 10.8195 10.8195 11.0877 11.0877 11.8039 11.8039 17.5339 17.5339 20.9112 20.9112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7404 0.7404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2895-0.6609 ( 733 PWs) bands (ev): -8.4837 -8.4837 3.7760 3.7760 4.8751 4.8751 5.4080 5.4080 9.9945 9.9945 10.4959 10.4959 10.8335 10.8335 11.3677 11.3677 11.9223 11.9223 18.4609 18.4609 19.9040 19.9040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5051 0.5051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2895-0.5374 ( 730 PWs) bands (ev): -8.4936 -8.4936 3.7408 3.7408 4.8918 4.8918 5.3358 5.3358 10.2328 10.2328 10.4071 10.4071 10.7778 10.7778 11.2090 11.2090 12.2115 12.2115 18.4009 18.4009 20.0286 20.0286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9839 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2895-0.4139 ( 743 PWs) bands (ev): -8.6265 -8.6265 3.7591 3.7591 5.2990 5.2990 5.4071 5.4071 9.9782 9.9782 10.5670 10.5670 10.6850 10.6850 10.9973 10.9973 12.3316 12.3316 17.2463 17.2463 21.3774 21.3775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2895-0.2904 ( 745 PWs) bands (ev): -8.8256 -8.8256 3.9575 3.9575 5.5927 5.5927 5.7839 5.7839 9.7465 9.7465 10.4341 10.4341 10.6454 10.6454 11.0197 11.0197 12.0962 12.0962 16.0298 16.0298 21.8193 21.8193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4057-0.2086 ( 743 PWs) bands (ev): -8.7113 -8.7113 3.4696 3.4696 5.3898 5.3898 5.5841 5.5841 10.0776 10.0776 10.4901 10.4901 10.6645 10.6645 11.8946 11.8946 12.2059 12.2059 15.9519 15.9519 20.8058 20.8058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4057-0.0850 ( 748 PWs) bands (ev): -8.8044 -8.8044 3.7177 3.7177 5.5741 5.5741 5.5825 5.5825 10.2092 10.2092 10.2639 10.2639 10.5544 10.5544 11.5142 11.5142 12.3517 12.3517 15.6510 15.6510 21.2249 21.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4057 0.0385 ( 736 PWs) bands (ev): -8.8357 -8.8357 3.9632 3.9632 5.6280 5.6280 5.7658 5.7658 9.7624 9.7624 10.4435 10.4435 10.6135 10.6135 11.0210 11.0210 12.0717 12.0717 16.0272 16.0272 21.8368 21.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4057 0.1620 ( 737 PWs) bands (ev): -8.7939 -8.7939 3.9694 3.9694 5.8730 5.8730 5.9503 5.9503 9.2409 9.2409 10.5253 10.5253 10.7293 10.7293 10.8434 10.8434 11.5521 11.5521 16.5876 16.5876 22.2135 22.2135 occupation numbers 1.0000 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 0.3304 0.3304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4057 0.2855 ( 735 PWs) bands (ev): -8.6954 -8.6954 3.8890 3.8890 5.8505 5.8505 6.1517 6.1517 8.8882 8.8882 10.5833 10.5833 10.7967 10.7967 10.9002 10.9002 11.2547 11.2547 17.0731 17.0731 21.2865 21.2865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9385 0.9385 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4057-0.8261 ( 744 PWs) bands (ev): -8.5773 -8.5773 3.9145 3.9145 5.7022 5.7022 5.7950 5.7950 9.0231 9.0231 10.6571 10.6571 10.8300 10.8300 10.9147 10.9147 11.3112 11.3112 17.6335 17.6335 20.6455 20.6455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5686 0.5686 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4057-0.7026 ( 733 PWs) bands (ev): -8.4841 -8.4841 4.1051 4.1051 5.0697 5.0697 5.5250 5.5250 9.4615 9.4615 10.6455 10.6455 10.8535 10.8535 11.0035 11.0035 11.4647 11.4647 18.4604 18.4604 20.3225 20.3225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1904 0.1904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4057-0.5791 ( 732 PWs) bands (ev): -8.4515 -8.4515 4.3105 4.3105 4.4721 4.4721 5.3760 5.3760 9.9639 9.9639 10.4927 10.4927 10.8234 10.8234 11.0668 11.0668 11.8290 11.8290 19.4432 19.4432 19.9888 19.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6824 0.6824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4057-0.4556 ( 734 PWs) bands (ev): -8.4925 -8.4925 3.7536 3.7536 4.8863 4.8863 5.3214 5.3214 10.2486 10.2486 10.4197 10.4197 10.7451 10.7451 11.2099 11.2099 12.2182 12.2182 18.4116 18.4116 20.1001 20.1001 occupation numbers 1.0000 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 = 0.1000 0.4057-0.3321 ( 737 PWs) bands (ev): -8.5919 -8.5919 3.4574 3.4574 5.2152 5.2152 5.4284 5.4284 10.0870 10.0870 10.5534 10.5534 10.7417 10.7417 11.5442 11.5442 12.3429 12.3429 16.9466 16.9466 20.4572 20.4572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6405 0.1668 ( 743 PWs) bands (ev): -8.5344 -8.5344 3.0116 3.0116 5.2065 5.2065 5.3322 5.3322 10.4084 10.4084 10.5554 10.5554 10.7789 10.7789 12.3136 12.3136 12.4033 12.4033 16.3377 16.3377 20.1328 20.1328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9825 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6405 0.2904 ( 743 PWs) bands (ev): -8.5732 -8.5732 3.1024 3.1024 5.2419 5.2419 5.3675 5.3675 10.4549 10.4549 10.4850 10.4850 10.7084 10.7084 12.0619 12.0619 12.5621 12.5621 16.2547 16.2547 20.2692 20.2692 occupation numbers 1.0000 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 = 0.1000-0.6405 0.4139 ( 734 PWs) bands (ev): -8.5992 -8.5992 3.4605 3.4605 5.1977 5.1977 5.4630 5.4630 10.0948 10.0948 10.5415 10.5415 10.7358 10.7358 11.5535 11.5535 12.3158 12.3158 16.9330 16.9330 20.4799 20.4799 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6405 0.5374 ( 739 PWs) bands (ev): -8.6007 -8.6007 3.8121 3.8121 5.3217 5.3217 5.6080 5.6080 9.5712 9.5712 10.6150 10.6150 10.8195 10.8195 11.0877 11.0877 11.8039 11.8039 17.5339 17.5339 20.9112 20.9112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7404 0.7404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6405 0.6609 ( 744 PWs) bands (ev): -8.5773 -8.5773 3.9145 3.9145 5.7022 5.7022 5.7950 5.7950 9.0231 9.0231 10.6571 10.6571 10.8300 10.8300 10.9147 10.9147 11.3112 11.3112 17.6335 17.6335 20.6455 20.6455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5686 0.5686 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6405-0.4507 ( 735 PWs) bands (ev): -8.5396 -8.5396 3.9394 3.9394 5.7203 5.7203 6.0857 6.0857 8.7098 8.7098 10.6988 10.6988 10.8130 10.8130 10.9078 10.9078 11.0547 11.0547 17.6187 17.6187 20.2849 20.2849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8214 0.8214 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6405-0.3272 ( 735 PWs) bands (ev): -8.5032 -8.5032 4.0204 4.0204 5.6459 5.6459 5.7301 5.7301 8.9399 8.9399 10.7331 10.7331 10.7909 10.7909 10.9078 10.9078 11.1424 11.1424 17.9307 17.9307 20.1770 20.1770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9588 0.9588 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6405-0.2037 ( 734 PWs) bands (ev): -8.4808 -8.4808 4.1049 4.1049 5.0604 5.0604 5.5253 5.5253 9.4579 9.4579 10.6720 10.6720 10.8392 10.8392 10.9953 10.9953 11.4778 11.4778 18.5026 18.5026 20.2688 20.2688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4021 0.4021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6405-0.0802 ( 735 PWs) bands (ev): -8.4792 -8.4792 3.7851 3.7851 4.8656 4.8656 5.3929 5.3929 9.9892 9.9892 10.5493 10.5493 10.7881 10.7881 11.3597 11.3597 11.9451 11.9451 18.5188 18.5188 19.8888 19.8888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9664 0.9664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6405 0.0433 ( 732 PWs) bands (ev): -8.4990 -8.4990 3.2671 3.2671 5.0771 5.0771 5.3075 5.3075 10.3553 10.3553 10.5103 10.5103 10.7349 10.7349 11.8410 11.8410 12.3322 12.3322 17.3211 17.3211 19.9447 19.9447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5243 0.1251 ( 739 PWs) bands (ev): -8.5690 -8.5690 3.0972 3.0972 5.2719 5.2719 5.3331 5.3331 10.4170 10.4170 10.4936 10.4936 10.7458 10.7458 12.0479 12.0479 12.5866 12.5866 16.2549 16.2549 20.2494 20.2494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5243 0.2486 ( 737 PWs) bands (ev): -8.5342 -8.5342 3.0047 3.0047 5.1604 5.1604 5.3897 5.3897 10.3384 10.3384 10.6077 10.6077 10.8039 10.8039 12.3292 12.3292 12.3835 12.3835 16.3306 16.3306 20.1132 20.1132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9000 0.9000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5243 0.3721 ( 738 PWs) bands (ev): -8.5021 -8.5021 3.2590 3.2590 5.0433 5.0433 5.3638 5.3638 10.3217 10.3217 10.4890 10.4890 10.7925 10.7925 11.8508 11.8508 12.3077 12.3077 17.3015 17.3015 19.9292 19.9292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9540 0.9540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5243 0.4957 ( 733 PWs) bands (ev): -8.4837 -8.4837 3.7760 3.7760 4.8751 4.8751 5.4080 5.4080 9.9945 9.9945 10.4959 10.4959 10.8335 10.8335 11.3677 11.3677 11.9223 11.9223 18.4609 18.4609 19.9040 19.9040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5051 0.5051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5243 0.6192 ( 733 PWs) bands (ev): -8.4841 -8.4841 4.1051 4.1051 5.0697 5.0697 5.5250 5.5250 9.4615 9.4615 10.6455 10.6455 10.8535 10.8535 11.0035 11.0035 11.4647 11.4647 18.4604 18.4604 20.3225 20.3225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1904 0.1904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5243-0.4924 ( 735 PWs) bands (ev): -8.5032 -8.5032 4.0204 4.0204 5.6459 5.6459 5.7301 5.7301 8.9399 8.9399 10.7331 10.7331 10.7909 10.7909 10.9078 10.9078 11.1424 11.1424 17.9307 17.9307 20.1770 20.1770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9588 0.9588 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5243-0.3689 ( 741 PWs) bands (ev): -8.5356 -8.5356 3.9302 3.9302 5.7259 5.7259 6.0805 6.0805 8.7018 8.7018 10.7225 10.7225 10.8085 10.8085 10.9092 10.9092 11.0578 11.0578 17.6420 17.6420 20.2061 20.2061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.8647 0.8647 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5243-0.2454 ( 739 PWs) bands (ev): -8.5700 -8.5700 3.9027 3.9027 5.7105 5.7105 5.7814 5.7814 9.0109 9.0109 10.6809 10.6809 10.8351 10.8351 10.9148 10.9148 11.3238 11.3238 17.6665 17.6665 20.5318 20.5318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4752 0.4752 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5243-0.1219 ( 734 PWs) bands (ev): -8.5922 -8.5922 3.8070 3.8070 5.3146 5.3146 5.5978 5.5978 9.5607 9.5607 10.6520 10.6520 10.8012 10.8012 11.0895 11.0895 11.8272 11.8272 17.5616 17.5616 20.8633 20.8633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9162 0.9162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5243 0.0016 ( 737 PWs) bands (ev): -8.5919 -8.5919 3.4574 3.4574 5.2152 5.2152 5.4284 5.4284 10.0870 10.0870 10.5534 10.5534 10.7417 10.7417 11.5442 11.5442 12.3429 12.3429 16.9466 16.9466 20.4572 20.4572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4080 0.0834 ( 743 PWs) bands (ev): -8.7972 -8.7972 3.7060 3.7060 5.5013 5.5013 5.6545 5.6545 10.1671 10.1671 10.2545 10.2545 10.6188 10.6188 11.5017 11.5017 12.3749 12.3749 15.6476 15.6476 21.1920 21.1920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4080 0.2069 ( 745 PWs) bands (ev): -8.7078 -8.7078 3.4535 3.4535 5.3476 5.3476 5.6427 5.6427 10.0205 10.0205 10.5406 10.5406 10.6818 10.6818 11.8863 11.8863 12.2162 12.2162 15.9442 15.9442 20.7580 20.7580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4080 0.3304 ( 740 PWs) bands (ev): -8.5916 -8.5916 3.4414 3.4414 5.1807 5.1807 5.4868 5.4868 10.0410 10.0410 10.5871 10.5871 10.7623 10.7623 11.5445 11.5445 12.3360 12.3360 16.9381 16.9381 20.3943 20.3943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4080 0.4539 ( 730 PWs) bands (ev): -8.4936 -8.4936 3.7408 3.7408 4.8918 4.8918 5.3358 5.3358 10.2328 10.2328 10.4071 10.4071 10.7778 10.7778 11.2090 11.2090 12.2115 12.2115 18.4009 18.4009 20.0286 20.0286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9839 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4080 0.5775 ( 732 PWs) bands (ev): -8.4515 -8.4515 4.3105 4.3105 4.4721 4.4721 5.3760 5.3760 9.9639 9.9639 10.4927 10.4927 10.8234 10.8234 11.0668 11.0668 11.8290 11.8290 19.4432 19.4432 19.9888 19.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6824 0.6824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4080-0.5341 ( 734 PWs) bands (ev): -8.4808 -8.4808 4.1049 4.1049 5.0604 5.0604 5.5253 5.5253 9.4579 9.4579 10.6720 10.6720 10.8392 10.8392 10.9953 10.9953 11.4778 11.4778 18.5026 18.5026 20.2688 20.2688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4021 0.4021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4080-0.4106 ( 739 PWs) bands (ev): -8.5700 -8.5700 3.9027 3.9027 5.7105 5.7105 5.7814 5.7814 9.0109 9.0109 10.6809 10.6809 10.8351 10.8351 10.9148 10.9148 11.3238 11.3238 17.6665 17.6665 20.5318 20.5318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4752 0.4752 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4080-0.2871 ( 741 PWs) bands (ev): -8.6851 -8.6851 3.8742 3.8742 5.8553 5.8553 6.1386 6.1386 8.8675 8.8675 10.6084 10.6084 10.8127 10.8127 10.9033 10.9033 11.2681 11.2681 17.0907 17.0907 21.1631 21.1631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8251 0.8251 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4080-0.1636 ( 736 PWs) bands (ev): -8.7826 -8.7826 3.9601 3.9601 5.8544 5.8544 5.9521 5.9521 9.2197 9.2197 10.5466 10.5466 10.7242 10.7242 10.8648 10.8648 11.5726 11.5726 16.5953 16.5953 22.1337 22.1337 occupation numbers 1.0000 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 0.0924 0.0924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4080-0.0401 ( 745 PWs) bands (ev): -8.8256 -8.8256 3.9575 3.9575 5.5927 5.5927 5.7839 5.7839 9.7465 9.7465 10.4341 10.4341 10.6454 10.6454 11.0197 11.0197 12.0962 12.0962 16.0298 16.0298 21.8193 21.8193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2918 0.0417 ( 742 PWs) bands (ev): -9.1102 -9.1102 4.6711 4.6711 5.9084 5.9084 6.1920 6.1920 9.8880 9.8880 10.0119 10.0119 10.3364 10.3364 10.8422 10.8422 11.8214 11.8214 14.5358 14.5358 22.8686 22.8686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3491 0.3491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2918 0.1652 ( 740 PWs) bands (ev): -9.0075 -9.0075 4.3108 4.3108 5.7971 5.7971 6.0891 6.0891 9.6918 9.6918 10.3162 10.3162 10.4050 10.4050 11.2234 11.2234 11.7231 11.7231 15.0249 15.0249 22.2677 22.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2918 0.2887 ( 745 PWs) bands (ev): -8.8242 -8.8242 3.9454 3.9454 5.5676 5.5676 5.8240 5.8240 9.7270 9.7270 10.4582 10.4582 10.6412 10.6412 11.0243 11.0243 12.0937 12.0937 16.0268 16.0268 21.7551 21.7551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2918 0.4122 ( 743 PWs) bands (ev): -8.6265 -8.6265 3.7591 3.7591 5.2990 5.2990 5.4071 5.4071 9.9782 9.9782 10.5670 10.5670 10.6850 10.6850 10.9973 10.9973 12.3316 12.3316 17.2463 17.2463 21.3774 21.3774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2918 0.5357 ( 734 PWs) bands (ev): -8.4925 -8.4925 3.7536 3.7536 4.8863 4.8863 5.3214 5.3214 10.2486 10.2486 10.4197 10.4197 10.7451 10.7451 11.2099 11.2099 12.2182 12.2182 18.4116 18.4116 20.1001 20.1001 occupation numbers 1.0000 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 = 0.1000-0.2918-0.5758 ( 735 PWs) bands (ev): -8.4792 -8.4792 3.7851 3.7851 4.8656 4.8656 5.3929 5.3929 9.9892 9.9892 10.5493 10.5493 10.7881 10.7881 11.3597 11.3597 11.9451 11.9451 18.5188 18.5188 19.8888 19.8888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9664 0.9664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2918-0.4523 ( 734 PWs) bands (ev): -8.5922 -8.5922 3.8070 3.8070 5.3146 5.3146 5.5978 5.5978 9.5607 9.5607 10.6520 10.6520 10.8012 10.8012 11.0895 11.0895 11.8272 11.8272 17.5616 17.5616 20.8633 20.8633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9162 0.9162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2918-0.3288 ( 736 PWs) bands (ev): -8.7826 -8.7826 3.9601 3.9601 5.8544 5.8544 5.9521 5.9521 9.2197 9.2197 10.5466 10.5466 10.7242 10.7242 10.8648 10.8648 11.5726 11.5726 16.5953 16.5953 22.1337 22.1337 occupation numbers 1.0000 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 0.0924 0.0924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2918-0.2053 ( 738 PWs) bands (ev): -8.9745 -8.9745 4.2710 4.2710 6.0919 6.0919 6.3146 6.3146 9.1576 9.1576 10.4048 10.4048 10.5853 10.5853 10.7717 10.7717 11.2958 11.2958 15.6972 15.6972 23.0159 23.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2918-0.0818 ( 740 PWs) bands (ev): -9.0977 -9.0977 4.6226 4.6226 6.0675 6.0675 6.2956 6.2956 9.4985 9.4985 10.2954 10.2954 10.3702 10.3702 10.6183 10.6183 11.5508 11.5508 14.8954 14.8954 23.3584 23.3584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1755-0.0000 ( 735 PWs) bands (ev): -9.3834 -9.3834 5.7432 5.7432 6.4261 6.4261 6.7412 6.7412 9.6769 9.6769 9.8268 9.8268 10.0050 10.0050 10.3757 10.3757 11.0855 11.0855 13.2726 13.2726 24.6309 24.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1755 0.1235 ( 737 PWs) bands (ev): -9.3062 -9.3062 5.3196 5.3196 6.4443 6.4443 6.6260 6.6260 9.4664 9.4664 10.0547 10.0547 10.1190 10.1190 10.5457 10.5457 11.0389 11.0389 13.8165 13.8165 24.2550 24.2550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1755 0.2470 ( 740 PWs) bands (ev): -9.0977 -9.0977 4.6226 4.6226 6.0675 6.0675 6.2956 6.2956 9.4985 9.4985 10.2954 10.2954 10.3702 10.3702 10.6183 10.6183 11.5508 11.5508 14.8954 14.8954 23.3584 23.3584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1755 0.3705 ( 745 PWs) bands (ev): -8.8256 -8.8256 3.9575 3.9575 5.5927 5.5927 5.7839 5.7839 9.7465 9.7465 10.4341 10.4341 10.6454 10.6454 11.0197 11.0197 12.0962 12.0962 16.0298 16.0298 21.8193 21.8193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1755 0.4940 ( 737 PWs) bands (ev): -8.5919 -8.5919 3.4574 3.4574 5.2152 5.2152 5.4284 5.4284 10.0870 10.0870 10.5534 10.5534 10.7417 10.7417 11.5442 11.5442 12.3429 12.3429 16.9466 16.9466 20.4572 20.4572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1755-0.6175 ( 732 PWs) bands (ev): -8.4990 -8.4990 3.2671 3.2671 5.0771 5.0771 5.3075 5.3075 10.3553 10.3553 10.5103 10.5103 10.7349 10.7349 11.8410 11.8410 12.3322 12.3322 17.3211 17.3211 19.9447 19.9447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1755-0.4940 ( 737 PWs) bands (ev): -8.5919 -8.5919 3.4574 3.4574 5.2152 5.2152 5.4284 5.4284 10.0870 10.0870 10.5534 10.5534 10.7417 10.7417 11.5442 11.5442 12.3429 12.3429 16.9466 16.9466 20.4572 20.4572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1755-0.3705 ( 745 PWs) bands (ev): -8.8256 -8.8256 3.9575 3.9575 5.5927 5.5927 5.7839 5.7839 9.7465 9.7465 10.4341 10.4341 10.6454 10.6454 11.0197 11.0197 12.0962 12.0962 16.0298 16.0298 21.8193 21.8193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1755-0.2470 ( 740 PWs) bands (ev): -9.0977 -9.0977 4.6226 4.6226 6.0675 6.0675 6.2956 6.2956 9.4985 9.4985 10.2954 10.2954 10.3702 10.3702 10.6183 10.6183 11.5508 11.5508 14.8954 14.8954 23.3584 23.3584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1755-0.1235 ( 737 PWs) bands (ev): -9.3062 -9.3062 5.3196 5.3196 6.4443 6.4443 6.6260 6.6260 9.4664 9.4664 10.0547 10.0547 10.1190 10.1190 10.5457 10.5457 11.0389 11.0389 13.8165 13.8165 24.2550 24.2550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1186-0.0834 ( 736 PWs) bands (ev): -9.2764 -9.2764 5.2625 5.2625 6.2685 6.2685 6.3511 6.3511 9.8604 9.8604 9.9084 9.9084 9.9872 9.9872 11.1170 11.1170 11.1354 11.1354 13.6828 13.6828 23.5504 23.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1186 0.0401 ( 736 PWs) bands (ev): -9.3090 -9.3090 5.3214 5.3214 6.4979 6.4979 6.5723 6.5723 9.4787 9.4787 10.0368 10.0368 10.1420 10.1420 10.5312 10.5312 11.0398 11.0398 13.8113 13.8113 24.2547 24.2547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1186 0.1636 ( 731 PWs) bands (ev): -9.1982 -9.1982 4.8368 4.8368 6.5475 6.5475 6.6301 6.6301 9.1452 9.1452 10.2259 10.2259 10.3580 10.3580 10.4380 10.4380 10.9322 10.9322 14.6802 14.6802 24.4119 24.4119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1186 0.2871 ( 736 PWs) bands (ev): -8.9787 -8.9787 4.2817 4.2817 6.1504 6.1504 6.2474 6.2474 9.1754 9.1754 10.3894 10.3894 10.5985 10.5985 10.7544 10.7544 11.2919 11.2919 15.6962 15.6962 23.1324 23.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1186 0.4106 ( 741 PWs) bands (ev): -8.7255 -8.7255 3.8083 3.8083 5.4880 5.4880 5.8331 5.8331 9.4920 9.4920 10.5888 10.5888 10.7608 10.7608 11.2790 11.2790 11.7029 11.7029 16.6598 16.6598 21.3334 21.3334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1186-0.7010 ( 736 PWs) bands (ev): -8.5371 -8.5371 3.4865 3.4865 5.0570 5.0570 5.5015 5.5015 9.9349 9.9349 10.6287 10.6287 10.7987 10.7987 11.8110 11.8110 11.8964 11.8964 17.4421 17.4421 20.1618 20.1618 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 0.9295 0.9295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1186-0.5775 ( 736 PWs) bands (ev): -8.4977 -8.4977 3.4052 3.4052 4.9892 4.9892 5.3371 5.3371 10.3350 10.3350 10.5077 10.5077 10.7001 10.7001 11.5884 11.5884 12.3839 12.3839 17.6572 17.6572 19.9331 19.9331 occupation numbers 1.0000 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 = 0.2000-0.1186-0.4539 ( 742 PWs) bands (ev): -8.6264 -8.6264 3.6133 3.6133 5.2565 5.2565 5.3673 5.3673 10.2821 10.2821 10.4115 10.4115 10.6650 10.6650 11.1751 11.1751 12.5676 12.5676 16.9462 16.9462 20.8254 20.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1186-0.3304 ( 736 PWs) bands (ev): -8.8636 -8.8636 4.0653 4.0653 5.5715 5.5715 5.7485 5.7485 10.0468 10.0468 10.2870 10.2870 10.5251 10.5251 10.8484 10.8484 12.3606 12.3606 15.7600 15.7600 22.1142 22.1142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2538 0.2538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1186-0.2069 ( 742 PWs) bands (ev): -9.1102 -9.1102 4.6711 4.6711 5.9084 5.9084 6.1920 6.1920 9.8880 9.8880 10.0119 10.0119 10.3364 10.3364 10.8422 10.8422 11.8214 11.8214 14.5358 14.5358 22.8686 22.8686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3491 0.3491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0023-0.1251 ( 736 PWs) bands (ev): -9.3090 -9.3090 5.3214 5.3214 6.4979 6.4979 6.5723 6.5723 9.4787 9.4787 10.0368 10.0368 10.1420 10.1420 10.5312 10.5312 11.0398 11.0398 13.8113 13.8113 24.2547 24.2547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0023-0.0016 ( 742 PWs) bands (ev): -9.3895 -9.3895 5.7082 5.7082 6.4960 6.4960 6.7185 6.7185 9.7214 9.7214 9.8119 9.8119 9.9992 9.9992 10.3691 10.3691 11.0747 11.0747 13.2546 13.2546 24.5260 24.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0023 0.1219 ( 739 PWs) bands (ev): -9.3151 -9.3151 5.2944 5.2944 6.4785 6.4785 6.6399 6.6399 9.4911 9.4911 10.0608 10.0608 10.1232 10.1232 10.5214 10.5214 11.0239 11.0239 13.7991 13.7991 24.1034 24.1034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0023 0.2454 ( 736 PWs) bands (ev): -9.1082 -9.1082 4.6171 4.6171 6.1207 6.1207 6.2711 6.2711 9.5237 9.5237 10.2878 10.2878 10.3718 10.3718 10.6027 10.6027 11.5291 11.5291 14.8885 14.8885 23.2745 23.2745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0023 0.3689 ( 736 PWs) bands (ev): -8.8357 -8.8357 3.9632 3.9632 5.6280 5.6280 5.7658 5.7658 9.7624 9.7624 10.4435 10.4435 10.6135 10.6135 11.0210 11.0210 12.0717 12.0717 16.0272 16.0272 21.8368 21.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0023-0.7427 ( 734 PWs) bands (ev): -8.5992 -8.5992 3.4605 3.4605 5.1977 5.1977 5.4630 5.4630 10.0948 10.0948 10.5415 10.5415 10.7358 10.7358 11.5535 11.5535 12.3158 12.3158 16.9330 16.9330 20.4799 20.4799 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0023-0.6192 ( 738 PWs) bands (ev): -8.5021 -8.5021 3.2590 3.2590 5.0433 5.0433 5.3638 5.3638 10.3217 10.3217 10.4890 10.4890 10.7925 10.7925 11.8508 11.8508 12.3077 12.3077 17.3015 17.3015 19.9292 19.9292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9540 0.9540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0023-0.4957 ( 740 PWs) bands (ev): -8.5916 -8.5916 3.4414 3.4414 5.1807 5.1807 5.4868 5.4868 10.0410 10.0410 10.5871 10.5871 10.7623 10.7623 11.5445 11.5445 12.3360 12.3360 16.9381 16.9381 20.3943 20.3943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0023-0.3721 ( 745 PWs) bands (ev): -8.8242 -8.8242 3.9454 3.9454 5.5676 5.5676 5.8240 5.8240 9.7270 9.7270 10.4582 10.4582 10.6412 10.6412 11.0243 11.0243 12.0937 12.0937 16.0268 16.0268 21.7551 21.7551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0023-0.2486 ( 740 PWs) bands (ev): -9.0977 -9.0977 4.6226 4.6226 6.0675 6.0675 6.2956 6.2956 9.4985 9.4985 10.2954 10.2954 10.3702 10.3702 10.6183 10.6183 11.5508 11.5508 14.8954 14.8954 23.3584 23.3584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1139-0.1668 ( 731 PWs) bands (ev): -9.1982 -9.1982 4.8368 4.8368 6.5475 6.5475 6.6301 6.6301 9.1452 9.1452 10.2259 10.2259 10.3580 10.3580 10.4380 10.4380 10.9322 10.9322 14.6802 14.6802 24.4119 24.4119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1139-0.0433 ( 739 PWs) bands (ev): -9.3151 -9.3151 5.2944 5.2944 6.4785 6.4785 6.6399 6.6399 9.4911 9.4911 10.0608 10.0608 10.1232 10.1232 10.5214 10.5214 11.0239 11.0239 13.7991 13.7991 24.1034 24.1034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1139 0.0802 ( 733 PWs) bands (ev): -9.2887 -9.2887 5.1891 5.1891 6.3620 6.3620 6.3741 6.3741 9.8820 9.8820 9.9136 9.9136 9.9822 9.9822 11.1013 11.1013 11.1165 11.1165 13.6560 13.6560 23.3686 23.3686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1139 0.2037 ( 740 PWs) bands (ev): -9.1269 -9.1269 4.6294 4.6294 5.9909 5.9909 6.1995 6.1995 9.9194 9.9194 10.0227 10.0227 10.3049 10.3049 10.8239 10.8239 11.7971 11.7971 14.5213 14.5213 22.7073 22.7073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6733 0.6733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1139 0.3272 ( 738 PWs) bands (ev): -8.8815 -8.8815 4.0600 4.0600 5.6533 5.6533 5.7165 5.7165 10.0772 10.0772 10.3014 10.3014 10.4877 10.4877 10.8177 10.8177 12.3311 12.3311 15.7618 15.7618 22.0400 22.0400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7647 0.7647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1139-0.7844 ( 742 PWs) bands (ev): -8.6409 -8.6409 3.6226 3.6226 5.2081 5.2081 5.4441 5.4441 10.3140 10.3140 10.4051 10.4051 10.6207 10.6207 11.1690 11.1690 12.5383 12.5383 16.9410 16.9410 20.8891 20.8891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1139-0.6609 ( 737 PWs) bands (ev): -8.5050 -8.5050 3.4019 3.4019 4.9434 4.9434 5.4126 5.4126 10.2694 10.2694 10.5460 10.5460 10.7198 10.7198 11.5899 11.5899 12.3615 12.3615 17.6421 17.6421 19.9396 19.9396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1139-0.5374 ( 740 PWs) bands (ev): -8.5366 -8.5366 3.4631 3.4631 5.0215 5.0215 5.5737 5.5737 9.8761 9.8761 10.6734 10.6734 10.8251 10.8251 11.8144 11.8144 11.8828 11.8828 17.4497 17.4497 20.0503 20.0503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6545 0.6545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1139-0.4139 ( 737 PWs) bands (ev): -8.7206 -8.7206 3.7824 3.7824 5.4479 5.4479 5.9029 5.9029 9.4550 9.4550 10.6265 10.6265 10.7700 10.7700 11.2785 11.2785 11.7062 11.7062 16.6624 16.6624 21.1861 21.1861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1139-0.2904 ( 738 PWs) bands (ev): -8.9745 -8.9745 4.2710 4.2710 6.0919 6.0919 6.3146 6.3146 9.1576 9.1576 10.4048 10.4048 10.5853 10.5853 10.7717 10.7717 11.2958 11.2958 15.6972 15.6972 23.0159 23.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2302-0.2086 ( 736 PWs) bands (ev): -8.9787 -8.9787 4.2817 4.2817 6.1504 6.1504 6.2474 6.2474 9.1754 9.1754 10.3894 10.3894 10.5985 10.5985 10.7544 10.7544 11.2919 11.2919 15.6962 15.6962 23.1324 23.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2302-0.0850 ( 736 PWs) bands (ev): -9.1082 -9.1082 4.6171 4.6171 6.1207 6.1207 6.2711 6.2711 9.5237 9.5237 10.2878 10.2878 10.3718 10.3718 10.6027 10.6027 11.5291 11.5291 14.8885 14.8885 23.2745 23.2745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2302 0.0385 ( 740 PWs) bands (ev): -9.1269 -9.1269 4.6294 4.6294 5.9909 5.9909 6.1995 6.1995 9.9194 9.9194 10.0227 10.0227 10.3049 10.3049 10.8239 10.8239 11.7971 11.7971 14.5213 14.5213 22.7073 22.7073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6733 0.6733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2302 0.1620 ( 739 PWs) bands (ev): -9.0286 -9.0286 4.2783 4.2783 5.8640 5.8640 6.1154 6.1154 9.7246 9.7246 10.2953 10.2953 10.3891 10.3891 11.2021 11.2021 11.6955 11.6955 15.0188 15.0188 22.1236 22.1236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2302 0.2855 ( 739 PWs) bands (ev): -8.8463 -8.8463 3.9353 3.9353 5.6202 5.6202 5.8405 5.8405 9.7594 9.7594 10.4476 10.4476 10.5993 10.5993 11.0043 11.0043 12.0639 12.0639 16.0332 16.0332 21.6507 21.6507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2302-0.8261 ( 737 PWs) bands (ev): -8.6452 -8.6452 3.7612 3.7612 5.2749 5.2749 5.4801 5.4801 10.0008 10.0008 10.5197 10.5197 10.6945 10.6945 10.9726 10.9726 12.3025 12.3025 17.2407 17.2407 21.3241 21.3241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2302-0.7026 ( 737 PWs) bands (ev): -8.5043 -8.5043 3.7474 3.7474 4.8613 4.8613 5.3911 5.3911 10.2503 10.2503 10.3629 10.3629 10.7851 10.7851 11.2048 11.2048 12.1923 12.1923 18.3578 18.3578 20.1411 20.1411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9728 0.9728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2302-0.5791 ( 732 PWs) bands (ev): -8.4834 -8.4834 3.7604 3.7604 4.8491 4.8491 5.4577 5.4577 9.9429 9.9429 10.5503 10.5503 10.8360 10.8360 11.3616 11.3616 11.9245 11.9245 18.5277 18.5277 19.7571 19.7571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4586 0.4586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2302-0.4556 ( 738 PWs) bands (ev): -8.5919 -8.5919 3.7886 3.7886 5.2829 5.2829 5.6575 5.6575 9.5368 9.5368 10.6630 10.6630 10.8210 10.8210 11.0881 11.0881 11.8207 11.8207 17.5678 17.5678 20.7027 20.7027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7189 0.7189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2302-0.3321 ( 736 PWs) bands (ev): -8.7826 -8.7826 3.9601 3.9601 5.8544 5.8544 5.9521 5.9521 9.2197 9.2197 10.5466 10.5466 10.7242 10.7242 10.8648 10.8648 11.5726 11.5726 16.5953 16.5953 22.1337 22.1337 occupation numbers 1.0000 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 0.0924 0.0924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2503 ( 741 PWs) bands (ev): -8.7255 -8.7255 3.8083 3.8083 5.4880 5.4880 5.8331 5.8331 9.4920 9.4920 10.5888 10.5888 10.7608 10.7608 11.2790 11.2790 11.7029 11.7029 16.6598 16.6598 21.3334 21.3334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.1268 ( 736 PWs) bands (ev): -8.8357 -8.8357 3.9632 3.9632 5.6280 5.6280 5.7658 5.7658 9.7624 9.7624 10.4435 10.4435 10.6135 10.6135 11.0210 11.0210 12.0717 12.0717 16.0272 16.0272 21.8368 21.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0033 ( 738 PWs) bands (ev): -8.8815 -8.8815 4.0600 4.0600 5.6533 5.6533 5.7165 5.7165 10.0772 10.0772 10.3014 10.3014 10.4877 10.4877 10.8177 10.8177 12.3311 12.3311 15.7618 15.7618 22.0400 22.0400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7647 0.7647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1203 ( 739 PWs) bands (ev): -8.8463 -8.8463 3.9353 3.9353 5.6202 5.6202 5.8405 5.8405 9.7594 9.7594 10.4476 10.4476 10.5993 10.5993 11.0043 11.0043 12.0639 12.0639 16.0332 16.0332 21.6507 21.6507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2438 ( 736 PWs) bands (ev): -8.7432 -8.7432 3.7846 3.7846 5.4786 5.4786 5.9290 5.9290 9.4879 9.4879 10.5895 10.5895 10.7305 10.7305 11.2697 11.2697 11.6782 11.6782 16.6693 16.6693 21.1730 21.1730 occupation numbers 1.0000 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 0.0000 0.0000 k = 0.2000 0.3464-0.8678 ( 736 PWs) bands (ev): -8.6107 -8.6107 3.7983 3.7983 5.2938 5.2938 5.6859 5.6859 9.5625 9.5625 10.6189 10.6189 10.7943 10.7943 11.0810 11.0810 11.8002 11.8002 17.5511 17.5511 20.8070 20.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9479 0.9479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7443 ( 738 PWs) bands (ev): -8.4990 -8.4990 4.0159 4.0159 5.0198 5.0198 5.3244 5.3244 9.8795 9.8795 10.4692 10.4692 10.8384 10.8384 10.9890 10.9890 11.8194 11.8194 18.6128 18.6128 20.5372 20.5372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4162 0.4162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.6208 ( 733 PWs) bands (ev): -8.4515 -8.4515 4.2672 4.2672 4.6980 4.6980 5.2162 5.2162 10.1801 10.1801 10.2500 10.2500 10.8501 10.8501 11.0184 11.0184 11.7577 11.7577 19.4720 19.4720 19.9499 19.9499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2312 0.2312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.4973 ( 740 PWs) bands (ev): -8.4872 -8.4872 4.0142 4.0142 5.0352 5.0352 5.2765 5.2765 9.8665 9.8665 10.5138 10.5138 10.8314 10.8314 10.9942 10.9942 11.8365 11.8365 18.6952 18.6952 20.3598 20.3598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5429 0.5429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.3738 ( 734 PWs) bands (ev): -8.5922 -8.5922 3.8070 3.8070 5.3146 5.3146 5.5978 5.5978 9.5607 9.5607 10.6520 10.6520 10.8012 10.8012 11.0895 11.0895 11.8272 11.8272 17.5616 17.5616 20.8633 20.8633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9162 0.9162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6998 0.1251 ( 736 PWs) bands (ev): -8.5371 -8.5371 3.4865 3.4865 5.0570 5.0570 5.5015 5.5015 9.9349 9.9349 10.6287 10.6287 10.7987 10.7987 11.8110 11.8110 11.8964 11.8964 17.4421 17.4421 20.1618 20.1618 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 0.9295 0.9295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6998 0.2486 ( 734 PWs) bands (ev): -8.5992 -8.5992 3.4605 3.4605 5.1977 5.1977 5.4630 5.4630 10.0948 10.0948 10.5415 10.5415 10.7358 10.7358 11.5535 11.5535 12.3158 12.3158 16.9330 16.9330 20.4799 20.4799 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6998 0.3721 ( 742 PWs) bands (ev): -8.6409 -8.6409 3.6226 3.6226 5.2081 5.2081 5.4441 5.4441 10.3140 10.3140 10.4051 10.4051 10.6207 10.6207 11.1690 11.1690 12.5383 12.5383 16.9410 16.9410 20.8891 20.8891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6998 0.4957 ( 737 PWs) bands (ev): -8.6452 -8.6452 3.7612 3.7612 5.2749 5.2749 5.4801 5.4801 10.0008 10.0008 10.5197 10.5197 10.6945 10.6945 10.9726 10.9726 12.3025 12.3025 17.2407 17.2407 21.3241 21.3241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6998 0.6192 ( 736 PWs) bands (ev): -8.6107 -8.6107 3.7983 3.7983 5.2938 5.2938 5.6859 5.6859 9.5625 9.5625 10.6189 10.6189 10.7943 10.7943 11.0810 11.0810 11.8002 11.8002 17.5511 17.5511 20.8070 20.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9479 0.9479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6998-0.4924 ( 739 PWs) bands (ev): -8.5517 -8.5517 3.8889 3.8889 5.1529 5.1529 5.8497 5.8497 9.3068 9.3068 10.7156 10.7156 10.8248 10.8248 11.2676 11.2676 11.3413 11.3413 17.9008 17.9008 20.4589 20.4589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.6588 0.6588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6998-0.3689 ( 735 PWs) bands (ev): -8.4912 -8.4912 4.1025 4.1025 5.0178 5.0178 5.6082 5.6082 9.4445 9.4445 10.6507 10.6507 10.8434 10.8434 10.9942 10.9942 11.4652 11.4652 18.4606 18.4606 20.3593 20.3593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3293 0.3293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6998-0.2454 ( 736 PWs) bands (ev): -8.4516 -8.4516 4.3660 4.3660 4.9422 4.9422 5.1140 5.1140 9.8307 9.8307 10.4874 10.4874 10.7959 10.7959 10.9223 10.9223 11.5836 11.5836 19.1112 19.1112 20.4127 20.4127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9416 0.9416 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6998-0.1219 ( 732 PWs) bands (ev): -8.4470 -8.4470 4.2961 4.2961 4.6803 4.6803 5.1885 5.1885 10.1843 10.1843 10.2709 10.2709 10.8325 10.8325 11.0161 11.0161 11.7700 11.7700 19.5290 19.5290 20.0188 20.0188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5234 0.5234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6998 0.0016 ( 735 PWs) bands (ev): -8.4792 -8.4792 3.7851 3.7851 4.8656 4.8656 5.3929 5.3929 9.9892 9.9892 10.5493 10.5493 10.7881 10.7881 11.3597 11.3597 11.9451 11.9451 18.5188 18.5188 19.8888 19.8888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9664 0.9664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5836 0.0834 ( 736 PWs) bands (ev): -8.4977 -8.4977 3.4052 3.4052 4.9892 4.9892 5.3371 5.3371 10.3350 10.3350 10.5077 10.5077 10.7001 10.7001 11.5884 11.5884 12.3839 12.3839 17.6572 17.6572 19.9331 19.9331 occupation numbers 1.0000 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 = 0.2000-0.5836 0.2069 ( 738 PWs) bands (ev): -8.5021 -8.5021 3.2590 3.2590 5.0433 5.0433 5.3638 5.3638 10.3217 10.3217 10.4890 10.4890 10.7925 10.7925 11.8508 11.8508 12.3077 12.3077 17.3015 17.3015 19.9292 19.9292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9540 0.9540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5836 0.3304 ( 737 PWs) bands (ev): -8.5050 -8.5050 3.4019 3.4019 4.9434 4.9434 5.4126 5.4126 10.2694 10.2694 10.5460 10.5460 10.7198 10.7198 11.5899 11.5899 12.3615 12.3615 17.6421 17.6421 19.9396 19.9396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5836 0.4539 ( 737 PWs) bands (ev): -8.5043 -8.5043 3.7474 3.7474 4.8613 4.8613 5.3911 5.3911 10.2503 10.2503 10.3629 10.3629 10.7851 10.7851 11.2048 11.2048 12.1923 12.1923 18.3578 18.3578 20.1411 20.1411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9728 0.9728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5836 0.5775 ( 738 PWs) bands (ev): -8.4990 -8.4990 4.0159 4.0159 5.0198 5.0198 5.3244 5.3244 9.8795 9.8795 10.4692 10.4692 10.8384 10.8384 10.9890 10.9890 11.8194 11.8194 18.6128 18.6128 20.5372 20.5372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4162 0.4162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5836-0.5341 ( 735 PWs) bands (ev): -8.4912 -8.4912 4.1025 4.1025 5.0178 5.0178 5.6082 5.6082 9.4445 9.4445 10.6507 10.6507 10.8434 10.8434 10.9942 10.9942 11.4652 11.4652 18.4606 18.4606 20.3593 20.3593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3293 0.3293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5836-0.4106 ( 733 PWs) bands (ev): -8.4851 -8.4851 4.1271 4.1271 4.9390 4.9390 5.8286 5.8286 9.2346 9.2346 10.7470 10.7470 10.8523 10.8523 11.0877 11.0877 11.2631 11.2631 18.3639 18.3639 20.2080 20.2080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.2043 0.2043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5836-0.2871 ( 733 PWs) bands (ev): -8.4838 -8.4838 4.0913 4.0913 5.0217 5.0217 5.5966 5.5966 9.4348 9.4348 10.6749 10.6749 10.8538 10.8538 10.9967 10.9967 11.4681 11.4681 18.5241 18.5241 20.1608 20.1608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1865 0.1865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5836-0.1636 ( 740 PWs) bands (ev): -8.4872 -8.4872 4.0142 4.0142 5.0352 5.0352 5.2765 5.2765 9.8665 9.8665 10.5138 10.5138 10.8314 10.8314 10.9942 10.9942 11.8365 11.8365 18.6952 18.6952 20.3598 20.3598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5429 0.5429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5836-0.0401 ( 734 PWs) bands (ev): -8.4925 -8.4925 3.7536 3.7536 4.8863 4.8863 5.3214 5.3214 10.2486 10.2486 10.4197 10.4197 10.7451 10.7451 11.2099 11.2099 12.2182 12.2182 18.4116 18.4116 20.1001 20.1001 occupation numbers 1.0000 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 = 0.2000-0.4673 0.0417 ( 742 PWs) bands (ev): -8.6264 -8.6264 3.6133 3.6133 5.2565 5.2565 5.3673 5.3673 10.2821 10.2821 10.4115 10.4115 10.6650 10.6650 11.1751 11.1751 12.5676 12.5676 16.9462 16.9462 20.8254 20.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4673 0.1652 ( 740 PWs) bands (ev): -8.5916 -8.5916 3.4414 3.4414 5.1807 5.1807 5.4868 5.4868 10.0410 10.0410 10.5871 10.5871 10.7623 10.7623 11.5445 11.5445 12.3360 12.3360 16.9381 16.9381 20.3943 20.3943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4673 0.2887 ( 740 PWs) bands (ev): -8.5366 -8.5366 3.4631 3.4631 5.0215 5.0215 5.5737 5.5737 9.8761 9.8761 10.6734 10.6734 10.8251 10.8251 11.8144 11.8144 11.8828 11.8828 17.4497 17.4497 20.0503 20.0503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6545 0.6545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4673 0.4122 ( 732 PWs) bands (ev): -8.4834 -8.4834 3.7604 3.7604 4.8491 4.8491 5.4577 5.4577 9.9429 9.9429 10.5503 10.5503 10.8360 10.8360 11.3616 11.3616 11.9245 11.9245 18.5277 18.5277 19.7571 19.7571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4586 0.4586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4673 0.5357 ( 733 PWs) bands (ev): -8.4515 -8.4515 4.2672 4.2672 4.6980 4.6980 5.2162 5.2162 10.1801 10.1801 10.2500 10.2500 10.8501 10.8501 11.0184 11.0184 11.7577 11.7577 19.4720 19.4720 19.9499 19.9499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2312 0.2312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4673-0.5758 ( 736 PWs) bands (ev): -8.4516 -8.4516 4.3660 4.3660 4.9422 4.9422 5.1140 5.1140 9.8307 9.8307 10.4874 10.4874 10.7959 10.7959 10.9223 10.9223 11.5836 11.5836 19.1112 19.1112 20.4127 20.4127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9416 0.9416 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4673-0.4523 ( 733 PWs) bands (ev): -8.4838 -8.4838 4.0913 4.0913 5.0217 5.0217 5.5966 5.5966 9.4348 9.4348 10.6749 10.6749 10.8538 10.8538 10.9967 10.9967 11.4681 11.4681 18.5241 18.5241 20.1608 20.1608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1865 0.1865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4673-0.3288 ( 736 PWs) bands (ev): -8.5371 -8.5371 3.8720 3.8720 5.1502 5.1502 5.8332 5.8332 9.2861 9.2861 10.7511 10.7511 10.8606 10.8606 11.2643 11.2643 11.3530 11.3530 17.9469 17.9469 20.2458 20.2458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.1219 0.1219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4673-0.2053 ( 738 PWs) bands (ev): -8.5919 -8.5919 3.7886 3.7886 5.2829 5.2829 5.6575 5.6575 9.5368 9.5368 10.6630 10.6630 10.8210 10.8210 11.0881 11.0881 11.8207 11.8207 17.5678 17.5678 20.7027 20.7027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7189 0.7189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4673-0.0818 ( 743 PWs) bands (ev): -8.6265 -8.6265 3.7591 3.7591 5.2990 5.2990 5.4071 5.4071 9.9782 9.9782 10.5670 10.5670 10.6850 10.6850 10.9973 10.9973 12.3316 12.3316 17.2463 17.2463 21.3774 21.3774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3511-0.0000 ( 736 PWs) bands (ev): -8.8636 -8.8636 4.0653 4.0653 5.5715 5.5715 5.7485 5.7485 10.0468 10.0468 10.2870 10.2870 10.5251 10.5251 10.8484 10.8484 12.3606 12.3606 15.7600 15.7600 22.1142 22.1142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2538 0.2538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3511 0.1235 ( 745 PWs) bands (ev): -8.8242 -8.8242 3.9454 3.9454 5.5676 5.5676 5.8240 5.8240 9.7270 9.7270 10.4582 10.4582 10.6412 10.6412 11.0243 11.0243 12.0937 12.0937 16.0268 16.0268 21.7551 21.7551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3511 0.2470 ( 737 PWs) bands (ev): -8.7206 -8.7206 3.7824 3.7824 5.4479 5.4479 5.9029 5.9029 9.4550 9.4550 10.6265 10.6265 10.7700 10.7700 11.2785 11.2785 11.7062 11.7062 16.6624 16.6624 21.1861 21.1861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3511 0.3705 ( 738 PWs) bands (ev): -8.5919 -8.5919 3.7886 3.7886 5.2829 5.2829 5.6575 5.6575 9.5368 9.5368 10.6630 10.6630 10.8210 10.8210 11.0881 11.0881 11.8207 11.8207 17.5678 17.5678 20.7027 20.7027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7189 0.7189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3511 0.4940 ( 740 PWs) bands (ev): -8.4872 -8.4872 4.0142 4.0142 5.0352 5.0352 5.2765 5.2765 9.8665 9.8665 10.5138 10.5138 10.8314 10.8314 10.9942 10.9942 11.8365 11.8365 18.6952 18.6952 20.3598 20.3598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5429 0.5429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3511-0.6175 ( 732 PWs) bands (ev): -8.4470 -8.4470 4.2961 4.2961 4.6803 4.6803 5.1885 5.1885 10.1843 10.1843 10.2709 10.2709 10.8325 10.8325 11.0161 11.0161 11.7700 11.7700 19.5290 19.5290 20.0188 20.0188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5234 0.5234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3511-0.4940 ( 740 PWs) bands (ev): -8.4872 -8.4872 4.0142 4.0142 5.0352 5.0352 5.2765 5.2765 9.8665 9.8665 10.5138 10.5138 10.8314 10.8314 10.9942 10.9942 11.8365 11.8365 18.6952 18.6952 20.3598 20.3598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5429 0.5429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3511-0.3705 ( 738 PWs) bands (ev): -8.5919 -8.5919 3.7886 3.7886 5.2829 5.2829 5.6575 5.6575 9.5368 9.5368 10.6630 10.6630 10.8210 10.8210 11.0881 11.0881 11.8207 11.8207 17.5678 17.5678 20.7027 20.7027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7189 0.7189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3511-0.2470 ( 737 PWs) bands (ev): -8.7206 -8.7206 3.7824 3.7824 5.4479 5.4479 5.9029 5.9029 9.4550 9.4550 10.6265 10.6265 10.7700 10.7700 11.2785 11.2785 11.7062 11.7062 16.6624 16.6624 21.1861 21.1861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3511-0.1235 ( 745 PWs) bands (ev): -8.8242 -8.8242 3.9454 3.9454 5.5676 5.5676 5.8240 5.8240 9.7270 9.7270 10.4582 10.4582 10.6412 10.6412 11.0243 11.0243 12.0937 12.0937 16.0268 16.0268 21.7551 21.7551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2348-0.0417 ( 742 PWs) bands (ev): -9.1102 -9.1102 4.6711 4.6711 5.9084 5.9084 6.1920 6.1920 9.8880 9.8880 10.0119 10.0119 10.3364 10.3364 10.8422 10.8422 11.8214 11.8214 14.5358 14.5358 22.8686 22.8686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3491 0.3491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2348 0.0818 ( 740 PWs) bands (ev): -9.0977 -9.0977 4.6226 4.6226 6.0675 6.0675 6.2956 6.2956 9.4985 9.4985 10.2954 10.2954 10.3702 10.3702 10.6183 10.6183 11.5508 11.5508 14.8954 14.8954 23.3584 23.3584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2348 0.2053 ( 738 PWs) bands (ev): -8.9745 -8.9745 4.2710 4.2710 6.0919 6.0919 6.3146 6.3146 9.1576 9.1576 10.4048 10.4048 10.5853 10.5853 10.7717 10.7717 11.2958 11.2958 15.6972 15.6972 23.0159 23.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2348 0.3288 ( 736 PWs) bands (ev): -8.7826 -8.7826 3.9601 3.9601 5.8544 5.8544 5.9521 5.9521 9.2197 9.2197 10.5466 10.5466 10.7242 10.7242 10.8648 10.8648 11.5726 11.5726 16.5953 16.5953 22.1337 22.1337 occupation numbers 1.0000 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 0.0924 0.0924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2348 0.4523 ( 734 PWs) bands (ev): -8.5922 -8.5922 3.8070 3.8070 5.3146 5.3146 5.5978 5.5978 9.5607 9.5607 10.6520 10.6520 10.8012 10.8012 11.0895 11.0895 11.8272 11.8272 17.5616 17.5616 20.8633 20.8633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9162 0.9162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2348-0.6592 ( 735 PWs) bands (ev): -8.4792 -8.4792 3.7851 3.7851 4.8656 4.8656 5.3929 5.3929 9.9892 9.9892 10.5493 10.5493 10.7881 10.7881 11.3597 11.3597 11.9451 11.9451 18.5188 18.5188 19.8888 19.8888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9664 0.9664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2348-0.5357 ( 734 PWs) bands (ev): -8.4925 -8.4925 3.7536 3.7536 4.8863 4.8863 5.3214 5.3214 10.2486 10.2486 10.4197 10.4197 10.7451 10.7451 11.2099 11.2099 12.2182 12.2182 18.4116 18.4116 20.1001 20.1001 occupation numbers 1.0000 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 = 0.2000-0.2348-0.4122 ( 743 PWs) bands (ev): -8.6265 -8.6265 3.7591 3.7591 5.2990 5.2990 5.4071 5.4071 9.9782 9.9782 10.5670 10.5670 10.6850 10.6850 10.9973 10.9973 12.3316 12.3316 17.2463 17.2463 21.3774 21.3774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2348-0.2887 ( 745 PWs) bands (ev): -8.8242 -8.8242 3.9454 3.9454 5.5676 5.5676 5.8240 5.8240 9.7270 9.7270 10.4582 10.4582 10.6412 10.6412 11.0243 11.0243 12.0937 12.0937 16.0268 16.0268 21.7551 21.7551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2348-0.1652 ( 740 PWs) bands (ev): -9.0075 -9.0075 4.3108 4.3108 5.7971 5.7971 6.0891 6.0891 9.6918 9.6918 10.3162 10.3162 10.4050 10.4050 11.2234 11.2234 11.7231 11.7231 15.0249 15.0249 22.2677 22.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1778-0.1251 ( 752 PWs) bands (ev): -8.9435 -8.9435 4.0227 4.0227 5.7247 5.7247 5.8093 5.8093 10.1607 10.1607 10.2148 10.2148 10.3041 10.3041 11.8468 11.8468 11.8683 11.8683 14.8968 14.8968 21.6575 21.6575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1778-0.0016 ( 740 PWs) bands (ev): -9.0118 -9.0118 4.3257 4.3257 5.8412 5.8412 6.0314 6.0314 9.7214 9.7214 10.2802 10.2802 10.4117 10.4117 11.2193 11.2193 11.7211 11.7211 15.0266 15.0266 22.3093 22.3093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1778 0.1219 ( 736 PWs) bands (ev): -8.9787 -8.9787 4.2817 4.2817 6.1504 6.1504 6.2474 6.2474 9.1754 9.1754 10.3894 10.3894 10.5985 10.5985 10.7544 10.7544 11.2919 11.2919 15.6962 15.6962 23.1324 23.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1778 0.2454 ( 729 PWs) bands (ev): -8.8564 -8.8564 4.0470 4.0470 6.2589 6.2589 6.3517 6.3517 8.7871 8.7871 10.3729 10.3729 10.7116 10.7116 10.7920 10.7920 11.1324 11.1324 16.4002 16.4002 22.4224 22.4224 occupation numbers 1.0000 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 0.9557 0.9557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1778 0.3689 ( 739 PWs) bands (ev): -8.6884 -8.6884 3.8872 3.8872 5.9205 5.9205 6.0580 6.0580 8.8869 8.8869 10.5926 10.5926 10.8111 10.8111 10.8972 10.8972 11.2655 11.2655 17.0799 17.0799 21.2692 21.2692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8414 0.8414 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1778-0.7427 ( 740 PWs) bands (ev): -8.5376 -8.5376 3.8972 3.8972 5.1897 5.1897 5.7508 5.7508 9.3241 9.3241 10.7203 10.7203 10.8454 10.8454 11.2712 11.2712 11.3563 11.3563 17.9055 17.9055 20.4492 20.4492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.2990 0.2990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1778-0.6192 ( 731 PWs) bands (ev): -8.4636 -8.4636 3.9987 3.9987 4.6311 4.6311 5.4924 5.4924 9.8651 9.8651 10.6282 10.6282 10.7759 10.7759 11.2470 11.2470 11.8833 11.8833 18.9392 18.9392 19.7963 19.7963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9860 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1778-0.4957 ( 732 PWs) bands (ev): -8.4977 -8.4977 3.7875 3.7875 4.7828 4.7828 5.3568 5.3568 10.3326 10.3326 10.4589 10.4589 10.6792 10.6792 11.0940 11.0940 12.3757 12.3757 18.4286 18.4286 20.3786 20.3786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1778-0.3721 ( 742 PWs) bands (ev): -8.6264 -8.6264 3.6133 3.6133 5.2565 5.2565 5.3673 5.3673 10.2821 10.2821 10.4115 10.4115 10.6650 10.6650 11.1751 11.1751 12.5676 12.5676 16.9462 16.9462 20.8254 20.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1778-0.2486 ( 743 PWs) bands (ev): -8.7972 -8.7972 3.7060 3.7060 5.5013 5.5013 5.6545 5.6545 10.1671 10.1671 10.2545 10.2545 10.6188 10.6188 11.5017 11.5017 12.3749 12.3749 15.6476 15.6476 21.1920 21.1920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0616-0.1668 ( 740 PWs) bands (ev): -9.0118 -9.0118 4.3257 4.3257 5.8412 5.8412 6.0314 6.0314 9.7214 9.7214 10.2802 10.2802 10.4117 10.4117 11.2193 11.2193 11.7211 11.7211 15.0266 15.0266 22.3093 22.3093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0616-0.0433 ( 746 PWs) bands (ev): -9.1179 -9.1179 4.6729 4.6729 5.9793 5.9793 6.1317 6.1317 9.9273 9.9273 10.0058 10.0058 10.3046 10.3046 10.8482 10.8482 11.8044 11.8044 14.5310 14.5310 22.8713 22.8713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2573 0.2573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0616 0.0802 ( 736 PWs) bands (ev): -9.1082 -9.1082 4.6171 4.6171 6.1207 6.1207 6.2711 6.2711 9.5237 9.5237 10.2878 10.2878 10.3718 10.3718 10.6027 10.6027 11.5291 11.5291 14.8885 14.8885 23.2745 23.2745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0616 0.2037 ( 737 PWs) bands (ev): -8.9864 -8.9864 4.2746 4.2746 6.1002 6.1002 6.3307 6.3307 9.1840 9.1840 10.3955 10.3955 10.5749 10.5749 10.7553 10.7553 11.2750 11.2750 15.6930 15.6930 22.9488 22.9488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0616 0.3272 ( 737 PWs) bands (ev): -8.7939 -8.7939 3.9694 3.9694 5.8730 5.8730 5.9503 5.9503 9.2409 9.2409 10.5253 10.5253 10.7293 10.7293 10.8434 10.8434 11.5521 11.5521 16.5876 16.5876 22.2135 22.2135 occupation numbers 1.0000 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 0.3304 0.3304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0616-0.7844 ( 739 PWs) bands (ev): -8.6007 -8.6007 3.8121 3.8121 5.3217 5.3217 5.6080 5.6080 9.5712 9.5712 10.6150 10.6150 10.8195 10.8195 11.0877 11.0877 11.8039 11.8039 17.5339 17.5339 20.9112 20.9112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7404 0.7404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0616-0.6609 ( 733 PWs) bands (ev): -8.4837 -8.4837 3.7760 3.7760 4.8751 4.8751 5.4080 5.4080 9.9945 9.9945 10.4959 10.4959 10.8335 10.8335 11.3677 11.3677 11.9223 11.9223 18.4609 18.4609 19.9040 19.9040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5051 0.5051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0616-0.5374 ( 730 PWs) bands (ev): -8.4936 -8.4936 3.7408 3.7408 4.8918 4.8918 5.3358 5.3358 10.2328 10.2328 10.4071 10.4071 10.7778 10.7778 11.2090 11.2090 12.2115 12.2115 18.4009 18.4009 20.0286 20.0286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9839 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0616-0.4139 ( 743 PWs) bands (ev): -8.6265 -8.6265 3.7591 3.7591 5.2990 5.2990 5.4071 5.4071 9.9782 9.9782 10.5670 10.5670 10.6850 10.6850 10.9973 10.9973 12.3316 12.3316 17.2463 17.2463 21.3774 21.3774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0616-0.2904 ( 745 PWs) bands (ev): -8.8256 -8.8256 3.9575 3.9575 5.5927 5.5927 5.7839 5.7839 9.7465 9.7465 10.4341 10.4341 10.6454 10.6454 11.0197 11.0197 12.0962 12.0962 16.0298 16.0298 21.8193 21.8193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0547-0.2086 ( 736 PWs) bands (ev): -8.9787 -8.9787 4.2817 4.2817 6.1504 6.1504 6.2474 6.2474 9.1754 9.1754 10.3894 10.3894 10.5985 10.5985 10.7544 10.7544 11.2919 11.2919 15.6962 15.6962 23.1324 23.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0547-0.0850 ( 736 PWs) bands (ev): -9.1082 -9.1082 4.6171 4.6171 6.1207 6.1207 6.2711 6.2711 9.5237 9.5237 10.2878 10.2878 10.3718 10.3718 10.6027 10.6027 11.5291 11.5291 14.8885 14.8885 23.2745 23.2745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0547 0.0385 ( 740 PWs) bands (ev): -9.1269 -9.1269 4.6294 4.6294 5.9909 5.9909 6.1995 6.1995 9.9194 9.9194 10.0227 10.0227 10.3049 10.3049 10.8239 10.8239 11.7971 11.7971 14.5213 14.5213 22.7073 22.7073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6733 0.6733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0547 0.1620 ( 739 PWs) bands (ev): -9.0286 -9.0286 4.2783 4.2783 5.8640 5.8640 6.1154 6.1154 9.7246 9.7246 10.2953 10.2953 10.3891 10.3891 11.2021 11.2021 11.6955 11.6955 15.0188 15.0188 22.1236 22.1236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0547 0.2855 ( 739 PWs) bands (ev): -8.8463 -8.8463 3.9353 3.9353 5.6202 5.6202 5.8405 5.8405 9.7594 9.7594 10.4476 10.4476 10.5993 10.5993 11.0043 11.0043 12.0639 12.0639 16.0332 16.0332 21.6507 21.6507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0547-0.8261 ( 737 PWs) bands (ev): -8.6452 -8.6452 3.7612 3.7612 5.2749 5.2749 5.4801 5.4801 10.0008 10.0008 10.5197 10.5197 10.6945 10.6945 10.9726 10.9726 12.3025 12.3025 17.2407 17.2407 21.3241 21.3241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0547-0.7026 ( 737 PWs) bands (ev): -8.5043 -8.5043 3.7474 3.7474 4.8613 4.8613 5.3911 5.3911 10.2503 10.2503 10.3629 10.3629 10.7851 10.7851 11.2048 11.2048 12.1923 12.1923 18.3578 18.3578 20.1411 20.1411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9728 0.9728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0547-0.5791 ( 732 PWs) bands (ev): -8.4834 -8.4834 3.7604 3.7604 4.8491 4.8491 5.4577 5.4577 9.9429 9.9429 10.5503 10.5503 10.8360 10.8360 11.3616 11.3616 11.9245 11.9245 18.5277 18.5277 19.7571 19.7571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4586 0.4586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0547-0.4556 ( 738 PWs) bands (ev): -8.5919 -8.5919 3.7886 3.7886 5.2829 5.2829 5.6575 5.6575 9.5368 9.5368 10.6630 10.6630 10.8210 10.8210 11.0881 11.0881 11.8207 11.8207 17.5678 17.5678 20.7027 20.7027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7189 0.7189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0547-0.3321 ( 736 PWs) bands (ev): -8.7826 -8.7826 3.9601 3.9601 5.8544 5.8544 5.9521 5.9521 9.2197 9.2197 10.5466 10.5466 10.7242 10.7242 10.8648 10.8648 11.5726 11.5726 16.5953 16.5953 22.1337 22.1337 occupation numbers 1.0000 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 0.0924 0.0924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1709-0.2503 ( 729 PWs) bands (ev): -8.8564 -8.8564 4.0470 4.0470 6.2589 6.2589 6.3517 6.3517 8.7871 8.7871 10.3729 10.3729 10.7116 10.7116 10.7920 10.7920 11.1324 11.1324 16.4002 16.4002 22.4224 22.4224 occupation numbers 1.0000 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 0.9557 0.9557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1709-0.1268 ( 737 PWs) bands (ev): -8.9864 -8.9864 4.2746 4.2746 6.1002 6.1002 6.3307 6.3307 9.1840 9.1840 10.3955 10.3955 10.5749 10.5749 10.7553 10.7553 11.2750 11.2750 15.6930 15.6930 22.9488 22.9488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1709-0.0033 ( 739 PWs) bands (ev): -9.0286 -9.0286 4.2783 4.2783 5.8640 5.8640 6.1154 6.1154 9.7246 9.7246 10.2953 10.2953 10.3891 10.3891 11.2021 11.2021 11.6955 11.6955 15.0188 15.0188 22.1236 22.1236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1709 0.1203 ( 754 PWs) bands (ev): -8.9681 -8.9681 3.9630 3.9630 5.8343 5.8343 5.8411 5.8411 10.1786 10.1786 10.1936 10.1936 10.2879 10.2879 11.8258 11.8258 11.8402 11.8402 14.8936 14.8936 21.4767 21.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1709 0.2438 ( 744 PWs) bands (ev): -8.8257 -8.8257 3.6654 3.6654 5.5988 5.5988 5.6841 5.6841 10.1845 10.1845 10.2537 10.2537 10.5628 10.5628 11.4818 11.4818 12.3399 12.3399 15.6675 15.6675 21.0234 21.0234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1709-0.8678 ( 742 PWs) bands (ev): -8.6531 -8.6531 3.5935 3.5935 5.2642 5.2642 5.4569 5.4569 10.2962 10.2962 10.4109 10.4109 10.6086 10.6086 11.1534 11.1534 12.5329 12.5329 16.9762 16.9762 20.6782 20.6782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1709-0.7443 ( 734 PWs) bands (ev): -8.5167 -8.5167 3.7778 3.7778 4.7633 4.7633 5.4458 5.4458 10.2675 10.2675 10.4737 10.4737 10.6976 10.6976 11.0784 11.0784 12.3491 12.3491 18.4226 18.4226 20.3871 20.3871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1709-0.6208 ( 724 PWs) bands (ev): -8.4718 -8.4718 3.9783 3.9783 4.6042 4.6042 5.5778 5.5778 9.8093 9.8093 10.6509 10.6509 10.7982 10.7982 11.2408 11.2408 11.8677 11.8677 19.0353 19.0353 19.6018 19.6018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9319 0.9319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1709-0.4973 ( 736 PWs) bands (ev): -8.5371 -8.5371 3.8720 3.8720 5.1502 5.1502 5.8332 5.8332 9.2861 9.2861 10.7511 10.7511 10.8606 10.8606 11.2643 11.2643 11.3530 11.3530 17.9469 17.9469 20.2458 20.2458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.1219 0.1219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1709-0.3738 ( 741 PWs) bands (ev): -8.6851 -8.6851 3.8742 3.8742 5.8553 5.8553 6.1386 6.1386 8.8675 8.8675 10.6084 10.6084 10.8127 10.8127 10.9033 10.9033 11.2681 11.2681 17.0907 17.0907 21.1631 21.1631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8251 0.8251 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2872-0.2920 ( 739 PWs) bands (ev): -8.6884 -8.6884 3.8872 3.8872 5.9205 5.9205 6.0580 6.0580 8.8869 8.8869 10.5926 10.5926 10.8111 10.8111 10.8972 10.8972 11.2655 11.2655 17.0799 17.0799 21.2692 21.2692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8414 0.8414 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2872-0.1685 ( 737 PWs) bands (ev): -8.7939 -8.7939 3.9694 3.9694 5.8730 5.8730 5.9503 5.9503 9.2409 9.2409 10.5253 10.5253 10.7293 10.7293 10.8434 10.8434 11.5521 11.5521 16.5876 16.5876 22.2135 22.2135 occupation numbers 1.0000 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 0.3304 0.3304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2872-0.0450 ( 739 PWs) bands (ev): -8.8463 -8.8463 3.9353 3.9353 5.6202 5.6202 5.8405 5.8405 9.7594 9.7594 10.4476 10.4476 10.5993 10.5993 11.0043 11.0043 12.0639 12.0639 16.0332 16.0332 21.6507 21.6507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2872 0.0785 ( 744 PWs) bands (ev): -8.8257 -8.8257 3.6654 3.6654 5.5988 5.5988 5.6841 5.6841 10.1845 10.1845 10.2537 10.2537 10.5628 10.5628 11.4818 11.4818 12.3399 12.3399 15.6675 15.6675 21.0234 21.0234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2872 0.2021 ( 738 PWs) bands (ev): -8.7399 -8.7399 3.4216 3.4216 5.4392 5.4392 5.6768 5.6768 10.0549 10.0549 10.4949 10.4949 10.6326 10.6326 11.8698 11.8698 12.1789 12.1789 15.9861 15.9861 20.6062 20.6062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2872-0.9095 ( 739 PWs) bands (ev): -8.6215 -8.6215 3.4220 3.4220 5.2428 5.2428 5.5292 5.5292 10.0708 10.0708 10.5443 10.5443 10.7072 10.7072 11.5273 11.5273 12.3062 12.3062 16.9934 16.9934 20.2707 20.2707 occupation numbers 1.0000 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 = 0.3000 0.2872-0.7860 ( 733 PWs) bands (ev): -8.5157 -8.5157 3.7263 3.7263 4.8955 4.8955 5.4128 5.4128 10.2423 10.2423 10.3635 10.3635 10.7605 10.7605 11.1948 11.1948 12.1895 12.1895 18.4388 18.4388 19.9640 19.9640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2872-0.6625 ( 727 PWs) bands (ev): -8.4631 -8.4631 4.2858 4.2858 4.4607 4.4607 5.4549 5.4549 9.9208 9.9208 10.5025 10.5025 10.8326 10.8326 11.0587 11.0587 11.8152 11.8152 19.4016 19.4016 20.0251 20.0251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5206 0.5206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2872-0.5390 ( 733 PWs) bands (ev): -8.4838 -8.4838 4.0913 4.0913 5.0217 5.0217 5.5966 5.5966 9.4348 9.4348 10.6749 10.6749 10.8538 10.8538 10.9967 10.9967 11.4681 11.4681 18.5241 18.5241 20.1608 20.1608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1865 0.1865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2872-0.4155 ( 739 PWs) bands (ev): -8.5700 -8.5700 3.9027 3.9027 5.7105 5.7105 5.7814 5.7814 9.0109 9.0109 10.6809 10.6809 10.8351 10.8351 10.9148 10.9148 11.3238 11.3238 17.6665 17.6665 20.5318 20.5318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4752 0.4752 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7591 0.0834 ( 740 PWs) bands (ev): -8.5376 -8.5376 3.8972 3.8972 5.1897 5.1897 5.7508 5.7508 9.3242 9.3242 10.7203 10.7203 10.8454 10.8454 11.2712 11.2712 11.3563 11.3563 17.9055 17.9055 20.4492 20.4492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.2990 0.2990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7591 0.2069 ( 739 PWs) bands (ev): -8.6007 -8.6007 3.8121 3.8121 5.3217 5.3217 5.6080 5.6080 9.5712 9.5712 10.6150 10.6150 10.8195 10.8195 11.0877 11.0877 11.8039 11.8039 17.5339 17.5339 20.9112 20.9112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7404 0.7404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7591 0.3304 ( 737 PWs) bands (ev): -8.6452 -8.6452 3.7612 3.7612 5.2749 5.2749 5.4801 5.4801 10.0008 10.0008 10.5197 10.5197 10.6945 10.6945 10.9726 10.9726 12.3025 12.3025 17.2407 17.2407 21.3241 21.3241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7591 0.4539 ( 742 PWs) bands (ev): -8.6531 -8.6531 3.5935 3.5935 5.2642 5.2642 5.4569 5.4569 10.2962 10.2962 10.4109 10.4109 10.6086 10.6086 11.1534 11.1534 12.5329 12.5329 16.9762 16.9762 20.6782 20.6782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7591 0.5775 ( 739 PWs) bands (ev): -8.6215 -8.6215 3.4220 3.4220 5.2428 5.2428 5.5292 5.5292 10.0708 10.0708 10.5443 10.5443 10.7072 10.7072 11.5273 11.5273 12.3062 12.3062 16.9934 16.9934 20.2707 20.2707 occupation numbers 1.0000 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 = 0.3000-0.7591-0.5341 ( 733 PWs) bands (ev): -8.5637 -8.5637 3.4507 3.4507 5.0804 5.0804 5.6018 5.6018 9.9041 9.9041 10.6275 10.6275 10.7684 10.7684 11.7898 11.7898 11.8748 11.8748 17.5091 17.5091 19.9781 19.9781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9919 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7591-0.4106 ( 732 PWs) bands (ev): -8.5024 -8.5024 3.7506 3.7506 4.8819 4.8819 5.4874 5.4874 9.9619 9.9619 10.5107 10.5107 10.8024 10.8024 11.3466 11.3466 11.9180 11.9180 18.5602 18.5602 19.7514 19.7514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9096 0.9096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7591-0.2871 ( 728 PWs) bands (ev): -8.4600 -8.4600 4.2571 4.2571 4.6931 4.6931 5.2575 5.2575 10.1736 10.1736 10.2440 10.2440 10.8408 10.8408 11.0096 11.0096 11.7553 11.7553 19.4003 19.4003 20.0832 20.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3738 0.3738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7591-0.1636 ( 736 PWs) bands (ev): -8.4516 -8.4516 4.3660 4.3660 4.9422 4.9422 5.1140 5.1140 9.8307 9.8307 10.4874 10.4874 10.7959 10.7959 10.9223 10.9223 11.5836 11.5836 19.1112 19.1112 20.4127 20.4127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9416 0.9416 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7591-0.0401 ( 734 PWs) bands (ev): -8.4808 -8.4808 4.1049 4.1049 5.0604 5.0604 5.5253 5.5253 9.4579 9.4579 10.6720 10.6720 10.8392 10.8392 10.9953 10.9953 11.4778 11.4778 18.5026 18.5026 20.2688 20.2688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4021 0.4021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6428 0.0417 ( 731 PWs) bands (ev): -8.4636 -8.4636 3.9987 3.9987 4.6311 4.6311 5.4924 5.4924 9.8651 9.8651 10.6282 10.6282 10.7759 10.7759 11.2470 11.2470 11.8833 11.8833 18.9392 18.9392 19.7963 19.7963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9860 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6428 0.1652 ( 733 PWs) bands (ev): -8.4837 -8.4837 3.7760 3.7760 4.8751 4.8751 5.4080 5.4080 9.9945 9.9945 10.4959 10.4959 10.8335 10.8335 11.3677 11.3677 11.9223 11.9223 18.4609 18.4609 19.9040 19.9040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5051 0.5051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6428 0.2887 ( 737 PWs) bands (ev): -8.5043 -8.5043 3.7474 3.7474 4.8613 4.8613 5.3911 5.3911 10.2503 10.2503 10.3629 10.3629 10.7851 10.7851 11.2048 11.2048 12.1923 12.1923 18.3578 18.3578 20.1411 20.1411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9728 0.9728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6428 0.4122 ( 734 PWs) bands (ev): -8.5167 -8.5167 3.7778 3.7778 4.7633 4.7633 5.4458 5.4458 10.2675 10.2675 10.4737 10.4737 10.6976 10.6976 11.0784 11.0784 12.3491 12.3491 18.4226 18.4226 20.3871 20.3871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6428 0.5357 ( 733 PWs) bands (ev): -8.5157 -8.5157 3.7263 3.7263 4.8955 4.8955 5.4128 5.4128 10.2423 10.2423 10.3635 10.3635 10.7605 10.7605 11.1948 11.1948 12.1895 12.1895 18.4388 18.4388 19.9640 19.9640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6428-0.5758 ( 732 PWs) bands (ev): -8.5024 -8.5024 3.7506 3.7506 4.8819 4.8819 5.4874 5.4874 9.9619 9.9619 10.5107 10.5107 10.8024 10.8024 11.3466 11.3466 11.9180 11.9180 18.5602 18.5602 19.7514 19.7514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9096 0.9096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6428-0.4523 ( 725 PWs) bands (ev): -8.4823 -8.4823 3.9689 3.9689 4.6305 4.6305 5.5889 5.5889 9.8207 9.8207 10.6311 10.6311 10.7719 10.7719 11.2348 11.2348 11.8661 11.8661 18.9935 18.9935 19.7115 19.7115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9895 0.9895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6428-0.3288 ( 727 PWs) bands (ev): -8.4631 -8.4631 4.2858 4.2858 4.4607 4.4607 5.4549 5.4549 9.9208 9.9208 10.5025 10.5025 10.8326 10.8326 11.0587 11.0587 11.8152 11.8152 19.4016 19.4016 20.0251 20.0251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5206 0.5206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6428-0.2053 ( 733 PWs) bands (ev): -8.4515 -8.4515 4.2672 4.2672 4.6980 4.6980 5.2162 5.2162 10.1801 10.1801 10.2500 10.2500 10.8501 10.8501 11.0184 11.0184 11.7577 11.7577 19.4720 19.4720 19.9499 19.9499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2312 0.2312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6428-0.0818 ( 732 PWs) bands (ev): -8.4515 -8.4515 4.3105 4.3105 4.4721 4.4721 5.3760 5.3760 9.9639 9.9639 10.4927 10.4927 10.8234 10.8234 11.0668 11.0668 11.8290 11.8290 19.4432 19.4432 19.9888 19.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6824 0.6824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5266 0.0000 ( 732 PWs) bands (ev): -8.4977 -8.4977 3.7875 3.7875 4.7828 4.7828 5.3568 5.3568 10.3326 10.3326 10.4589 10.4589 10.6792 10.6792 11.0940 11.0940 12.3757 12.3757 18.4286 18.4286 20.3786 20.3786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5266 0.1235 ( 730 PWs) bands (ev): -8.4936 -8.4936 3.7408 3.7408 4.8918 4.8918 5.3358 5.3358 10.2328 10.2328 10.4071 10.4071 10.7778 10.7778 11.2090 11.2090 12.2115 12.2115 18.4009 18.4009 20.0286 20.0286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9839 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5266 0.2470 ( 732 PWs) bands (ev): -8.4834 -8.4834 3.7604 3.7604 4.8491 4.8491 5.4577 5.4577 9.9429 9.9429 10.5503 10.5503 10.8360 10.8360 11.3616 11.3616 11.9245 11.9245 18.5277 18.5277 19.7571 19.7571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4586 0.4586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5266 0.3705 ( 724 PWs) bands (ev): -8.4718 -8.4718 3.9783 3.9783 4.6042 4.6042 5.5778 5.5778 9.8093 9.8093 10.6509 10.6509 10.7982 10.7982 11.2408 11.2408 11.8677 11.8677 19.0353 19.0353 19.6018 19.6018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9319 0.9319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5266 0.4940 ( 727 PWs) bands (ev): -8.4631 -8.4631 4.2858 4.2858 4.4607 4.4607 5.4549 5.4549 9.9208 9.9208 10.5025 10.5025 10.8326 10.8326 11.0587 11.0587 11.8152 11.8152 19.4016 19.4016 20.0251 20.0251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5206 0.5206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5266-0.6175 ( 728 PWs) bands (ev): -8.4600 -8.4600 4.2571 4.2571 4.6931 4.6931 5.2575 5.2575 10.1736 10.1736 10.2440 10.2440 10.8408 10.8408 11.0096 11.0096 11.7553 11.7553 19.4003 19.4003 20.0832 20.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3738 0.3738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5266-0.4940 ( 727 PWs) bands (ev): -8.4631 -8.4631 4.2858 4.2858 4.4607 4.4607 5.4549 5.4549 9.9208 9.9208 10.5025 10.5025 10.8326 10.8326 11.0587 11.0587 11.8152 11.8152 19.4016 19.4016 20.0251 20.0251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5206 0.5206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5266-0.3705 ( 724 PWs) bands (ev): -8.4718 -8.4718 3.9783 3.9783 4.6042 4.6042 5.5778 5.5778 9.8093 9.8093 10.6509 10.6509 10.7982 10.7982 11.2408 11.2408 11.8677 11.8677 19.0353 19.0353 19.6018 19.6018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9319 0.9319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5266-0.2470 ( 732 PWs) bands (ev): -8.4834 -8.4834 3.7604 3.7604 4.8491 4.8491 5.4577 5.4577 9.9429 9.9429 10.5503 10.5503 10.8360 10.8360 11.3616 11.3616 11.9245 11.9245 18.5277 18.5277 19.7571 19.7571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4586 0.4586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5266-0.1235 ( 730 PWs) bands (ev): -8.4936 -8.4936 3.7408 3.7408 4.8918 4.8918 5.3358 5.3358 10.2328 10.2328 10.4071 10.4071 10.7778 10.7778 11.2090 11.2090 12.2115 12.2115 18.4009 18.4009 20.0286 20.0286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9839 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4103-0.0417 ( 742 PWs) bands (ev): -8.6264 -8.6264 3.6133 3.6133 5.2565 5.2565 5.3673 5.3673 10.2821 10.2821 10.4115 10.4115 10.6650 10.6650 11.1751 11.1751 12.5676 12.5676 16.9462 16.9462 20.8254 20.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4103 0.0818 ( 743 PWs) bands (ev): -8.6265 -8.6265 3.7591 3.7591 5.2990 5.2990 5.4071 5.4071 9.9782 9.9782 10.5670 10.5670 10.6850 10.6850 10.9973 10.9973 12.3316 12.3316 17.2463 17.2463 21.3774 21.3774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4103 0.2053 ( 738 PWs) bands (ev): -8.5919 -8.5919 3.7886 3.7886 5.2829 5.2829 5.6575 5.6575 9.5368 9.5368 10.6630 10.6630 10.8210 10.8210 11.0881 11.0881 11.8207 11.8207 17.5678 17.5678 20.7027 20.7027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7189 0.7189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4103 0.3288 ( 736 PWs) bands (ev): -8.5371 -8.5371 3.8720 3.8720 5.1502 5.1502 5.8332 5.8332 9.2861 9.2861 10.7511 10.7511 10.8606 10.8606 11.2643 11.2643 11.3530 11.3530 17.9469 17.9469 20.2458 20.2458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.1219 0.1219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4103 0.4523 ( 733 PWs) bands (ev): -8.4838 -8.4838 4.0913 4.0913 5.0217 5.0217 5.5966 5.5966 9.4348 9.4348 10.6749 10.6749 10.8538 10.8538 10.9967 10.9967 11.4681 11.4681 18.5241 18.5241 20.1608 20.1608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1865 0.1865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4103-0.6592 ( 736 PWs) bands (ev): -8.4516 -8.4516 4.3660 4.3660 4.9422 4.9422 5.1140 5.1140 9.8307 9.8307 10.4874 10.4874 10.7959 10.7959 10.9223 10.9223 11.5836 11.5836 19.1112 19.1112 20.4127 20.4127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9416 0.9416 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4103-0.5357 ( 733 PWs) bands (ev): -8.4515 -8.4515 4.2672 4.2672 4.6980 4.6980 5.2162 5.2162 10.1801 10.1801 10.2500 10.2500 10.8501 10.8501 11.0184 11.0184 11.7577 11.7577 19.4720 19.4720 19.9499 19.9499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2312 0.2312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4103-0.4122 ( 732 PWs) bands (ev): -8.4834 -8.4834 3.7604 3.7604 4.8491 4.8491 5.4577 5.4577 9.9429 9.9429 10.5503 10.5503 10.8360 10.8360 11.3616 11.3616 11.9245 11.9245 18.5277 18.5277 19.7571 19.7571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4586 0.4586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4103-0.2887 ( 740 PWs) bands (ev): -8.5366 -8.5366 3.4631 3.4631 5.0215 5.0215 5.5737 5.5737 9.8761 9.8761 10.6734 10.6734 10.8251 10.8251 11.8144 11.8144 11.8828 11.8828 17.4497 17.4497 20.0503 20.0503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6545 0.6545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4103-0.1652 ( 740 PWs) bands (ev): -8.5916 -8.5916 3.4414 3.4414 5.1807 5.1807 5.4868 5.4868 10.0410 10.0410 10.5871 10.5871 10.7623 10.7623 11.5445 11.5445 12.3360 12.3360 16.9381 16.9381 20.3943 20.3943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2941-0.0834 ( 743 PWs) bands (ev): -8.7972 -8.7972 3.7060 3.7060 5.5013 5.5013 5.6545 5.6545 10.1671 10.1671 10.2545 10.2545 10.6188 10.6188 11.5017 11.5017 12.3749 12.3749 15.6476 15.6476 21.1920 21.1920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2941 0.0401 ( 745 PWs) bands (ev): -8.8256 -8.8256 3.9575 3.9575 5.5927 5.5927 5.7839 5.7839 9.7465 9.7465 10.4341 10.4341 10.6454 10.6454 11.0197 11.0197 12.0962 12.0962 16.0298 16.0298 21.8193 21.8193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2941 0.1636 ( 736 PWs) bands (ev): -8.7826 -8.7826 3.9601 3.9601 5.8544 5.8544 5.9521 5.9521 9.2197 9.2197 10.5466 10.5466 10.7242 10.7242 10.8648 10.8648 11.5726 11.5726 16.5953 16.5953 22.1337 22.1337 occupation numbers 1.0000 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 0.0924 0.0924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2941 0.2871 ( 741 PWs) bands (ev): -8.6851 -8.6851 3.8742 3.8742 5.8553 5.8553 6.1386 6.1386 8.8675 8.8675 10.6084 10.6084 10.8127 10.8127 10.9033 10.9033 11.2681 11.2681 17.0907 17.0907 21.1631 21.1631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8251 0.8251 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2941 0.4106 ( 739 PWs) bands (ev): -8.5700 -8.5700 3.9027 3.9027 5.7105 5.7105 5.7814 5.7814 9.0109 9.0109 10.6809 10.6809 10.8351 10.8351 10.9148 10.9148 11.3238 11.3238 17.6665 17.6665 20.5318 20.5318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4752 0.4752 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2941-0.7010 ( 734 PWs) bands (ev): -8.4808 -8.4808 4.1049 4.1049 5.0604 5.0604 5.5253 5.5253 9.4579 9.4579 10.6720 10.6720 10.8392 10.8392 10.9953 10.9953 11.4778 11.4778 18.5026 18.5026 20.2688 20.2688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4021 0.4021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2941-0.5775 ( 732 PWs) bands (ev): -8.4515 -8.4515 4.3105 4.3105 4.4721 4.4721 5.3760 5.3760 9.9639 9.9639 10.4927 10.4927 10.8234 10.8234 11.0668 11.0668 11.8290 11.8290 19.4432 19.4432 19.9888 19.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6824 0.6824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2941-0.4539 ( 730 PWs) bands (ev): -8.4936 -8.4936 3.7408 3.7408 4.8918 4.8918 5.3358 5.3358 10.2328 10.2328 10.4071 10.4071 10.7778 10.7778 11.2090 11.2090 12.2115 12.2115 18.4009 18.4009 20.0286 20.0286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9839 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2941-0.3304 ( 740 PWs) bands (ev): -8.5916 -8.5916 3.4414 3.4414 5.1807 5.1807 5.4868 5.4868 10.0410 10.0410 10.5871 10.5871 10.7623 10.7623 11.5445 11.5445 12.3360 12.3360 16.9381 16.9381 20.3943 20.3943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2941-0.2069 ( 745 PWs) bands (ev): -8.7078 -8.7078 3.4535 3.4535 5.3476 5.3476 5.6427 5.6427 10.0205 10.0205 10.5406 10.5406 10.6818 10.6818 11.8863 11.8863 12.2162 12.2162 15.9442 15.9442 20.7580 20.7580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2371-0.1668 ( 748 PWs) bands (ev): -8.6511 -8.6511 3.1447 3.1447 5.3631 5.3631 5.4493 5.4493 10.4123 10.4123 10.4803 10.4803 10.6461 10.6461 12.3790 12.3790 12.4075 12.4075 15.5951 15.5951 20.4998 20.4998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2371-0.0433 ( 743 PWs) bands (ev): -8.7113 -8.7113 3.4696 3.4696 5.3898 5.3898 5.5841 5.5841 10.0776 10.0776 10.4901 10.4901 10.6645 10.6645 11.8946 11.8946 12.2059 12.2059 15.9519 15.9519 20.8058 20.8058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2371 0.0802 ( 741 PWs) bands (ev): -8.7255 -8.7255 3.8083 3.8083 5.4880 5.4880 5.8331 5.8331 9.4920 9.4920 10.5888 10.5888 10.7608 10.7608 11.2790 11.2790 11.7029 11.7029 16.6598 16.6598 21.3334 21.3334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2371 0.2037 ( 739 PWs) bands (ev): -8.6884 -8.6884 3.8872 3.8872 5.9205 5.9205 6.0580 6.0580 8.8869 8.8869 10.5926 10.5926 10.8111 10.8111 10.8972 10.8972 11.2655 11.2655 17.0799 17.0799 21.2692 21.2692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8414 0.8414 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2371 0.3272 ( 739 PWs) bands (ev): -8.6157 -8.6157 3.8664 3.8664 6.1214 6.1214 6.2221 6.2221 8.5076 8.5076 10.4898 10.4898 10.8132 10.8132 10.9064 10.9064 11.0761 11.0761 17.2678 17.2678 20.6047 20.6047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8189 0.8189 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2371-0.7844 ( 737 PWs) bands (ev): -8.5357 -8.5357 3.9370 3.9370 5.7994 5.7994 5.9894 5.9894 8.7178 8.7178 10.7100 10.7100 10.8112 10.8112 10.9074 10.9074 11.0588 11.0588 17.6285 17.6285 20.2533 20.2533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8400 0.8400 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2371-0.6609 ( 740 PWs) bands (ev): -8.4782 -8.4782 4.1330 4.1330 4.9900 4.9900 5.7352 5.7352 9.2653 9.2653 10.7404 10.7404 10.8477 10.8477 11.0935 11.0935 11.2701 11.2701 18.3555 18.3555 20.2232 20.2232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.2644 0.2644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2371-0.5374 ( 731 PWs) bands (ev): -8.4636 -8.4636 3.9987 3.9987 4.6311 4.6311 5.4924 5.4924 9.8651 9.8651 10.6282 10.6282 10.7759 10.7759 11.2470 11.2470 11.8833 11.8833 18.9392 18.9392 19.7963 19.7963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9860 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2371-0.4139 ( 736 PWs) bands (ev): -8.4977 -8.4977 3.4052 3.4052 4.9892 4.9892 5.3371 5.3371 10.3350 10.3350 10.5077 10.5077 10.7001 10.7001 11.5884 11.5884 12.3839 12.3839 17.6572 17.6572 19.9331 19.9331 occupation numbers 1.0000 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 = 0.4000-0.2371-0.2904 ( 739 PWs) bands (ev): -8.5690 -8.5690 3.0972 3.0972 5.2719 5.2719 5.3331 5.3331 10.4170 10.4170 10.4936 10.4936 10.7458 10.7458 12.0479 12.0479 12.5866 12.5866 16.2549 16.2549 20.2494 20.2494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1209-0.2086 ( 743 PWs) bands (ev): -8.7113 -8.7113 3.4696 3.4696 5.3898 5.3898 5.5841 5.5841 10.0776 10.0776 10.4901 10.4901 10.6645 10.6645 11.8946 11.8946 12.2059 12.2059 15.9519 15.9519 20.8058 20.8058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1209-0.0850 ( 748 PWs) bands (ev): -8.8044 -8.8044 3.7177 3.7177 5.5741 5.5741 5.5825 5.5825 10.2092 10.2092 10.2639 10.2639 10.5544 10.5544 11.5142 11.5142 12.3517 12.3517 15.6510 15.6510 21.2249 21.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1209 0.0385 ( 736 PWs) bands (ev): -8.8357 -8.8357 3.9632 3.9632 5.6280 5.6280 5.7658 5.7658 9.7624 9.7624 10.4435 10.4435 10.6135 10.6135 11.0210 11.0210 12.0717 12.0717 16.0272 16.0272 21.8368 21.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1209 0.1620 ( 737 PWs) bands (ev): -8.7939 -8.7939 3.9694 3.9694 5.8730 5.8730 5.9503 5.9503 9.2409 9.2409 10.5253 10.5253 10.7293 10.7293 10.8434 10.8434 11.5521 11.5521 16.5876 16.5876 22.2135 22.2135 occupation numbers 1.0000 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 0.3304 0.3304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1209 0.2855 ( 735 PWs) bands (ev): -8.6954 -8.6954 3.8890 3.8890 5.8505 5.8505 6.1517 6.1517 8.8882 8.8882 10.5833 10.5833 10.7967 10.7967 10.9002 10.9002 11.2547 11.2547 17.0731 17.0731 21.2865 21.2865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9385 0.9385 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1209-0.8261 ( 744 PWs) bands (ev): -8.5773 -8.5773 3.9145 3.9145 5.7022 5.7022 5.7950 5.7950 9.0231 9.0231 10.6571 10.6571 10.8300 10.8300 10.9147 10.9147 11.3112 11.3112 17.6335 17.6335 20.6455 20.6455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5686 0.5686 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1209-0.7026 ( 733 PWs) bands (ev): -8.4841 -8.4841 4.1051 4.1051 5.0697 5.0697 5.5250 5.5250 9.4615 9.4615 10.6455 10.6455 10.8535 10.8535 11.0035 11.0035 11.4647 11.4647 18.4604 18.4604 20.3225 20.3225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1904 0.1904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1209-0.5791 ( 732 PWs) bands (ev): -8.4515 -8.4515 4.3105 4.3105 4.4721 4.4721 5.3760 5.3760 9.9639 9.9639 10.4927 10.4927 10.8234 10.8234 11.0668 11.0668 11.8290 11.8290 19.4432 19.4432 19.9888 19.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6824 0.6824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1209-0.4556 ( 734 PWs) bands (ev): -8.4925 -8.4925 3.7536 3.7536 4.8863 4.8863 5.3214 5.3214 10.2486 10.2486 10.4197 10.4197 10.7451 10.7451 11.2099 11.2099 12.2182 12.2182 18.4116 18.4116 20.1001 20.1001 occupation numbers 1.0000 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 = 0.4000-0.1209-0.3321 ( 737 PWs) bands (ev): -8.5919 -8.5919 3.4574 3.4574 5.2152 5.2152 5.4284 5.4284 10.0870 10.0870 10.5534 10.5534 10.7417 10.7417 11.5442 11.5442 12.3429 12.3429 16.9466 16.9466 20.4572 20.4572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0046-0.2503 ( 741 PWs) bands (ev): -8.7255 -8.7255 3.8083 3.8083 5.4880 5.4880 5.8331 5.8331 9.4920 9.4920 10.5888 10.5888 10.7608 10.7608 11.2790 11.2790 11.7029 11.7029 16.6598 16.6598 21.3334 21.3334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0046-0.1268 ( 736 PWs) bands (ev): -8.8357 -8.8357 3.9632 3.9632 5.6280 5.6280 5.7658 5.7658 9.7624 9.7624 10.4435 10.4435 10.6135 10.6135 11.0210 11.0210 12.0717 12.0717 16.0272 16.0272 21.8368 21.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0046-0.0033 ( 738 PWs) bands (ev): -8.8815 -8.8815 4.0600 4.0600 5.6533 5.6533 5.7165 5.7165 10.0772 10.0772 10.3014 10.3014 10.4877 10.4877 10.8177 10.8177 12.3311 12.3311 15.7618 15.7618 22.0400 22.0400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7647 0.7647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0046 0.1203 ( 739 PWs) bands (ev): -8.8463 -8.8463 3.9353 3.9353 5.6202 5.6202 5.8405 5.8405 9.7594 9.7594 10.4476 10.4476 10.5993 10.5993 11.0043 11.0043 12.0639 12.0639 16.0332 16.0332 21.6507 21.6507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0046 0.2438 ( 736 PWs) bands (ev): -8.7432 -8.7432 3.7846 3.7846 5.4786 5.4786 5.9290 5.9290 9.4879 9.4879 10.5895 10.5895 10.7305 10.7305 11.2697 11.2697 11.6782 11.6782 16.6693 16.6693 21.1730 21.1730 occupation numbers 1.0000 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 0.0000 0.0000 k = 0.4000-0.0046-0.8678 ( 736 PWs) bands (ev): -8.6107 -8.6107 3.7983 3.7983 5.2938 5.2938 5.6859 5.6859 9.5625 9.5625 10.6189 10.6189 10.7943 10.7943 11.0810 11.0810 11.8002 11.8002 17.5511 17.5511 20.8070 20.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9479 0.9479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0046-0.7443 ( 738 PWs) bands (ev): -8.4990 -8.4990 4.0159 4.0159 5.0198 5.0198 5.3244 5.3244 9.8795 9.8795 10.4692 10.4692 10.8384 10.8384 10.9890 10.9890 11.8194 11.8194 18.6128 18.6128 20.5372 20.5372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4162 0.4162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0046-0.6208 ( 733 PWs) bands (ev): -8.4515 -8.4515 4.2672 4.2672 4.6980 4.6980 5.2162 5.2162 10.1801 10.1801 10.2500 10.2500 10.8501 10.8501 11.0184 11.0184 11.7577 11.7577 19.4720 19.4720 19.9499 19.9499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2312 0.2312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0046-0.4973 ( 740 PWs) bands (ev): -8.4872 -8.4872 4.0142 4.0142 5.0352 5.0352 5.2765 5.2765 9.8665 9.8665 10.5138 10.5138 10.8314 10.8314 10.9942 10.9942 11.8365 11.8365 18.6952 18.6952 20.3598 20.3598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5429 0.5429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0046-0.3738 ( 734 PWs) bands (ev): -8.5922 -8.5922 3.8070 3.8070 5.3146 5.3146 5.5978 5.5978 9.5607 9.5607 10.6520 10.6520 10.8012 10.8012 11.0895 11.0895 11.8272 11.8272 17.5616 17.5616 20.8633 20.8633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9162 0.9162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1116-0.2920 ( 739 PWs) bands (ev): -8.6884 -8.6884 3.8872 3.8872 5.9205 5.9205 6.0580 6.0580 8.8869 8.8869 10.5926 10.5926 10.8111 10.8111 10.8972 10.8972 11.2655 11.2655 17.0799 17.0799 21.2692 21.2692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8414 0.8414 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1116-0.1685 ( 737 PWs) bands (ev): -8.7939 -8.7939 3.9694 3.9694 5.8730 5.8730 5.9503 5.9503 9.2409 9.2409 10.5253 10.5253 10.7293 10.7293 10.8434 10.8434 11.5521 11.5521 16.5876 16.5876 22.2135 22.2135 occupation numbers 1.0000 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 0.3304 0.3304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1116-0.0450 ( 739 PWs) bands (ev): -8.8463 -8.8463 3.9353 3.9353 5.6202 5.6202 5.8405 5.8405 9.7594 9.7594 10.4476 10.4476 10.5993 10.5993 11.0043 11.0043 12.0639 12.0639 16.0332 16.0332 21.6507 21.6507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1116 0.0785 ( 744 PWs) bands (ev): -8.8257 -8.8257 3.6654 3.6654 5.5988 5.5988 5.6841 5.6841 10.1845 10.1845 10.2537 10.2537 10.5628 10.5628 11.4818 11.4818 12.3399 12.3399 15.6675 15.6675 21.0234 21.0234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1116 0.2021 ( 738 PWs) bands (ev): -8.7399 -8.7399 3.4216 3.4216 5.4392 5.4392 5.6768 5.6768 10.0549 10.0549 10.4949 10.4949 10.6326 10.6326 11.8698 11.8698 12.1789 12.1789 15.9861 15.9861 20.6062 20.6062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1116-0.9095 ( 739 PWs) bands (ev): -8.6215 -8.6215 3.4220 3.4220 5.2428 5.2428 5.5292 5.5292 10.0708 10.0708 10.5443 10.5443 10.7072 10.7072 11.5273 11.5273 12.3062 12.3062 16.9934 16.9934 20.2707 20.2707 occupation numbers 1.0000 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 = 0.4000 0.1116-0.7860 ( 733 PWs) bands (ev): -8.5157 -8.5157 3.7263 3.7263 4.8955 4.8955 5.4128 5.4128 10.2423 10.2423 10.3635 10.3635 10.7605 10.7605 11.1948 11.1948 12.1895 12.1895 18.4388 18.4388 19.9640 19.9640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1116-0.6625 ( 727 PWs) bands (ev): -8.4631 -8.4631 4.2858 4.2858 4.4607 4.4607 5.4549 5.4549 9.9208 9.9208 10.5025 10.5025 10.8326 10.8326 11.0587 11.0587 11.8152 11.8152 19.4016 19.4016 20.0251 20.0251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5206 0.5206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1116-0.5390 ( 733 PWs) bands (ev): -8.4838 -8.4838 4.0913 4.0913 5.0217 5.0217 5.5966 5.5966 9.4348 9.4348 10.6749 10.6749 10.8538 10.8538 10.9967 10.9967 11.4681 11.4681 18.5241 18.5241 20.1608 20.1608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1865 0.1865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1116-0.4155 ( 739 PWs) bands (ev): -8.5700 -8.5700 3.9027 3.9027 5.7105 5.7105 5.7814 5.7814 9.0109 9.0109 10.6809 10.6809 10.8351 10.8351 10.9148 10.9148 11.3238 11.3238 17.6665 17.6665 20.5318 20.5318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4752 0.4752 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2279-0.3337 ( 739 PWs) bands (ev): -8.6157 -8.6157 3.8664 3.8664 6.1214 6.1214 6.2221 6.2221 8.5076 8.5076 10.4898 10.4898 10.8132 10.8132 10.9064 10.9064 11.0761 11.0761 17.2678 17.2678 20.6047 20.6047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8189 0.8189 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2279-0.2102 ( 735 PWs) bands (ev): -8.6954 -8.6954 3.8890 3.8890 5.8505 5.8505 6.1517 6.1517 8.8882 8.8882 10.5833 10.5833 10.7967 10.7967 10.9002 10.9002 11.2547 11.2547 17.0731 17.0731 21.2865 21.2865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9385 0.9385 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2279-0.0867 ( 736 PWs) bands (ev): -8.7432 -8.7432 3.7846 3.7846 5.4786 5.4786 5.9290 5.9290 9.4879 9.4879 10.5895 10.5895 10.7305 10.7305 11.2697 11.2697 11.6782 11.6782 16.6693 16.6693 21.1730 21.1730 occupation numbers 1.0000 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 0.0000 0.0000 k = 0.4000 0.2279 0.0368 ( 738 PWs) bands (ev): -8.7399 -8.7399 3.4216 3.4216 5.4392 5.4392 5.6768 5.6768 10.0549 10.0549 10.4949 10.4949 10.6326 10.6326 11.8698 11.8698 12.1789 12.1789 15.9861 15.9861 20.6062 20.6062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2279 0.1603 ( 748 PWs) bands (ev): -8.6869 -8.6869 3.0980 3.0980 5.4831 5.4831 5.4874 5.4874 10.4266 10.4266 10.4321 10.4321 10.6069 10.6069 12.3568 12.3568 12.3691 12.3691 15.6560 15.6560 20.2930 20.2930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2279-0.9512 ( 741 PWs) bands (ev): -8.6057 -8.6057 3.0589 3.0589 5.3545 5.3545 5.3997 5.3997 10.4281 10.4281 10.4579 10.4579 10.6871 10.6871 12.0265 12.0265 12.5476 12.5476 16.3387 16.3387 20.0415 20.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2279-0.8277 ( 729 PWs) bands (ev): -8.5279 -8.5279 3.3723 3.3723 5.0173 5.0173 5.4356 5.4356 10.2867 10.2867 10.5093 10.5093 10.6772 10.6772 11.5697 11.5697 12.3534 12.3534 17.7588 17.7588 19.7263 19.7263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2279-0.7042 ( 725 PWs) bands (ev): -8.4823 -8.4823 3.9689 3.9689 4.6305 4.6305 5.5889 5.5889 9.8207 9.8207 10.6311 10.6311 10.7719 10.7719 11.2348 11.2348 11.8661 11.8661 18.9935 18.9935 19.7115 19.7115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9895 0.9895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2279-0.5807 ( 733 PWs) bands (ev): -8.4851 -8.4851 4.1271 4.1271 4.9390 4.9390 5.8286 5.8286 9.2346 9.2346 10.7470 10.7470 10.8523 10.8523 11.0877 11.0877 11.2631 11.2631 18.3639 18.3639 20.2080 20.2080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.2043 0.2043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2279-0.4572 ( 741 PWs) bands (ev): -8.5356 -8.5356 3.9302 3.9302 5.7259 5.7259 6.0805 6.0805 8.7018 8.7018 10.7225 10.7225 10.8085 10.8085 10.9092 10.9092 11.0578 11.0578 17.6420 17.6420 20.2061 20.2061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.8647 0.8647 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8184 0.0417 ( 737 PWs) bands (ev): -8.5357 -8.5357 3.9370 3.9370 5.7994 5.7994 5.9894 5.9894 8.7178 8.7178 10.7100 10.7100 10.8112 10.8112 10.9074 10.9074 11.0588 11.0588 17.6285 17.6285 20.2533 20.2533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8400 0.8400 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8184 0.1652 ( 744 PWs) bands (ev): -8.5773 -8.5773 3.9145 3.9145 5.7022 5.7022 5.7950 5.7950 9.0231 9.0231 10.6571 10.6571 10.8300 10.8300 10.9147 10.9147 11.3112 11.3112 17.6335 17.6335 20.6455 20.6455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5686 0.5686 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8184 0.2887 ( 736 PWs) bands (ev): -8.6107 -8.6107 3.7983 3.7983 5.2938 5.2938 5.6859 5.6859 9.5625 9.5625 10.6189 10.6189 10.7943 10.7943 11.0810 11.0810 11.8002 11.8002 17.5511 17.5511 20.8070 20.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9479 0.9479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8184 0.4122 ( 739 PWs) bands (ev): -8.6215 -8.6215 3.4220 3.4220 5.2428 5.2428 5.5292 5.5292 10.0708 10.0708 10.5443 10.5443 10.7072 10.7072 11.5273 11.5273 12.3062 12.3062 16.9934 16.9934 20.2707 20.2707 occupation numbers 1.0000 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 = 0.4000-0.8184 0.5357 ( 741 PWs) bands (ev): -8.6057 -8.6057 3.0589 3.0589 5.3545 5.3545 5.3997 5.3997 10.4281 10.4281 10.4579 10.4579 10.6871 10.6871 12.0265 12.0265 12.5476 12.5476 16.3387 16.3387 20.0415 20.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8184-0.5758 ( 734 PWs) bands (ev): -8.5711 -8.5711 2.9704 2.9704 5.2678 5.2678 5.4257 5.4257 10.3645 10.3645 10.5523 10.5523 10.7391 10.7391 12.2913 12.2913 12.3675 12.3675 16.4337 16.4337 19.9051 19.9051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8184-0.4523 ( 738 PWs) bands (ev): -8.5322 -8.5322 3.2277 3.2277 5.1094 5.1094 5.4189 5.4189 10.3187 10.3187 10.4650 10.4650 10.7414 10.7414 11.8239 11.8239 12.2930 12.2930 17.4184 17.4184 19.7196 19.7196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8184-0.3288 ( 732 PWs) bands (ev): -8.5024 -8.5024 3.7506 3.7506 4.8819 4.8819 5.4874 5.4874 9.9619 9.9619 10.5107 10.5107 10.8024 10.8024 11.3466 11.3466 11.9180 11.9180 18.5602 18.5602 19.7514 19.7514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9096 0.9096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8184-0.2053 ( 735 PWs) bands (ev): -8.4912 -8.4912 4.1025 4.1025 5.0178 5.0178 5.6082 5.6082 9.4445 9.4445 10.6507 10.6507 10.8434 10.8434 10.9942 10.9942 11.4652 11.4652 18.4606 18.4606 20.3593 20.3593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3293 0.3293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8184-0.0818 ( 735 PWs) bands (ev): -8.5032 -8.5032 4.0204 4.0204 5.6459 5.6459 5.7301 5.7301 8.9399 8.9399 10.7331 10.7331 10.7909 10.7909 10.9078 10.9078 11.1424 11.1424 17.9307 17.9307 20.1770 20.1770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9588 0.9588 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7021-0.0000 ( 740 PWs) bands (ev): -8.4782 -8.4782 4.1330 4.1330 4.9900 4.9900 5.7352 5.7352 9.2653 9.2653 10.7404 10.7404 10.8477 10.8477 11.0935 11.0935 11.2701 11.2701 18.3555 18.3555 20.2232 20.2232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.2644 0.2644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7021 0.1235 ( 733 PWs) bands (ev): -8.4841 -8.4841 4.1051 4.1051 5.0697 5.0697 5.5250 5.5250 9.4615 9.4615 10.6455 10.6455 10.8535 10.8535 11.0035 11.0035 11.4647 11.4647 18.4604 18.4604 20.3225 20.3225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1904 0.1904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7021 0.2470 ( 738 PWs) bands (ev): -8.4990 -8.4990 4.0159 4.0159 5.0198 5.0198 5.3244 5.3244 9.8795 9.8795 10.4692 10.4692 10.8384 10.8384 10.9890 10.9890 11.8194 11.8194 18.6128 18.6128 20.5372 20.5372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4162 0.4162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7021 0.3705 ( 733 PWs) bands (ev): -8.5157 -8.5157 3.7263 3.7263 4.8955 4.8955 5.4128 5.4128 10.2423 10.2423 10.3635 10.3635 10.7605 10.7605 11.1948 11.1948 12.1895 12.1895 18.4388 18.4388 19.9640 19.9640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7021 0.4940 ( 729 PWs) bands (ev): -8.5279 -8.5279 3.3723 3.3723 5.0173 5.0173 5.4356 5.4356 10.2867 10.2867 10.5093 10.5093 10.6772 10.6772 11.5697 11.5697 12.3534 12.3534 17.7588 17.7588 19.7263 19.7263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7021-0.6175 ( 738 PWs) bands (ev): -8.5322 -8.5322 3.2277 3.2277 5.1094 5.1094 5.4189 5.4189 10.3187 10.3187 10.4650 10.4650 10.7414 10.7414 11.8239 11.8239 12.2930 12.2930 17.4184 17.4184 19.7196 19.7196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7021-0.4940 ( 729 PWs) bands (ev): -8.5279 -8.5279 3.3723 3.3723 5.0173 5.0173 5.4356 5.4356 10.2867 10.2867 10.5093 10.5093 10.6772 10.6772 11.5697 11.5697 12.3534 12.3534 17.7588 17.7588 19.7263 19.7263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7021-0.3705 ( 733 PWs) bands (ev): -8.5157 -8.5157 3.7263 3.7263 4.8955 4.8955 5.4128 5.4128 10.2423 10.2423 10.3635 10.3635 10.7605 10.7605 11.1948 11.1948 12.1895 12.1895 18.4388 18.4388 19.9640 19.9640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7021-0.2470 ( 738 PWs) bands (ev): -8.4990 -8.4990 4.0159 4.0159 5.0198 5.0198 5.3244 5.3244 9.8795 9.8795 10.4692 10.4692 10.8384 10.8384 10.9890 10.9890 11.8194 11.8194 18.6128 18.6128 20.5372 20.5372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4162 0.4162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7021-0.1235 ( 733 PWs) bands (ev): -8.4841 -8.4841 4.1051 4.1051 5.0697 5.0697 5.5250 5.5250 9.4615 9.4615 10.6455 10.6455 10.8535 10.8535 11.0035 11.0035 11.4647 11.4647 18.4604 18.4604 20.3225 20.3225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1904 0.1904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5859-0.0417 ( 731 PWs) bands (ev): -8.4636 -8.4636 3.9987 3.9987 4.6311 4.6311 5.4924 5.4924 9.8651 9.8651 10.6282 10.6282 10.7759 10.7759 11.2470 11.2470 11.8833 11.8833 18.9392 18.9392 19.7963 19.7963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9860 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5859 0.0818 ( 732 PWs) bands (ev): -8.4515 -8.4515 4.3105 4.3105 4.4721 4.4721 5.3760 5.3760 9.9639 9.9639 10.4927 10.4927 10.8234 10.8234 11.0668 11.0668 11.8290 11.8290 19.4432 19.4432 19.9888 19.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6824 0.6824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5859 0.2053 ( 733 PWs) bands (ev): -8.4515 -8.4515 4.2672 4.2672 4.6980 4.6980 5.2162 5.2162 10.1801 10.1801 10.2500 10.2500 10.8501 10.8501 11.0184 11.0184 11.7577 11.7577 19.4720 19.4720 19.9499 19.9499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2312 0.2312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5859 0.3288 ( 727 PWs) bands (ev): -8.4631 -8.4631 4.2858 4.2858 4.4607 4.4607 5.4549 5.4549 9.9208 9.9208 10.5025 10.5025 10.8326 10.8326 11.0587 11.0587 11.8152 11.8152 19.4016 19.4016 20.0251 20.0251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5206 0.5206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5859 0.4523 ( 725 PWs) bands (ev): -8.4823 -8.4823 3.9689 3.9689 4.6305 4.6305 5.5889 5.5889 9.8207 9.8207 10.6311 10.6311 10.7719 10.7719 11.2348 11.2348 11.8661 11.8661 18.9935 18.9935 19.7115 19.7115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9895 0.9895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5859-0.6592 ( 732 PWs) bands (ev): -8.5024 -8.5024 3.7506 3.7506 4.8819 4.8819 5.4874 5.4874 9.9619 9.9619 10.5107 10.5107 10.8024 10.8024 11.3466 11.3466 11.9180 11.9180 18.5602 18.5602 19.7514 19.7514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9096 0.9096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5859-0.5357 ( 733 PWs) bands (ev): -8.5157 -8.5157 3.7263 3.7263 4.8955 4.8955 5.4128 5.4128 10.2423 10.2423 10.3635 10.3635 10.7605 10.7605 11.1948 11.1948 12.1895 12.1895 18.4388 18.4388 19.9640 19.9640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5859-0.4122 ( 734 PWs) bands (ev): -8.5167 -8.5167 3.7778 3.7778 4.7633 4.7633 5.4458 5.4458 10.2675 10.2675 10.4737 10.4737 10.6976 10.6976 11.0784 11.0784 12.3491 12.3491 18.4226 18.4226 20.3871 20.3871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5859-0.2887 ( 737 PWs) bands (ev): -8.5043 -8.5043 3.7474 3.7474 4.8613 4.8613 5.3911 5.3911 10.2503 10.2503 10.3629 10.3629 10.7851 10.7851 11.2048 11.2048 12.1923 12.1923 18.3578 18.3578 20.1411 20.1411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9728 0.9728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5859-0.1652 ( 733 PWs) bands (ev): -8.4837 -8.4837 3.7760 3.7760 4.8751 4.8751 5.4080 5.4080 9.9945 9.9945 10.4959 10.4959 10.8335 10.8335 11.3677 11.3677 11.9223 11.9223 18.4609 18.4609 19.9040 19.9040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5051 0.5051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4696-0.0834 ( 736 PWs) bands (ev): -8.4977 -8.4977 3.4052 3.4052 4.9892 4.9892 5.3371 5.3371 10.3350 10.3350 10.5077 10.5077 10.7001 10.7001 11.5884 11.5884 12.3839 12.3839 17.6572 17.6572 19.9331 19.9331 occupation numbers 1.0000 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 = 0.4000-0.4696 0.0401 ( 734 PWs) bands (ev): -8.4925 -8.4925 3.7536 3.7536 4.8863 4.8863 5.3214 5.3214 10.2486 10.2486 10.4197 10.4197 10.7451 10.7451 11.2099 11.2099 12.2182 12.2182 18.4116 18.4116 20.1001 20.1001 occupation numbers 1.0000 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 = 0.4000-0.4696 0.1636 ( 740 PWs) bands (ev): -8.4872 -8.4872 4.0142 4.0142 5.0352 5.0352 5.2765 5.2765 9.8665 9.8665 10.5138 10.5138 10.8314 10.8314 10.9942 10.9942 11.8365 11.8365 18.6952 18.6952 20.3598 20.3598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5429 0.5429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4696 0.2871 ( 733 PWs) bands (ev): -8.4838 -8.4838 4.0913 4.0913 5.0217 5.0217 5.5966 5.5966 9.4348 9.4348 10.6749 10.6749 10.8538 10.8538 10.9967 10.9967 11.4681 11.4681 18.5241 18.5241 20.1608 20.1608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1865 0.1865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4696 0.4106 ( 733 PWs) bands (ev): -8.4851 -8.4851 4.1271 4.1271 4.9390 4.9390 5.8286 5.8286 9.2346 9.2346 10.7470 10.7470 10.8523 10.8523 11.0877 11.0877 11.2631 11.2631 18.3639 18.3639 20.2080 20.2080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.2043 0.2043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4696-0.7010 ( 735 PWs) bands (ev): -8.4912 -8.4912 4.1025 4.1025 5.0178 5.0178 5.6082 5.6082 9.4445 9.4445 10.6507 10.6507 10.8434 10.8434 10.9942 10.9942 11.4652 11.4652 18.4606 18.4606 20.3593 20.3593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3293 0.3293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4696-0.5775 ( 738 PWs) bands (ev): -8.4990 -8.4990 4.0159 4.0159 5.0198 5.0198 5.3244 5.3244 9.8795 9.8795 10.4692 10.4692 10.8384 10.8384 10.9890 10.9890 11.8194 11.8194 18.6128 18.6128 20.5372 20.5372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4162 0.4162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4696-0.4539 ( 737 PWs) bands (ev): -8.5043 -8.5043 3.7474 3.7474 4.8613 4.8613 5.3911 5.3911 10.2503 10.2503 10.3629 10.3629 10.7851 10.7851 11.2048 11.2048 12.1923 12.1923 18.3578 18.3578 20.1411 20.1411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9728 0.9728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4696-0.3304 ( 737 PWs) bands (ev): -8.5050 -8.5050 3.4019 3.4019 4.9434 4.9434 5.4126 5.4126 10.2694 10.2694 10.5460 10.5460 10.7198 10.7198 11.5899 11.5899 12.3615 12.3615 17.6421 17.6421 19.9396 19.9396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4696-0.2069 ( 738 PWs) bands (ev): -8.5021 -8.5021 3.2590 3.2590 5.0433 5.0433 5.3638 5.3638 10.3217 10.3217 10.4890 10.4890 10.7925 10.7925 11.8508 11.8508 12.3077 12.3077 17.3015 17.3015 19.9292 19.9292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9540 0.9540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3534-0.1251 ( 739 PWs) bands (ev): -8.5690 -8.5690 3.0972 3.0972 5.2719 5.2719 5.3331 5.3331 10.4170 10.4170 10.4936 10.4936 10.7458 10.7458 12.0479 12.0479 12.5866 12.5866 16.2549 16.2549 20.2494 20.2494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3534-0.0016 ( 737 PWs) bands (ev): -8.5919 -8.5919 3.4574 3.4574 5.2152 5.2152 5.4284 5.4284 10.0870 10.0870 10.5534 10.5534 10.7417 10.7417 11.5442 11.5442 12.3429 12.3429 16.9466 16.9466 20.4572 20.4572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3534 0.1219 ( 734 PWs) bands (ev): -8.5922 -8.5922 3.8070 3.8070 5.3146 5.3146 5.5978 5.5978 9.5607 9.5607 10.6520 10.6520 10.8012 10.8012 11.0895 11.0895 11.8272 11.8272 17.5616 17.5616 20.8633 20.8633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9162 0.9162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3534 0.2454 ( 739 PWs) bands (ev): -8.5700 -8.5700 3.9027 3.9027 5.7105 5.7105 5.7814 5.7814 9.0109 9.0109 10.6809 10.6809 10.8351 10.8351 10.9148 10.9148 11.3238 11.3238 17.6665 17.6665 20.5318 20.5318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4752 0.4752 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3534 0.3689 ( 741 PWs) bands (ev): -8.5356 -8.5356 3.9302 3.9302 5.7259 5.7259 6.0805 6.0805 8.7018 8.7018 10.7225 10.7225 10.8085 10.8085 10.9092 10.9092 11.0578 11.0578 17.6420 17.6420 20.2061 20.2061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.8647 0.8647 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3534-0.7427 ( 735 PWs) bands (ev): -8.5032 -8.5032 4.0204 4.0204 5.6459 5.6459 5.7301 5.7301 8.9399 8.9399 10.7331 10.7331 10.7909 10.7909 10.9078 10.9078 11.1424 11.1424 17.9307 17.9307 20.1770 20.1770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9588 0.9588 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3534-0.6192 ( 733 PWs) bands (ev): -8.4841 -8.4841 4.1051 4.1051 5.0697 5.0697 5.5250 5.5250 9.4615 9.4615 10.6455 10.6455 10.8535 10.8535 11.0035 11.0035 11.4647 11.4647 18.4604 18.4604 20.3225 20.3225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1904 0.1904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3534-0.4957 ( 733 PWs) bands (ev): -8.4837 -8.4837 3.7760 3.7760 4.8751 4.8751 5.4080 5.4080 9.9945 9.9945 10.4959 10.4959 10.8335 10.8335 11.3677 11.3677 11.9223 11.9223 18.4609 18.4609 19.9040 19.9040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5051 0.5051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3534-0.3721 ( 738 PWs) bands (ev): -8.5021 -8.5021 3.2590 3.2590 5.0433 5.0433 5.3638 5.3638 10.3217 10.3217 10.4890 10.4890 10.7925 10.7925 11.8508 11.8508 12.3077 12.3077 17.3015 17.3015 19.9292 19.9292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9540 0.9540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3534-0.2486 ( 737 PWs) bands (ev): -8.5342 -8.5342 3.0047 3.0047 5.1604 5.1604 5.3897 5.3897 10.3384 10.3384 10.6077 10.6077 10.8039 10.8039 12.3292 12.3292 12.3835 12.3835 16.3306 16.3306 20.1132 20.1132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9000 0.9000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2964 0.2086 ( 742 PWs) bands (ev): -8.5328 -8.5328 2.8258 2.8258 5.2377 5.2377 5.3241 5.3241 10.5111 10.5111 10.5827 10.5827 10.8132 10.8132 12.5759 12.5759 12.6080 12.6080 15.7471 15.7471 20.1734 20.1734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8192 0.8192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2964 0.3321 ( 743 PWs) bands (ev): -8.5344 -8.5344 3.0116 3.0116 5.2065 5.2065 5.3322 5.3322 10.4084 10.4084 10.5554 10.5554 10.7789 10.7789 12.3136 12.3136 12.4033 12.4033 16.3377 16.3377 20.1328 20.1328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9825 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2964 0.4556 ( 736 PWs) bands (ev): -8.5371 -8.5371 3.4865 3.4865 5.0570 5.0570 5.5015 5.5015 9.9349 9.9349 10.6287 10.6287 10.7987 10.7987 11.8110 11.8110 11.8964 11.8964 17.4421 17.4421 20.1618 20.1618 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 0.9295 0.9295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2964 0.5791 ( 740 PWs) bands (ev): -8.5376 -8.5376 3.8972 3.8972 5.1897 5.1897 5.7508 5.7508 9.3241 9.3241 10.7203 10.7203 10.8454 10.8454 11.2712 11.2712 11.3563 11.3563 17.9055 17.9055 20.4492 20.4492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.2990 0.2990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2964 0.7026 ( 737 PWs) bands (ev): -8.5357 -8.5357 3.9370 3.9370 5.7994 5.7994 5.9894 5.9894 8.7178 8.7178 10.7100 10.7100 10.8112 10.8112 10.9074 10.9074 11.0588 11.0588 17.6285 17.6285 20.2533 20.2533 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0.5686 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7614 0.2887 ( 736 PWs) bands (ev): -8.6107 -8.6107 3.7983 3.7983 5.2938 5.2938 5.6859 5.6859 9.5625 9.5625 10.6189 10.6189 10.7943 10.7943 11.0810 11.0810 11.8002 11.8002 17.5511 17.5511 20.8070 20.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9479 0.9479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7614 0.4122 ( 739 PWs) bands (ev): -8.6215 -8.6215 3.4220 3.4220 5.2428 5.2428 5.5292 5.5292 10.0708 10.0708 10.5443 10.5443 10.7072 10.7072 11.5273 11.5273 12.3062 12.3062 16.9934 16.9934 20.2707 20.2707 occupation numbers 1.0000 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 =-0.5000 0.7614 0.5357 ( 741 PWs) bands (ev): -8.6057 -8.6057 3.0589 3.0589 5.3545 5.3545 5.3997 5.3997 10.4281 10.4281 10.4579 10.4579 10.6871 10.6871 12.0265 12.0265 12.5476 12.5476 16.3387 16.3387 20.0415 20.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7614-0.5758 ( 734 PWs) bands (ev): -8.5711 -8.5711 2.9704 2.9704 5.2678 5.2678 5.4257 5.4257 10.3645 10.3645 10.5523 10.5523 10.7391 10.7391 12.2913 12.2913 12.3675 12.3675 16.4337 16.4337 19.9051 19.9051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7614-0.4523 ( 738 PWs) bands (ev): -8.5322 -8.5322 3.2277 3.2277 5.1094 5.1094 5.4189 5.4189 10.3187 10.3187 10.4650 10.4650 10.7414 10.7414 11.8239 11.8239 12.2930 12.2930 17.4184 17.4184 19.7196 19.7196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7614-0.3288 ( 732 PWs) bands (ev): -8.5024 -8.5024 3.7506 3.7506 4.8819 4.8819 5.4874 5.4874 9.9619 9.9619 10.5107 10.5107 10.8024 10.8024 11.3466 11.3466 11.9180 11.9180 18.5602 18.5602 19.7514 19.7514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9096 0.9096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7614-0.2053 ( 735 PWs) bands (ev): -8.4912 -8.4912 4.1025 4.1025 5.0178 5.0178 5.6082 5.6082 9.4445 9.4445 10.6507 10.6507 10.8434 10.8434 10.9942 10.9942 11.4652 11.4652 18.4606 18.4606 20.3593 20.3593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3293 0.3293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7614-0.0818 ( 735 PWs) bands (ev): -8.5032 -8.5032 4.0204 4.0204 5.6459 5.6459 5.7301 5.7301 8.9399 8.9399 10.7331 10.7331 10.7909 10.7909 10.9078 10.9078 11.1424 11.1424 17.9307 17.9307 20.1770 20.1770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9588 0.9588 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2848 0.4171 ( 740 PWs) bands (ev): -8.5346 -8.5346 3.9075 3.9075 6.0866 6.0866 6.1902 6.1902 8.4030 8.4030 10.5340 10.5340 10.7981 10.7981 10.9144 10.9144 10.9744 10.9744 17.4213 17.4213 20.1371 20.1371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9324 0.9324 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2848 0.5406 ( 735 PWs) bands (ev): -8.5396 -8.5396 3.9394 3.9394 5.7203 5.7203 6.0857 6.0857 8.7098 8.7098 10.6988 10.6988 10.8130 10.8130 10.9078 10.9078 11.0547 11.0547 17.6187 17.6187 20.2849 20.2849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8214 0.8214 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2848 0.6641 ( 739 PWs) bands (ev): -8.5517 -8.5517 3.8889 3.8889 5.1529 5.1529 5.8497 5.8497 9.3068 9.3068 10.7156 10.7156 10.8248 10.8248 11.2676 11.2676 11.3413 11.3413 17.9008 17.9008 20.4589 20.4589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.6588 0.6588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2848 0.7876 ( 733 PWs) bands (ev): -8.5637 -8.5637 3.4507 3.4507 5.0804 5.0804 5.6018 5.6018 9.9041 9.9041 10.6275 10.6275 10.7684 10.7684 11.7898 11.7898 11.8748 11.8748 17.5091 17.5091 19.9781 19.9781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9919 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2848 0.9111 ( 734 PWs) bands (ev): -8.5711 -8.5711 2.9704 2.9704 5.2678 5.2678 5.4257 5.4257 10.3645 10.3645 10.5523 10.5523 10.7391 10.7391 12.2913 12.2913 12.3675 12.3675 16.4337 16.4337 19.9051 19.9051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2848-0.2004 ( 730 PWs) bands (ev): -8.5734 -8.5734 2.7847 2.7847 5.3613 5.3613 5.3648 5.3648 10.5180 10.5180 10.5293 10.5293 10.7603 10.7603 12.5536 12.5536 12.5648 12.5648 15.8513 15.8513 19.9430 19.9430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8338 ev ! total energy = -93.52244327 Ry Harris-Foulkes estimate = -93.52244328 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -2.07715577 Ry hartree contribution = 15.77024830 Ry xc contribution = -38.14363506 Ry ewald contribution = -69.07142069 Ry smearing contrib. (-TS) = -0.00048006 Ry convergence has been achieved in 13 iterations Writing output data file FeO.save init_run : 4.59s CPU 5.32s WALL ( 1 calls) electrons : 129.96s CPU 132.45s WALL ( 1 calls) Called by init_run: wfcinit : 3.56s CPU 3.84s WALL ( 1 calls) potinit : 0.05s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 111.13s CPU 112.94s WALL ( 13 calls) sum_band : 18.37s CPU 18.77s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.12s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.09s WALL ( 14 calls) newd : 0.34s CPU 0.36s WALL ( 14 calls) mix_rho : 0.05s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.27s WALL ( 13608 calls) cegterg : 106.86s CPU 109.69s WALL ( 6552 calls) Called by sum_band: sum_band:bec : 1.38s CPU 1.54s WALL ( 6552 calls) addusdens : 0.09s CPU 0.09s WALL ( 13 calls) Called by *egterg: h_psi : 72.53s CPU 81.70s WALL ( 23753 calls) s_psi : 4.45s CPU 4.78s WALL ( 23753 calls) g_psi : 0.05s CPU 0.08s WALL ( 16697 calls) cdiaghg : 18.77s CPU 18.77s WALL ( 23249 calls) cegterg:over : 2.74s CPU 2.75s WALL ( 16697 calls) cegterg:upda : 0.43s CPU 0.48s WALL ( 16697 calls) cegterg:last : 0.22s CPU 0.24s WALL ( 6552 calls) Called by h_psi: h_psi:vloc : 67.24s CPU 76.13s WALL ( 23753 calls) h_psi:vnl : 5.27s CPU 5.49s WALL ( 23753 calls) add_vuspsi : 2.40s CPU 2.79s WALL ( 23753 calls) General routines calbec : 3.87s CPU 3.55s WALL ( 30305 calls) fft : 0.14s CPU 0.21s WALL ( 418 calls) ffts : 0.03s CPU 0.02s WALL ( 108 calls) fftw : 79.94s CPU 87.87s WALL ( 1735284 calls) interpolate : 0.05s CPU 0.05s WALL ( 108 calls) Parallel routines fft_scatter : 63.52s CPU 65.38s WALL ( 1735810 calls) PWSCF : 2m26.24s CPU 2m33.70s WALL This run was terminated on: 13:31:44 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=