Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:17:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 67 43 13 1625 846 148 Max 68 44 14 1628 865 151 Sum 2425 1575 489 58535 30753 5385 bravais-lattice index = 14 lattice parameter (alat) = 14.3148 a.u. unit-cell volume = 756.5231 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.314839 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.842612 celldm(5)= 0.842612 celldm(6)= 0.842612 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.842612 0.538522 0.000000 ) a(3) = ( 0.842612 0.246262 0.478916 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.564675 -0.954848 ) b(2) = ( 0.000000 1.856935 -0.954848 ) b(3) = ( 0.000000 0.000000 2.088048 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 I 7.00 126.90450 I( 1.00) Zn 12.00 65.40900 Zn( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.2982925), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.5965850), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.8948776), wk = 0.0058309 k( 5) = ( 0.0000000 0.2652765 -0.1364068), wk = 0.0058309 k( 6) = ( 0.0000000 0.2652765 0.1618857), wk = 0.0058309 k( 7) = ( 0.0000000 0.2652765 0.4601782), wk = 0.0058309 k( 8) = ( 0.0000000 0.2652765 0.7584708), wk = 0.0058309 k( 9) = ( 0.0000000 0.2652765 -1.0312844), wk = 0.0058309 k( 10) = ( 0.0000000 0.2652765 -0.7329918), wk = 0.0058309 k( 11) = ( 0.0000000 0.2652765 -0.4346993), wk = 0.0058309 k( 12) = ( 0.0000000 0.5305530 -0.2728136), wk = 0.0058309 k( 13) = ( 0.0000000 0.5305530 0.0254789), wk = 0.0058309 k( 14) = ( 0.0000000 0.5305530 0.3237714), wk = 0.0058309 k( 15) = ( 0.0000000 0.5305530 0.6220640), wk = 0.0058309 k( 16) = ( 0.0000000 0.5305530 -1.1676911), wk = 0.0058309 k( 17) = ( 0.0000000 0.5305530 -0.8693986), wk = 0.0058309 k( 18) = ( 0.0000000 0.5305530 -0.5711061), wk = 0.0058309 k( 19) = ( 0.0000000 0.7958295 -0.4092204), wk = 0.0058309 k( 20) = ( 0.0000000 0.7958295 -0.1109279), wk = 0.0058309 k( 21) = ( 0.0000000 0.7958295 0.1873647), wk = 0.0058309 k( 22) = ( 0.0000000 0.7958295 0.4856572), wk = 0.0058309 k( 23) = ( 0.0000000 0.7958295 -1.3040979), wk = 0.0058309 k( 24) = ( 0.0000000 0.7958295 -1.0058054), wk = 0.0058309 k( 25) = ( 0.0000000 0.7958295 -0.7075129), wk = 0.0058309 k( 26) = ( 0.1428571 -0.2235251 -0.1364068), wk = 0.0058309 k( 27) = ( 0.1428571 -0.2235251 0.1618857), wk = 0.0058309 k( 28) = ( 0.1428571 -0.2235251 0.4601782), wk = 0.0058309 k( 29) = ( 0.1428571 -0.2235251 0.7584708), wk = 0.0058309 k( 30) = ( 0.1428571 -0.2235251 -1.0312844), wk = 0.0058309 k( 31) = ( 0.1428571 -0.2235251 -0.7329918), wk = 0.0058309 k( 32) = ( 0.1428571 -0.2235251 -0.4346993), wk = 0.0058309 k( 33) = ( 0.1428571 0.0417514 -0.2728136), wk = 0.0058309 k( 34) = ( 0.1428571 0.0417514 0.0254789), wk = 0.0058309 k( 35) = ( 0.1428571 0.0417514 0.3237714), wk = 0.0058309 k( 36) = ( 0.1428571 0.0417514 0.6220640), wk = 0.0058309 k( 37) = ( 0.1428571 0.0417514 -1.1676911), wk = 0.0058309 k( 38) = ( 0.1428571 0.0417514 -0.8693986), wk = 0.0058309 k( 39) = ( 0.1428571 0.0417514 -0.5711061), wk = 0.0058309 k( 40) = ( 0.1428571 0.3070279 -0.4092204), wk = 0.0058309 k( 41) = ( 0.1428571 0.3070279 -0.1109279), wk = 0.0058309 k( 42) = ( 0.1428571 0.3070279 0.1873647), wk = 0.0058309 k( 43) = ( 0.1428571 0.3070279 0.4856572), wk = 0.0058309 k( 44) = ( 0.1428571 0.3070279 -1.3040979), wk = 0.0058309 k( 45) = ( 0.1428571 0.3070279 -1.0058054), wk = 0.0058309 k( 46) = ( 0.1428571 0.3070279 -0.7075129), wk = 0.0058309 k( 47) = ( 0.1428571 0.5723044 -0.5456272), wk = 0.0058309 k( 48) = ( 0.1428571 0.5723044 -0.2473347), wk = 0.0058309 k( 49) = ( 0.1428571 0.5723044 0.0509579), wk = 0.0058309 k( 50) = ( 0.1428571 0.5723044 0.3492504), wk = 0.0058309 k( 51) = ( 0.1428571 0.5723044 -1.4405047), wk = 0.0058309 k( 52) = ( 0.1428571 0.5723044 -1.1422122), wk = 0.0058309 k( 53) = ( 0.1428571 0.5723044 -0.8439197), wk = 0.0058309 k( 54) = ( 0.1428571 -1.0193545 0.2728136), wk = 0.0058309 k( 55) = ( 0.1428571 -1.0193545 0.5711061), wk = 0.0058309 k( 56) = ( 0.1428571 -1.0193545 0.8693986), wk = 0.0058309 k( 57) = ( 0.1428571 -1.0193545 1.1676911), wk = 0.0058309 k( 58) = ( 0.1428571 -1.0193545 -0.6220640), wk = 0.0058309 k( 59) = ( 0.1428571 -1.0193545 -0.3237714), wk = 0.0058309 k( 60) = ( 0.1428571 -1.0193545 -0.0254789), wk = 0.0058309 k( 61) = ( 0.1428571 -0.7540780 0.1364068), wk = 0.0058309 k( 62) = ( 0.1428571 -0.7540780 0.4346993), wk = 0.0058309 k( 63) = ( 0.1428571 -0.7540780 0.7329918), wk = 0.0058309 k( 64) = ( 0.1428571 -0.7540780 1.0312844), wk = 0.0058309 k( 65) = ( 0.1428571 -0.7540780 -0.7584708), wk = 0.0058309 k( 66) = ( 0.1428571 -0.7540780 -0.4601782), wk = 0.0058309 k( 67) = ( 0.1428571 -0.7540780 -0.1618857), wk = 0.0058309 k( 68) = ( 0.1428571 -0.4888015 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.4888015 0.2982925), wk = 0.0058309 k( 70) = ( 0.1428571 -0.4888015 0.5965850), wk = 0.0058309 k( 71) = ( 0.1428571 -0.4888015 0.8948776), wk = 0.0058309 k( 72) = ( 0.1428571 -0.4888015 -0.8948776), wk = 0.0058309 k( 73) = ( 0.1428571 -0.4888015 -0.5965850), wk = 0.0058309 k( 74) = ( 0.1428571 -0.4888015 -0.2982925), wk = 0.0058309 k( 75) = ( 0.2857143 -0.4470501 -0.2728136), wk = 0.0058309 k( 76) = ( 0.2857143 -0.4470501 0.0254789), wk = 0.0058309 k( 77) = ( 0.2857143 -0.4470501 0.3237714), wk = 0.0058309 k( 78) = ( 0.2857143 -0.4470501 0.6220640), wk = 0.0058309 k( 79) = ( 0.2857143 -0.4470501 -1.1676911), wk = 0.0058309 k( 80) = ( 0.2857143 -0.4470501 -0.8693986), wk = 0.0058309 k( 81) = ( 0.2857143 -0.4470501 -0.5711061), wk = 0.0058309 k( 82) = ( 0.2857143 -0.1817736 -0.4092204), wk = 0.0058309 k( 83) = ( 0.2857143 -0.1817736 -0.1109279), wk = 0.0058309 k( 84) = ( 0.2857143 -0.1817736 0.1873647), wk = 0.0058309 k( 85) = ( 0.2857143 -0.1817736 0.4856572), wk = 0.0058309 k( 86) = ( 0.2857143 -0.1817736 -1.3040979), wk = 0.0058309 k( 87) = ( 0.2857143 -0.1817736 -1.0058054), wk = 0.0058309 k( 88) = ( 0.2857143 -0.1817736 -0.7075129), wk = 0.0058309 k( 89) = ( 0.2857143 0.0835029 -0.5456272), wk = 0.0058309 k( 90) = ( 0.2857143 0.0835029 -0.2473347), wk = 0.0058309 k( 91) = ( 0.2857143 0.0835029 0.0509579), wk = 0.0058309 k( 92) = ( 0.2857143 0.0835029 0.3492504), wk = 0.0058309 k( 93) = ( 0.2857143 0.0835029 -1.4405047), wk = 0.0058309 k( 94) = ( 0.2857143 0.0835029 -1.1422122), wk = 0.0058309 k( 95) = ( 0.2857143 0.0835029 -0.8439197), wk = 0.0058309 k( 96) = ( 0.2857143 0.3487793 -0.6820340), wk = 0.0058309 k( 97) = ( 0.2857143 0.3487793 -0.3837415), wk = 0.0058309 k( 98) = ( 0.2857143 0.3487793 -0.0854489), wk = 0.0058309 k( 99) = ( 0.2857143 0.3487793 0.2128436), wk = 0.0058309 k( 100) = ( 0.2857143 0.3487793 -1.5769115), wk = 0.0058309 k( 101) = ( 0.2857143 0.3487793 -1.2786190), wk = 0.0058309 k( 102) = ( 0.2857143 0.3487793 -0.9803265), wk = 0.0058309 k( 103) = ( 0.2857143 -1.2428796 0.1364068), wk = 0.0058309 k( 104) = ( 0.2857143 -1.2428796 0.4346993), wk = 0.0058309 k( 105) = ( 0.2857143 -1.2428796 0.7329918), wk = 0.0058309 k( 106) = ( 0.2857143 -1.2428796 1.0312844), wk = 0.0058309 k( 107) = ( 0.2857143 -1.2428796 -0.7584708), wk = 0.0058309 k( 108) = ( 0.2857143 -1.2428796 -0.4601782), wk = 0.0058309 k( 109) = ( 0.2857143 -1.2428796 -0.1618857), wk = 0.0058309 k( 110) = ( 0.2857143 -0.9776031 -0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.9776031 0.2982925), wk = 0.0058309 k( 112) = ( 0.2857143 -0.9776031 0.5965850), wk = 0.0058309 k( 113) = ( 0.2857143 -0.9776031 0.8948776), wk = 0.0058309 k( 114) = ( 0.2857143 -0.9776031 -0.8948776), wk = 0.0058309 k( 115) = ( 0.2857143 -0.9776031 -0.5965850), wk = 0.0058309 k( 116) = ( 0.2857143 -0.9776031 -0.2982925), wk = 0.0058309 k( 117) = ( 0.2857143 -0.7123266 -0.1364068), wk = 0.0058309 k( 118) = ( 0.2857143 -0.7123266 0.1618857), wk = 0.0058309 k( 119) = ( 0.2857143 -0.7123266 0.4601782), wk = 0.0058309 k( 120) = ( 0.2857143 -0.7123266 0.7584708), wk = 0.0058309 k( 121) = ( 0.2857143 -0.7123266 -1.0312844), wk = 0.0058309 k( 122) = ( 0.2857143 -0.7123266 -0.7329918), wk = 0.0058309 k( 123) = ( 0.2857143 -0.7123266 -0.4346993), wk = 0.0058309 k( 124) = ( 0.4285714 -0.6705752 -0.4092204), wk = 0.0058309 k( 125) = ( 0.4285714 -0.6705752 -0.1109279), wk = 0.0058309 k( 126) = ( 0.4285714 -0.6705752 0.1873647), wk = 0.0058309 k( 127) = ( 0.4285714 -0.6705752 0.4856572), wk = 0.0058309 k( 128) = ( 0.4285714 -0.6705752 -1.3040979), wk = 0.0058309 k( 129) = ( 0.4285714 -0.6705752 -1.0058054), wk = 0.0058309 k( 130) = ( 0.4285714 -0.6705752 -0.7075129), wk = 0.0058309 k( 131) = ( 0.4285714 -0.4052987 -0.5456272), wk = 0.0058309 k( 132) = ( 0.4285714 -0.4052987 -0.2473347), wk = 0.0058309 k( 133) = ( 0.4285714 -0.4052987 0.0509579), wk = 0.0058309 k( 134) = ( 0.4285714 -0.4052987 0.3492504), wk = 0.0058309 k( 135) = ( 0.4285714 -0.4052987 -1.4405047), wk = 0.0058309 k( 136) = ( 0.4285714 -0.4052987 -1.1422122), wk = 0.0058309 k( 137) = ( 0.4285714 -0.4052987 -0.8439197), wk = 0.0058309 k( 138) = ( 0.4285714 -0.1400222 -0.6820340), wk = 0.0058309 k( 139) = ( 0.4285714 -0.1400222 -0.3837415), wk = 0.0058309 k( 140) = ( 0.4285714 -0.1400222 -0.0854489), wk = 0.0058309 k( 141) = ( 0.4285714 -0.1400222 0.2128436), wk = 0.0058309 k( 142) = ( 0.4285714 -0.1400222 -1.5769115), wk = 0.0058309 k( 143) = ( 0.4285714 -0.1400222 -1.2786190), wk = 0.0058309 k( 144) = ( 0.4285714 -0.1400222 -0.9803265), wk = 0.0058309 k( 145) = ( 0.4285714 0.1252543 -0.8184408), wk = 0.0058309 k( 146) = ( 0.4285714 0.1252543 -0.5201483), wk = 0.0058309 k( 147) = ( 0.4285714 0.1252543 -0.2218557), wk = 0.0058309 k( 148) = ( 0.4285714 0.1252543 0.0764368), wk = 0.0058309 k( 149) = ( 0.4285714 0.1252543 -1.7133183), wk = 0.0058309 k( 150) = ( 0.4285714 0.1252543 -1.4150258), wk = 0.0058309 k( 151) = ( 0.4285714 0.1252543 -1.1167333), wk = 0.0058309 k( 152) = ( 0.4285714 -1.4664046 -0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -1.4664046 0.2982925), wk = 0.0058309 k( 154) = ( 0.4285714 -1.4664046 0.5965850), wk = 0.0058309 k( 155) = ( 0.4285714 -1.4664046 0.8948776), wk = 0.0058309 k( 156) = ( 0.4285714 -1.4664046 -0.8948776), wk = 0.0058309 k( 157) = ( 0.4285714 -1.4664046 -0.5965850), wk = 0.0058309 k( 158) = ( 0.4285714 -1.4664046 -0.2982925), wk = 0.0058309 k( 159) = ( 0.4285714 -1.2011281 -0.1364068), wk = 0.0058309 k( 160) = ( 0.4285714 -1.2011281 0.1618857), wk = 0.0058309 k( 161) = ( 0.4285714 -1.2011281 0.4601782), wk = 0.0058309 k( 162) = ( 0.4285714 -1.2011281 0.7584708), wk = 0.0058309 k( 163) = ( 0.4285714 -1.2011281 -1.0312844), wk = 0.0058309 k( 164) = ( 0.4285714 -1.2011281 -0.7329918), wk = 0.0058309 k( 165) = ( 0.4285714 -1.2011281 -0.4346993), wk = 0.0058309 k( 166) = ( 0.4285714 -0.9358516 -0.2728136), wk = 0.0058309 k( 167) = ( 0.4285714 -0.9358516 0.0254789), wk = 0.0058309 k( 168) = ( 0.4285714 -0.9358516 0.3237714), wk = 0.0058309 k( 169) = ( 0.4285714 -0.9358516 0.6220640), wk = 0.0058309 k( 170) = ( 0.4285714 -0.9358516 -1.1676911), wk = 0.0058309 k( 171) = ( 0.4285714 -0.9358516 -0.8693986), wk = 0.0058309 k( 172) = ( 0.4285714 -0.9358516 -0.5711061), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0058309 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0058309 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0058309 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0058309 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0058309 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0058309 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0058309 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0058309 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0058309 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0058309 k( 26) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0058309 k( 27) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0058309 k( 28) = ( 0.1428571 0.0000000 0.2857143), wk = 0.0058309 k( 29) = ( 0.1428571 0.0000000 0.4285714), wk = 0.0058309 k( 30) = ( 0.1428571 0.0000000 -0.4285714), wk = 0.0058309 k( 31) = ( 0.1428571 0.0000000 -0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 0.0000000 -0.1428571), wk = 0.0058309 k( 33) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 0.1428571 -0.4285714), wk = 0.0058309 k( 38) = ( 0.1428571 0.1428571 -0.2857143), wk = 0.0058309 k( 39) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0058309 k( 40) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0058309 k( 41) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 42) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 43) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 44) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0058309 k( 45) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0058309 k( 46) = ( 0.1428571 0.2857143 -0.1428571), wk = 0.0058309 k( 47) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0058309 k( 48) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 49) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 50) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 51) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0058309 k( 52) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0058309 k( 53) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4285714 -0.2857143), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4285714 -0.1428571), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2857143 -0.2857143), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2857143 -0.1428571), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1428571 -0.4285714), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1428571 -0.2857143), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1428571 -0.1428571), wk = 0.0058309 k( 75) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0058309 k( 76) = ( 0.2857143 0.0000000 0.1428571), wk = 0.0058309 k( 77) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0058309 k( 78) = ( 0.2857143 0.0000000 0.4285714), wk = 0.0058309 k( 79) = ( 0.2857143 0.0000000 -0.4285714), wk = 0.0058309 k( 80) = ( 0.2857143 0.0000000 -0.2857143), wk = 0.0058309 k( 81) = ( 0.2857143 0.0000000 -0.1428571), wk = 0.0058309 k( 82) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0058309 k( 83) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 84) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 85) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 86) = ( 0.2857143 0.1428571 -0.4285714), wk = 0.0058309 k( 87) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0058309 k( 88) = ( 0.2857143 0.1428571 -0.1428571), wk = 0.0058309 k( 89) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0058309 k( 90) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 91) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 92) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 93) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0058309 k( 94) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0058309 k( 95) = ( 0.2857143 0.2857143 -0.1428571), wk = 0.0058309 k( 96) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0058309 k( 97) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 98) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 99) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 100) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0058309 k( 101) = ( 0.2857143 0.4285714 -0.2857143), wk = 0.0058309 k( 102) = ( 0.2857143 0.4285714 -0.1428571), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4285714 -0.1428571), wk = 0.0058309 k( 110) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 112) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 113) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 114) = ( 0.2857143 -0.2857143 -0.4285714), wk = 0.0058309 k( 115) = ( 0.2857143 -0.2857143 -0.2857143), wk = 0.0058309 k( 116) = ( 0.2857143 -0.2857143 -0.1428571), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1428571 -0.4285714), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1428571 -0.2857143), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1428571 -0.1428571), wk = 0.0058309 k( 124) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0058309 k( 125) = ( 0.4285714 -0.0000000 0.1428571), wk = 0.0058309 k( 126) = ( 0.4285714 -0.0000000 0.2857143), wk = 0.0058309 k( 127) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0058309 k( 128) = ( 0.4285714 -0.0000000 -0.4285714), wk = 0.0058309 k( 129) = ( 0.4285714 -0.0000000 -0.2857143), wk = 0.0058309 k( 130) = ( 0.4285714 -0.0000000 -0.1428571), wk = 0.0058309 k( 131) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0058309 k( 132) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 133) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 134) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 135) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0058309 k( 136) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0058309 k( 137) = ( 0.4285714 0.1428571 -0.1428571), wk = 0.0058309 k( 138) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0058309 k( 139) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 140) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 141) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 142) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0058309 k( 143) = ( 0.4285714 0.2857143 -0.2857143), wk = 0.0058309 k( 144) = ( 0.4285714 0.2857143 -0.1428571), wk = 0.0058309 k( 145) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0058309 k( 146) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 147) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 148) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 149) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0058309 k( 150) = ( 0.4285714 0.4285714 -0.2857143), wk = 0.0058309 k( 151) = ( 0.4285714 0.4285714 -0.1428571), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4285714 -0.4285714), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4285714 -0.2857143), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4285714 -0.1428571), wk = 0.0058309 k( 159) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0058309 k( 160) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 161) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 162) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 163) = ( 0.4285714 -0.2857143 -0.4285714), wk = 0.0058309 k( 164) = ( 0.4285714 -0.2857143 -0.2857143), wk = 0.0058309 k( 165) = ( 0.4285714 -0.2857143 -0.1428571), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1428571 -0.4285714), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1428571 -0.2857143), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0058309 Dense grid: 58535 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 30753 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 238, 34) NL pseudopotentials 0.19 Mb ( 119, 102) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.01 Mb ( 1626) G-vector shells 0.01 Mb ( 1364) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 238, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.11 Mb ( 102, 2, 34) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 25.99642, renormalised to 26.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 52.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 3.2 total cpu time spent up to now is 47.4 secs total energy = -215.17380414 Ry Harris-Foulkes estimate = -215.18952783 Ry estimated scf accuracy < 0.03235310 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 2.0 total cpu time spent up to now is 65.0 secs total energy = -215.17903690 Ry Harris-Foulkes estimate = -215.18727318 Ry estimated scf accuracy < 0.01405114 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-05, avg # of iterations = 2.2 total cpu time spent up to now is 82.7 secs total energy = -215.18295452 Ry Harris-Foulkes estimate = -215.18344002 Ry estimated scf accuracy < 0.00118283 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-06, avg # of iterations = 4.7 total cpu time spent up to now is 104.6 secs total energy = -215.18318431 Ry Harris-Foulkes estimate = -215.18328730 Ry estimated scf accuracy < 0.00019811 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-07, avg # of iterations = 2.4 total cpu time spent up to now is 124.7 secs total energy = -215.18324070 Ry Harris-Foulkes estimate = -215.18327358 Ry estimated scf accuracy < 0.00008440 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-07, avg # of iterations = 2.0 total cpu time spent up to now is 142.0 secs total energy = -215.18325629 Ry Harris-Foulkes estimate = -215.18325624 Ry estimated scf accuracy < 0.00000033 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 3.4 total cpu time spent up to now is 165.0 secs total energy = -215.18325654 Ry Harris-Foulkes estimate = -215.18325656 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 2.0 total cpu time spent up to now is 182.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3881 PWs) bands (ev): -9.1650 -9.1650 -8.6325 -8.6325 -3.4777 -3.4777 -3.4617 -3.4617 -3.1582 -3.1582 -3.1036 -3.1036 -3.0894 -3.0894 -1.0631 -1.0631 1.7198 1.7198 2.1151 2.1151 2.8080 2.8080 2.8642 2.8642 2.9006 2.9006 4.4925 4.4925 7.2249 7.2249 8.5542 8.5542 8.6579 8.6579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2983 ( 3879 PWs) bands (ev): -9.0740 -9.0740 -8.5933 -8.5933 -3.4726 -3.4726 -3.4555 -3.4555 -3.1478 -3.1478 -3.1035 -3.1035 -3.0854 -3.0854 -0.9558 -0.9558 1.3650 1.3650 1.6522 1.6522 2.3770 2.3770 2.4790 2.4790 2.7889 2.7889 5.0794 5.0794 7.7400 7.7400 8.2290 8.2290 8.8637 8.8637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5966 ( 3855 PWs) bands (ev): -8.8448 -8.8448 -8.5114 -8.5114 -3.4675 -3.4675 -3.4364 -3.4364 -3.1374 -3.1374 -3.0904 -3.0904 -3.0763 -3.0763 -0.7951 -0.7951 0.4861 0.4861 0.9446 0.9446 1.8718 1.8718 2.1170 2.1170 2.5795 2.5795 5.0936 5.0936 7.8442 7.8442 8.8733 8.8733 9.2384 9.2384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8949 ( 3843 PWs) bands (ev): -8.6018 -8.6018 -8.4830 -8.4830 -3.4665 -3.4665 -3.4202 -3.4202 -3.1409 -3.1409 -3.0769 -3.0769 -3.0603 -3.0603 -0.9569 -0.9569 -0.0329 -0.0329 0.9205 0.9205 1.5441 1.5441 1.8068 1.8068 2.3472 2.3472 4.7071 4.7071 7.7597 7.7597 8.8888 8.8888 9.3503 9.3504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2653-0.1364 ( 3879 PWs) bands (ev): -9.0740 -9.0740 -8.5933 -8.5933 -3.4726 -3.4726 -3.4555 -3.4555 -3.1478 -3.1478 -3.1035 -3.1035 -3.0854 -3.0854 -0.9558 -0.9558 1.3650 1.3650 1.6522 1.6522 2.3770 2.3770 2.4790 2.4790 2.7889 2.7889 5.0794 5.0794 7.7400 7.7400 8.2290 8.2290 8.8637 8.8637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2653 0.1619 ( 3872 PWs) bands (ev): -9.0681 -9.0681 -8.6008 -8.6008 -3.4724 -3.4724 -3.4555 -3.4555 -3.1473 -3.1473 -3.1037 -3.1037 -3.0852 -3.0852 -0.9352 -0.9352 1.3069 1.3069 1.6766 1.6766 2.3287 2.3287 2.4751 2.4751 2.8606 2.8606 5.0969 5.0969 7.6265 7.6265 8.2716 8.2716 8.8780 8.8780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2653 0.4602 ( 3870 PWs) bands (ev): -8.9039 -8.9039 -8.5432 -8.5432 -3.4672 -3.4672 -3.4429 -3.4429 -3.1350 -3.1350 -3.1008 -3.1008 -3.0771 -3.0771 -0.7978 -0.7978 0.7327 0.7327 1.1341 1.1341 1.8416 1.8416 2.1880 2.1880 2.6582 2.6582 5.2785 5.2785 8.0382 8.0382 8.5005 8.5005 9.0680 9.0680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2653 0.7585 ( 3851 PWs) bands (ev): -8.6671 -8.6671 -8.4812 -8.4812 -3.4620 -3.4620 -3.4274 -3.4274 -3.1312 -3.1312 -3.0854 -3.0854 -3.0680 -3.0680 -0.8570 -0.8570 0.2282 0.2282 0.8638 0.8638 1.3375 1.3375 1.8251 1.8251 2.3396 2.3396 5.0345 5.0345 8.4160 8.4160 8.7351 8.7351 8.9786 8.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2653-1.0313 ( 3835 PWs) bands (ev): -8.5137 -8.5137 -8.4922 -8.4922 -3.4592 -3.4592 -3.4206 -3.4206 -3.1318 -3.1318 -3.0774 -3.0774 -3.0615 -3.0615 -0.9709 -0.9709 -0.0151 -0.0151 0.9472 0.9472 1.0817 1.0817 1.7346 1.7346 2.1583 2.1583 4.8825 4.8825 8.3626 8.3626 8.5942 8.5942 9.1107 9.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2653-0.7330 ( 3851 PWs) bands (ev): -8.6870 -8.6870 -8.4595 -8.4595 -3.4622 -3.4622 -3.4254 -3.4254 -3.1308 -3.1308 -3.0839 -3.0839 -3.0671 -3.0671 -0.8227 -0.8227 0.1738 0.1738 0.7815 0.7815 1.3431 1.3431 1.7575 1.7575 2.5071 2.5071 5.0973 5.0973 8.2403 8.2403 8.8248 8.8248 9.0811 9.0812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2653-0.4347 ( 3879 PWs) bands (ev): -8.9195 -8.9195 -8.5246 -8.5246 -3.4673 -3.4673 -3.4423 -3.4423 -3.1350 -3.1350 -3.1001 -3.1001 -3.0772 -3.0772 -0.8213 -0.8213 0.7355 0.7355 1.1148 1.1148 1.8457 1.8457 2.1595 2.1595 2.7308 2.7308 5.3020 5.3020 7.9723 7.9723 8.4557 8.4557 9.1486 9.1486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5306-0.2728 ( 3855 PWs) bands (ev): -8.8448 -8.8448 -8.5114 -8.5114 -3.4675 -3.4675 -3.4364 -3.4364 -3.1374 -3.1374 -3.0904 -3.0904 -3.0763 -3.0763 -0.7951 -0.7951 0.4861 0.4861 0.9446 0.9446 1.8718 1.8718 2.1170 2.1170 2.5795 2.5795 5.0936 5.0936 7.8442 7.8442 8.8733 8.8733 9.2384 9.2384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5306 0.0255 ( 3870 PWs) bands (ev): -8.9039 -8.9039 -8.5432 -8.5432 -3.4672 -3.4672 -3.4429 -3.4429 -3.1350 -3.1350 -3.1008 -3.1008 -3.0771 -3.0771 -0.7978 -0.7978 0.7327 0.7327 1.1341 1.1341 1.8416 1.8416 2.1880 2.1880 2.6582 2.6582 5.2785 5.2785 8.0382 8.0382 8.5005 8.5005 9.0680 9.0680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5306 0.3238 ( 3855 PWs) bands (ev): -8.8306 -8.8306 -8.5273 -8.5273 -3.4667 -3.4667 -3.4354 -3.4354 -3.1352 -3.1352 -3.0900 -3.0900 -3.0766 -3.0766 -0.8080 -0.8080 0.3194 0.3194 1.0820 1.0820 1.8829 1.8829 2.1382 2.1382 2.8067 2.8067 4.9601 4.9601 7.4128 7.4128 8.9079 8.9079 9.0754 9.0754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5306 0.6221 ( 3859 PWs) bands (ev): -8.6677 -8.6677 -8.4796 -8.4796 -3.4616 -3.4616 -3.4255 -3.4255 -3.1297 -3.1297 -3.0838 -3.0838 -3.0680 -3.0680 -0.9141 -0.9141 0.0624 0.0624 0.9974 0.9974 1.3854 1.3854 1.9160 1.9160 2.5456 2.5456 4.8294 4.8294 7.8513 7.8513 8.6262 8.6262 9.1687 9.1687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5306-1.1677 ( 3848 PWs) bands (ev): -8.5123 -8.5123 -8.4576 -8.4576 -3.4473 -3.4473 -3.4271 -3.4271 -3.1154 -3.1154 -3.0813 -3.0813 -3.0703 -3.0703 -0.9614 -0.9614 0.0906 0.0906 0.6064 0.6064 0.9830 0.9830 1.8614 1.8614 2.1050 2.1050 4.8582 4.8582 8.1059 8.1059 8.5398 8.5398 9.5364 9.5364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5306-0.8694 ( 3855 PWs) bands (ev): -8.5274 -8.5274 -8.4427 -8.4427 -3.4485 -3.4485 -3.4259 -3.4259 -3.1164 -3.1164 -3.0809 -3.0809 -3.0690 -3.0690 -0.9000 -0.9000 0.1539 0.1539 0.6238 0.6238 0.8167 0.8167 1.5937 1.5937 2.2787 2.2787 5.0209 5.0209 8.1805 8.1805 8.9094 8.9094 9.5111 9.5111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5306-0.5711 ( 3851 PWs) bands (ev): -8.6870 -8.6870 -8.4595 -8.4595 -3.4622 -3.4622 -3.4254 -3.4254 -3.1308 -3.1308 -3.0839 -3.0839 -3.0671 -3.0671 -0.8227 -0.8227 0.1738 0.1738 0.7815 0.7815 1.3431 1.3431 1.7575 1.7575 2.5071 2.5071 5.0973 5.0973 8.2403 8.2403 8.8248 8.8248 9.0811 9.0811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7958-0.4092 ( 3843 PWs) bands (ev): -8.6018 -8.6018 -8.4830 -8.4830 -3.4665 -3.4665 -3.4202 -3.4202 -3.1409 -3.1409 -3.0769 -3.0769 -3.0603 -3.0603 -0.9569 -0.9569 -0.0329 -0.0329 0.9205 0.9205 1.5441 1.5441 1.8068 1.8068 2.3472 2.3472 4.7071 4.7071 7.7597 7.7597 8.8888 8.8888 9.3503 9.3503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7958-0.1109 ( 3851 PWs) bands (ev): -8.6671 -8.6671 -8.4812 -8.4812 -3.4620 -3.4620 -3.4274 -3.4274 -3.1312 -3.1312 -3.0854 -3.0854 -3.0680 -3.0680 -0.8570 -0.8570 0.2282 0.2282 0.8638 0.8638 1.3375 1.3375 1.8251 1.8251 2.3396 2.3396 5.0345 5.0345 8.4160 8.4160 8.7351 8.7351 8.9786 8.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7958 0.1874 ( 3859 PWs) bands (ev): -8.6677 -8.6677 -8.4796 -8.4796 -3.4616 -3.4616 -3.4255 -3.4255 -3.1297 -3.1297 -3.0838 -3.0838 -3.0680 -3.0680 -0.9141 -0.9141 0.0624 0.0624 0.9974 0.9974 1.3854 1.3854 1.9160 1.9160 2.5456 2.5456 4.8294 4.8294 7.8513 7.8513 8.6262 8.6262 9.1687 9.1687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7958 0.4857 ( 3856 PWs) bands (ev): -8.6118 -8.6118 -8.4700 -8.4700 -3.4659 -3.4659 -3.4168 -3.4168 -3.1388 -3.1388 -3.0742 -3.0742 -3.0593 -3.0593 -1.1090 -1.1090 -0.2168 -0.2168 1.1060 1.1060 1.6727 1.6727 2.0259 2.0259 2.7588 2.7588 4.2303 4.2303 7.3204 7.3204 8.6105 8.6105 8.8427 8.8427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7958-1.3041 ( 3844 PWs) bands (ev): -8.5487 -8.5487 -8.4541 -8.4541 -3.4589 -3.4589 -3.4180 -3.4180 -3.1300 -3.1300 -3.0751 -3.0751 -3.0613 -3.0613 -1.1131 -1.1131 -0.1765 -0.1765 0.9479 0.9479 1.3795 1.3795 1.9146 1.9146 2.4843 2.4843 4.4083 4.4083 7.7893 7.7893 8.3315 8.3315 9.1065 9.1065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7958-1.0058 ( 3848 PWs) bands (ev): -8.5123 -8.5123 -8.4576 -8.4576 -3.4473 -3.4473 -3.4271 -3.4271 -3.1154 -3.1154 -3.0813 -3.0813 -3.0703 -3.0703 -0.9614 -0.9614 0.0906 0.0906 0.6064 0.6064 0.9830 0.9830 1.8614 1.8614 2.1050 2.1050 4.8582 4.8582 8.1059 8.1059 8.5398 8.5398 9.5364 9.5364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7958-0.7075 ( 3835 PWs) bands (ev): -8.5137 -8.5137 -8.4922 -8.4922 -3.4592 -3.4592 -3.4206 -3.4206 -3.1318 -3.1318 -3.0774 -3.0774 -3.0615 -3.0615 -0.9709 -0.9709 -0.0151 -0.0151 0.9472 0.9472 1.0817 1.0817 1.7346 1.7346 2.1583 2.1583 4.8825 4.8825 8.3626 8.3626 8.5942 8.5942 9.1107 9.1108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2235-0.1364 ( 3879 PWs) bands (ev): -9.0740 -9.0740 -8.5933 -8.5933 -3.4726 -3.4726 -3.4555 -3.4555 -3.1478 -3.1478 -3.1035 -3.1035 -3.0854 -3.0854 -0.9558 -0.9558 1.3650 1.3650 1.6522 1.6522 2.3770 2.3770 2.4790 2.4790 2.7889 2.7889 5.0794 5.0794 7.7400 7.7400 8.2290 8.2290 8.8637 8.8637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2235 0.1619 ( 3872 PWs) bands (ev): -9.0681 -9.0681 -8.6008 -8.6008 -3.4724 -3.4724 -3.4555 -3.4555 -3.1473 -3.1473 -3.1037 -3.1037 -3.0852 -3.0852 -0.9352 -0.9352 1.3069 1.3069 1.6766 1.6766 2.3287 2.3287 2.4751 2.4751 2.8606 2.8606 5.0969 5.0969 7.6265 7.6265 8.2716 8.2716 8.8780 8.8780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2235 0.4602 ( 3870 PWs) bands (ev): -8.9039 -8.9039 -8.5432 -8.5432 -3.4672 -3.4672 -3.4429 -3.4429 -3.1350 -3.1350 -3.1008 -3.1008 -3.0771 -3.0771 -0.7978 -0.7978 0.7327 0.7327 1.1341 1.1341 1.8416 1.8416 2.1880 2.1880 2.6582 2.6582 5.2785 5.2785 8.0382 8.0382 8.5005 8.5005 9.0680 9.0680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2235 0.7585 ( 3851 PWs) bands (ev): -8.6671 -8.6671 -8.4812 -8.4812 -3.4620 -3.4620 -3.4274 -3.4274 -3.1312 -3.1312 -3.0854 -3.0854 -3.0680 -3.0680 -0.8570 -0.8570 0.2282 0.2282 0.8638 0.8638 1.3375 1.3375 1.8251 1.8251 2.3396 2.3396 5.0345 5.0345 8.4160 8.4160 8.7351 8.7351 8.9786 8.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2235-1.0313 ( 3835 PWs) bands (ev): -8.5137 -8.5137 -8.4922 -8.4922 -3.4592 -3.4592 -3.4206 -3.4206 -3.1318 -3.1318 -3.0774 -3.0774 -3.0615 -3.0615 -0.9709 -0.9709 -0.0151 -0.0151 0.9472 0.9472 1.0817 1.0817 1.7346 1.7346 2.1583 2.1583 4.8825 4.8825 8.3626 8.3626 8.5942 8.5942 9.1107 9.1108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2235-0.7330 ( 3851 PWs) bands (ev): -8.6870 -8.6870 -8.4595 -8.4595 -3.4622 -3.4622 -3.4254 -3.4254 -3.1308 -3.1308 -3.0839 -3.0839 -3.0671 -3.0671 -0.8227 -0.8227 0.1738 0.1738 0.7815 0.7815 1.3431 1.3431 1.7575 1.7575 2.5071 2.5071 5.0973 5.0973 8.2403 8.2403 8.8248 8.8248 9.0811 9.0811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2235-0.4347 ( 3879 PWs) bands (ev): -8.9195 -8.9195 -8.5246 -8.5246 -3.4673 -3.4673 -3.4423 -3.4423 -3.1350 -3.1350 -3.1001 -3.1001 -3.0772 -3.0772 -0.8213 -0.8213 0.7355 0.7355 1.1148 1.1148 1.8457 1.8457 2.1595 2.1595 2.7308 2.7308 5.3020 5.3020 7.9723 7.9723 8.4557 8.4557 9.1486 9.1486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0418-0.2728 ( 3872 PWs) bands (ev): -9.0681 -9.0681 -8.6008 -8.6008 -3.4724 -3.4724 -3.4555 -3.4555 -3.1473 -3.1473 -3.1037 -3.1037 -3.0852 -3.0852 -0.9352 -0.9352 1.3069 1.3069 1.6766 1.6766 2.3287 2.3287 2.4751 2.4751 2.8606 2.8606 5.0969 5.0969 7.6265 7.6265 8.2716 8.2716 8.8780 8.8780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0418 0.0255 ( 3875 PWs) bands (ev): -9.1456 -9.1456 -8.6578 -8.6578 -3.4776 -3.4776 -3.4613 -3.4613 -3.1574 -3.1574 -3.1036 -3.1036 -3.0889 -3.0889 -0.9840 -0.9840 1.6170 1.6170 2.1322 2.1322 2.6291 2.6291 2.8352 2.8352 2.9285 2.9285 4.7343 4.7343 7.2224 7.2224 8.5707 8.5707 8.6770 8.6771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0418 0.3238 ( 3879 PWs) bands (ev): -9.0441 -9.0441 -8.6308 -8.6308 -3.4730 -3.4730 -3.4555 -3.4555 -3.1477 -3.1477 -3.1039 -3.1039 -3.0847 -3.0847 -0.8535 -0.8535 1.3022 1.3022 1.6496 1.6496 2.2653 2.2653 2.5410 2.5410 2.6668 2.6668 5.2219 5.2219 7.8490 7.8490 8.3632 8.3632 8.8579 8.8579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0418 0.6221 ( 3864 PWs) bands (ev): -8.8113 -8.8113 -8.5497 -8.5497 -3.4678 -3.4678 -3.4384 -3.4384 -3.1382 -3.1382 -3.0928 -3.0928 -3.0760 -3.0760 -0.7929 -0.7929 0.5861 0.5861 1.0372 1.0372 1.7442 1.7442 2.1394 2.1394 2.4679 2.4679 5.0239 5.0239 8.0328 8.0328 9.0483 9.0483 9.2286 9.2286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0418-1.1677 ( 3850 PWs) bands (ev): -8.5735 -8.5735 -8.5119 -8.5119 -3.4665 -3.4665 -3.4211 -3.4211 -3.1412 -3.1412 -3.0770 -3.0770 -3.0616 -3.0616 -1.0136 -1.0136 -0.0204 -0.0204 1.1255 1.1255 1.4651 1.4651 1.7974 1.7974 2.3615 2.3615 4.5896 4.5896 7.8010 7.8010 8.8250 8.8250 9.1070 9.1070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0418-0.8694 ( 3841 PWs) bands (ev): -8.6199 -8.6199 -8.4633 -8.4633 -3.4663 -3.4663 -3.4182 -3.4182 -3.1399 -3.1399 -3.0758 -3.0758 -3.0590 -3.0590 -0.9728 -0.9728 -0.1000 -0.1000 0.8433 0.8433 1.6681 1.6681 1.8286 1.8286 2.4938 2.4938 4.6292 4.6292 7.7355 7.7355 8.6467 8.6467 9.2147 9.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0418-0.5711 ( 3866 PWs) bands (ev): -8.8518 -8.8518 -8.5030 -8.5030 -3.4671 -3.4671 -3.4350 -3.4350 -3.1361 -3.1361 -3.0890 -3.0890 -3.0767 -3.0767 -0.8043 -0.8043 0.3816 0.3816 0.9604 0.9604 1.9055 1.9055 2.1265 2.1265 2.7454 2.7454 5.0597 5.0597 7.5567 7.5567 8.8490 8.8491 9.1697 9.1697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3070-0.4092 ( 3870 PWs) bands (ev): -8.9039 -8.9039 -8.5432 -8.5432 -3.4672 -3.4672 -3.4429 -3.4429 -3.1350 -3.1350 -3.1008 -3.1008 -3.0771 -3.0771 -0.7978 -0.7978 0.7327 0.7327 1.1341 1.1341 1.8416 1.8416 2.1880 2.1880 2.6582 2.6582 5.2785 5.2785 8.0382 8.0382 8.5005 8.5005 9.0680 9.0680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3070-0.1109 ( 3879 PWs) bands (ev): -9.0441 -9.0441 -8.6308 -8.6308 -3.4730 -3.4730 -3.4555 -3.4555 -3.1477 -3.1477 -3.1039 -3.1039 -3.0847 -3.0847 -0.8535 -0.8535 1.3022 1.3022 1.6496 1.6496 2.2653 2.2653 2.5410 2.5410 2.6668 2.6668 5.2219 5.2219 7.8490 7.8490 8.3632 8.3632 8.8579 8.8579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3070 0.1874 ( 3861 PWs) bands (ev): -9.0279 -9.0279 -8.6506 -8.6506 -3.4725 -3.4725 -3.4554 -3.4554 -3.1465 -3.1465 -3.1043 -3.1043 -3.0843 -3.0843 -0.7996 -0.7996 1.1552 1.1552 1.7260 1.7260 2.1979 2.1979 2.4674 2.4674 2.8341 2.8341 5.2690 5.2690 7.6262 7.6262 8.4051 8.4051 8.8896 8.8896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3070 0.4857 ( 3863 PWs) bands (ev): -8.8614 -8.8614 -8.5926 -8.5926 -3.4672 -3.4672 -3.4445 -3.4445 -3.1350 -3.1350 -3.1025 -3.1025 -3.0768 -3.0768 -0.7454 -0.7454 0.7262 0.7262 1.2067 1.2067 1.8057 1.8057 2.2317 2.2317 2.5191 2.5191 5.2232 5.2232 8.1679 8.1679 8.6204 8.6204 8.9318 8.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3070-1.3041 ( 3858 PWs) bands (ev): -8.6332 -8.6332 -8.5168 -8.5168 -3.4615 -3.4615 -3.4290 -3.4290 -3.1311 -3.1311 -3.0867 -3.0867 -3.0690 -3.0690 -0.9209 -0.9209 0.2079 0.2079 1.0729 1.0729 1.3432 1.3432 1.9162 1.9162 2.2368 2.2368 4.8526 4.8526 8.2287 8.2287 8.5466 8.5466 9.1593 9.1593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3070-1.0058 ( 3843 PWs) bands (ev): -8.5319 -8.5319 -8.4728 -8.4728 -3.4591 -3.4591 -3.4196 -3.4196 -3.1312 -3.1312 -3.0765 -3.0765 -3.0616 -3.0616 -1.0266 -1.0266 -0.0734 -0.0734 0.9661 0.9661 1.1830 1.1830 1.7400 1.7400 2.3192 2.3192 4.7151 4.7151 8.1120 8.1120 8.4851 8.4851 9.1519 9.1519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3070-0.7075 ( 3845 PWs) bands (ev): -8.6872 -8.6872 -8.4589 -8.4589 -3.4620 -3.4620 -3.4245 -3.4245 -3.1301 -3.1301 -3.0832 -3.0832 -3.0671 -3.0671 -0.8512 -0.8512 0.0987 0.0987 0.8565 0.8565 1.3384 1.3384 1.8163 1.8163 2.5939 2.5939 5.0072 5.0072 7.9844 7.9844 8.8268 8.8268 9.0966 9.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5723-0.5456 ( 3851 PWs) bands (ev): -8.6671 -8.6671 -8.4812 -8.4812 -3.4620 -3.4620 -3.4274 -3.4274 -3.1312 -3.1312 -3.0854 -3.0854 -3.0680 -3.0680 -0.8570 -0.8570 0.2282 0.2282 0.8638 0.8638 1.3375 1.3375 1.8251 1.8251 2.3396 2.3396 5.0345 5.0345 8.4160 8.4160 8.7351 8.7351 8.9786 8.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5723-0.2473 ( 3864 PWs) bands (ev): -8.8113 -8.8113 -8.5497 -8.5497 -3.4678 -3.4678 -3.4384 -3.4384 -3.1382 -3.1382 -3.0928 -3.0928 -3.0760 -3.0760 -0.7929 -0.7929 0.5861 0.5861 1.0372 1.0372 1.7442 1.7442 2.1394 2.1394 2.4679 2.4679 5.0239 5.0239 8.0328 8.0328 9.0483 9.0483 9.2286 9.2286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5723 0.0510 ( 3863 PWs) bands (ev): -8.8614 -8.8614 -8.5926 -8.5926 -3.4672 -3.4672 -3.4445 -3.4445 -3.1350 -3.1350 -3.1025 -3.1025 -3.0768 -3.0768 -0.7454 -0.7454 0.7262 0.7262 1.2067 1.2067 1.8057 1.8057 2.2317 2.2317 2.5191 2.5191 5.2232 5.2232 8.1679 8.1679 8.6204 8.6204 8.9318 8.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5723 0.3493 ( 3855 PWs) bands (ev): -8.7872 -8.7872 -8.5760 -8.5760 -3.4667 -3.4667 -3.4372 -3.4372 -3.1354 -3.1354 -3.0925 -3.0925 -3.0762 -3.0762 -0.8054 -0.8054 0.3405 0.3405 1.2422 1.2422 1.9034 1.9034 2.0142 2.0142 2.7432 2.7432 4.8619 4.8619 7.5694 7.5694 8.8925 8.8925 9.0189 9.0190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5723-1.4405 ( 3862 PWs) bands (ev): -8.6342 -8.6342 -8.5150 -8.5150 -3.4613 -3.4613 -3.4275 -3.4275 -3.1298 -3.1298 -3.0854 -3.0854 -3.0691 -3.0691 -0.9613 -0.9613 0.0808 0.0808 1.1141 1.1141 1.4701 1.4701 1.9420 1.9420 2.4206 2.4206 4.6844 4.6844 7.8206 7.8206 8.5360 8.5360 9.2121 9.2121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5723-1.1422 ( 3838 PWs) bands (ev): -8.4979 -8.4979 -8.4718 -8.4718 -3.4466 -3.4466 -3.4279 -3.4279 -3.1148 -3.1148 -3.0815 -3.0815 -3.0711 -3.0711 -0.9935 -0.9935 0.0459 0.0459 0.6779 0.6779 1.0108 1.0108 1.9361 1.9361 2.0908 2.0908 4.7551 4.7551 7.7896 7.7896 8.7353 8.7353 9.5982 9.5982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5723-0.8439 ( 3837 PWs) bands (ev): -8.5233 -8.5233 -8.4467 -8.4467 -3.4481 -3.4481 -3.4262 -3.4262 -3.1161 -3.1161 -3.0810 -3.0810 -3.0693 -3.0693 -0.9194 -0.9194 0.1370 0.1370 0.5995 0.5995 0.8765 0.8765 1.6899 1.6899 2.2153 2.2153 4.9753 4.9753 8.2338 8.2338 8.6896 8.6896 9.4706 9.4706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0194 0.2728 ( 3835 PWs) bands (ev): -8.5137 -8.5137 -8.4922 -8.4922 -3.4592 -3.4592 -3.4206 -3.4206 -3.1318 -3.1318 -3.0774 -3.0774 -3.0615 -3.0615 -0.9709 -0.9709 -0.0151 -0.0151 0.9472 0.9472 1.0817 1.0817 1.7346 1.7346 2.1583 2.1583 4.8825 4.8825 8.3626 8.3626 8.5942 8.5942 9.1107 9.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0194 0.5711 ( 3850 PWs) bands (ev): -8.5735 -8.5735 -8.5119 -8.5119 -3.4665 -3.4665 -3.4211 -3.4211 -3.1412 -3.1412 -3.0770 -3.0770 -3.0616 -3.0616 -1.0136 -1.0136 -0.0204 -0.0204 1.1255 1.1255 1.4651 1.4651 1.7974 1.7974 2.3615 2.3615 4.5896 4.5896 7.8010 7.8010 8.8250 8.8250 9.1070 9.1070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0194 0.8694 ( 3858 PWs) bands (ev): -8.6332 -8.6332 -8.5168 -8.5168 -3.4615 -3.4615 -3.4290 -3.4290 -3.1311 -3.1311 -3.0867 -3.0867 -3.0690 -3.0690 -0.9209 -0.9209 0.2079 0.2079 1.0729 1.0729 1.3432 1.3432 1.9162 1.9162 2.2368 2.2368 4.8526 4.8526 8.2287 8.2287 8.5466 8.5466 9.1593 9.1593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0194 1.1677 ( 3862 PWs) bands (ev): -8.6342 -8.6342 -8.5150 -8.5150 -3.4613 -3.4613 -3.4275 -3.4275 -3.1298 -3.1298 -3.0854 -3.0854 -3.0691 -3.0691 -0.9613 -0.9613 0.0808 0.0808 1.1141 1.1141 1.4701 1.4701 1.9420 1.9420 2.4206 2.4206 4.6844 4.6844 7.8206 7.8206 8.5360 8.5360 9.2121 9.2121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0194-0.6221 ( 3859 PWs) bands (ev): -8.5879 -8.5879 -8.4952 -8.4952 -3.4660 -3.4660 -3.4184 -3.4184 -3.1395 -3.1395 -3.0746 -3.0746 -3.0612 -3.0612 -1.1269 -1.1269 -0.1731 -0.1731 1.1877 1.1877 1.7263 1.7263 1.9241 1.9241 2.6716 2.6716 4.1941 4.1941 7.4824 7.4824 8.5515 8.5515 8.7688 8.7688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0194-0.3238 ( 3848 PWs) bands (ev): -8.5444 -8.5444 -8.4591 -8.4591 -3.4590 -3.4590 -3.4185 -3.4185 -3.1304 -3.1304 -3.0755 -3.0755 -3.0615 -3.0615 -1.0880 -1.0880 -0.1455 -0.1455 0.9627 0.9627 1.3090 1.3090 1.8488 1.8488 2.4460 2.4460 4.5042 4.5042 7.8525 7.8525 8.4364 8.4364 9.0592 9.0592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0194-0.0255 ( 3837 PWs) bands (ev): -8.5233 -8.5233 -8.4467 -8.4467 -3.4481 -3.4481 -3.4262 -3.4262 -3.1161 -3.1161 -3.0810 -3.0810 -3.0693 -3.0693 -0.9194 -0.9194 0.1370 0.1370 0.5995 0.5995 0.8765 0.8765 1.6899 1.6899 2.2153 2.2153 4.9753 4.9753 8.2338 8.2338 8.6896 8.6896 9.4706 9.4706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7541 0.1364 ( 3851 PWs) bands (ev): -8.6870 -8.6870 -8.4595 -8.4595 -3.4622 -3.4622 -3.4254 -3.4254 -3.1308 -3.1308 -3.0839 -3.0839 -3.0671 -3.0671 -0.8227 -0.8227 0.1738 0.1738 0.7815 0.7815 1.3431 1.3431 1.7575 1.7575 2.5071 2.5071 5.0973 5.0973 8.2403 8.2403 8.8248 8.8248 9.0811 9.0811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7541 0.4347 ( 3841 PWs) bands (ev): -8.6199 -8.6199 -8.4633 -8.4633 -3.4663 -3.4663 -3.4182 -3.4182 -3.1399 -3.1399 -3.0758 -3.0758 -3.0590 -3.0590 -0.9728 -0.9728 -0.1000 -0.1000 0.8433 0.8433 1.6681 1.6681 1.8286 1.8286 2.4938 2.4938 4.6292 4.6292 7.7355 7.7355 8.6467 8.6467 9.2147 9.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7541 0.7330 ( 3843 PWs) bands (ev): -8.5319 -8.5319 -8.4728 -8.4728 -3.4591 -3.4591 -3.4196 -3.4196 -3.1312 -3.1312 -3.0765 -3.0765 -3.0616 -3.0616 -1.0266 -1.0266 -0.0734 -0.0734 0.9661 0.9661 1.1830 1.1830 1.7400 1.7400 2.3192 2.3192 4.7151 4.7151 8.1120 8.1120 8.4851 8.4851 9.1518 9.1519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7541 1.0313 ( 3838 PWs) bands (ev): -8.4979 -8.4979 -8.4718 -8.4718 -3.4466 -3.4466 -3.4279 -3.4279 -3.1148 -3.1148 -3.0815 -3.0815 -3.0711 -3.0711 -0.9935 -0.9935 0.0459 0.0459 0.6779 0.6779 1.0108 1.0108 1.9361 1.9361 2.0908 2.0908 4.7551 4.7551 7.7896 7.7896 8.7353 8.7353 9.5982 9.5982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7541-0.7585 ( 3848 PWs) bands (ev): -8.5444 -8.5444 -8.4591 -8.4591 -3.4590 -3.4590 -3.4185 -3.4185 -3.1304 -3.1304 -3.0755 -3.0755 -3.0615 -3.0615 -1.0880 -1.0880 -0.1455 -0.1455 0.9627 0.9627 1.3090 1.3090 1.8488 1.8488 2.4460 2.4460 4.5042 4.5042 7.8525 7.8525 8.4364 8.4364 9.0592 9.0592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7541-0.4602 ( 3833 PWs) bands (ev): -8.6234 -8.6234 -8.4585 -8.4585 -3.4660 -3.4660 -3.4167 -3.4167 -3.1390 -3.1390 -3.0746 -3.0746 -3.0583 -3.0583 -1.0440 -1.0440 -0.1830 -0.1830 0.9536 0.9536 1.6493 1.6493 1.9725 1.9725 2.6803 2.6803 4.4234 4.4234 7.4818 7.4818 8.7003 8.7003 8.9261 8.9261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7541-0.1619 ( 3845 PWs) bands (ev): -8.6872 -8.6872 -8.4589 -8.4589 -3.4620 -3.4620 -3.4245 -3.4245 -3.1301 -3.1301 -3.0832 -3.0832 -3.0671 -3.0671 -0.8512 -0.8512 0.0987 0.0987 0.8565 0.8565 1.3384 1.3384 1.8163 1.8163 2.5939 2.5939 5.0072 5.0072 7.9844 7.9844 8.8269 8.8269 9.0966 9.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4888 0.0000 ( 3879 PWs) bands (ev): -8.9195 -8.9195 -8.5246 -8.5246 -3.4673 -3.4673 -3.4423 -3.4423 -3.1350 -3.1350 -3.1001 -3.1001 -3.0772 -3.0772 -0.8213 -0.8213 0.7355 0.7355 1.1148 1.1148 1.8457 1.8457 2.1595 2.1595 2.7308 2.7308 5.3020 5.3020 7.9723 7.9723 8.4557 8.4557 9.1486 9.1486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4888 0.2983 ( 3866 PWs) bands (ev): -8.8518 -8.8518 -8.5030 -8.5030 -3.4671 -3.4671 -3.4350 -3.4350 -3.1361 -3.1361 -3.0890 -3.0890 -3.0767 -3.0767 -0.8043 -0.8043 0.3816 0.3816 0.9604 0.9604 1.9055 1.9055 2.1265 2.1265 2.7454 2.7454 5.0597 5.0597 7.5567 7.5567 8.8490 8.8491 9.1697 9.1697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4888 0.5966 ( 3845 PWs) bands (ev): -8.6872 -8.6872 -8.4589 -8.4589 -3.4620 -3.4620 -3.4245 -3.4245 -3.1301 -3.1301 -3.0832 -3.0832 -3.0671 -3.0671 -0.8512 -0.8512 0.0987 0.0987 0.8565 0.8565 1.3384 1.3384 1.8163 1.8163 2.5939 2.5939 5.0072 5.0072 7.9844 7.9844 8.8268 8.8268 9.0966 9.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4888 0.8949 ( 3837 PWs) bands (ev): -8.5233 -8.5233 -8.4467 -8.4467 -3.4481 -3.4481 -3.4262 -3.4262 -3.1161 -3.1161 -3.0810 -3.0810 -3.0693 -3.0693 -0.9194 -0.9194 0.1370 0.1370 0.5995 0.5995 0.8765 0.8765 1.6899 1.6899 2.2153 2.2153 4.9753 4.9753 8.2338 8.2338 8.6896 8.6896 9.4706 9.4706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4888-0.8949 ( 3837 PWs) bands (ev): -8.5233 -8.5233 -8.4467 -8.4467 -3.4481 -3.4481 -3.4262 -3.4262 -3.1161 -3.1161 -3.0810 -3.0810 -3.0693 -3.0693 -0.9194 -0.9194 0.1370 0.1370 0.5995 0.5995 0.8765 0.8765 1.6899 1.6899 2.2153 2.2153 4.9753 4.9753 8.2338 8.2338 8.6896 8.6896 9.4706 9.4706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4888-0.5966 ( 3845 PWs) bands (ev): -8.6872 -8.6872 -8.4589 -8.4589 -3.4620 -3.4620 -3.4245 -3.4245 -3.1301 -3.1301 -3.0832 -3.0832 -3.0671 -3.0671 -0.8512 -0.8512 0.0987 0.0987 0.8565 0.8565 1.3384 1.3384 1.8163 1.8163 2.5939 2.5939 5.0072 5.0072 7.9844 7.9844 8.8268 8.8268 9.0966 9.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4888-0.2983 ( 3866 PWs) bands (ev): -8.8518 -8.8518 -8.5030 -8.5030 -3.4671 -3.4671 -3.4350 -3.4350 -3.1361 -3.1361 -3.0890 -3.0890 -3.0767 -3.0767 -0.8043 -0.8043 0.3816 0.3816 0.9604 0.9604 1.9055 1.9055 2.1265 2.1265 2.7454 2.7454 5.0597 5.0597 7.5567 7.5567 8.8490 8.8490 9.1697 9.1697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4471-0.2728 ( 3855 PWs) bands (ev): -8.8448 -8.8448 -8.5114 -8.5114 -3.4675 -3.4675 -3.4364 -3.4364 -3.1374 -3.1374 -3.0904 -3.0904 -3.0763 -3.0763 -0.7951 -0.7951 0.4861 0.4861 0.9446 0.9446 1.8718 1.8718 2.1170 2.1170 2.5795 2.5795 5.0936 5.0936 7.8442 7.8442 8.8733 8.8733 9.2384 9.2384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4471 0.0255 ( 3870 PWs) bands (ev): -8.9039 -8.9039 -8.5432 -8.5432 -3.4672 -3.4672 -3.4429 -3.4429 -3.1350 -3.1350 -3.1008 -3.1008 -3.0771 -3.0771 -0.7978 -0.7978 0.7327 0.7327 1.1341 1.1341 1.8416 1.8416 2.1880 2.1880 2.6582 2.6582 5.2785 5.2785 8.0382 8.0382 8.5005 8.5005 9.0680 9.0680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4471 0.3238 ( 3855 PWs) bands (ev): -8.8306 -8.8306 -8.5273 -8.5273 -3.4667 -3.4667 -3.4354 -3.4354 -3.1352 -3.1352 -3.0900 -3.0900 -3.0766 -3.0766 -0.8080 -0.8080 0.3194 0.3194 1.0820 1.0820 1.8829 1.8829 2.1382 2.1382 2.8067 2.8067 4.9601 4.9601 7.4128 7.4128 8.9079 8.9079 9.0754 9.0754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4471 0.6221 ( 3859 PWs) bands (ev): -8.6677 -8.6677 -8.4796 -8.4796 -3.4616 -3.4616 -3.4255 -3.4255 -3.1297 -3.1297 -3.0838 -3.0838 -3.0680 -3.0680 -0.9141 -0.9141 0.0624 0.0624 0.9974 0.9974 1.3854 1.3854 1.9160 1.9160 2.5456 2.5456 4.8294 4.8294 7.8513 7.8513 8.6262 8.6262 9.1687 9.1688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4471-1.1677 ( 3848 PWs) bands (ev): -8.5123 -8.5123 -8.4576 -8.4576 -3.4473 -3.4473 -3.4271 -3.4271 -3.1154 -3.1154 -3.0813 -3.0813 -3.0703 -3.0703 -0.9614 -0.9614 0.0906 0.0906 0.6064 0.6064 0.9830 0.9830 1.8614 1.8614 2.1050 2.1050 4.8582 4.8582 8.1059 8.1059 8.5398 8.5398 9.5364 9.5364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4471-0.8694 ( 3855 PWs) bands (ev): -8.5274 -8.5274 -8.4427 -8.4427 -3.4485 -3.4485 -3.4259 -3.4259 -3.1164 -3.1164 -3.0809 -3.0809 -3.0690 -3.0690 -0.9000 -0.9000 0.1539 0.1539 0.6238 0.6238 0.8167 0.8167 1.5937 1.5937 2.2787 2.2787 5.0209 5.0209 8.1805 8.1805 8.9094 8.9094 9.5111 9.5111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4471-0.5711 ( 3851 PWs) bands (ev): -8.6870 -8.6870 -8.4595 -8.4595 -3.4622 -3.4622 -3.4254 -3.4254 -3.1308 -3.1308 -3.0839 -3.0839 -3.0671 -3.0671 -0.8227 -0.8227 0.1738 0.1738 0.7815 0.7815 1.3431 1.3431 1.7575 1.7575 2.5071 2.5071 5.0973 5.0973 8.2403 8.2403 8.8248 8.8248 9.0811 9.0811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1818-0.4092 ( 3870 PWs) bands (ev): -8.9039 -8.9039 -8.5432 -8.5432 -3.4672 -3.4672 -3.4429 -3.4429 -3.1350 -3.1350 -3.1008 -3.1008 -3.0771 -3.0771 -0.7978 -0.7978 0.7327 0.7327 1.1341 1.1341 1.8416 1.8416 2.1880 2.1880 2.6582 2.6582 5.2785 5.2785 8.0382 8.0382 8.5005 8.5005 9.0680 9.0680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1818-0.1109 ( 3879 PWs) bands (ev): -9.0441 -9.0441 -8.6308 -8.6308 -3.4730 -3.4730 -3.4555 -3.4555 -3.1477 -3.1477 -3.1039 -3.1039 -3.0847 -3.0847 -0.8535 -0.8535 1.3022 1.3022 1.6496 1.6496 2.2653 2.2653 2.5410 2.5410 2.6668 2.6668 5.2219 5.2219 7.8490 7.8490 8.3632 8.3632 8.8579 8.8579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1818 0.1874 ( 3861 PWs) bands (ev): -9.0279 -9.0279 -8.6506 -8.6506 -3.4725 -3.4725 -3.4554 -3.4554 -3.1465 -3.1465 -3.1043 -3.1043 -3.0843 -3.0843 -0.7996 -0.7996 1.1552 1.1552 1.7260 1.7260 2.1979 2.1979 2.4674 2.4674 2.8341 2.8341 5.2690 5.2690 7.6262 7.6262 8.4051 8.4051 8.8896 8.8896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1818 0.4857 ( 3863 PWs) bands (ev): -8.8614 -8.8614 -8.5926 -8.5926 -3.4672 -3.4672 -3.4445 -3.4445 -3.1350 -3.1350 -3.1025 -3.1025 -3.0768 -3.0768 -0.7454 -0.7454 0.7262 0.7262 1.2067 1.2067 1.8057 1.8057 2.2317 2.2317 2.5191 2.5191 5.2232 5.2232 8.1679 8.1679 8.6204 8.6204 8.9318 8.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1818-1.3041 ( 3858 PWs) bands (ev): -8.6332 -8.6332 -8.5168 -8.5168 -3.4615 -3.4615 -3.4290 -3.4290 -3.1311 -3.1311 -3.0867 -3.0867 -3.0690 -3.0690 -0.9209 -0.9209 0.2079 0.2079 1.0729 1.0729 1.3432 1.3432 1.9162 1.9162 2.2368 2.2368 4.8526 4.8526 8.2287 8.2287 8.5466 8.5466 9.1593 9.1593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1818-1.0058 ( 3843 PWs) bands (ev): -8.5319 -8.5319 -8.4728 -8.4728 -3.4591 -3.4591 -3.4196 -3.4196 -3.1312 -3.1312 -3.0765 -3.0765 -3.0616 -3.0616 -1.0266 -1.0266 -0.0734 -0.0734 0.9661 0.9661 1.1830 1.1830 1.7400 1.7400 2.3192 2.3192 4.7151 4.7151 8.1120 8.1120 8.4851 8.4851 9.1519 9.1519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1818-0.7075 ( 3845 PWs) bands (ev): -8.6872 -8.6872 -8.4589 -8.4589 -3.4620 -3.4620 -3.4245 -3.4245 -3.1301 -3.1301 -3.0832 -3.0832 -3.0671 -3.0671 -0.8512 -0.8512 0.0987 0.0987 0.8565 0.8565 1.3384 1.3384 1.8163 1.8163 2.5939 2.5939 5.0072 5.0072 7.9844 7.9844 8.8269 8.8269 9.0966 9.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0835-0.5456 ( 3855 PWs) bands (ev): -8.8306 -8.8306 -8.5273 -8.5273 -3.4667 -3.4667 -3.4354 -3.4354 -3.1352 -3.1352 -3.0900 -3.0900 -3.0766 -3.0766 -0.8080 -0.8080 0.3194 0.3194 1.0820 1.0820 1.8829 1.8829 2.1382 2.1382 2.8067 2.8067 4.9601 4.9601 7.4128 7.4128 8.9079 8.9079 9.0754 9.0754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0835-0.2473 ( 3861 PWs) bands (ev): -9.0279 -9.0279 -8.6506 -8.6506 -3.4725 -3.4725 -3.4554 -3.4554 -3.1465 -3.1465 -3.1043 -3.1043 -3.0843 -3.0843 -0.7996 -0.7996 1.1552 1.1552 1.7260 1.7260 2.1979 2.1979 2.4674 2.4674 2.8341 2.8341 5.2690 5.2690 7.6262 7.6262 8.4051 8.4051 8.8896 8.8896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0835 0.0510 ( 3878 PWs) bands (ev): -9.0929 -9.0929 -8.7238 -8.7238 -3.4775 -3.4775 -3.4604 -3.4604 -3.1556 -3.1556 -3.1035 -3.1035 -3.0877 -3.0877 -0.7747 -0.7747 1.3206 1.3206 2.1650 2.1650 2.3801 2.3801 2.8011 2.8011 2.9601 2.9601 5.1739 5.1739 7.2147 7.2147 8.6097 8.6097 8.7224 8.7224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0835 0.3493 ( 3861 PWs) bands (ev): -8.9876 -8.9876 -8.6984 -8.6984 -3.4732 -3.4732 -3.4555 -3.4555 -3.1470 -3.1470 -3.1044 -3.1044 -3.0837 -3.0837 -0.6800 -0.6800 1.1345 1.1345 1.6558 1.6558 2.1045 2.1045 2.5457 2.5457 2.6744 2.6744 5.3871 5.3871 7.8822 7.8822 8.6139 8.6139 8.8665 8.8665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0835-1.4405 ( 3871 PWs) bands (ev): -8.7632 -8.7632 -8.6025 -8.6025 -3.4676 -3.4676 -3.4396 -3.4396 -3.1379 -3.1379 -3.0945 -3.0945 -3.0758 -3.0758 -0.7984 -0.7984 0.5727 0.5727 1.2375 1.2375 1.6474 1.6474 2.0762 2.0762 2.5228 2.5228 4.9004 4.9004 8.1112 8.1112 8.9703 8.9703 9.1106 9.1106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0835-1.1422 ( 3856 PWs) bands (ev): -8.5606 -8.5606 -8.5240 -8.5240 -3.4663 -3.4663 -3.4203 -3.4203 -3.1406 -3.1406 -3.0759 -3.0759 -3.0622 -3.0622 -1.0882 -1.0882 -0.0828 -0.0828 1.2020 1.2020 1.6661 1.6661 1.7677 1.7677 2.5035 2.5035 4.3574 4.3574 7.7847 7.7847 8.5866 8.5866 8.7626 8.7626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0835-0.8439 ( 3833 PWs) bands (ev): -8.6234 -8.6234 -8.4585 -8.4585 -3.4660 -3.4660 -3.4167 -3.4167 -3.1390 -3.1390 -3.0746 -3.0746 -3.0583 -3.0583 -1.0440 -1.0440 -0.1830 -0.1830 0.9536 0.9536 1.6493 1.6493 1.9725 1.9725 2.6803 2.6803 4.4234 4.4234 7.4818 7.4818 8.7003 8.7003 8.9261 8.9261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3488-0.6820 ( 3859 PWs) bands (ev): -8.6677 -8.6677 -8.4796 -8.4796 -3.4616 -3.4616 -3.4255 -3.4255 -3.1297 -3.1297 -3.0838 -3.0838 -3.0680 -3.0680 -0.9141 -0.9141 0.0624 0.0624 0.9974 0.9974 1.3854 1.3854 1.9160 1.9160 2.5456 2.5456 4.8294 4.8294 7.8513 7.8513 8.6262 8.6262 9.1687 9.1687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3488-0.3837 ( 3863 PWs) bands (ev): -8.8614 -8.8614 -8.5926 -8.5926 -3.4672 -3.4672 -3.4445 -3.4445 -3.1350 -3.1350 -3.1025 -3.1025 -3.0768 -3.0768 -0.7454 -0.7454 0.7262 0.7262 1.2067 1.2067 1.8057 1.8057 2.2317 2.2317 2.5191 2.5191 5.2232 5.2232 8.1679 8.1679 8.6204 8.6204 8.9318 8.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3488-0.0854 ( 3861 PWs) bands (ev): -8.9876 -8.9876 -8.6984 -8.6984 -3.4732 -3.4732 -3.4555 -3.4555 -3.1470 -3.1470 -3.1044 -3.1044 -3.0837 -3.0837 -0.6800 -0.6800 1.1345 1.1345 1.6558 1.6558 2.1045 2.1045 2.5457 2.5457 2.6744 2.6744 5.3871 5.3871 7.8822 7.8822 8.6139 8.6139 8.8665 8.8665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3488 0.2128 ( 3865 PWs) bands (ev): -8.9680 -8.9680 -8.7209 -8.7209 -3.4728 -3.4728 -3.4554 -3.4554 -3.1461 -3.1461 -3.1047 -3.1047 -3.0835 -3.0835 -0.6246 -0.6246 0.9969 0.9969 1.7532 1.7532 2.0442 2.0442 2.4778 2.4778 2.7921 2.7921 5.4306 5.4306 7.7369 7.7369 8.5800 8.5800 8.8898 8.8898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3488-1.5769 ( 3862 PWs) bands (ev): -8.8106 -8.8106 -8.6489 -8.6489 -3.4672 -3.4672 -3.4456 -3.4456 -3.1350 -3.1350 -3.1037 -3.1037 -3.0767 -3.0767 -0.7040 -0.7040 0.7194 0.7194 1.3392 1.3392 1.6805 1.6805 2.2580 2.2580 2.4451 2.4451 5.1772 5.1772 8.2507 8.2507 8.7227 8.7227 8.8713 8.8713 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3488-1.2786 ( 3858 PWs) bands (ev): -8.6087 -8.6087 -8.5417 -8.5417 -3.4612 -3.4612 -3.4291 -3.4291 -3.1305 -3.1305 -3.0867 -3.0867 -3.0695 -3.0695 -0.9642 -0.9642 0.1409 0.1409 1.1905 1.1905 1.4123 1.4123 1.9286 1.9286 2.3004 2.3004 4.6909 4.6909 7.9319 7.9319 8.5539 8.5539 9.1574 9.1574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3488-0.9803 ( 3848 PWs) bands (ev): -8.5444 -8.5444 -8.4591 -8.4591 -3.4590 -3.4590 -3.4185 -3.4185 -3.1304 -3.1304 -3.0755 -3.0755 -3.0615 -3.0615 -1.0880 -1.0880 -0.1455 -0.1455 0.9627 0.9627 1.3090 1.3090 1.8488 1.8488 2.4460 2.4460 4.5042 4.5042 7.8525 7.8525 8.4364 8.4364 9.0592 9.0592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2429 0.1364 ( 3848 PWs) bands (ev): -8.5123 -8.5123 -8.4576 -8.4576 -3.4473 -3.4473 -3.4271 -3.4271 -3.1154 -3.1154 -3.0813 -3.0813 -3.0703 -3.0703 -0.9614 -0.9614 0.0906 0.0906 0.6064 0.6064 0.9830 0.9830 1.8614 1.8614 2.1050 2.1050 4.8582 4.8582 8.1059 8.1059 8.5398 8.5398 9.5364 9.5364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2429 0.4347 ( 3858 PWs) bands (ev): -8.6332 -8.6332 -8.5168 -8.5168 -3.4615 -3.4615 -3.4290 -3.4290 -3.1311 -3.1311 -3.0867 -3.0867 -3.0690 -3.0690 -0.9209 -0.9209 0.2079 0.2079 1.0729 1.0729 1.3432 1.3432 1.9162 1.9162 2.2368 2.2368 4.8526 4.8526 8.2287 8.2287 8.5466 8.5466 9.1593 9.1593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2429 0.7330 ( 3871 PWs) bands (ev): -8.7632 -8.7632 -8.6025 -8.6025 -3.4676 -3.4676 -3.4396 -3.4396 -3.1379 -3.1379 -3.0945 -3.0945 -3.0758 -3.0758 -0.7984 -0.7984 0.5727 0.5727 1.2375 1.2375 1.6474 1.6474 2.0762 2.0762 2.5228 2.5228 4.9004 4.9004 8.1112 8.1112 8.9703 8.9703 9.1106 9.1106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2429 1.0313 ( 3862 PWs) bands (ev): -8.8106 -8.8106 -8.6489 -8.6489 -3.4672 -3.4672 -3.4456 -3.4456 -3.1350 -3.1350 -3.1037 -3.1037 -3.0767 -3.0767 -0.7040 -0.7040 0.7194 0.7194 1.3392 1.3392 1.6805 1.6805 2.2580 2.2580 2.4451 2.4451 5.1772 5.1772 8.2507 8.2507 8.7227 8.7227 8.8713 8.8714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2429-0.7585 ( 3861 PWs) bands (ev): -8.7451 -8.7451 -8.6216 -8.6216 -3.4671 -3.4671 -3.4391 -3.4391 -3.1366 -3.1366 -3.0944 -3.0944 -3.0759 -3.0759 -0.8028 -0.8028 0.4491 0.4491 1.3467 1.3467 1.7530 1.7530 1.9865 1.9865 2.6352 2.6352 4.8298 4.8298 7.9208 7.9208 8.8624 8.8624 9.0158 9.0159 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2429-0.4602 ( 3858 PWs) bands (ev): -8.6087 -8.6087 -8.5417 -8.5417 -3.4612 -3.4612 -3.4291 -3.4291 -3.1305 -3.1305 -3.0867 -3.0867 -3.0695 -3.0695 -0.9642 -0.9642 0.1409 0.1409 1.1905 1.1905 1.4123 1.4123 1.9286 1.9286 2.3004 2.3004 4.6909 4.6909 7.9319 7.9319 8.5539 8.5539 9.1574 9.1574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2429-0.1619 ( 3838 PWs) bands (ev): -8.4979 -8.4979 -8.4718 -8.4718 -3.4466 -3.4466 -3.4279 -3.4279 -3.1148 -3.1148 -3.0815 -3.0815 -3.0711 -3.0711 -0.9935 -0.9935 0.0459 0.0459 0.6779 0.6779 1.0108 1.0108 1.9361 1.9361 2.0908 2.0908 4.7551 4.7551 7.7896 7.7896 8.7353 8.7353 9.5982 9.5982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9776-0.0000 ( 3855 PWs) bands (ev): -8.5274 -8.5274 -8.4427 -8.4427 -3.4485 -3.4485 -3.4259 -3.4259 -3.1164 -3.1164 -3.0809 -3.0809 -3.0690 -3.0690 -0.9000 -0.9000 0.1539 0.1539 0.6238 0.6238 0.8167 0.8167 1.5937 1.5937 2.2787 2.2787 5.0209 5.0209 8.1805 8.1805 8.9094 8.9094 9.5111 9.5111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9776 0.2983 ( 3843 PWs) bands (ev): -8.5319 -8.5319 -8.4728 -8.4728 -3.4591 -3.4591 -3.4196 -3.4196 -3.1312 -3.1312 -3.0765 -3.0765 -3.0616 -3.0616 -1.0266 -1.0266 -0.0734 -0.0734 0.9661 0.9661 1.1830 1.1830 1.7400 1.7400 2.3192 2.3192 4.7151 4.7151 8.1120 8.1120 8.4851 8.4851 9.1519 9.1519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9776 0.5966 ( 3856 PWs) bands (ev): -8.5606 -8.5606 -8.5240 -8.5240 -3.4663 -3.4663 -3.4203 -3.4203 -3.1406 -3.1406 -3.0759 -3.0759 -3.0622 -3.0622 -1.0882 -1.0882 -0.0828 -0.0828 1.2020 1.2020 1.6661 1.6661 1.7677 1.7677 2.5035 2.5035 4.3574 4.3574 7.7847 7.7847 8.5866 8.5866 8.7626 8.7626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9776 0.8949 ( 3858 PWs) bands (ev): -8.6087 -8.6087 -8.5417 -8.5417 -3.4612 -3.4612 -3.4291 -3.4291 -3.1305 -3.1305 -3.0867 -3.0867 -3.0695 -3.0695 -0.9642 -0.9642 0.1409 0.1409 1.1905 1.1905 1.4123 1.4123 1.9286 1.9286 2.3004 2.3004 4.6909 4.6909 7.9319 7.9319 8.5539 8.5539 9.1574 9.1574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9776-0.8949 ( 3858 PWs) bands (ev): -8.6087 -8.6087 -8.5417 -8.5417 -3.4612 -3.4612 -3.4291 -3.4291 -3.1305 -3.1305 -3.0867 -3.0867 -3.0695 -3.0695 -0.9642 -0.9642 0.1409 0.1409 1.1905 1.1905 1.4123 1.4123 1.9286 1.9286 2.3004 2.3004 4.6909 4.6909 7.9319 7.9319 8.5539 8.5539 9.1574 9.1574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9776-0.5966 ( 3856 PWs) bands (ev): -8.5606 -8.5606 -8.5240 -8.5240 -3.4663 -3.4663 -3.4203 -3.4203 -3.1406 -3.1406 -3.0759 -3.0759 -3.0622 -3.0622 -1.0882 -1.0882 -0.0828 -0.0828 1.2020 1.2020 1.6661 1.6661 1.7677 1.7677 2.5035 2.5035 4.3574 4.3574 7.7847 7.7847 8.5866 8.5866 8.7626 8.7626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9776-0.2983 ( 3843 PWs) bands (ev): -8.5319 -8.5319 -8.4728 -8.4728 -3.4591 -3.4591 -3.4196 -3.4196 -3.1312 -3.1312 -3.0765 -3.0765 -3.0616 -3.0616 -1.0266 -1.0266 -0.0734 -0.0734 0.9661 0.9661 1.1830 1.1830 1.7400 1.7400 2.3192 2.3192 4.7151 4.7151 8.1120 8.1120 8.4851 8.4851 9.1518 9.1519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7123-0.1364 ( 3851 PWs) bands (ev): -8.6870 -8.6870 -8.4595 -8.4595 -3.4622 -3.4622 -3.4254 -3.4254 -3.1308 -3.1308 -3.0839 -3.0839 -3.0671 -3.0671 -0.8227 -0.8227 0.1738 0.1738 0.7815 0.7815 1.3431 1.3431 1.7575 1.7575 2.5071 2.5071 5.0973 5.0973 8.2403 8.2403 8.8248 8.8248 9.0811 9.0812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7123 0.1619 ( 3845 PWs) bands (ev): -8.6872 -8.6872 -8.4589 -8.4589 -3.4620 -3.4620 -3.4245 -3.4245 -3.1301 -3.1301 -3.0832 -3.0832 -3.0671 -3.0671 -0.8512 -0.8512 0.0987 0.0987 0.8565 0.8565 1.3384 1.3384 1.8163 1.8163 2.5939 2.5939 5.0072 5.0072 7.9844 7.9844 8.8268 8.8269 9.0966 9.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7123 0.4602 ( 3833 PWs) bands (ev): -8.6234 -8.6234 -8.4585 -8.4585 -3.4660 -3.4660 -3.4167 -3.4167 -3.1390 -3.1390 -3.0746 -3.0746 -3.0583 -3.0583 -1.0440 -1.0440 -0.1830 -0.1830 0.9536 0.9536 1.6493 1.6493 1.9725 1.9725 2.6803 2.6803 4.4234 4.4234 7.4818 7.4818 8.7003 8.7003 8.9261 8.9261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7123 0.7585 ( 3848 PWs) bands (ev): -8.5444 -8.5444 -8.4591 -8.4591 -3.4590 -3.4590 -3.4185 -3.4185 -3.1304 -3.1304 -3.0755 -3.0755 -3.0615 -3.0615 -1.0880 -1.0880 -0.1455 -0.1455 0.9627 0.9627 1.3090 1.3090 1.8488 1.8488 2.4460 2.4460 4.5042 4.5042 7.8525 7.8525 8.4364 8.4364 9.0592 9.0592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7123-1.0313 ( 3838 PWs) bands (ev): -8.4979 -8.4979 -8.4718 -8.4718 -3.4466 -3.4466 -3.4279 -3.4279 -3.1148 -3.1148 -3.0815 -3.0815 -3.0711 -3.0711 -0.9935 -0.9935 0.0459 0.0459 0.6779 0.6779 1.0108 1.0108 1.9361 1.9361 2.0908 2.0908 4.7551 4.7551 7.7896 7.7896 8.7353 8.7353 9.5982 9.5982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7123-0.7330 ( 3843 PWs) bands (ev): -8.5319 -8.5319 -8.4728 -8.4728 -3.4591 -3.4591 -3.4196 -3.4196 -3.1312 -3.1312 -3.0765 -3.0765 -3.0616 -3.0616 -1.0266 -1.0266 -0.0734 -0.0734 0.9661 0.9661 1.1830 1.1830 1.7400 1.7400 2.3192 2.3192 4.7151 4.7151 8.1120 8.1120 8.4851 8.4851 9.1518 9.1519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7123-0.4347 ( 3841 PWs) bands (ev): -8.6199 -8.6199 -8.4633 -8.4633 -3.4663 -3.4663 -3.4182 -3.4182 -3.1399 -3.1399 -3.0758 -3.0758 -3.0590 -3.0590 -0.9728 -0.9728 -0.1000 -0.1000 0.8433 0.8433 1.6681 1.6681 1.8286 1.8286 2.4938 2.4938 4.6292 4.6292 7.7355 7.7355 8.6467 8.6467 9.2147 9.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6706-0.4092 ( 3843 PWs) bands (ev): -8.6018 -8.6018 -8.4830 -8.4830 -3.4665 -3.4665 -3.4202 -3.4202 -3.1409 -3.1409 -3.0769 -3.0769 -3.0603 -3.0603 -0.9569 -0.9569 -0.0329 -0.0329 0.9205 0.9205 1.5441 1.5441 1.8068 1.8068 2.3472 2.3472 4.7071 4.7071 7.7597 7.7597 8.8888 8.8888 9.3503 9.3504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6706-0.1109 ( 3851 PWs) bands (ev): -8.6671 -8.6671 -8.4812 -8.4812 -3.4620 -3.4620 -3.4274 -3.4274 -3.1312 -3.1312 -3.0854 -3.0854 -3.0680 -3.0680 -0.8570 -0.8570 0.2282 0.2282 0.8638 0.8638 1.3375 1.3375 1.8251 1.8251 2.3396 2.3396 5.0345 5.0345 8.4160 8.4160 8.7351 8.7351 8.9786 8.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6706 0.1874 ( 3859 PWs) bands (ev): -8.6677 -8.6677 -8.4796 -8.4796 -3.4616 -3.4616 -3.4255 -3.4255 -3.1297 -3.1297 -3.0838 -3.0838 -3.0680 -3.0680 -0.9141 -0.9141 0.0624 0.0624 0.9974 0.9974 1.3854 1.3854 1.9160 1.9160 2.5456 2.5456 4.8294 4.8294 7.8513 7.8513 8.6262 8.6262 9.1687 9.1687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6706 0.4857 ( 3856 PWs) bands (ev): -8.6118 -8.6118 -8.4700 -8.4700 -3.4659 -3.4659 -3.4168 -3.4168 -3.1388 -3.1388 -3.0742 -3.0742 -3.0593 -3.0593 -1.1090 -1.1090 -0.2168 -0.2168 1.1060 1.1060 1.6727 1.6727 2.0259 2.0259 2.7588 2.7588 4.2303 4.2303 7.3204 7.3204 8.6105 8.6105 8.8427 8.8427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6706-1.3041 ( 3844 PWs) bands (ev): -8.5487 -8.5487 -8.4541 -8.4541 -3.4589 -3.4589 -3.4180 -3.4180 -3.1300 -3.1300 -3.0751 -3.0751 -3.0613 -3.0613 -1.1131 -1.1131 -0.1765 -0.1765 0.9479 0.9479 1.3795 1.3795 1.9146 1.9146 2.4843 2.4843 4.4083 4.4083 7.7893 7.7893 8.3315 8.3315 9.1065 9.1065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6706-1.0058 ( 3848 PWs) bands (ev): -8.5123 -8.5123 -8.4576 -8.4576 -3.4473 -3.4473 -3.4271 -3.4271 -3.1154 -3.1154 -3.0813 -3.0813 -3.0703 -3.0703 -0.9614 -0.9614 0.0906 0.0906 0.6064 0.6064 0.9830 0.9830 1.8614 1.8614 2.1050 2.1050 4.8582 4.8582 8.1059 8.1059 8.5398 8.5398 9.5364 9.5364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6706-0.7075 ( 3835 PWs) bands (ev): -8.5137 -8.5137 -8.4922 -8.4922 -3.4592 -3.4592 -3.4206 -3.4206 -3.1318 -3.1318 -3.0774 -3.0774 -3.0615 -3.0615 -0.9709 -0.9709 -0.0151 -0.0151 0.9472 0.9472 1.0817 1.0817 1.7346 1.7346 2.1583 2.1583 4.8825 4.8825 8.3626 8.3626 8.5942 8.5942 9.1107 9.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4053-0.5456 ( 3851 PWs) bands (ev): -8.6671 -8.6671 -8.4812 -8.4812 -3.4620 -3.4620 -3.4274 -3.4274 -3.1312 -3.1312 -3.0854 -3.0854 -3.0680 -3.0680 -0.8570 -0.8570 0.2282 0.2282 0.8638 0.8638 1.3375 1.3375 1.8251 1.8251 2.3396 2.3396 5.0345 5.0345 8.4160 8.4160 8.7351 8.7351 8.9786 8.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4053-0.2473 ( 3864 PWs) bands (ev): -8.8113 -8.8113 -8.5497 -8.5497 -3.4678 -3.4678 -3.4384 -3.4384 -3.1382 -3.1382 -3.0928 -3.0928 -3.0760 -3.0760 -0.7929 -0.7929 0.5861 0.5861 1.0372 1.0372 1.7442 1.7442 2.1394 2.1394 2.4679 2.4679 5.0239 5.0239 8.0328 8.0328 9.0483 9.0483 9.2286 9.2286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4053 0.0510 ( 3863 PWs) bands (ev): -8.8614 -8.8614 -8.5926 -8.5926 -3.4672 -3.4672 -3.4445 -3.4445 -3.1350 -3.1350 -3.1025 -3.1025 -3.0768 -3.0768 -0.7454 -0.7454 0.7262 0.7262 1.2067 1.2067 1.8057 1.8057 2.2317 2.2317 2.5191 2.5191 5.2232 5.2232 8.1679 8.1679 8.6204 8.6204 8.9318 8.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4053 0.3493 ( 3855 PWs) bands (ev): -8.7872 -8.7872 -8.5760 -8.5760 -3.4667 -3.4667 -3.4372 -3.4372 -3.1354 -3.1354 -3.0925 -3.0925 -3.0762 -3.0762 -0.8054 -0.8054 0.3405 0.3405 1.2422 1.2422 1.9034 1.9034 2.0142 2.0142 2.7432 2.7432 4.8619 4.8619 7.5694 7.5694 8.8925 8.8925 9.0189 9.0189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4053-1.4405 ( 3862 PWs) bands (ev): -8.6342 -8.6342 -8.5150 -8.5150 -3.4613 -3.4613 -3.4275 -3.4275 -3.1298 -3.1298 -3.0854 -3.0854 -3.0691 -3.0691 -0.9613 -0.9613 0.0808 0.0808 1.1141 1.1141 1.4701 1.4701 1.9420 1.9420 2.4206 2.4206 4.6844 4.6844 7.8206 7.8206 8.5360 8.5360 9.2121 9.2121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4053-1.1422 ( 3838 PWs) bands (ev): -8.4979 -8.4979 -8.4718 -8.4718 -3.4466 -3.4466 -3.4279 -3.4279 -3.1148 -3.1148 -3.0815 -3.0815 -3.0711 -3.0711 -0.9935 -0.9935 0.0459 0.0459 0.6779 0.6779 1.0108 1.0108 1.9361 1.9361 2.0908 2.0908 4.7551 4.7551 7.7896 7.7896 8.7353 8.7353 9.5982 9.5982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4053-0.8439 ( 3837 PWs) bands (ev): -8.5233 -8.5233 -8.4467 -8.4467 -3.4481 -3.4481 -3.4262 -3.4262 -3.1161 -3.1161 -3.0810 -3.0810 -3.0693 -3.0693 -0.9194 -0.9194 0.1370 0.1370 0.5995 0.5995 0.8765 0.8765 1.6899 1.6899 2.2153 2.2153 4.9753 4.9753 8.2338 8.2338 8.6896 8.6896 9.4706 9.4706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1400-0.6820 ( 3859 PWs) bands (ev): -8.6677 -8.6677 -8.4796 -8.4796 -3.4616 -3.4616 -3.4255 -3.4255 -3.1297 -3.1297 -3.0838 -3.0838 -3.0680 -3.0680 -0.9141 -0.9141 0.0624 0.0624 0.9974 0.9974 1.3854 1.3854 1.9160 1.9160 2.5456 2.5456 4.8294 4.8294 7.8513 7.8513 8.6262 8.6262 9.1687 9.1687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1400-0.3837 ( 3863 PWs) bands (ev): -8.8614 -8.8614 -8.5926 -8.5926 -3.4672 -3.4672 -3.4445 -3.4445 -3.1350 -3.1350 -3.1025 -3.1025 -3.0768 -3.0768 -0.7454 -0.7454 0.7262 0.7262 1.2067 1.2067 1.8057 1.8057 2.2317 2.2317 2.5191 2.5191 5.2232 5.2232 8.1679 8.1679 8.6204 8.6204 8.9318 8.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1400-0.0854 ( 3861 PWs) bands (ev): -8.9876 -8.9876 -8.6984 -8.6984 -3.4732 -3.4732 -3.4555 -3.4555 -3.1470 -3.1470 -3.1044 -3.1044 -3.0837 -3.0837 -0.6800 -0.6800 1.1345 1.1345 1.6558 1.6558 2.1045 2.1045 2.5457 2.5457 2.6744 2.6744 5.3871 5.3871 7.8822 7.8822 8.6139 8.6139 8.8665 8.8665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1400 0.2128 ( 3865 PWs) bands (ev): -8.9680 -8.9680 -8.7209 -8.7209 -3.4728 -3.4728 -3.4554 -3.4554 -3.1461 -3.1461 -3.1047 -3.1047 -3.0835 -3.0835 -0.6246 -0.6246 0.9969 0.9969 1.7532 1.7532 2.0442 2.0442 2.4778 2.4778 2.7921 2.7921 5.4306 5.4306 7.7369 7.7369 8.5800 8.5800 8.8898 8.8898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1400-1.5769 ( 3862 PWs) bands (ev): -8.8106 -8.8106 -8.6489 -8.6489 -3.4672 -3.4672 -3.4456 -3.4456 -3.1350 -3.1350 -3.1037 -3.1037 -3.0767 -3.0767 -0.7040 -0.7040 0.7194 0.7194 1.3392 1.3392 1.6805 1.6805 2.2580 2.2580 2.4451 2.4451 5.1772 5.1772 8.2507 8.2507 8.7227 8.7227 8.8713 8.8713 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1400-1.2786 ( 3858 PWs) bands (ev): -8.6087 -8.6087 -8.5417 -8.5417 -3.4612 -3.4612 -3.4291 -3.4291 -3.1305 -3.1305 -3.0867 -3.0867 -3.0695 -3.0695 -0.9642 -0.9642 0.1409 0.1409 1.1905 1.1905 1.4123 1.4123 1.9286 1.9286 2.3004 2.3004 4.6909 4.6909 7.9319 7.9319 8.5539 8.5539 9.1574 9.1574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1400-0.9803 ( 3848 PWs) bands (ev): -8.5444 -8.5444 -8.4591 -8.4591 -3.4590 -3.4590 -3.4185 -3.4185 -3.1304 -3.1304 -3.0755 -3.0755 -3.0615 -3.0615 -1.0880 -1.0880 -0.1455 -0.1455 0.9627 0.9627 1.3090 1.3090 1.8488 1.8488 2.4460 2.4460 4.5042 4.5042 7.8525 7.8525 8.4364 8.4364 9.0592 9.0592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1253-0.8184 ( 3856 PWs) bands (ev): -8.6118 -8.6118 -8.4700 -8.4700 -3.4659 -3.4659 -3.4168 -3.4168 -3.1388 -3.1388 -3.0742 -3.0742 -3.0593 -3.0593 -1.1090 -1.1090 -0.2168 -0.2168 1.1060 1.1060 1.6727 1.6727 2.0259 2.0259 2.7588 2.7588 4.2303 4.2303 7.3204 7.3204 8.6105 8.6105 8.8426 8.8426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1253-0.5201 ( 3855 PWs) bands (ev): -8.7872 -8.7872 -8.5760 -8.5760 -3.4667 -3.4667 -3.4372 -3.4372 -3.1354 -3.1354 -3.0925 -3.0925 -3.0762 -3.0762 -0.8054 -0.8054 0.3405 0.3405 1.2422 1.2422 1.9034 1.9034 2.0142 2.0142 2.7432 2.7432 4.8619 4.8619 7.5694 7.5694 8.8925 8.8925 9.0189 9.0190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1253-0.2219 ( 3865 PWs) bands (ev): -8.9680 -8.9680 -8.7209 -8.7209 -3.4728 -3.4728 -3.4554 -3.4554 -3.1461 -3.1461 -3.1047 -3.1047 -3.0835 -3.0835 -0.6246 -0.6246 0.9969 0.9969 1.7532 1.7532 2.0442 2.0442 2.4778 2.4778 2.7921 2.7921 5.4306 5.4306 7.7369 7.7369 8.5800 8.5800 8.8898 8.8898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1253 0.0764 ( 3857 PWs) bands (ev): -9.0314 -9.0314 -8.7959 -8.7959 -3.4774 -3.4774 -3.4597 -3.4597 -3.1544 -3.1544 -3.1033 -3.1033 -3.0868 -3.0868 -0.5513 -0.5513 1.0043 1.0043 2.1989 2.1989 2.2534 2.2534 2.7815 2.7815 2.9777 2.9777 5.4819 5.4819 7.2050 7.2050 8.6429 8.6429 8.7613 8.7613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1253-1.7133 ( 3868 PWs) bands (ev): -8.9398 -8.9398 -8.7524 -8.7524 -3.4731 -3.4731 -3.4555 -3.4555 -3.1463 -3.1463 -3.1048 -3.1048 -3.0833 -3.0833 -0.5609 -0.5609 0.9738 0.9738 1.7066 1.7066 2.0127 2.0127 2.5109 2.5109 2.7396 2.7396 5.4724 5.4724 7.8494 7.8494 8.7085 8.7085 8.8799 8.8799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1253-1.4150 ( 3861 PWs) bands (ev): -8.7451 -8.7451 -8.6216 -8.6216 -3.4671 -3.4671 -3.4391 -3.4391 -3.1366 -3.1366 -3.0944 -3.0944 -3.0759 -3.0759 -0.8028 -0.8028 0.4491 0.4491 1.3467 1.3467 1.7530 1.7530 1.9865 1.9865 2.6352 2.6352 4.8298 4.8298 7.9208 7.9208 8.8624 8.8624 9.0158 9.0159 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1253-1.1167 ( 3859 PWs) bands (ev): -8.5879 -8.5879 -8.4952 -8.4952 -3.4660 -3.4660 -3.4184 -3.4184 -3.1395 -3.1395 -3.0746 -3.0746 -3.0612 -3.0612 -1.1269 -1.1269 -0.1731 -0.1731 1.1877 1.1877 1.7263 1.7263 1.9241 1.9241 2.6716 2.6716 4.1941 4.1941 7.4824 7.4824 8.5515 8.5515 8.7688 8.7688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4664-0.0000 ( 3844 PWs) bands (ev): -8.5487 -8.5487 -8.4541 -8.4541 -3.4589 -3.4589 -3.4180 -3.4180 -3.1300 -3.1300 -3.0751 -3.0751 -3.0613 -3.0613 -1.1131 -1.1131 -0.1765 -0.1765 0.9479 0.9479 1.3795 1.3795 1.9146 1.9146 2.4843 2.4843 4.4083 4.4083 7.7893 7.7893 8.3315 8.3315 9.1065 9.1065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4664 0.2983 ( 3862 PWs) bands (ev): -8.6342 -8.6342 -8.5150 -8.5150 -3.4613 -3.4613 -3.4275 -3.4275 -3.1298 -3.1298 -3.0854 -3.0854 -3.0691 -3.0691 -0.9613 -0.9613 0.0808 0.0808 1.1141 1.1141 1.4701 1.4701 1.9420 1.9420 2.4206 2.4206 4.6844 4.6844 7.8206 7.8206 8.5360 8.5360 9.2121 9.2121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4664 0.5966 ( 3862 PWs) bands (ev): -8.8106 -8.8106 -8.6489 -8.6489 -3.4672 -3.4672 -3.4456 -3.4456 -3.1350 -3.1350 -3.1037 -3.1037 -3.0767 -3.0767 -0.7040 -0.7040 0.7194 0.7194 1.3392 1.3392 1.6805 1.6805 2.2580 2.2580 2.4451 2.4451 5.1772 5.1772 8.2507 8.2507 8.7227 8.7227 8.8713 8.8713 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4664 0.8949 ( 3868 PWs) bands (ev): -8.9398 -8.9398 -8.7524 -8.7524 -3.4731 -3.4731 -3.4555 -3.4555 -3.1463 -3.1463 -3.1048 -3.1048 -3.0833 -3.0833 -0.5609 -0.5609 0.9738 0.9738 1.7066 1.7066 2.0127 2.0127 2.5109 2.5109 2.7396 2.7396 5.4724 5.4724 7.8494 7.8494 8.7085 8.7085 8.8799 8.8799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4664-0.8949 ( 3868 PWs) bands (ev): -8.9398 -8.9398 -8.7524 -8.7524 -3.4731 -3.4731 -3.4555 -3.4555 -3.1463 -3.1463 -3.1048 -3.1048 -3.0833 -3.0833 -0.5609 -0.5609 0.9738 0.9738 1.7066 1.7066 2.0127 2.0127 2.5109 2.5109 2.7396 2.7396 5.4724 5.4724 7.8494 7.8494 8.7085 8.7085 8.8799 8.8799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4664-0.5966 ( 3862 PWs) bands (ev): -8.8106 -8.8106 -8.6489 -8.6489 -3.4672 -3.4672 -3.4456 -3.4456 -3.1350 -3.1350 -3.1037 -3.1037 -3.0767 -3.0767 -0.7040 -0.7040 0.7194 0.7194 1.3392 1.3392 1.6805 1.6805 2.2580 2.2580 2.4451 2.4451 5.1772 5.1772 8.2507 8.2507 8.7227 8.7227 8.8713 8.8713 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4664-0.2983 ( 3862 PWs) bands (ev): -8.6342 -8.6342 -8.5150 -8.5150 -3.4613 -3.4613 -3.4275 -3.4275 -3.1298 -3.1298 -3.0854 -3.0854 -3.0691 -3.0691 -0.9613 -0.9613 0.0808 0.0808 1.1141 1.1141 1.4701 1.4701 1.9420 1.9420 2.4206 2.4206 4.6844 4.6844 7.8206 7.8206 8.5360 8.5360 9.2121 9.2121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2011-0.1364 ( 3848 PWs) bands (ev): -8.5123 -8.5123 -8.4576 -8.4576 -3.4473 -3.4473 -3.4271 -3.4271 -3.1154 -3.1154 -3.0813 -3.0813 -3.0703 -3.0703 -0.9614 -0.9614 0.0906 0.0906 0.6064 0.6064 0.9830 0.9830 1.8614 1.8614 2.1050 2.1050 4.8582 4.8582 8.1059 8.1059 8.5398 8.5398 9.5364 9.5364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2011 0.1619 ( 3838 PWs) bands (ev): -8.4979 -8.4979 -8.4718 -8.4718 -3.4466 -3.4466 -3.4279 -3.4279 -3.1148 -3.1148 -3.0815 -3.0815 -3.0711 -3.0711 -0.9935 -0.9935 0.0459 0.0459 0.6779 0.6779 1.0108 1.0108 1.9361 1.9361 2.0908 2.0908 4.7551 4.7551 7.7896 7.7896 8.7353 8.7353 9.5982 9.5982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2011 0.4602 ( 3858 PWs) bands (ev): -8.6087 -8.6087 -8.5417 -8.5417 -3.4612 -3.4612 -3.4291 -3.4291 -3.1305 -3.1305 -3.0867 -3.0867 -3.0695 -3.0695 -0.9642 -0.9642 0.1409 0.1409 1.1905 1.1905 1.4123 1.4123 1.9286 1.9286 2.3004 2.3004 4.6909 4.6909 7.9319 7.9319 8.5539 8.5539 9.1574 9.1574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2011 0.7585 ( 3861 PWs) bands (ev): -8.7451 -8.7451 -8.6216 -8.6216 -3.4671 -3.4671 -3.4391 -3.4391 -3.1366 -3.1366 -3.0944 -3.0944 -3.0759 -3.0759 -0.8028 -0.8028 0.4491 0.4491 1.3467 1.3467 1.7530 1.7530 1.9865 1.9865 2.6352 2.6352 4.8298 4.8298 7.9208 7.9208 8.8624 8.8624 9.0158 9.0158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2011-1.0313 ( 3862 PWs) bands (ev): -8.8106 -8.8106 -8.6489 -8.6489 -3.4672 -3.4672 -3.4456 -3.4456 -3.1350 -3.1350 -3.1037 -3.1037 -3.0767 -3.0767 -0.7040 -0.7040 0.7194 0.7194 1.3392 1.3392 1.6805 1.6805 2.2580 2.2580 2.4451 2.4451 5.1772 5.1772 8.2507 8.2507 8.7227 8.7227 8.8713 8.8713 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2011-0.7330 ( 3871 PWs) bands (ev): -8.7632 -8.7632 -8.6025 -8.6025 -3.4676 -3.4676 -3.4396 -3.4396 -3.1379 -3.1379 -3.0945 -3.0945 -3.0758 -3.0758 -0.7984 -0.7984 0.5727 0.5727 1.2375 1.2375 1.6474 1.6474 2.0762 2.0762 2.5228 2.5228 4.9004 4.9004 8.1112 8.1112 8.9703 8.9703 9.1105 9.1106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2011-0.4347 ( 3858 PWs) bands (ev): -8.6332 -8.6332 -8.5168 -8.5168 -3.4615 -3.4615 -3.4290 -3.4290 -3.1311 -3.1311 -3.0867 -3.0867 -3.0690 -3.0690 -0.9209 -0.9209 0.2079 0.2079 1.0729 1.0729 1.3432 1.3432 1.9162 1.9162 2.2368 2.2368 4.8526 4.8526 8.2287 8.2287 8.5466 8.5466 9.1593 9.1593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.9359-0.2728 ( 3835 PWs) bands (ev): -8.5137 -8.5137 -8.4922 -8.4922 -3.4592 -3.4592 -3.4206 -3.4206 -3.1318 -3.1318 -3.0774 -3.0774 -3.0615 -3.0615 -0.9709 -0.9709 -0.0151 -0.0151 0.9472 0.9472 1.0817 1.0817 1.7346 1.7346 2.1583 2.1583 4.8825 4.8825 8.3626 8.3626 8.5942 8.5942 9.1107 9.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.9359 0.0255 ( 3837 PWs) bands (ev): -8.5233 -8.5233 -8.4467 -8.4467 -3.4481 -3.4481 -3.4262 -3.4262 -3.1161 -3.1161 -3.0810 -3.0810 -3.0693 -3.0693 -0.9194 -0.9194 0.1370 0.1370 0.5995 0.5995 0.8765 0.8765 1.6899 1.6899 2.2153 2.2153 4.9753 4.9753 8.2338 8.2338 8.6896 8.6896 9.4706 9.4706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.9359 0.3238 ( 3848 PWs) bands (ev): -8.5444 -8.5444 -8.4591 -8.4591 -3.4590 -3.4590 -3.4185 -3.4185 -3.1304 -3.1304 -3.0755 -3.0755 -3.0615 -3.0615 -1.0880 -1.0880 -0.1455 -0.1455 0.9627 0.9627 1.3090 1.3090 1.8488 1.8488 2.4460 2.4460 4.5042 4.5042 7.8525 7.8525 8.4364 8.4364 9.0592 9.0592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.9359 0.6221 ( 3859 PWs) bands (ev): -8.5879 -8.5879 -8.4952 -8.4952 -3.4660 -3.4660 -3.4184 -3.4184 -3.1395 -3.1395 -3.0746 -3.0746 -3.0612 -3.0612 -1.1269 -1.1269 -0.1731 -0.1731 1.1877 1.1877 1.7263 1.7263 1.9241 1.9241 2.6716 2.6716 4.1941 4.1941 7.4824 7.4824 8.5515 8.5515 8.7688 8.7688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.9359-1.1677 ( 3862 PWs) bands (ev): -8.6342 -8.6342 -8.5150 -8.5150 -3.4613 -3.4613 -3.4275 -3.4275 -3.1298 -3.1298 -3.0854 -3.0854 -3.0691 -3.0691 -0.9613 -0.9613 0.0808 0.0808 1.1141 1.1141 1.4701 1.4701 1.9420 1.9420 2.4206 2.4206 4.6844 4.6844 7.8206 7.8206 8.5360 8.5360 9.2121 9.2121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.9359-0.8694 ( 3858 PWs) bands (ev): -8.6332 -8.6332 -8.5168 -8.5168 -3.4615 -3.4615 -3.4290 -3.4290 -3.1311 -3.1311 -3.0867 -3.0867 -3.0690 -3.0690 -0.9209 -0.9209 0.2079 0.2079 1.0729 1.0729 1.3432 1.3432 1.9162 1.9162 2.2368 2.2368 4.8526 4.8526 8.2287 8.2287 8.5466 8.5466 9.1593 9.1593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.9359-0.5711 ( 3850 PWs) bands (ev): -8.5735 -8.5735 -8.5119 -8.5119 -3.4665 -3.4665 -3.4211 -3.4211 -3.1412 -3.1412 -3.0770 -3.0770 -3.0616 -3.0616 -1.0136 -1.0136 -0.0204 -0.0204 1.1255 1.1255 1.4651 1.4651 1.7974 1.7974 2.3615 2.3615 4.5896 4.5896 7.8010 7.8010 8.8250 8.8250 9.1070 9.1070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.7449 ev ! total energy = -215.18325655 Ry Harris-Foulkes estimate = -215.18325655 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -124.01726853 Ry hartree contribution = 81.53227693 Ry xc contribution = -78.61559197 Ry ewald contribution = -94.08267298 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file ZnI2.save init_run : 6.19s CPU 6.36s WALL ( 1 calls) electrons : 172.04s CPU 177.12s WALL ( 1 calls) Called by init_run: wfcinit : 5.42s CPU 5.51s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 141.94s CPU 143.79s WALL ( 9 calls) sum_band : 29.36s CPU 29.56s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.10s CPU 0.09s WALL ( 9 calls) newd : 0.62s CPU 0.64s WALL ( 9 calls) mix_rho : 0.03s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.27s WALL ( 3268 calls) cegterg : 136.70s CPU 137.93s WALL ( 1548 calls) Called by sum_band: sum_band:bec : 4.74s CPU 4.70s WALL ( 1548 calls) addusdens : 0.49s CPU 0.48s WALL ( 9 calls) Called by *egterg: h_psi : 115.76s CPU 116.71s WALL ( 6150 calls) s_psi : 2.25s CPU 2.43s WALL ( 6150 calls) g_psi : 0.12s CPU 0.12s WALL ( 4430 calls) cdiaghg : 17.95s CPU 17.68s WALL ( 5806 calls) cegterg:over : 1.68s CPU 1.81s WALL ( 4430 calls) cegterg:upda : 1.57s CPU 1.58s WALL ( 4430 calls) cegterg:last : 0.62s CPU 0.64s WALL ( 1548 calls) cdiaghg:chol : 1.10s CPU 1.08s WALL ( 5806 calls) cdiaghg:inve : 0.30s CPU 0.31s WALL ( 5806 calls) cdiaghg:para : 1.24s CPU 1.19s WALL ( 11612 calls) Called by h_psi: h_psi:vloc : 109.62s CPU 110.44s WALL ( 6150 calls) h_psi:vnl : 5.97s CPU 6.14s WALL ( 6150 calls) add_vuspsi : 2.93s CPU 3.12s WALL ( 6150 calls) General routines calbec : 3.88s CPU 3.89s WALL ( 7698 calls) fft : 0.17s CPU 0.19s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 121.04s CPU 121.95s WALL ( 656956 calls) interpolate : 0.08s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 30.58s CPU 30.15s WALL ( 657301 calls) PWSCF : 3m 4.70s CPU 3m15.97s WALL This run was terminated on: 11:21:14 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=