Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:24:17 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Fe.rel-pbe-n-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 66 41 13 1464 726 133 Max 67 42 14 1467 739 135 Sum 2393 1505 485 52749 26375 4827 bravais-lattice index = 14 lattice parameter (alat) = 9.7427 a.u. unit-cell volume = 553.1278 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 9.742672 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.761945 celldm(5)= -0.276206 celldm(6)= 0.038151 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.038151 0.999272 0.000000 ) a(3) = ( -0.276206 -0.751955 0.598560 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.038179 0.413488 ) b(2) = ( 0.000000 1.000729 1.257189 ) b(3) = ( 0.000000 0.000000 1.670677 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 F 7.00 18.99840 F( 1.00) Fe 8.00 55.84500 Fe( 1.00) Al 3.00 26.98150 Al( 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= 141 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 2) = ( 0.0000000 0.0000000 0.2088346), wk = 0.0071429 k( 3) = ( 0.0000000 0.0000000 0.4176692), wk = 0.0071429 k( 4) = ( 0.0000000 0.0000000 0.6265038), wk = 0.0071429 k( 5) = ( 0.0000000 0.0000000 -0.8353384), wk = 0.0035714 k( 6) = ( 0.0000000 0.1429612 0.1795985), wk = 0.0071429 k( 7) = ( 0.0000000 0.1429612 0.3884331), wk = 0.0071429 k( 8) = ( 0.0000000 0.1429612 0.5972677), wk = 0.0071429 k( 9) = ( 0.0000000 0.1429612 0.8061023), wk = 0.0071429 k( 10) = ( 0.0000000 0.1429612 -0.6557399), wk = 0.0071429 k( 11) = ( 0.0000000 0.1429612 -0.4469053), wk = 0.0071429 k( 12) = ( 0.0000000 0.1429612 -0.2380707), wk = 0.0071429 k( 13) = ( 0.0000000 0.1429612 -0.0292361), wk = 0.0071429 k( 14) = ( 0.0000000 0.2859224 0.3591969), wk = 0.0071429 k( 15) = ( 0.0000000 0.2859224 0.5680315), wk = 0.0071429 k( 16) = ( 0.0000000 0.2859224 0.7768661), wk = 0.0071429 k( 17) = ( 0.0000000 0.2859224 0.9857007), wk = 0.0071429 k( 18) = ( 0.0000000 0.2859224 -0.4761415), wk = 0.0071429 k( 19) = ( 0.0000000 0.2859224 -0.2673069), wk = 0.0071429 k( 20) = ( 0.0000000 0.2859224 -0.0584723), wk = 0.0071429 k( 21) = ( 0.0000000 0.2859224 0.1503623), wk = 0.0071429 k( 22) = ( 0.0000000 0.4288837 0.5387954), wk = 0.0071429 k( 23) = ( 0.0000000 0.4288837 0.7476300), wk = 0.0071429 k( 24) = ( 0.0000000 0.4288837 0.9564646), wk = 0.0071429 k( 25) = ( 0.0000000 0.4288837 1.1652992), wk = 0.0071429 k( 26) = ( 0.0000000 0.4288837 -0.2965430), wk = 0.0071429 k( 27) = ( 0.0000000 0.4288837 -0.0877084), wk = 0.0071429 k( 28) = ( 0.0000000 0.4288837 0.1211262), wk = 0.0071429 k( 29) = ( 0.0000000 0.4288837 0.3299608), wk = 0.0071429 k( 30) = ( 0.2000000 -0.0076358 0.0826975), wk = 0.0071429 k( 31) = ( 0.2000000 -0.0076358 0.2915321), wk = 0.0071429 k( 32) = ( 0.2000000 -0.0076358 0.5003667), wk = 0.0071429 k( 33) = ( 0.2000000 -0.0076358 0.7092013), wk = 0.0071429 k( 34) = ( 0.2000000 -0.0076358 -0.7526409), wk = 0.0071429 k( 35) = ( 0.2000000 -0.0076358 -0.5438063), wk = 0.0071429 k( 36) = ( 0.2000000 -0.0076358 -0.3349717), wk = 0.0071429 k( 37) = ( 0.2000000 -0.0076358 -0.1261371), wk = 0.0071429 k( 38) = ( 0.2000000 0.1353255 0.2622960), wk = 0.0071429 k( 39) = ( 0.2000000 0.1353255 0.4711306), wk = 0.0071429 k( 40) = ( 0.2000000 0.1353255 0.6799652), wk = 0.0071429 k( 41) = ( 0.2000000 0.1353255 0.8887998), wk = 0.0071429 k( 42) = ( 0.2000000 0.1353255 -0.5730424), wk = 0.0071429 k( 43) = ( 0.2000000 0.1353255 -0.3642078), wk = 0.0071429 k( 44) = ( 0.2000000 0.1353255 -0.1553732), wk = 0.0071429 k( 45) = ( 0.2000000 0.1353255 0.0534614), wk = 0.0071429 k( 46) = ( 0.2000000 0.2782867 0.4418944), wk = 0.0071429 k( 47) = ( 0.2000000 0.2782867 0.6507290), wk = 0.0071429 k( 48) = ( 0.2000000 0.2782867 0.8595636), wk = 0.0071429 k( 49) = ( 0.2000000 0.2782867 1.0683982), wk = 0.0071429 k( 50) = ( 0.2000000 0.2782867 -0.3934440), wk = 0.0071429 k( 51) = ( 0.2000000 0.2782867 -0.1846094), wk = 0.0071429 k( 52) = ( 0.2000000 0.2782867 0.0242252), wk = 0.0071429 k( 53) = ( 0.2000000 0.2782867 0.2330598), wk = 0.0071429 k( 54) = ( 0.2000000 0.4212479 0.6214929), wk = 0.0071429 k( 55) = ( 0.2000000 0.4212479 0.8303275), wk = 0.0071429 k( 56) = ( 0.2000000 0.4212479 1.0391621), wk = 0.0071429 k( 57) = ( 0.2000000 0.4212479 1.2479967), wk = 0.0071429 k( 58) = ( 0.2000000 0.4212479 -0.2138455), wk = 0.0071429 k( 59) = ( 0.2000000 0.4212479 -0.0050109), wk = 0.0071429 k( 60) = ( 0.2000000 0.4212479 0.2038237), wk = 0.0071429 k( 61) = ( 0.2000000 0.4212479 0.4126583), wk = 0.0071429 k( 62) = ( 0.2000000 -0.4365194 -0.4560979), wk = 0.0071429 k( 63) = ( 0.2000000 -0.4365194 -0.2472633), wk = 0.0071429 k( 64) = ( 0.2000000 -0.4365194 -0.0384287), wk = 0.0071429 k( 65) = ( 0.2000000 -0.4365194 0.1704059), wk = 0.0071429 k( 66) = ( 0.2000000 -0.4365194 -1.2914363), wk = 0.0071429 k( 67) = ( 0.2000000 -0.4365194 -1.0826017), wk = 0.0071429 k( 68) = ( 0.2000000 -0.4365194 -0.8737671), wk = 0.0071429 k( 69) = ( 0.2000000 -0.4365194 -0.6649325), wk = 0.0071429 k( 70) = ( 0.2000000 -0.2935582 -0.2764994), wk = 0.0071429 k( 71) = ( 0.2000000 -0.2935582 -0.0676648), wk = 0.0071429 k( 72) = ( 0.2000000 -0.2935582 0.1411698), wk = 0.0071429 k( 73) = ( 0.2000000 -0.2935582 0.3500044), wk = 0.0071429 k( 74) = ( 0.2000000 -0.2935582 -1.1118378), wk = 0.0071429 k( 75) = ( 0.2000000 -0.2935582 -0.9030032), wk = 0.0071429 k( 76) = ( 0.2000000 -0.2935582 -0.6941686), wk = 0.0071429 k( 77) = ( 0.2000000 -0.2935582 -0.4853340), wk = 0.0071429 k( 78) = ( 0.2000000 -0.1505970 -0.0969009), wk = 0.0071429 k( 79) = ( 0.2000000 -0.1505970 0.1119337), wk = 0.0071429 k( 80) = ( 0.2000000 -0.1505970 0.3207683), wk = 0.0071429 k( 81) = ( 0.2000000 -0.1505970 0.5296029), wk = 0.0071429 k( 82) = ( 0.2000000 -0.1505970 -0.9322393), wk = 0.0071429 k( 83) = ( 0.2000000 -0.1505970 -0.7234047), wk = 0.0071429 k( 84) = ( 0.2000000 -0.1505970 -0.5145701), wk = 0.0071429 k( 85) = ( 0.2000000 -0.1505970 -0.3057355), wk = 0.0071429 k( 86) = ( 0.4000000 -0.0152715 0.1653950), wk = 0.0071429 k( 87) = ( 0.4000000 -0.0152715 0.3742296), wk = 0.0071429 k( 88) = ( 0.4000000 -0.0152715 0.5830642), wk = 0.0071429 k( 89) = ( 0.4000000 -0.0152715 0.7918988), wk = 0.0071429 k( 90) = ( 0.4000000 -0.0152715 -0.6699434), wk = 0.0071429 k( 91) = ( 0.4000000 -0.0152715 -0.4611088), wk = 0.0071429 k( 92) = ( 0.4000000 -0.0152715 -0.2522742), wk = 0.0071429 k( 93) = ( 0.4000000 -0.0152715 -0.0434396), wk = 0.0071429 k( 94) = ( 0.4000000 0.1276897 0.3449935), wk = 0.0071429 k( 95) = ( 0.4000000 0.1276897 0.5538281), wk = 0.0071429 k( 96) = ( 0.4000000 0.1276897 0.7626627), wk = 0.0071429 k( 97) = ( 0.4000000 0.1276897 0.9714973), wk = 0.0071429 k( 98) = ( 0.4000000 0.1276897 -0.4903449), wk = 0.0071429 k( 99) = ( 0.4000000 0.1276897 -0.2815103), wk = 0.0071429 k( 100) = ( 0.4000000 0.1276897 -0.0726757), wk = 0.0071429 k( 101) = ( 0.4000000 0.1276897 0.1361589), wk = 0.0071429 k( 102) = ( 0.4000000 0.2706509 0.5245920), wk = 0.0071429 k( 103) = ( 0.4000000 0.2706509 0.7334266), wk = 0.0071429 k( 104) = ( 0.4000000 0.2706509 0.9422612), wk = 0.0071429 k( 105) = ( 0.4000000 0.2706509 1.1510958), wk = 0.0071429 k( 106) = ( 0.4000000 0.2706509 -0.3107464), wk = 0.0071429 k( 107) = ( 0.4000000 0.2706509 -0.1019118), wk = 0.0071429 k( 108) = ( 0.4000000 0.2706509 0.1069228), wk = 0.0071429 k( 109) = ( 0.4000000 0.2706509 0.3157574), wk = 0.0071429 k( 110) = ( 0.4000000 0.4136121 0.7041904), wk = 0.0071429 k( 111) = ( 0.4000000 0.4136121 0.9130250), wk = 0.0071429 k( 112) = ( 0.4000000 0.4136121 1.1218596), wk = 0.0071429 k( 113) = ( 0.4000000 0.4136121 1.3306942), wk = 0.0071429 k( 114) = ( 0.4000000 0.4136121 -0.1311480), wk = 0.0071429 k( 115) = ( 0.4000000 0.4136121 0.0776866), wk = 0.0071429 k( 116) = ( 0.4000000 0.4136121 0.2865212), wk = 0.0071429 k( 117) = ( 0.4000000 0.4136121 0.4953558), wk = 0.0071429 k( 118) = ( 0.4000000 -0.4441552 -0.3734003), wk = 0.0071429 k( 119) = ( 0.4000000 -0.4441552 -0.1645657), wk = 0.0071429 k( 120) = ( 0.4000000 -0.4441552 0.0442689), wk = 0.0071429 k( 121) = ( 0.4000000 -0.4441552 0.2531035), wk = 0.0071429 k( 122) = ( 0.4000000 -0.4441552 -1.2087387), wk = 0.0071429 k( 123) = ( 0.4000000 -0.4441552 -0.9999041), wk = 0.0071429 k( 124) = ( 0.4000000 -0.4441552 -0.7910695), wk = 0.0071429 k( 125) = ( 0.4000000 -0.4441552 -0.5822349), wk = 0.0071429 k( 126) = ( 0.4000000 -0.3011940 -0.1938019), wk = 0.0071429 k( 127) = ( 0.4000000 -0.3011940 0.0150327), wk = 0.0071429 k( 128) = ( 0.4000000 -0.3011940 0.2238673), wk = 0.0071429 k( 129) = ( 0.4000000 -0.3011940 0.4327019), wk = 0.0071429 k( 130) = ( 0.4000000 -0.3011940 -1.0291403), wk = 0.0071429 k( 131) = ( 0.4000000 -0.3011940 -0.8203057), wk = 0.0071429 k( 132) = ( 0.4000000 -0.3011940 -0.6114711), wk = 0.0071429 k( 133) = ( 0.4000000 -0.3011940 -0.4026365), wk = 0.0071429 k( 134) = ( 0.4000000 -0.1582328 -0.0142034), wk = 0.0071429 k( 135) = ( 0.4000000 -0.1582328 0.1946312), wk = 0.0071429 k( 136) = ( 0.4000000 -0.1582328 0.4034658), wk = 0.0071429 k( 137) = ( 0.4000000 -0.1582328 0.6123004), wk = 0.0071429 k( 138) = ( 0.4000000 -0.1582328 -0.8495418), wk = 0.0071429 k( 139) = ( 0.4000000 -0.1582328 -0.6407072), wk = 0.0071429 k( 140) = ( 0.4000000 -0.1582328 -0.4318726), wk = 0.0071429 k( 141) = ( 0.4000000 -0.1582328 -0.2230380), wk = 0.0071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0071429 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0071429 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0071429 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0035714 k( 6) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0071429 k( 7) = ( 0.0000000 0.1428571 0.1250000), wk = 0.0071429 k( 8) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0071429 k( 9) = ( 0.0000000 0.1428571 0.3750000), wk = 0.0071429 k( 10) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0071429 k( 11) = ( 0.0000000 0.1428571 -0.3750000), wk = 0.0071429 k( 12) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0071429 k( 13) = ( 0.0000000 0.1428571 -0.1250000), wk = 0.0071429 k( 14) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0071429 k( 15) = ( 0.0000000 0.2857143 0.1250000), wk = 0.0071429 k( 16) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0071429 k( 17) = ( 0.0000000 0.2857143 0.3750000), wk = 0.0071429 k( 18) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0071429 k( 19) = ( 0.0000000 0.2857143 -0.3750000), wk = 0.0071429 k( 20) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0071429 k( 21) = ( 0.0000000 0.2857143 -0.1250000), wk = 0.0071429 k( 22) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0071429 k( 23) = ( 0.0000000 0.4285714 0.1250000), wk = 0.0071429 k( 24) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0071429 k( 25) = ( 0.0000000 0.4285714 0.3750000), wk = 0.0071429 k( 26) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0071429 k( 27) = ( 0.0000000 0.4285714 -0.3750000), wk = 0.0071429 k( 28) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0071429 k( 29) = ( 0.0000000 0.4285714 -0.1250000), wk = 0.0071429 k( 30) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0071429 k( 31) = ( 0.2000000 0.0000000 0.1250000), wk = 0.0071429 k( 32) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0071429 k( 33) = ( 0.2000000 0.0000000 0.3750000), wk = 0.0071429 k( 34) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0071429 k( 35) = ( 0.2000000 0.0000000 -0.3750000), wk = 0.0071429 k( 36) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0071429 k( 37) = ( 0.2000000 0.0000000 -0.1250000), wk = 0.0071429 k( 38) = ( 0.2000000 0.1428571 -0.0000000), wk = 0.0071429 k( 39) = ( 0.2000000 0.1428571 0.1250000), wk = 0.0071429 k( 40) = ( 0.2000000 0.1428571 0.2500000), wk = 0.0071429 k( 41) = ( 0.2000000 0.1428571 0.3750000), wk = 0.0071429 k( 42) = ( 0.2000000 0.1428571 -0.5000000), wk = 0.0071429 k( 43) = ( 0.2000000 0.1428571 -0.3750000), wk = 0.0071429 k( 44) = ( 0.2000000 0.1428571 -0.2500000), wk = 0.0071429 k( 45) = ( 0.2000000 0.1428571 -0.1250000), wk = 0.0071429 k( 46) = ( 0.2000000 0.2857143 -0.0000000), wk = 0.0071429 k( 47) = ( 0.2000000 0.2857143 0.1250000), wk = 0.0071429 k( 48) = ( 0.2000000 0.2857143 0.2500000), wk = 0.0071429 k( 49) = ( 0.2000000 0.2857143 0.3750000), wk = 0.0071429 k( 50) = ( 0.2000000 0.2857143 -0.5000000), wk = 0.0071429 k( 51) = ( 0.2000000 0.2857143 -0.3750000), wk = 0.0071429 k( 52) = ( 0.2000000 0.2857143 -0.2500000), wk = 0.0071429 k( 53) = ( 0.2000000 0.2857143 -0.1250000), wk = 0.0071429 k( 54) = ( 0.2000000 0.4285714 0.0000000), wk = 0.0071429 k( 55) = ( 0.2000000 0.4285714 0.1250000), wk = 0.0071429 k( 56) = ( 0.2000000 0.4285714 0.2500000), wk = 0.0071429 k( 57) = ( 0.2000000 0.4285714 0.3750000), wk = 0.0071429 k( 58) = ( 0.2000000 0.4285714 -0.5000000), wk = 0.0071429 k( 59) = ( 0.2000000 0.4285714 -0.3750000), wk = 0.0071429 k( 60) = ( 0.2000000 0.4285714 -0.2500000), wk = 0.0071429 k( 61) = ( 0.2000000 0.4285714 -0.1250000), wk = 0.0071429 k( 62) = ( 0.2000000 -0.4285714 -0.0000000), wk = 0.0071429 k( 63) = ( 0.2000000 -0.4285714 0.1250000), wk = 0.0071429 k( 64) = ( 0.2000000 -0.4285714 0.2500000), wk = 0.0071429 k( 65) = ( 0.2000000 -0.4285714 0.3750000), wk = 0.0071429 k( 66) = ( 0.2000000 -0.4285714 -0.5000000), wk = 0.0071429 k( 67) = ( 0.2000000 -0.4285714 -0.3750000), wk = 0.0071429 k( 68) = ( 0.2000000 -0.4285714 -0.2500000), wk = 0.0071429 k( 69) = ( 0.2000000 -0.4285714 -0.1250000), wk = 0.0071429 k( 70) = ( 0.2000000 -0.2857143 -0.0000000), wk = 0.0071429 k( 71) = ( 0.2000000 -0.2857143 0.1250000), wk = 0.0071429 k( 72) = ( 0.2000000 -0.2857143 0.2500000), wk = 0.0071429 k( 73) = ( 0.2000000 -0.2857143 0.3750000), wk = 0.0071429 k( 74) = ( 0.2000000 -0.2857143 -0.5000000), wk = 0.0071429 k( 75) = ( 0.2000000 -0.2857143 -0.3750000), wk = 0.0071429 k( 76) = ( 0.2000000 -0.2857143 -0.2500000), wk = 0.0071429 k( 77) = ( 0.2000000 -0.2857143 -0.1250000), wk = 0.0071429 k( 78) = ( 0.2000000 -0.1428571 -0.0000000), wk = 0.0071429 k( 79) = ( 0.2000000 -0.1428571 0.1250000), wk = 0.0071429 k( 80) = ( 0.2000000 -0.1428571 0.2500000), wk = 0.0071429 k( 81) = ( 0.2000000 -0.1428571 0.3750000), wk = 0.0071429 k( 82) = ( 0.2000000 -0.1428571 -0.5000000), wk = 0.0071429 k( 83) = ( 0.2000000 -0.1428571 -0.3750000), wk = 0.0071429 k( 84) = ( 0.2000000 -0.1428571 -0.2500000), wk = 0.0071429 k( 85) = ( 0.2000000 -0.1428571 -0.1250000), wk = 0.0071429 k( 86) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0071429 k( 87) = ( 0.4000000 0.0000000 0.1250000), wk = 0.0071429 k( 88) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0071429 k( 89) = ( 0.4000000 0.0000000 0.3750000), wk = 0.0071429 k( 90) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0071429 k( 91) = ( 0.4000000 0.0000000 -0.3750000), wk = 0.0071429 k( 92) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0071429 k( 93) = ( 0.4000000 0.0000000 -0.1250000), wk = 0.0071429 k( 94) = ( 0.4000000 0.1428571 -0.0000000), wk = 0.0071429 k( 95) = ( 0.4000000 0.1428571 0.1250000), wk = 0.0071429 k( 96) = ( 0.4000000 0.1428571 0.2500000), wk = 0.0071429 k( 97) = ( 0.4000000 0.1428571 0.3750000), wk = 0.0071429 k( 98) = ( 0.4000000 0.1428571 -0.5000000), wk = 0.0071429 k( 99) = ( 0.4000000 0.1428571 -0.3750000), wk = 0.0071429 k( 100) = ( 0.4000000 0.1428571 -0.2500000), wk = 0.0071429 k( 101) = ( 0.4000000 0.1428571 -0.1250000), wk = 0.0071429 k( 102) = ( 0.4000000 0.2857143 -0.0000000), wk = 0.0071429 k( 103) = ( 0.4000000 0.2857143 0.1250000), wk = 0.0071429 k( 104) = ( 0.4000000 0.2857143 0.2500000), wk = 0.0071429 k( 105) = ( 0.4000000 0.2857143 0.3750000), wk = 0.0071429 k( 106) = ( 0.4000000 0.2857143 -0.5000000), wk = 0.0071429 k( 107) = ( 0.4000000 0.2857143 -0.3750000), wk = 0.0071429 k( 108) = ( 0.4000000 0.2857143 -0.2500000), wk = 0.0071429 k( 109) = ( 0.4000000 0.2857143 -0.1250000), wk = 0.0071429 k( 110) = ( 0.4000000 0.4285714 -0.0000000), wk = 0.0071429 k( 111) = ( 0.4000000 0.4285714 0.1250000), wk = 0.0071429 k( 112) = ( 0.4000000 0.4285714 0.2500000), wk = 0.0071429 k( 113) = ( 0.4000000 0.4285714 0.3750000), wk = 0.0071429 k( 114) = ( 0.4000000 0.4285714 -0.5000000), wk = 0.0071429 k( 115) = ( 0.4000000 0.4285714 -0.3750000), wk = 0.0071429 k( 116) = ( 0.4000000 0.4285714 -0.2500000), wk = 0.0071429 k( 117) = ( 0.4000000 0.4285714 -0.1250000), wk = 0.0071429 k( 118) = ( 0.4000000 -0.4285714 -0.0000000), wk = 0.0071429 k( 119) = ( 0.4000000 -0.4285714 0.1250000), wk = 0.0071429 k( 120) = ( 0.4000000 -0.4285714 0.2500000), wk = 0.0071429 k( 121) = ( 0.4000000 -0.4285714 0.3750000), wk = 0.0071429 k( 122) = ( 0.4000000 -0.4285714 -0.5000000), wk = 0.0071429 k( 123) = ( 0.4000000 -0.4285714 -0.3750000), wk = 0.0071429 k( 124) = ( 0.4000000 -0.4285714 -0.2500000), wk = 0.0071429 k( 125) = ( 0.4000000 -0.4285714 -0.1250000), wk = 0.0071429 k( 126) = ( 0.4000000 -0.2857143 -0.0000000), wk = 0.0071429 k( 127) = ( 0.4000000 -0.2857143 0.1250000), wk = 0.0071429 k( 128) = ( 0.4000000 -0.2857143 0.2500000), wk = 0.0071429 k( 129) = ( 0.4000000 -0.2857143 0.3750000), wk = 0.0071429 k( 130) = ( 0.4000000 -0.2857143 -0.5000000), wk = 0.0071429 k( 131) = ( 0.4000000 -0.2857143 -0.3750000), wk = 0.0071429 k( 132) = ( 0.4000000 -0.2857143 -0.2500000), wk = 0.0071429 k( 133) = ( 0.4000000 -0.2857143 -0.1250000), wk = 0.0071429 k( 134) = ( 0.4000000 -0.1428571 -0.0000000), wk = 0.0071429 k( 135) = ( 0.4000000 -0.1428571 0.1250000), wk = 0.0071429 k( 136) = ( 0.4000000 -0.1428571 0.2500000), wk = 0.0071429 k( 137) = ( 0.4000000 -0.1428571 0.3750000), wk = 0.0071429 k( 138) = ( 0.4000000 -0.1428571 -0.5000000), wk = 0.0071429 k( 139) = ( 0.4000000 -0.1428571 -0.3750000), wk = 0.0071429 k( 140) = ( 0.4000000 -0.1428571 -0.2500000), wk = 0.0071429 k( 141) = ( 0.4000000 -0.1428571 -0.1250000), wk = 0.0071429 Dense grid: 52749 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 26375 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 196, 56) NL pseudopotentials 0.21 Mb ( 98, 138) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1465) G-vector shells 0.01 Mb ( 1362) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 196, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.24 Mb ( 138, 2, 56) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 45.99720, renormalised to 46.00000 Starting wfc are 66 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 56.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 24.2 secs total energy = -309.97198150 Ry Harris-Foulkes estimate = -310.50108398 Ry estimated scf accuracy < 0.83261391 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 2.9 total cpu time spent up to now is 45.0 secs total energy = -309.65177407 Ry Harris-Foulkes estimate = -310.64502208 Ry estimated scf accuracy < 2.53083821 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 2.0 total cpu time spent up to now is 63.1 secs total energy = -310.28084489 Ry Harris-Foulkes estimate = -310.41987887 Ry estimated scf accuracy < 0.43423230 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 77.9 secs total energy = -310.31029192 Ry Harris-Foulkes estimate = -310.32594929 Ry estimated scf accuracy < 0.05684751 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 2.3 total cpu time spent up to now is 93.6 secs total energy = -310.31398580 Ry Harris-Foulkes estimate = -310.31610402 Ry estimated scf accuracy < 0.00559781 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 3.4 total cpu time spent up to now is 110.5 secs total energy = -310.31482753 Ry Harris-Foulkes estimate = -310.31519994 Ry estimated scf accuracy < 0.00132103 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-06, avg # of iterations = 1.9 total cpu time spent up to now is 124.9 secs total energy = -310.31500429 Ry Harris-Foulkes estimate = -310.31508353 Ry estimated scf accuracy < 0.00026596 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-07, avg # of iterations = 2.1 total cpu time spent up to now is 140.2 secs total energy = -310.31504241 Ry Harris-Foulkes estimate = -310.31505698 Ry estimated scf accuracy < 0.00004192 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-08, avg # of iterations = 2.0 total cpu time spent up to now is 155.9 secs total energy = -310.31504804 Ry Harris-Foulkes estimate = -310.31505386 Ry estimated scf accuracy < 0.00002996 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-08, avg # of iterations = 1.0 total cpu time spent up to now is 169.3 secs total energy = -310.31505049 Ry Harris-Foulkes estimate = -310.31505130 Ry estimated scf accuracy < 0.00000239 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-09, avg # of iterations = 2.0 total cpu time spent up to now is 185.8 secs total energy = -310.31505095 Ry Harris-Foulkes estimate = -310.31505105 Ry estimated scf accuracy < 0.00000034 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-10, avg # of iterations = 2.0 total cpu time spent up to now is 201.7 secs total energy = -310.31505100 Ry Harris-Foulkes estimate = -310.31505101 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-11, avg # of iterations = 2.1 total cpu time spent up to now is 217.0 secs total energy = -310.31505100 Ry Harris-Foulkes estimate = -310.31505101 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-11, avg # of iterations = 1.0 total cpu time spent up to now is 230.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3285 PWs) bands (ev): -20.5693 -20.5693 -19.4645 -19.4645 -19.4321 -19.4321 -18.8541 -18.8541 -18.7694 -18.7694 -3.7304 -3.7304 -3.5299 -3.5299 -2.5854 -2.5854 -2.1201 -2.1201 -1.6580 -1.6580 -1.5367 -1.5367 -1.3238 -1.3238 -0.7685 -0.7685 -0.3162 -0.3162 -0.2518 -0.2518 0.0749 0.0749 0.3079 0.3079 0.7173 0.7173 0.7566 0.7566 1.1144 1.1144 4.3834 4.3834 4.7168 4.7168 4.8600 4.8600 5.3947 5.3947 5.8048 5.8048 8.2671 8.2671 13.0886 13.0886 14.8151 14.8151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2088 ( 3299 PWs) bands (ev): -20.5100 -20.5100 -19.5314 -19.5314 -19.3943 -19.3943 -18.8536 -18.8536 -18.7790 -18.7790 -4.1908 -4.1908 -2.9952 -2.9952 -2.5113 -2.5113 -2.2620 -2.2620 -1.5811 -1.5811 -1.4740 -1.4740 -1.2980 -1.2980 -0.9154 -0.9154 -0.6800 -0.6800 -0.2264 -0.2264 0.2194 0.2194 0.4240 0.4240 0.5839 0.5839 0.7168 0.7168 1.0659 1.0659 4.4134 4.4134 4.7278 4.7278 4.8527 4.8527 5.3299 5.3299 5.8454 5.8454 8.6557 8.6557 13.1718 13.1718 14.6926 14.6926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4177 ( 3299 PWs) bands (ev): -20.3502 -20.3502 -19.5994 -19.5994 -19.4115 -19.4115 -18.8521 -18.8521 -18.8047 -18.8047 -4.5505 -4.5505 -2.6137 -2.6137 -2.3179 -2.3179 -2.3065 -2.3065 -1.7165 -1.7165 -1.4621 -1.4621 -1.3750 -1.3750 -1.0007 -1.0007 -0.9599 -0.9599 -0.1337 -0.1337 0.0614 0.0614 0.3688 0.3688 0.6614 0.6614 0.7222 0.7222 0.9488 0.9488 4.4504 4.4504 4.7493 4.7493 4.8405 4.8405 5.1468 5.1468 5.9018 5.9018 9.6968 9.6968 13.3542 13.3542 14.4284 14.4284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6265 ( 3285 PWs) bands (ev): -20.1481 -20.1481 -19.6327 -19.6327 -19.5029 -19.5029 -18.8507 -18.8507 -18.8342 -18.8342 -4.7358 -4.7358 -2.6121 -2.6121 -2.4106 -2.4106 -2.0443 -2.0443 -1.7727 -1.7727 -1.6921 -1.6921 -1.3774 -1.3774 -0.9493 -0.9493 -0.8857 -0.8857 -0.1021 -0.1021 -0.0273 -0.0273 0.2459 0.2459 0.5880 0.5880 0.5963 0.5963 1.0210 1.0210 4.4557 4.4557 4.7554 4.7554 4.8423 4.8423 4.9868 4.9868 5.9633 5.9633 11.0571 11.0571 13.5199 13.5199 14.2577 14.2577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0180 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8353 ( 3278 PWs) bands (ev): -20.0340 -20.0340 -19.6272 -19.6272 -19.5897 -19.5897 -18.8500 -18.8500 -18.8476 -18.8476 -4.7924 -4.7924 -2.6398 -2.6398 -2.5427 -2.5427 -1.8648 -1.8648 -1.8433 -1.8433 -1.6829 -1.6829 -1.3351 -1.3351 -0.9484 -0.9484 -0.8796 -0.8796 -0.0310 -0.0310 0.0637 0.0637 0.1121 0.1121 0.3877 0.3877 0.5566 0.5566 1.0770 1.0770 4.4543 4.4543 4.7523 4.7523 4.8468 4.8468 4.9447 4.9447 5.9981 5.9981 12.1241 12.1241 13.1782 13.1782 13.8846 13.8847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.2877 0.2877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1430 0.1796 ( 3292 PWs) bands (ev): -20.4976 -20.4976 -19.4944 -19.4944 -19.4320 -19.4320 -18.8662 -18.8662 -18.7719 -18.7719 -4.2677 -4.2677 -2.9039 -2.9039 -2.5462 -2.5462 -2.1819 -2.1819 -1.6108 -1.6108 -1.4265 -1.4265 -1.3345 -1.3345 -0.9389 -0.9389 -0.7466 -0.7466 -0.1985 -0.1985 0.1129 0.1129 0.4876 0.4876 0.5999 0.5999 0.6939 0.6939 1.0673 1.0673 4.4116 4.4116 4.7328 4.7328 4.8505 4.8505 5.3139 5.3139 5.8520 5.8520 8.7467 8.7467 13.3293 13.3293 14.5620 14.5620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1430 0.3884 ( 3296 PWs) bands (ev): -20.3382 -20.3382 -19.5806 -19.5806 -19.4276 -19.4276 -18.8666 -18.8666 -18.7940 -18.7940 -4.6556 -4.6556 -2.4742 -2.4742 -2.3799 -2.3799 -2.1813 -2.1813 -1.6489 -1.6489 -1.4527 -1.4527 -1.3510 -1.3510 -1.1703 -1.1703 -1.1061 -1.1061 -0.1303 -0.1303 -0.0428 -0.0428 0.4219 0.4219 0.6465 0.6465 0.7997 0.7997 0.9849 0.9849 4.4369 4.4369 4.7525 4.7525 4.8311 4.8311 5.1401 5.1401 5.9285 5.9285 9.6841 9.6841 13.6990 13.6990 14.8339 14.8340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1430 0.5973 ( 3289 PWs) bands (ev): -20.1329 -20.1329 -19.6662 -19.6662 -19.4722 -19.4722 -18.8750 -18.8750 -18.8143 -18.8143 -4.8160 -4.8160 -2.5074 -2.5074 -2.3069 -2.3069 -2.1108 -2.1108 -1.6914 -1.6914 -1.6079 -1.6079 -1.4842 -1.4842 -1.1201 -1.1201 -0.9475 -0.9475 -0.2483 -0.2483 0.0055 0.0055 0.3011 0.3011 0.5654 0.5654 0.7453 0.7453 1.0344 1.0344 4.4389 4.4389 4.7554 4.7554 4.8313 4.8313 4.9809 4.9809 5.9807 5.9807 10.9932 10.9932 13.7901 13.7901 14.4447 14.4447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0273 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1430 0.8061 ( 3293 PWs) bands (ev): -20.0361 -20.0361 -19.6634 -19.6634 -19.5444 -19.5444 -18.8845 -18.8845 -18.8211 -18.8211 -4.7884 -4.7884 -2.6448 -2.6448 -2.4818 -2.4818 -2.0410 -2.0410 -1.7924 -1.7924 -1.5570 -1.5570 -1.3538 -1.3538 -0.9868 -0.9868 -0.8814 -0.8814 -0.0760 -0.0760 -0.0059 -0.0059 0.1360 0.1360 0.4946 0.4946 0.5512 0.5512 1.0741 1.0741 4.4476 4.4476 4.7537 4.7537 4.8392 4.8392 4.9452 4.9452 5.9939 5.9939 12.1461 12.1461 13.2818 13.2819 13.6796 13.6797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.2789 0.2789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1430-0.6557 ( 3292 PWs) bands (ev): -20.1619 -20.1619 -19.6088 -19.6088 -19.5122 -19.5122 -18.8825 -18.8825 -18.8142 -18.8142 -4.6229 -4.6229 -2.7032 -2.7032 -2.5288 -2.5288 -2.1016 -2.1016 -1.7916 -1.7916 -1.5985 -1.5985 -1.2904 -1.2904 -0.8591 -0.8591 -0.7963 -0.7963 -0.1202 -0.1202 -0.0144 -0.0144 0.2253 0.2253 0.4947 0.4947 0.5768 0.5768 1.0052 1.0052 4.4633 4.4633 4.7556 4.7556 4.8433 4.8433 4.9995 4.9995 5.9381 5.9381 11.3129 11.3129 12.9923 12.9923 14.0626 14.0626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1430-0.4469 ( 3295 PWs) bands (ev): -20.3486 -20.3486 -19.6270 -19.6270 -19.3874 -19.3874 -18.8772 -18.8772 -18.7932 -18.7932 -4.3660 -4.3660 -2.8204 -2.8204 -2.5138 -2.5138 -2.2023 -2.2023 -1.7540 -1.7540 -1.4428 -1.4428 -1.2386 -1.2386 -0.8565 -0.8565 -0.7756 -0.7756 -0.2111 -0.2111 -0.0224 -0.0224 0.4234 0.4234 0.5402 0.5402 0.6978 0.6978 0.8962 0.8962 4.4649 4.4649 4.7443 4.7443 4.8527 4.8527 5.1570 5.1570 5.8632 5.8632 9.9985 9.9985 12.6711 12.6711 14.1611 14.1611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1430-0.2381 ( 3303 PWs) bands (ev): -20.4977 -20.4977 -19.5939 -19.5939 -19.3440 -19.3440 -18.8736 -18.8736 -18.7712 -18.7712 -4.0151 -4.0151 -3.1022 -3.1022 -2.5579 -2.5579 -2.4066 -2.4066 -1.4741 -1.4741 -1.3697 -1.3697 -1.1719 -1.1719 -0.9286 -0.9286 -0.5456 -0.5456 -0.2902 -0.2902 0.1033 0.1033 0.3625 0.3625 0.5567 0.5567 0.6825 0.6825 0.9988 0.9988 4.4303 4.4303 4.7251 4.7251 4.8660 4.8660 5.3464 5.3464 5.8205 5.8205 8.9409 8.9409 12.6296 12.6296 14.2640 14.2641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9924 0.9924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1430-0.0292 ( 3302 PWs) bands (ev): -20.5550 -20.5550 -19.5254 -19.5254 -19.3800 -19.3800 -18.8695 -18.8695 -18.7628 -18.7628 -3.7040 -3.7040 -3.4944 -3.4944 -2.6146 -2.6146 -2.2436 -2.2436 -1.5347 -1.5347 -1.4405 -1.4405 -1.2982 -1.2982 -0.7922 -0.7922 -0.3185 -0.3185 -0.2750 -0.2750 0.1203 0.1203 0.2207 0.2207 0.6601 0.6601 0.7146 0.7146 1.0760 1.0760 4.3950 4.3950 4.7196 4.7196 4.8668 4.8668 5.3973 5.3973 5.7981 5.7981 8.4731 8.4731 12.8734 12.8734 14.3943 14.3943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9920 0.9920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2859 0.3592 ( 3297 PWs) bands (ev): -20.3077 -20.3077 -19.5810 -19.5810 -19.4316 -19.4316 -18.8967 -18.8967 -18.7848 -18.7848 -4.6623 -4.6623 -2.6196 -2.6196 -2.2693 -2.2693 -2.1942 -2.1942 -1.4604 -1.4604 -1.4386 -1.4386 -1.3208 -1.3208 -1.1993 -1.1993 -1.1324 -1.1324 -0.3798 -0.3798 -0.0310 -0.0310 0.4974 0.4974 0.5481 0.5481 0.8426 0.8426 0.9808 0.9808 4.4314 4.4314 4.7508 4.7508 4.8283 4.8283 5.1244 5.1244 5.9345 5.9345 9.9712 9.9712 13.8931 13.8931 14.2314 14.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2859 0.5680 ( 3294 PWs) bands (ev): -20.1113 -20.1113 -19.6942 -19.6942 -19.4431 -19.4431 -18.9045 -18.9045 -18.8030 -18.8030 -4.8381 -4.8381 -2.5499 -2.5499 -2.2724 -2.2724 -2.0340 -2.0340 -1.6680 -1.6680 -1.5261 -1.5261 -1.4562 -1.4562 -1.2605 -1.2605 -0.9388 -0.9388 -0.5181 -0.5181 0.0868 0.0868 0.4037 0.4037 0.4561 0.4561 0.8861 0.8861 1.0080 1.0080 4.4209 4.4209 4.7507 4.7507 4.8167 4.8167 4.9778 4.9778 5.9877 5.9877 11.1579 11.1579 13.7814 13.7814 14.2598 14.2598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0342 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2859 0.7769 ( 3297 PWs) bands (ev): -20.0441 -20.0441 -19.6978 -19.6978 -19.4872 -19.4872 -18.9159 -18.9159 -18.8066 -18.8066 -4.7827 -4.7827 -2.6688 -2.6688 -2.3416 -2.3416 -2.1734 -2.1734 -1.7079 -1.7079 -1.5666 -1.5666 -1.2822 -1.2822 -1.0792 -1.0792 -0.9054 -0.9054 -0.3205 -0.3205 0.0730 0.0730 0.2063 0.2063 0.4197 0.4197 0.7618 0.7618 1.0406 1.0406 4.4311 4.4311 4.7528 4.7528 4.8219 4.8219 4.9515 4.9515 5.9872 5.9872 12.1987 12.1987 13.0880 13.0880 13.6337 13.6337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.1964 0.1964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2859 0.9857 ( 3308 PWs) bands (ev): -20.1833 -20.1833 -19.6060 -19.6060 -19.4866 -19.4866 -18.9172 -18.9172 -18.7969 -18.7969 -4.5386 -4.5386 -2.6865 -2.6865 -2.6753 -2.6753 -2.1026 -2.1026 -1.8013 -1.8013 -1.4604 -1.4604 -1.2460 -1.2460 -0.8465 -0.8465 -0.7889 -0.7889 -0.1179 -0.1179 -0.0593 -0.0593 0.1365 0.1365 0.4128 0.4128 0.7152 0.7152 0.9754 0.9754 4.4586 4.4586 4.7552 4.7552 4.8374 4.8374 5.0246 5.0246 5.9176 5.9176 11.5751 11.5751 12.4155 12.4155 14.0562 14.0562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2859-0.4761 ( 3306 PWs) bands (ev): -20.3492 -20.3492 -19.6446 -19.6446 -19.3659 -19.3659 -18.9114 -18.9114 -18.7777 -18.7777 -4.1803 -4.1803 -2.9554 -2.9554 -2.6718 -2.6718 -2.1297 -2.1297 -1.7876 -1.7876 -1.3400 -1.3400 -1.1122 -1.1122 -0.7617 -0.7617 -0.6653 -0.6653 -0.2827 -0.2827 -0.1312 -0.1312 0.3511 0.3511 0.4488 0.4488 0.7366 0.7366 0.8502 0.8502 4.4711 4.4711 4.7408 4.7408 4.8628 4.8628 5.1810 5.1810 5.8295 5.8295 10.5087 10.5087 11.7989 11.7989 14.2669 14.2669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2859-0.2673 ( 3306 PWs) bands (ev): -20.4741 -20.4741 -19.6495 -19.6495 -19.3055 -19.3055 -18.9058 -18.9058 -18.7592 -18.7592 -3.8073 -3.8073 -3.1715 -3.1715 -2.6823 -2.6823 -2.4719 -2.4719 -1.3656 -1.3656 -1.2346 -1.2346 -1.0038 -1.0038 -0.8913 -0.8913 -0.4871 -0.4871 -0.3505 -0.3505 -0.1554 -0.1554 0.3295 0.3295 0.5409 0.5409 0.6194 0.6194 0.8920 0.8920 4.4496 4.4496 4.7267 4.7267 4.8821 4.8821 5.3676 5.3676 5.7916 5.7916 9.5290 9.5290 11.7535 11.7535 14.2526 14.2526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9757 0.9757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2859-0.0585 ( 3304 PWs) bands (ev): -20.5188 -20.5188 -19.5996 -19.5996 -19.3282 -19.3282 -18.8999 -18.8999 -18.7534 -18.7534 -3.6711 -3.6711 -3.3683 -3.3683 -2.6845 -2.6845 -2.4122 -2.4122 -1.4096 -1.4096 -1.2450 -1.2450 -1.1201 -1.1201 -0.8571 -0.8571 -0.3816 -0.3816 -0.2939 -0.2939 -0.0525 -0.0525 0.2342 0.2342 0.5740 0.5740 0.6290 0.6290 0.9712 0.9712 4.4219 4.4219 4.7255 4.7255 4.8808 4.8808 5.4014 5.4014 5.7831 5.7831 9.0331 9.0331 12.1756 12.1756 14.2444 14.2444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9779 0.9779 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2859 0.1504 ( 3301 PWs) bands (ev): -20.4608 -20.4608 -19.5387 -19.5387 -19.4025 -19.4025 -18.8960 -18.8960 -18.7637 -18.7637 -4.2415 -4.2415 -2.8781 -2.8781 -2.6029 -2.6029 -2.2458 -2.2458 -1.5327 -1.5327 -1.2956 -1.2956 -1.2356 -1.2356 -0.9806 -0.9806 -0.7355 -0.7355 -0.2044 -0.2044 -0.1280 -0.1280 0.5038 0.5038 0.5789 0.5789 0.6543 0.6543 1.0026 1.0026 4.4256 4.4256 4.7368 4.7368 4.8581 4.8581 5.2900 5.2900 5.8396 5.8396 9.1912 9.1912 12.9723 12.9723 14.2688 14.2688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4289 0.5388 ( 3292 PWs) bands (ev): -20.0851 -20.0851 -19.7115 -19.7115 -19.4313 -19.4313 -18.9253 -18.9253 -18.8015 -18.8015 -4.8173 -4.8173 -2.6561 -2.6561 -2.2926 -2.2926 -1.9149 -1.9149 -1.6577 -1.6577 -1.6090 -1.6090 -1.4148 -1.4148 -1.1743 -1.1743 -0.8243 -0.8243 -0.7511 -0.7511 0.1385 0.1385 0.3096 0.3096 0.4993 0.4993 0.9400 0.9400 0.9686 0.9686 4.4108 4.4108 4.7434 4.7434 4.8087 4.8087 4.9733 4.9733 5.9876 5.9876 11.5310 11.5310 13.2861 13.2861 14.4690 14.4690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0469 0.0469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4289 0.7476 ( 3291 PWs) bands (ev): -20.0607 -20.0607 -19.7138 -19.7138 -19.4459 -19.4459 -18.9307 -18.9307 -18.8023 -18.8023 -4.7907 -4.7907 -2.6958 -2.6958 -2.3047 -2.3047 -2.0404 -2.0404 -1.7025 -1.7025 -1.5496 -1.5496 -1.3420 -1.3420 -1.1078 -1.1078 -0.9032 -0.9032 -0.5783 -0.5783 0.1597 0.1597 0.2100 0.2100 0.4681 0.4681 0.9060 0.9060 0.9790 0.9790 4.4151 4.4151 4.7455 4.7455 4.8099 4.8099 4.9636 4.9636 5.9855 5.9855 12.0022 12.0022 12.9249 12.9249 14.0740 14.0740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0915 0.0915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4289 0.9565 ( 3299 PWs) bands (ev): -20.2185 -20.2185 -19.6039 -19.6039 -19.4540 -19.4540 -18.9328 -18.9328 -18.7877 -18.7877 -4.5355 -4.5355 -2.7641 -2.7641 -2.5616 -2.5616 -2.0781 -2.0781 -1.7709 -1.7709 -1.3109 -1.3109 -1.2404 -1.2404 -0.9554 -0.9554 -0.8457 -0.8457 -0.3767 -0.3767 -0.0190 -0.0190 0.2246 0.2246 0.4371 0.4371 0.8460 0.8460 0.9260 0.9260 4.4461 4.4461 4.7517 4.7517 4.8326 4.8326 5.0601 5.0601 5.9139 5.9139 11.1650 11.1650 12.6374 12.6374 14.1324 14.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4289 1.1653 ( 3313 PWs) bands (ev): -20.3692 -20.3692 -19.6353 -19.6353 -19.3578 -19.3578 -18.9295 -18.9295 -18.7672 -18.7672 -4.1047 -4.1047 -2.9735 -2.9735 -2.7341 -2.7341 -2.1535 -2.1535 -1.7235 -1.7235 -1.2445 -1.2445 -0.9741 -0.9741 -0.8179 -0.8179 -0.7165 -0.7165 -0.3222 -0.3222 -0.1724 -0.1724 0.2883 0.2883 0.4638 0.4638 0.7459 0.7459 0.8494 0.8494 4.4643 4.4643 4.7396 4.7396 4.8680 4.8680 5.2171 5.2171 5.8148 5.8148 10.6445 10.6445 11.4586 11.4586 14.4328 14.4328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9912 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4289-0.2965 ( 3312 PWs) bands (ev): -20.4625 -20.4625 -19.6759 -19.6759 -19.2872 -19.2872 -18.9267 -18.9267 -18.7513 -18.7513 -3.6828 -3.6828 -3.1729 -3.1729 -2.7533 -2.7533 -2.5261 -2.5261 -1.2543 -1.2543 -1.1444 -1.1444 -0.9223 -0.9223 -0.7924 -0.7924 -0.6358 -0.6358 -0.3736 -0.3736 -0.2754 -0.2754 0.3665 0.3665 0.5004 0.5004 0.5713 0.5713 0.8129 0.8129 4.4572 4.4572 4.7298 4.7298 4.8921 4.8921 5.3879 5.3879 5.7733 5.7733 10.2674 10.2674 10.8463 10.8463 14.3622 14.3622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9505 0.9505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4289-0.0877 ( 3306 PWs) bands (ev): -20.4800 -20.4800 -19.6570 -19.6570 -19.2951 -19.2951 -18.9239 -18.9239 -18.7493 -18.7493 -3.6592 -3.6592 -3.2180 -3.2180 -2.7464 -2.7464 -2.5194 -2.5194 -1.2848 -1.2848 -1.1384 -1.1384 -0.9358 -0.9358 -0.8092 -0.8092 -0.6051 -0.6051 -0.3389 -0.3389 -0.2504 -0.2504 0.3524 0.3524 0.5082 0.5082 0.5647 0.5647 0.8498 0.8498 4.4470 4.4470 4.7299 4.7299 4.8914 4.8914 5.3999 5.3999 5.7715 5.7715 9.8182 9.8182 11.2757 11.2757 14.3334 14.3334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9529 0.9529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4289 0.1211 ( 3301 PWs) bands (ev): -20.4115 -20.4115 -19.5958 -19.5958 -19.3705 -19.3705 -18.9222 -18.9222 -18.7623 -18.7623 -4.1573 -4.1573 -2.9193 -2.9193 -2.6868 -2.6868 -2.2349 -2.2349 -1.5938 -1.5938 -1.2346 -1.2346 -0.9560 -0.9560 -0.9389 -0.9389 -0.7657 -0.7657 -0.3570 -0.3570 -0.1708 -0.1708 0.3852 0.3852 0.5239 0.5239 0.7068 0.7068 0.9085 0.9085 4.4467 4.4467 4.7389 4.7389 4.8661 4.8661 5.2562 5.2562 5.8215 5.8215 9.8843 9.8843 12.1858 12.1858 14.3769 14.3769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9924 0.9924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4289 0.3300 ( 3299 PWs) bands (ev): -20.2638 -20.2638 -19.5933 -19.5933 -19.4356 -19.4356 -18.9233 -18.9233 -18.7838 -18.7838 -4.6000 -4.6000 -2.7371 -2.7371 -2.3974 -2.3974 -2.1197 -2.1197 -1.6219 -1.6219 -1.2865 -1.2865 -1.2364 -1.2364 -1.1399 -1.1399 -0.9385 -0.9385 -0.5512 -0.5512 -0.0147 -0.0147 0.3860 0.3860 0.5085 0.5085 0.8684 0.8684 0.9390 0.9390 4.4350 4.4350 4.7491 4.7491 4.8299 4.8299 5.0963 5.0963 5.9246 5.9246 10.5032 10.5032 13.3047 13.3047 14.1893 14.1893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0076 0.0827 ( 3306 PWs) bands (ev): -20.5401 -20.5401 -19.5699 -19.5699 -19.3461 -19.3461 -18.8823 -18.8823 -18.7588 -18.7588 -3.5791 -3.5791 -3.5481 -3.5481 -2.6361 -2.6361 -2.3562 -2.3562 -1.4688 -1.4688 -1.2934 -1.2934 -1.2613 -1.2613 -0.8182 -0.8182 -0.3338 -0.3338 -0.2795 -0.2795 0.1166 0.1166 0.1444 0.1444 0.6094 0.6094 0.6822 0.6822 1.0295 1.0295 4.4086 4.4086 4.7211 4.7211 4.8739 4.8739 5.4045 5.4045 5.7920 5.7920 8.7023 8.7023 12.5479 12.5479 14.2665 14.2665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9865 0.9865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0076 0.2915 ( 3296 PWs) bands (ev): -20.4660 -20.4660 -19.6262 -19.6262 -19.3298 -19.3298 -18.8876 -18.8876 -18.7695 -18.7695 -4.0078 -4.0078 -3.0609 -3.0609 -2.6108 -2.6108 -2.4069 -2.4069 -1.4602 -1.4602 -1.3309 -1.3309 -1.1040 -1.1040 -0.9195 -0.9195 -0.5563 -0.5563 -0.3118 -0.3118 -0.0230 -0.0230 0.3976 0.3976 0.5303 0.5303 0.6603 0.6603 0.9350 0.9350 4.4471 4.4471 4.7281 4.7281 4.8705 4.8705 5.3239 5.3239 5.8141 5.8141 9.3194 9.3194 12.2767 12.2767 14.2123 14.2123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9895 0.9895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0076 0.5004 ( 3301 PWs) bands (ev): -20.3129 -20.3129 -19.6333 -19.6333 -19.3984 -19.3984 -18.8927 -18.8927 -18.7911 -18.7911 -4.3492 -4.3492 -2.8561 -2.8561 -2.5752 -2.5752 -2.1083 -2.1083 -1.8453 -1.8453 -1.4343 -1.4343 -1.2045 -1.2045 -0.7966 -0.7966 -0.7284 -0.7284 -0.2319 -0.2319 -0.0655 -0.0655 0.3861 0.3861 0.4726 0.4726 0.7071 0.7071 0.8895 0.8895 4.4702 4.4702 4.7462 4.7462 4.8534 4.8534 5.1254 5.1254 5.8614 5.8614 10.4307 10.4307 12.3740 12.3740 14.1708 14.1708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0076 0.7092 ( 3302 PWs) bands (ev): -20.1350 -20.1350 -19.6016 -19.6016 -19.5306 -19.5306 -18.8987 -18.8987 -18.8088 -18.8088 -4.6323 -4.6323 -2.6785 -2.6785 -2.5913 -2.5913 -2.1185 -2.1185 -1.7657 -1.7657 -1.5593 -1.5593 -1.2782 -1.2782 -0.8711 -0.8711 -0.8031 -0.8031 -0.0660 -0.0660 -0.0244 -0.0244 0.1256 0.1256 0.4529 0.4529 0.6075 0.6075 1.0182 1.0182 4.4590 4.4590 4.7563 4.7563 4.8392 4.8392 4.9892 4.9892 5.9453 5.9453 11.6848 11.6848 12.8570 12.8570 13.8942 13.8943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0151 0.0151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0076-0.7526 ( 3298 PWs) bands (ev): -20.0341 -20.0341 -19.6960 -19.6960 -19.5077 -19.5077 -18.8969 -18.8969 -18.8137 -18.8137 -4.8091 -4.8091 -2.6323 -2.6323 -2.3782 -2.3782 -2.1204 -2.1204 -1.7568 -1.7568 -1.5377 -1.5377 -1.3624 -1.3624 -1.0625 -1.0625 -0.8975 -0.8975 -0.2266 -0.2266 0.0261 0.0261 0.2139 0.2139 0.4623 0.4623 0.6692 0.6692 1.0674 1.0674 4.4380 4.4380 4.7533 4.7533 4.8311 4.8311 4.9442 4.9442 5.9950 5.9950 12.0237 12.0237 13.4186 13.4186 13.6959 13.6959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.2945 0.2945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0076-0.5438 ( 3294 PWs) bands (ev): -20.1643 -20.1643 -19.6607 -19.6607 -19.4500 -19.4500 -18.8848 -18.8848 -18.8053 -18.8053 -4.8176 -4.8176 -2.4772 -2.4772 -2.2961 -2.2961 -2.0815 -2.0815 -1.6608 -1.6608 -1.5465 -1.5465 -1.4945 -1.4945 -1.2163 -1.2163 -0.9899 -0.9899 -0.3490 -0.3490 0.0361 0.0361 0.3631 0.3631 0.5474 0.5474 0.8364 0.8364 1.0115 1.0115 4.4318 4.4318 4.7551 4.7551 4.8243 4.8243 5.0022 5.0022 5.9771 5.9771 10.7643 10.7643 13.8852 13.8852 14.4746 14.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0076-0.3350 ( 3293 PWs) bands (ev): -20.3658 -20.3658 -19.5581 -19.5581 -19.4300 -19.4300 -18.8774 -18.8774 -18.7845 -18.7845 -4.6082 -4.6082 -2.5738 -2.5738 -2.3366 -2.3366 -2.2256 -2.2256 -1.5633 -1.5633 -1.4186 -1.4186 -1.2735 -1.2735 -1.2007 -1.2007 -1.1151 -1.1151 -0.1704 -0.1704 -0.0764 -0.0764 0.4849 0.4849 0.6274 0.6274 0.7758 0.7758 1.0036 1.0036 4.4320 4.4320 4.7495 4.7495 4.8329 4.8329 5.1731 5.1731 5.9189 5.9189 9.5469 9.5469 13.7366 13.7366 14.5556 14.5556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0076-0.1261 ( 3293 PWs) bands (ev): -20.5057 -20.5057 -19.5087 -19.5087 -19.4139 -19.4139 -18.8778 -18.8778 -18.7648 -18.7648 -4.1619 -4.1619 -2.9959 -2.9959 -2.5970 -2.5970 -2.2072 -2.2072 -1.5630 -1.5630 -1.3913 -1.3913 -1.3067 -1.3067 -0.9087 -0.9087 -0.6488 -0.6488 -0.2153 -0.2153 0.0577 0.0577 0.4390 0.4390 0.6138 0.6138 0.6722 0.6722 1.0531 1.0531 4.4108 4.4108 4.7311 4.7311 4.8578 4.8578 5.3314 5.3314 5.8315 5.8315 8.7849 8.7849 13.1321 13.1321 14.3537 14.3537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1353 0.2623 ( 3291 PWs) bands (ev): -20.4616 -20.4616 -19.5732 -19.5732 -19.3710 -19.3710 -18.9082 -18.9082 -18.7589 -18.7589 -4.1024 -4.1024 -2.9702 -2.9702 -2.6688 -2.6688 -2.2847 -2.2847 -1.5226 -1.5226 -1.2567 -1.2567 -1.0953 -1.0953 -0.9522 -0.9522 -0.6417 -0.6417 -0.2584 -0.2584 -0.1742 -0.1742 0.4370 0.4370 0.5599 0.5599 0.6456 0.6456 0.9595 0.9595 4.4326 4.4326 4.7353 4.7353 4.8680 4.8680 5.3072 5.3072 5.8145 5.8145 9.3728 9.3728 12.4798 12.4798 14.2946 14.2946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9912 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1353 0.4711 ( 3295 PWs) bands (ev): -20.2995 -20.2995 -19.6143 -19.6143 -19.4177 -19.4177 -18.9125 -18.9125 -18.7733 -18.7733 -4.4265 -4.4265 -2.7630 -2.7630 -2.6652 -2.6652 -2.0686 -2.0686 -1.7868 -1.7868 -1.3893 -1.3893 -1.1537 -1.1537 -0.8885 -0.8885 -0.8381 -0.8381 -0.3566 -0.3566 -0.0774 -0.0774 0.3960 0.3960 0.4658 0.4658 0.8150 0.8150 0.9404 0.9404 4.4593 4.4593 4.7483 4.7483 4.8412 4.8412 5.1155 5.1155 5.8950 5.8950 10.3858 10.3858 12.4960 12.4960 14.7564 14.7564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1353 0.6800 ( 3298 PWs) bands (ev): -20.1147 -20.1147 -19.6104 -19.6104 -19.5393 -19.5393 -18.9180 -18.9180 -18.7843 -18.7843 -4.6270 -4.6270 -2.7566 -2.7566 -2.6245 -2.6245 -2.1810 -2.1810 -1.6631 -1.6631 -1.4758 -1.4758 -1.3221 -1.3221 -0.8953 -0.8953 -0.8275 -0.8275 -0.1705 -0.1705 -0.0399 -0.0399 0.2054 0.2054 0.3403 0.3403 0.8052 0.8052 1.0315 1.0315 4.4586 4.4586 4.7548 4.7548 4.8252 4.8252 4.9774 4.9774 5.9670 5.9670 11.6117 11.6117 12.8729 12.8729 14.1862 14.1862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0352 0.0352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1353 0.8888 ( 3306 PWs) bands (ev): -20.0369 -20.0369 -19.6423 -19.6423 -19.5630 -19.5630 -18.9193 -18.9193 -18.7883 -18.7883 -4.7079 -4.7079 -2.7900 -2.7900 -2.5289 -2.5289 -2.2086 -2.2086 -1.6868 -1.6868 -1.4553 -1.4553 -1.3023 -1.3023 -0.9451 -0.9451 -0.8786 -0.8786 -0.1090 -0.1090 -0.0221 -0.0221 0.1269 0.1269 0.3209 0.3209 0.7969 0.7969 1.0605 1.0605 4.4521 4.4521 4.7534 4.7534 4.8224 4.8224 4.9459 4.9459 5.9949 5.9949 12.1642 12.1642 13.3123 13.3124 13.6252 13.6254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.2686 0.2686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1353-0.5730 ( 3298 PWs) bands (ev): -20.1738 -20.1738 -19.6289 -19.6289 -19.4758 -19.4758 -18.9137 -18.9137 -18.7844 -18.7844 -4.6477 -4.6477 -2.6935 -2.6935 -2.5344 -2.5344 -2.1311 -2.1311 -1.6899 -1.6899 -1.4466 -1.4466 -1.3248 -1.3248 -0.9639 -0.9639 -0.8990 -0.8990 -0.3781 -0.3781 -0.0098 -0.0098 0.3728 0.3728 0.4022 0.4022 0.8445 0.8445 1.0024 1.0024 4.4487 4.4487 4.7528 4.7528 4.8242 4.8242 5.0131 5.0131 5.9564 5.9564 11.0138 11.0138 13.0763 13.0763 14.3916 14.3917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1353-0.3642 ( 3299 PWs) bands (ev): -20.3672 -20.3672 -19.5723 -19.5723 -19.4124 -19.4124 -18.9086 -18.9086 -18.7714 -18.7714 -4.4279 -4.4279 -2.7578 -2.7578 -2.5381 -2.5381 -2.1863 -2.1863 -1.6092 -1.6092 -1.3118 -1.3118 -1.1195 -1.1195 -1.0537 -1.0537 -0.9139 -0.9139 -0.3641 -0.3641 -0.1037 -0.1037 0.4738 0.4738 0.5327 0.5327 0.7706 0.7706 0.9595 0.9595 4.4415 4.4415 4.7447 4.7447 4.8455 4.8455 5.1886 5.1886 5.8817 5.8817 9.8279 9.8279 12.9414 12.9414 14.4536 14.4536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1353-0.1554 ( 3305 PWs) bands (ev): -20.5045 -20.5045 -19.4947 -19.4947 -19.4225 -19.4225 -18.9055 -18.9055 -18.7564 -18.7564 -4.0180 -4.0180 -3.0615 -3.0615 -2.7163 -2.7163 -2.1986 -2.1986 -1.4829 -1.4829 -1.2997 -1.2997 -1.2588 -1.2588 -0.8724 -0.8724 -0.5349 -0.5349 -0.2170 -0.2170 -0.1186 -0.1186 0.4228 0.4228 0.5620 0.5620 0.6152 0.6152 0.9972 0.9972 4.4086 4.4086 4.7329 4.7329 4.8730 4.8730 5.3480 5.3480 5.7819 5.7819 9.0462 9.0462 12.9549 12.9549 13.8121 13.8121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9873 0.9873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1353 0.0535 ( 3309 PWs) bands (ev): -20.5388 -20.5388 -19.5002 -19.5002 -19.4054 -19.4054 -18.9052 -18.9052 -18.7511 -18.7511 -3.6210 -3.6210 -3.4552 -3.4552 -2.7660 -2.7660 -2.1822 -2.1822 -1.4811 -1.4811 -1.3117 -1.3117 -1.2757 -1.2757 -0.7817 -0.7817 -0.3250 -0.3250 -0.2413 -0.2413 -0.0110 -0.0110 0.2455 0.2455 0.5679 0.5679 0.6093 0.6093 1.0014 1.0014 4.3955 4.3955 4.7290 4.7290 4.8828 4.8828 5.3941 5.3941 5.7427 5.7427 8.8847 8.8847 12.7377 12.7377 13.7823 13.7823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9744 0.9744 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2783 0.4419 ( 3303 PWs) bands (ev): -20.2789 -20.2789 -19.5894 -19.5894 -19.4328 -19.4328 -18.9296 -18.9296 -18.7806 -18.7806 -4.4952 -4.4952 -2.7800 -2.7800 -2.5283 -2.5283 -2.1042 -2.1042 -1.7025 -1.7025 -1.2678 -1.2678 -1.1645 -1.1645 -1.0114 -1.0114 -0.8850 -0.8850 -0.4790 -0.4790 -0.0476 -0.0476 0.3259 0.3259 0.4815 0.4815 0.8559 0.8559 0.9101 0.9101 4.4438 4.4438 4.7483 4.7483 4.8381 4.8381 5.1117 5.1117 5.8988 5.8988 10.6095 10.6095 12.7899 12.7899 14.2736 14.2736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2783 0.6507 ( 3306 PWs) bands (ev): -20.0955 -20.0955 -19.6453 -19.6453 -19.5076 -19.5076 -18.9295 -18.9295 -18.7837 -18.7837 -4.6647 -4.6647 -2.7978 -2.7978 -2.5034 -2.5034 -2.1982 -2.1982 -1.6342 -1.6342 -1.4629 -1.4629 -1.3083 -1.3083 -0.9475 -0.9475 -0.9019 -0.9019 -0.2868 -0.2868 0.0169 0.0169 0.2168 0.2168 0.3331 0.3331 0.9330 0.9330 0.9704 0.9704 4.4456 4.4456 4.7529 4.7529 4.8155 4.8155 4.9732 4.9732 5.9757 5.9757 11.7359 11.7359 13.0393 13.0393 13.7909 13.7909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0472 0.0472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2783 0.8596 ( 3306 PWs) bands (ev): -20.0443 -20.0443 -19.6233 -19.6233 -19.5741 -19.5741 -18.9300 -18.9300 -18.7801 -18.7801 -4.6642 -4.6642 -2.8502 -2.8502 -2.5574 -2.5574 -2.2369 -2.2369 -1.5837 -1.5837 -1.5359 -1.5359 -1.2644 -1.2644 -0.9583 -0.9583 -0.8284 -0.8284 -0.0740 -0.0740 -0.0118 -0.0118 0.1312 0.1312 0.1969 0.1969 0.9363 0.9363 0.9892 0.9892 4.4540 4.4540 4.7554 4.7554 4.8152 4.8152 4.9490 4.9490 5.9912 5.9912 12.2015 12.2015 13.1995 13.1995 13.5447 13.5448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.2269 0.2269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2783 1.0684 ( 3295 PWs) bands (ev): -20.1853 -20.1853 -19.6125 -19.6125 -19.4862 -19.4862 -18.9290 -18.9290 -18.7745 -18.7745 -4.5003 -4.5003 -2.8017 -2.8017 -2.7096 -2.7096 -2.1211 -2.1211 -1.7242 -1.7242 -1.3640 -1.3640 -1.3116 -1.3116 -0.8693 -0.8693 -0.7841 -0.7841 -0.2191 -0.2191 -0.0480 -0.0480 0.2065 0.2065 0.3368 0.3368 0.9134 0.9134 0.9419 0.9419 4.4624 4.4624 4.7537 4.7537 4.8270 4.8270 5.0225 5.0225 5.9335 5.9335 11.3575 11.3575 12.3304 12.3304 14.4878 14.4878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2783-0.3934 ( 3303 PWs) bands (ev): -20.3610 -20.3610 -19.6111 -19.6111 -19.3807 -19.3807 -18.9283 -18.9283 -18.7668 -18.7668 -4.2216 -4.2216 -2.8958 -2.8958 -2.7017 -2.7017 -2.1418 -2.1418 -1.7096 -1.7096 -1.2601 -1.2601 -0.9666 -0.9666 -0.8569 -0.8569 -0.8361 -0.8361 -0.3730 -0.3730 -0.1384 -0.1384 0.3216 0.3216 0.4848 0.4848 0.7730 0.7730 0.8879 0.8879 4.4567 4.4567 4.7421 4.7421 4.8596 4.8596 5.1984 5.1984 5.8388 5.8388 10.3426 10.3426 11.9964 11.9964 14.4878 14.4878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2783-0.1846 ( 3306 PWs) bands (ev): -20.4861 -20.4861 -19.5624 -19.5624 -19.3642 -19.3642 -18.9266 -18.9266 -18.7588 -18.7588 -3.8411 -3.8411 -3.0893 -3.0893 -2.8099 -2.8099 -2.2699 -2.2699 -1.4597 -1.4597 -1.2041 -1.2041 -0.9957 -0.9957 -0.8639 -0.8639 -0.5574 -0.5574 -0.2379 -0.2379 -0.2241 -0.2241 0.3875 0.3875 0.5002 0.5002 0.5470 0.5470 0.8732 0.8732 4.4221 4.4221 4.7318 4.7318 4.8911 4.8911 5.3624 5.3624 5.7280 5.7280 9.6008 9.6008 12.1434 12.1434 13.8264 13.8264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9540 0.9540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2783 0.0242 ( 3299 PWs) bands (ev): -20.5169 -20.5169 -19.4878 -19.4878 -19.4195 -19.4195 -18.9255 -18.9255 -18.7585 -18.7585 -3.6559 -3.6559 -3.2811 -3.2811 -2.8509 -2.8509 -2.1747 -2.1747 -1.4444 -1.4444 -1.3036 -1.3036 -1.0971 -1.0971 -0.7806 -0.7806 -0.4384 -0.4384 -0.2177 -0.2177 -0.1108 -0.1108 0.3776 0.3776 0.4559 0.4559 0.5025 0.5025 0.8868 0.8868 4.4007 4.4007 4.7299 4.7299 4.8989 4.8989 5.3885 5.3885 5.6778 5.6778 9.3849 9.3849 12.6327 12.6327 13.3050 13.3050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9210 0.9210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2783 0.2331 ( 3310 PWs) bands (ev): -20.4406 -20.4406 -19.5150 -19.5150 -19.4195 -19.4195 -18.9280 -18.9280 -18.7691 -18.7691 -4.1499 -4.1499 -2.8808 -2.8808 -2.6811 -2.6811 -2.2459 -2.2459 -1.4571 -1.4571 -1.2392 -1.2392 -1.0431 -1.0431 -0.9522 -0.9522 -0.7298 -0.7298 -0.3383 -0.3383 -0.1764 -0.1764 0.4105 0.4105 0.5007 0.5007 0.6569 0.6569 0.8878 0.8878 4.4253 4.4253 4.7368 4.7368 4.8759 4.8759 5.2933 5.2933 5.7749 5.7749 9.7401 9.7401 12.8207 12.8207 13.5955 13.5955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9844 0.9844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4212 0.6215 ( 3295 PWs) bands (ev): -20.0762 -20.0762 -19.6846 -19.6846 -19.4671 -19.4671 -18.9286 -18.9286 -18.8017 -18.8017 -4.7494 -4.7494 -2.7064 -2.7064 -2.3528 -2.3528 -2.1301 -2.1301 -1.7037 -1.7037 -1.5329 -1.5329 -1.2604 -1.2604 -1.0815 -1.0815 -0.9097 -0.9097 -0.4228 -0.4228 0.1120 0.1120 0.1839 0.1839 0.4317 0.4317 0.8425 0.8425 0.9986 0.9986 4.4262 4.4262 4.7512 4.7512 4.8158 4.8158 4.9694 4.9694 5.9765 5.9765 12.0297 12.0297 12.9965 12.9965 13.7242 13.7242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0617 0.0617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4212 0.8303 ( 3299 PWs) bands (ev): -20.0598 -20.0598 -19.6704 -19.6704 -19.5126 -19.5126 -18.9212 -18.9212 -18.7888 -18.7888 -4.7259 -4.7259 -2.7604 -2.7604 -2.4403 -2.4403 -2.2203 -2.2203 -1.6523 -1.6523 -1.4765 -1.4765 -1.3268 -1.3268 -0.9643 -0.9643 -0.9368 -0.9368 -0.2918 -0.2918 0.0188 0.0188 0.2534 0.2534 0.3446 0.3446 0.8522 0.8522 1.0358 1.0358 4.4430 4.4430 4.7515 4.7515 4.8179 4.8179 4.9553 4.9553 5.9903 5.9903 11.8367 11.8367 13.3283 13.3283 13.7392 13.7392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.1560 0.1560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4212 1.0392 ( 3303 PWs) bands (ev): -20.2113 -20.2113 -19.6174 -19.6174 -19.4687 -19.4687 -18.9207 -18.9207 -18.7768 -18.7768 -4.4793 -4.4793 -2.7635 -2.7635 -2.7301 -2.7301 -2.0935 -2.0935 -1.7689 -1.7689 -1.4253 -1.4253 -1.2484 -1.2484 -0.8474 -0.8474 -0.7779 -0.7779 -0.2416 -0.2416 -0.0589 -0.0589 0.2602 0.2602 0.3743 0.3743 0.8338 0.8338 0.9706 0.9706 4.4654 4.4654 4.7528 4.7528 4.8329 4.8329 5.0382 5.0382 5.9215 5.9215 11.1280 11.1280 12.3410 12.3410 14.6188 14.6189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4212 1.2480 ( 3308 PWs) bands (ev): -20.3659 -20.3659 -19.6447 -19.6447 -19.3534 -19.3534 -18.9252 -18.9252 -18.7700 -18.7700 -4.0928 -4.0928 -2.9917 -2.9917 -2.7245 -2.7245 -2.1513 -2.1513 -1.7402 -1.7402 -1.2656 -1.2656 -1.0240 -1.0240 -0.7822 -0.7822 -0.6664 -0.6664 -0.3041 -0.3041 -0.1755 -0.1755 0.2980 0.2980 0.4544 0.4544 0.7398 0.7398 0.8374 0.8374 4.4683 4.4683 4.7390 4.7390 4.8687 4.8687 5.2130 5.2130 5.8127 5.8127 10.7336 10.7336 11.3619 11.3619 14.3655 14.3655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4212-0.2138 ( 3308 PWs) bands (ev): -20.4672 -20.4672 -19.6295 -19.6295 -19.3137 -19.3137 -18.9298 -18.9298 -18.7682 -18.7682 -3.7134 -3.7134 -3.0859 -3.0859 -2.8517 -2.8517 -2.3524 -2.3524 -1.4050 -1.4050 -1.1029 -1.1029 -0.9325 -0.9325 -0.8432 -0.8432 -0.5863 -0.5863 -0.3071 -0.3071 -0.2146 -0.2146 0.3581 0.3581 0.4534 0.4534 0.5540 0.5540 0.7444 0.7444 4.4418 4.4418 4.7252 4.7252 4.9024 4.9024 5.3804 5.3804 5.7004 5.7004 10.3018 10.3018 11.2295 11.2295 13.8326 13.8326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9002 0.9002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4212-0.0050 ( 3304 PWs) bands (ev): -20.4853 -20.4853 -19.5641 -19.5641 -19.3564 -19.3564 -18.9325 -18.9325 -18.7756 -18.7756 -3.6880 -3.6880 -3.1173 -3.1173 -2.8534 -2.8534 -2.2494 -2.2494 -1.4647 -1.4647 -1.2293 -1.2293 -0.8597 -0.8597 -0.8052 -0.8052 -0.6079 -0.6079 -0.2403 -0.2403 -0.1429 -0.1429 0.3559 0.3559 0.4049 0.4049 0.5278 0.5278 0.7296 0.7296 4.4204 4.4204 4.7230 4.7230 4.9102 4.9102 5.3857 5.3857 5.6393 5.6393 10.0759 10.0759 11.8346 11.8346 13.4633 13.4633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8353 0.8353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4212 0.2038 ( 3311 PWs) bands (ev): -20.4076 -20.4076 -19.5052 -19.5052 -19.4298 -19.4298 -18.9371 -18.9371 -18.7927 -18.7927 -4.1749 -4.1749 -2.7907 -2.7907 -2.6372 -2.6372 -2.2699 -2.2699 -1.5152 -1.5152 -1.2360 -1.2360 -0.9746 -0.9746 -0.8772 -0.8772 -0.7989 -0.7989 -0.3225 -0.3225 -0.1588 -0.1588 0.2954 0.2954 0.4679 0.4679 0.6801 0.6801 0.7526 0.7526 4.4287 4.4287 4.7348 4.7348 4.8847 4.8847 5.2732 5.2732 5.7316 5.7316 10.3348 10.3348 12.7858 12.7858 13.2488 13.2488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9708 0.9708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4212 0.4127 ( 3309 PWs) bands (ev): -20.2507 -20.2507 -19.5784 -19.5784 -19.4360 -19.4360 -18.9380 -18.9380 -18.8046 -18.8046 -4.5585 -4.5585 -2.7187 -2.7187 -2.3794 -2.3794 -2.1689 -2.1689 -1.6301 -1.6301 -1.3311 -1.3311 -1.1745 -1.1745 -1.1285 -1.1285 -0.7573 -0.7573 -0.5369 -0.5369 -0.0042 -0.0042 0.2405 0.2405 0.4859 0.4859 0.7962 0.7962 0.8642 0.8642 4.4308 4.4308 4.7509 4.7509 4.8410 4.8410 5.1022 5.1022 5.8846 5.8846 11.0684 11.0684 13.1317 13.1317 13.7324 13.7324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4365-0.4561 ( 3290 PWs) bands (ev): -20.0861 -20.0861 -19.6997 -19.6997 -19.4628 -19.4628 -18.8959 -18.8959 -18.8080 -18.8080 -4.8416 -4.8416 -2.5446 -2.5446 -2.2425 -2.2425 -2.1476 -2.1476 -1.6868 -1.6868 -1.5338 -1.5338 -1.4711 -1.4711 -1.1916 -1.1916 -0.9311 -0.9311 -0.3970 -0.3970 0.0591 0.0591 0.3401 0.3401 0.4809 0.4809 0.8075 0.8075 1.0398 1.0398 4.4277 4.4277 4.7526 4.7526 4.8232 4.8232 4.9623 4.9623 5.9914 5.9914 11.3277 11.3277 13.7896 13.7896 14.1258 14.1258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0996 0.0996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4365-0.2473 ( 3291 PWs) bands (ev): -20.2548 -20.2548 -19.6176 -19.6176 -19.4447 -19.4447 -18.8918 -18.8918 -18.7888 -18.7888 -4.5739 -4.5739 -2.6429 -2.6429 -2.5683 -2.5683 -2.0934 -2.0934 -1.7777 -1.7777 -1.4934 -1.4934 -1.2857 -1.2857 -0.9374 -0.9374 -0.8683 -0.8683 -0.2786 -0.2786 -0.0443 -0.0443 0.4002 0.4002 0.5108 0.5108 0.7661 0.7661 0.9727 0.9727 4.4574 4.4574 4.7526 4.7526 4.8360 4.8360 5.0656 5.0656 5.9236 5.9236 10.4657 10.4657 12.9710 12.9710 14.6270 14.6270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4365-0.0384 ( 3302 PWs) bands (ev): -20.3946 -20.3946 -19.6495 -19.6495 -19.3412 -19.3412 -18.8995 -18.8995 -18.7787 -18.7787 -4.1003 -4.1003 -2.9925 -2.9925 -2.6449 -2.6449 -2.2612 -2.2612 -1.6379 -1.6379 -1.3393 -1.3393 -1.1161 -1.1161 -0.7980 -0.7980 -0.6104 -0.6104 -0.2995 -0.2995 -0.1111 -0.1111 0.4179 0.4179 0.4685 0.4685 0.6885 0.6885 0.8436 0.8436 4.4677 4.4677 4.7349 4.7349 4.8693 4.8693 5.2384 5.2384 5.8126 5.8126 10.0583 10.0583 11.9541 11.9541 14.0992 14.0992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9903 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4365 0.1704 ( 3318 PWs) bands (ev): -20.4665 -20.4665 -19.6686 -19.6686 -19.2854 -19.2854 -18.9104 -18.9104 -18.7799 -18.7799 -3.6547 -3.6547 -3.1081 -3.1081 -2.8828 -2.8828 -2.4025 -2.4025 -1.2607 -1.2607 -1.1309 -1.1309 -1.0013 -1.0013 -0.9282 -0.9282 -0.5155 -0.5155 -0.2266 -0.2266 -0.2126 -0.2126 0.2677 0.2677 0.4485 0.4485 0.6164 0.6164 0.7318 0.7318 4.4548 4.4548 4.7161 4.7161 4.9027 4.9027 5.4001 5.4001 5.7104 5.7104 10.1920 10.1920 11.2503 11.2503 13.5730 13.5730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8984 0.8984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4365-1.2914 ( 3309 PWs) bands (ev): -20.4596 -20.4596 -19.6286 -19.6286 -19.3116 -19.3116 -18.9183 -18.9183 -18.7947 -18.7947 -3.7186 -3.7186 -3.0366 -3.0366 -2.8458 -2.8458 -2.3019 -2.3019 -1.4704 -1.4704 -1.1038 -1.1038 -1.0007 -1.0007 -0.8764 -0.8764 -0.4269 -0.4269 -0.2716 -0.2716 -0.1861 -0.1861 0.3052 0.3052 0.3866 0.3866 0.5925 0.5925 0.6545 0.6545 4.4437 4.4437 4.7145 4.7145 4.9111 4.9111 5.3782 5.3782 5.6486 5.6486 10.6460 10.6460 11.2223 11.2223 13.3282 13.3283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8260 0.8260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4365-1.0826 ( 3316 PWs) bands (ev): -20.3719 -20.3719 -19.5575 -19.5575 -19.3947 -19.3947 -18.9250 -18.9250 -18.8193 -18.8193 -4.1972 -4.1972 -2.6860 -2.6860 -2.6604 -2.6604 -2.2087 -2.2087 -1.7729 -1.7729 -1.1557 -1.1557 -1.0603 -1.0603 -0.9420 -0.9420 -0.5526 -0.5526 -0.2517 -0.2517 -0.1566 -0.1566 0.2316 0.2316 0.4469 0.4469 0.6215 0.6215 0.6941 0.6941 4.4416 4.4416 4.7339 4.7339 4.8870 4.8870 5.2376 5.2376 5.7200 5.7200 10.9993 10.9993 12.1270 12.1270 13.4059 13.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9655 0.9655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4365-0.8738 ( 3303 PWs) bands (ev): -20.2184 -20.2184 -19.5864 -19.5864 -19.4366 -19.4366 -18.9296 -18.9296 -18.8321 -18.8321 -4.6131 -4.6131 -2.5612 -2.5612 -2.3697 -2.3697 -2.1452 -2.1452 -1.7778 -1.7778 -1.3582 -1.3582 -1.2358 -1.2358 -1.1505 -1.1505 -0.6436 -0.6436 -0.4537 -0.4537 0.0304 0.0304 0.2150 0.2150 0.4363 0.4363 0.6769 0.6769 0.8586 0.8586 4.4268 4.4268 4.7585 4.7585 4.8445 4.8445 5.0789 5.0789 5.8743 5.8743 11.6534 11.6534 13.0607 13.0607 13.6329 13.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4365-0.6649 ( 3286 PWs) bands (ev): -20.0580 -20.0580 -19.7182 -19.7182 -19.4377 -19.4377 -18.9151 -18.9151 -18.8259 -18.8259 -4.8441 -4.8441 -2.4874 -2.4874 -2.3007 -2.3007 -1.9460 -1.9460 -1.8122 -1.8122 -1.5757 -1.5757 -1.4207 -1.4207 -1.2557 -1.2557 -0.7786 -0.7786 -0.5158 -0.5158 0.1355 0.1355 0.3106 0.3106 0.3887 0.3887 0.7924 0.7924 0.9874 0.9874 4.4110 4.4110 4.7580 4.7580 4.8208 4.8208 4.9588 4.9588 5.9757 5.9757 12.1924 12.1924 12.9986 12.9986 14.1367 14.1367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.1248 0.1248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2936-0.2765 ( 3299 PWs) bands (ev): -20.3049 -20.3049 -19.6015 -19.6015 -19.4307 -19.4307 -18.8576 -18.8576 -18.8050 -18.8050 -4.6742 -4.6742 -2.4717 -2.4717 -2.3605 -2.3605 -2.1742 -2.1742 -1.7281 -1.7281 -1.4843 -1.4843 -1.4249 -1.4249 -1.0969 -1.0969 -1.0447 -1.0447 -0.1107 -0.1107 -0.0133 -0.0133 0.3573 0.3573 0.6525 0.6525 0.7941 0.7941 0.9632 0.9632 4.4441 4.4441 4.7544 4.7544 4.8330 4.8330 5.1039 5.1039 5.9318 5.9318 9.9037 9.9037 13.6208 13.6208 14.7463 14.7463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2936-0.0677 ( 3298 PWs) bands (ev): -20.4402 -20.4402 -19.6211 -19.6211 -19.3475 -19.3475 -18.8673 -18.8673 -18.7873 -18.7873 -4.1756 -4.1756 -2.9380 -2.9380 -2.5227 -2.5227 -2.3816 -2.3816 -1.5296 -1.5296 -1.4080 -1.4080 -1.2054 -1.2054 -0.9138 -0.9138 -0.6766 -0.6766 -0.2582 -0.2582 0.0934 0.0934 0.4616 0.4616 0.5000 0.5000 0.6667 0.6667 0.9317 0.9317 4.4522 4.4522 4.7315 4.7315 4.8622 4.8622 5.2724 5.2724 5.8313 5.8313 9.3591 9.3591 12.6555 12.6555 14.0262 14.0262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9943 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2936 0.1412 ( 3309 PWs) bands (ev): -20.4888 -20.4888 -19.6666 -19.6666 -19.2832 -19.2832 -18.8806 -18.8806 -18.7871 -18.7871 -3.6298 -3.6298 -3.2658 -3.2658 -2.8005 -2.8005 -2.4312 -2.4312 -1.3091 -1.3091 -1.1352 -1.1352 -1.0328 -1.0328 -0.9337 -0.9337 -0.5750 -0.5750 -0.2461 -0.2461 0.0773 0.0773 0.1753 0.1753 0.4015 0.4015 0.6905 0.6905 0.8475 0.8475 4.4516 4.4516 4.7106 4.7106 4.8926 4.8926 5.4130 5.4130 5.7504 5.7504 9.4461 9.4461 11.9715 11.9715 13.4453 13.4453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9486 0.9486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2936 0.3500 ( 3318 PWs) bands (ev): -20.4515 -20.4515 -19.6623 -19.6623 -19.2946 -19.2946 -18.8889 -18.8889 -18.8066 -18.8066 -3.7689 -3.7689 -3.0580 -3.0580 -2.8275 -2.8275 -2.3302 -2.3302 -1.4063 -1.4063 -1.2024 -1.2024 -1.0463 -1.0463 -0.8977 -0.8977 -0.4471 -0.4471 -0.2966 -0.2966 -0.0282 -0.0282 0.3075 0.3075 0.3341 0.3341 0.6579 0.6579 0.7069 0.7069 4.4590 4.4590 4.7121 4.7121 4.9011 4.9011 5.3637 5.3637 5.6997 5.6997 10.1321 10.1321 11.7587 11.7587 13.1447 13.1447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9085 0.9085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2936-1.1118 ( 3321 PWs) bands (ev): -20.3431 -20.3431 -19.6051 -19.6051 -19.3784 -19.3784 -18.8910 -18.8910 -18.8405 -18.8405 -4.2264 -4.2264 -2.7988 -2.7988 -2.5256 -2.5256 -2.1623 -2.1623 -1.9213 -1.9213 -1.2476 -1.2476 -1.1584 -1.1584 -0.8587 -0.8587 -0.4967 -0.4967 -0.1911 -0.1911 -0.0891 -0.0891 0.2704 0.2704 0.4194 0.4194 0.5757 0.5757 0.7128 0.7128 4.4584 4.4584 4.7368 4.7368 4.8814 4.8814 5.1917 5.1917 5.7498 5.7498 11.1210 11.1210 12.1072 12.1072 13.1786 13.1786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9769 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2936-0.9030 ( 3311 PWs) bands (ev): -20.1866 -20.1866 -19.5996 -19.5996 -19.4550 -19.4550 -18.8988 -18.8988 -18.8553 -18.8553 -4.6456 -4.6456 -2.5053 -2.5053 -2.3460 -2.3460 -2.0757 -2.0757 -2.0116 -2.0116 -1.3955 -1.3955 -1.2816 -1.2816 -1.0904 -1.0904 -0.6680 -0.6680 -0.2306 -0.2306 0.0247 0.0247 0.2348 0.2348 0.4327 0.4327 0.5111 0.5111 0.8992 0.8992 4.4343 4.4343 4.7637 4.7637 4.8477 4.8477 5.0446 5.0446 5.8841 5.8841 12.0316 12.0316 12.9744 12.9744 13.5414 13.5415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2936-0.6942 ( 3297 PWs) bands (ev): -20.0437 -20.0437 -19.7361 -19.7361 -19.4345 -19.4345 -18.8912 -18.8912 -18.8461 -18.8461 -4.9003 -4.9003 -2.3415 -2.3415 -2.1943 -2.1943 -1.9176 -1.9176 -1.8818 -1.8818 -1.5998 -1.5998 -1.5191 -1.5191 -1.3833 -1.3833 -0.8026 -0.8026 -0.3751 -0.3751 0.1288 0.1288 0.2301 0.2301 0.4969 0.4969 0.7070 0.7070 1.0054 1.0054 4.4089 4.4089 4.7661 4.7661 4.8266 4.8266 4.9462 4.9462 5.9791 5.9791 12.0451 12.0451 13.5126 13.5126 14.2492 14.2492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.2653 0.2653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2936-0.4853 ( 3293 PWs) bands (ev): -20.1184 -20.1184 -19.7049 -19.7049 -19.4347 -19.4347 -18.8642 -18.8642 -18.8307 -18.8307 -4.9251 -4.9251 -2.2967 -2.2967 -2.1276 -2.1276 -1.9264 -1.9264 -1.7760 -1.7760 -1.6542 -1.6542 -1.5890 -1.5890 -1.4395 -1.4395 -1.0228 -1.0228 -0.2486 -0.2486 0.0835 0.0835 0.2252 0.2252 0.6278 0.6278 0.8394 0.8394 1.0091 1.0091 4.4184 4.4184 4.7598 4.7598 4.8250 4.8250 4.9715 4.9715 5.9910 5.9910 10.9279 10.9279 14.3847 14.3847 14.5599 14.5599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0531 0.0531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1506-0.0969 ( 3289 PWs) bands (ev): -20.4827 -20.4827 -19.5696 -19.5696 -19.3724 -19.3724 -18.8583 -18.8583 -18.7814 -18.7814 -4.2147 -4.2147 -2.9351 -2.9351 -2.4861 -2.4861 -2.3554 -2.3554 -1.5355 -1.5355 -1.4405 -1.4405 -1.2546 -1.2546 -0.9562 -0.9562 -0.7110 -0.7110 -0.2299 -0.2299 0.1716 0.1716 0.4719 0.4719 0.5319 0.5319 0.6954 0.6954 1.0233 1.0233 4.4287 4.4287 4.7302 4.7302 4.8548 4.8548 5.3061 5.3061 5.8468 5.8468 8.8977 8.8977 13.0210 13.0210 14.4195 14.4196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1506 0.1119 ( 3304 PWs) bands (ev): -20.5198 -20.5198 -19.6293 -19.6293 -19.3044 -19.3044 -18.8687 -18.8687 -18.7776 -18.7776 -3.6082 -3.6082 -3.4494 -3.4494 -2.6107 -2.6107 -2.4974 -2.4974 -1.4184 -1.4184 -1.2008 -1.2008 -1.1406 -1.1406 -0.8903 -0.8903 -0.4593 -0.4593 -0.2669 -0.2669 0.1207 0.1207 0.1939 0.1939 0.4915 0.4915 0.7124 0.7124 0.9697 0.9697 4.4323 4.4323 4.7128 4.7128 4.8793 4.8793 5.4134 5.4134 5.7910 5.7910 8.9049 8.9049 12.3796 12.3796 13.8132 13.8132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9802 0.9802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1506 0.3208 ( 3310 PWs) bands (ev): -20.4582 -20.4582 -19.6595 -19.6595 -19.3028 -19.3028 -18.8753 -18.8753 -18.7949 -18.7949 -3.8755 -3.8755 -3.1041 -3.1041 -2.7025 -2.7025 -2.3888 -2.3888 -1.3664 -1.3664 -1.3281 -1.3281 -1.1211 -1.1211 -0.8676 -0.8676 -0.4406 -0.4406 -0.4075 -0.4075 0.0876 0.0876 0.3477 0.3477 0.3871 0.3871 0.6703 0.6703 0.8343 0.8343 4.4593 4.4593 4.7181 4.7181 4.8845 4.8845 5.3443 5.3443 5.7668 5.7668 9.5951 9.5951 12.1542 12.1542 13.4653 13.4653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9711 0.9711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1506 0.5296 ( 3312 PWs) bands (ev): -20.3248 -20.3248 -19.6319 -19.6319 -19.3827 -19.3827 -18.8757 -18.8757 -18.8283 -18.8283 -4.2761 -4.2761 -2.8806 -2.8806 -2.4707 -2.4707 -2.1898 -2.1898 -1.8838 -1.8838 -1.3847 -1.3847 -1.2027 -1.2027 -0.7899 -0.7899 -0.5969 -0.5969 -0.2035 -0.2035 -0.0018 -0.0018 0.3133 0.3133 0.4726 0.4726 0.5854 0.5854 0.7920 0.7920 4.4702 4.4702 4.7419 4.7419 4.8691 4.8691 5.1507 5.1507 5.8055 5.8055 10.7150 10.7150 12.3759 12.3759 13.4077 13.4077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9905 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1506-0.9322 ( 3305 PWs) bands (ev): -20.1585 -20.1585 -19.6056 -19.6056 -19.4917 -19.4917 -18.8782 -18.8782 -18.8509 -18.8509 -4.6484 -4.6484 -2.6053 -2.6053 -2.4222 -2.4222 -2.0619 -2.0619 -1.9534 -1.9534 -1.5104 -1.5104 -1.2947 -1.2947 -0.9486 -0.9486 -0.7352 -0.7352 -0.0675 -0.0675 -0.0082 -0.0082 0.1980 0.1980 0.4402 0.4402 0.4889 0.4889 0.9552 0.9552 4.4482 4.4482 4.7610 4.7610 4.8477 4.8477 5.0116 5.0116 5.9130 5.9130 11.8943 11.8943 13.0109 13.0109 13.6345 13.6345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1506-0.7234 ( 3293 PWs) bands (ev): -20.0358 -20.0358 -19.7293 -19.7293 -19.4609 -19.4609 -18.8768 -18.8768 -18.8461 -18.8461 -4.8878 -4.8878 -2.4604 -2.4604 -2.1586 -2.1586 -2.0001 -2.0001 -1.8670 -1.8670 -1.6657 -1.6657 -1.4071 -1.4071 -1.2966 -1.2966 -0.8501 -0.8501 -0.2571 -0.2571 0.0745 0.0745 0.2065 0.2065 0.5335 0.5335 0.6477 0.6477 1.0352 1.0352 4.4203 4.4203 4.7615 4.7615 4.8325 4.8325 4.9419 4.9419 5.9878 5.9878 11.9657 11.9657 13.6645 13.6645 13.9526 13.9527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.3308 0.3308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1506-0.5146 ( 3294 PWs) bands (ev): -20.1466 -20.1466 -19.6895 -19.6895 -19.4319 -19.4319 -18.8556 -18.8556 -18.8330 -18.8330 -4.9213 -4.9213 -2.2635 -2.2635 -2.1152 -2.1152 -1.9087 -1.9087 -1.8083 -1.8083 -1.6292 -1.6292 -1.6009 -1.6009 -1.4609 -1.4609 -1.0676 -1.0676 -0.1932 -0.1932 0.0785 0.0785 0.2038 0.2038 0.6572 0.6572 0.8575 0.8575 0.9951 0.9951 4.4200 4.4200 4.7607 4.7607 4.8248 4.8248 4.9864 4.9864 5.9875 5.9875 10.7293 10.7293 14.5099 14.5100 14.6698 14.6698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0184 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1506-0.3057 ( 3296 PWs) bands (ev): -20.3453 -20.3453 -19.5757 -19.5757 -19.4292 -19.4292 -18.8507 -18.8507 -18.8038 -18.8038 -4.6961 -4.6961 -2.3732 -2.3732 -2.3131 -2.3131 -2.2202 -2.2202 -1.6776 -1.6776 -1.4734 -1.4734 -1.3526 -1.3526 -1.2245 -1.2245 -1.1881 -1.1881 -0.0651 -0.0651 0.0175 0.0175 0.3515 0.3515 0.6925 0.6925 0.8067 0.8067 0.9889 0.9889 4.4333 4.4333 4.7542 4.7542 4.8288 4.8288 5.1439 5.1439 5.9344 5.9344 9.5736 9.5736 13.9146 13.9146 15.0529 15.0530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0153 0.1654 ( 3316 PWs) bands (ev): -20.4873 -20.4873 -19.6656 -19.6656 -19.2858 -19.2858 -18.9220 -18.9220 -18.7488 -18.7488 -3.5768 -3.5768 -3.2689 -3.2689 -2.7320 -2.7320 -2.5872 -2.5872 -1.2029 -1.2029 -1.1346 -1.1346 -0.9307 -0.9307 -0.8151 -0.8151 -0.6341 -0.6341 -0.3359 -0.3359 -0.2214 -0.2214 0.3145 0.3145 0.5137 0.5137 0.5654 0.5654 0.8443 0.8443 4.4470 4.4470 4.7279 4.7279 4.8935 4.8935 5.4205 5.4205 5.7715 5.7715 9.7803 9.7803 11.2123 11.2123 14.3107 14.3107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9454 0.9454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0153 0.3742 ( 3303 PWs) bands (ev): -20.4309 -20.4309 -19.6666 -19.6666 -19.3076 -19.3076 -18.9256 -18.9256 -18.7578 -18.7578 -3.8440 -3.8440 -3.1141 -3.1141 -2.7459 -2.7459 -2.3743 -2.3743 -1.4604 -1.4604 -1.2030 -1.2030 -0.9146 -0.9146 -0.8047 -0.8047 -0.6146 -0.6146 -0.3264 -0.3264 -0.2856 -0.2856 0.3495 0.3495 0.5010 0.5010 0.6297 0.6297 0.8247 0.8247 4.4635 4.4635 4.7324 4.7324 4.8839 4.8839 5.3228 5.3228 5.7842 5.7842 10.4100 10.4100 11.0198 11.0198 14.3821 14.3821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9722 0.9722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0153 0.5831 ( 3304 PWs) bands (ev): -20.3068 -20.3068 -19.6177 -19.6177 -19.4017 -19.4017 -18.9296 -18.9296 -18.7771 -18.7771 -4.2879 -4.2879 -2.8601 -2.8601 -2.7143 -2.7143 -2.0337 -2.0337 -1.8561 -1.8561 -1.2831 -1.2831 -1.1182 -1.1182 -0.8106 -0.8106 -0.7557 -0.7557 -0.2902 -0.2902 -0.1107 -0.1107 0.2383 0.2383 0.4332 0.4332 0.7982 0.7982 0.8737 0.8737 4.4629 4.4629 4.7455 4.7455 4.8540 4.8540 5.1390 5.1390 5.8511 5.8511 10.9271 10.9271 11.8163 11.8163 14.3840 14.3841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0153 0.7919 ( 3300 PWs) bands (ev): -20.1432 -20.1432 -19.6351 -19.6351 -19.4686 -19.4686 -18.9320 -18.9320 -18.7958 -18.7958 -4.6571 -4.6571 -2.7369 -2.7369 -2.4552 -2.4552 -2.1087 -2.1087 -1.7332 -1.7332 -1.4343 -1.4343 -1.2379 -1.2379 -1.0279 -1.0279 -0.8803 -0.8803 -0.3875 -0.3875 0.0497 0.0497 0.1888 0.1888 0.4328 0.4328 0.8424 0.8424 0.9672 0.9672 4.4360 4.4360 4.7532 4.7532 4.8217 4.8217 5.0072 5.0072 5.9499 5.9499 11.6043 11.6043 12.9611 12.9611 13.8081 13.8081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0153-0.6699 ( 3295 PWs) bands (ev): -20.0343 -20.0343 -19.7421 -19.7421 -19.4406 -19.4406 -18.9264 -18.9264 -18.8045 -18.8045 -4.8297 -4.8297 -2.6577 -2.6577 -2.2820 -2.2820 -1.9993 -1.9993 -1.6965 -1.6965 -1.5925 -1.5925 -1.4045 -1.4045 -1.1351 -1.1351 -0.8844 -0.8844 -0.6263 -0.6263 0.1600 0.1600 0.2600 0.2600 0.4665 0.4665 0.9155 0.9155 0.9905 0.9905 4.4103 4.4103 4.7427 4.7427 4.8086 4.8086 4.9512 4.9512 5.9943 5.9943 12.0614 12.0614 12.8823 12.8823 14.3019 14.3019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.1994 0.1994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0153-0.4611 ( 3290 PWs) bands (ev): -20.1610 -20.1610 -19.6596 -19.6596 -19.4320 -19.4320 -18.9204 -18.9204 -18.7958 -18.7958 -4.7701 -4.7701 -2.6601 -2.6601 -2.2960 -2.2960 -1.9906 -1.9906 -1.5925 -1.5925 -1.5229 -1.5229 -1.3534 -1.3534 -1.2366 -1.2366 -0.9045 -0.9045 -0.6684 -0.6684 0.0831 0.0831 0.3742 0.3742 0.5042 0.5042 0.9274 0.9274 0.9580 0.9580 4.4198 4.4198 4.7481 4.7481 4.8143 4.8143 5.0157 5.0157 5.9714 5.9714 10.9897 10.9897 13.6863 13.6863 14.2371 14.2371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0153-0.2523 ( 3300 PWs) bands (ev): -20.3407 -20.3407 -19.5694 -19.5694 -19.4223 -19.4223 -18.9183 -18.9183 -18.7745 -18.7745 -4.4631 -4.4631 -2.7694 -2.7694 -2.4926 -2.4926 -2.1773 -2.1773 -1.5968 -1.5968 -1.2785 -1.2785 -1.1137 -1.1137 -1.0651 -1.0651 -0.9446 -0.9446 -0.4503 -0.4503 -0.0840 -0.0840 0.4312 0.4312 0.5220 0.5220 0.8025 0.8025 0.9426 0.9426 4.4398 4.4398 4.7458 4.7458 4.8433 4.8433 5.1672 5.1672 5.8868 5.8868 10.0584 10.0584 13.0098 13.0098 14.2853 14.2853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0153-0.0434 ( 3300 PWs) bands (ev): -20.4585 -20.4585 -19.6105 -19.6105 -19.3405 -19.3405 -18.9186 -18.9186 -18.7554 -18.7554 -3.9591 -3.9591 -3.0531 -3.0531 -2.7181 -2.7181 -2.3355 -2.3355 -1.4923 -1.4923 -1.2092 -1.2092 -0.9527 -0.9527 -0.9320 -0.9320 -0.6013 -0.6013 -0.3053 -0.3053 -0.2209 -0.2209 0.3843 0.3843 0.5428 0.5428 0.6230 0.6230 0.9086 0.9086 4.4419 4.4419 4.7341 4.7341 4.8772 4.8772 5.3259 5.3259 5.7940 5.7940 9.6294 9.6294 11.9525 11.9525 14.3415 14.3415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9829 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1277 0.3450 ( 3306 PWs) bands (ev): -20.4197 -20.4197 -19.6527 -19.6527 -19.3221 -19.3221 -18.9292 -18.9292 -18.7583 -18.7583 -3.9143 -3.9143 -3.0737 -3.0737 -2.7504 -2.7504 -2.3100 -2.3100 -1.5400 -1.5400 -1.1955 -1.1955 -0.8578 -0.8578 -0.8389 -0.8389 -0.6897 -0.6897 -0.3257 -0.3257 -0.2545 -0.2545 0.3337 0.3337 0.4944 0.4944 0.6583 0.6583 0.8365 0.8365 4.4615 4.4615 4.7348 4.7348 4.8805 4.8805 5.2979 5.2979 5.7886 5.7886 10.4272 10.4272 11.1582 11.1582 14.4267 14.4267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9784 0.9784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1277 0.5538 ( 3305 PWs) bands (ev): -20.2816 -20.2816 -19.6307 -19.6307 -19.4139 -19.4139 -18.9277 -18.9277 -18.7678 -18.7678 -4.3089 -4.3089 -2.8955 -2.8955 -2.7455 -2.7455 -1.9734 -1.9734 -1.9060 -1.9060 -1.3460 -1.3460 -1.1273 -1.1273 -0.8263 -0.8263 -0.7362 -0.7362 -0.2741 -0.2741 -0.0950 -0.0950 0.2452 0.2452 0.4087 0.4087 0.8528 0.8528 0.9100 0.9100 4.4698 4.4698 4.7479 4.7479 4.8446 4.8446 5.1044 5.1044 5.8801 5.8801 10.9613 10.9613 11.7770 11.7770 14.7887 14.7887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1277 0.7627 ( 3298 PWs) bands (ev): -20.1171 -20.1171 -19.6306 -19.6306 -19.5098 -19.5098 -18.9280 -18.9280 -18.7811 -18.7811 -4.6339 -4.6339 -2.7937 -2.7937 -2.5564 -2.5564 -2.1849 -2.1849 -1.6451 -1.6451 -1.4282 -1.4282 -1.3334 -1.3334 -0.9251 -0.9251 -0.8754 -0.8754 -0.2731 -0.2731 -0.0053 -0.0053 0.2432 0.2432 0.3194 0.3194 0.9182 0.9182 0.9770 0.9770 4.4505 4.4505 4.7537 4.7537 4.8180 4.8180 4.9828 4.9828 5.9682 5.9682 11.5855 11.5855 12.9176 12.9176 13.9920 13.9920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0239 0.0239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1277 0.9715 ( 3302 PWs) bands (ev): -20.0370 -20.0370 -19.7126 -19.7126 -19.4758 -19.4758 -18.9297 -18.9297 -18.7942 -18.7942 -4.7669 -4.7669 -2.7565 -2.7565 -2.2883 -2.2883 -2.2264 -2.2264 -1.6349 -1.6349 -1.5555 -1.5555 -1.2879 -1.2879 -1.0289 -1.0289 -0.9791 -0.9791 -0.4246 -0.4246 0.1156 0.1156 0.1956 0.1956 0.4077 0.4077 0.9231 0.9231 0.9913 0.9913 4.4264 4.4264 4.7465 4.7465 4.8100 4.8100 4.9511 4.9511 5.9934 5.9934 12.1634 12.1634 12.9218 12.9218 13.8532 13.8532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2009 0.2009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1277-0.4903 ( 3300 PWs) bands (ev): -20.1773 -20.1773 -19.6318 -19.6318 -19.4394 -19.4394 -18.9342 -18.9342 -18.7975 -18.7975 -4.6810 -4.6810 -2.7272 -2.7272 -2.3556 -2.3556 -2.0578 -2.0578 -1.6743 -1.6743 -1.4057 -1.4057 -1.2596 -1.2596 -1.1433 -1.1433 -0.8506 -0.8506 -0.6103 -0.6103 0.0649 0.0649 0.2639 0.2639 0.4948 0.4948 0.8846 0.8846 0.9271 0.9271 4.4253 4.4253 4.7502 4.7502 4.8210 4.8210 5.0346 5.0346 5.9454 5.9454 11.2229 11.2229 13.3073 13.3073 13.9520 13.9520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1277-0.2815 ( 3309 PWs) bands (ev): -20.3560 -20.3560 -19.5291 -19.5291 -19.4347 -19.4347 -18.9352 -18.9352 -18.7859 -18.7859 -4.3810 -4.3810 -2.8018 -2.8018 -2.4279 -2.4279 -2.2944 -2.2944 -1.4381 -1.4381 -1.3011 -1.3011 -1.0975 -1.0975 -0.9681 -0.9681 -0.8939 -0.8939 -0.4811 -0.4811 -0.1045 -0.1045 0.3391 0.3391 0.5043 0.5043 0.7694 0.7694 0.8513 0.8513 4.4323 4.4323 4.7428 4.7428 4.8590 4.8590 5.2035 5.2035 5.8305 5.8305 10.2942 10.2942 13.2309 13.2309 13.4609 13.4609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1277-0.0727 ( 3306 PWs) bands (ev): -20.4710 -20.4710 -19.5483 -19.5483 -19.3779 -19.3779 -18.9313 -18.9313 -18.7674 -18.7674 -3.9015 -3.9015 -2.9919 -2.9919 -2.8195 -2.8195 -2.2472 -2.2472 -1.4843 -1.4843 -1.1934 -1.1934 -0.9574 -0.9574 -0.8626 -0.8626 -0.6407 -0.6407 -0.2379 -0.2379 -0.2141 -0.2141 0.3720 0.3720 0.4724 0.4724 0.5710 0.5710 0.8264 0.8264 4.4234 4.4234 4.7311 4.7311 4.8939 4.8939 5.3463 5.3463 5.7095 5.7095 9.8247 9.8247 12.2027 12.2027 13.6454 13.6455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9439 0.9439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1277 0.1362 ( 3310 PWs) bands (ev): -20.4911 -20.4911 -19.6200 -19.6200 -19.3152 -19.3152 -18.9299 -18.9299 -18.7566 -18.7566 -3.5914 -3.5914 -3.2262 -3.2262 -2.8563 -2.8563 -2.3811 -2.3811 -1.3088 -1.3088 -1.2062 -1.2062 -0.8578 -0.8578 -0.8291 -0.8291 -0.5969 -0.5969 -0.3246 -0.3246 -0.1798 -0.1798 0.4014 0.4014 0.4426 0.4426 0.5057 0.5057 0.8026 0.8026 4.4318 4.4318 4.7278 4.7278 4.9017 4.9017 5.4084 5.4084 5.7081 5.7081 9.8905 9.8905 11.4353 11.4353 13.9492 13.9492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9050 0.9050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2707 0.5246 ( 3307 PWs) bands (ev): -20.2565 -20.2565 -19.6174 -19.6174 -19.4333 -19.4333 -18.9203 -18.9203 -18.7874 -18.7874 -4.3883 -4.3883 -2.8038 -2.8038 -2.6901 -2.6901 -2.0114 -2.0114 -1.9080 -1.9080 -1.3753 -1.3753 -1.2010 -1.2010 -0.7867 -0.7867 -0.7466 -0.7466 -0.1919 -0.1919 -0.0910 -0.0910 0.2091 0.2091 0.4130 0.4130 0.7537 0.7537 0.9167 0.9167 4.4656 4.4656 4.7501 4.7501 4.8471 4.8471 5.0833 5.0833 5.8758 5.8758 11.2076 11.2076 11.9984 11.9984 14.2648 14.2648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2707 0.7334 ( 3296 PWs) bands (ev): -20.0926 -20.0926 -19.6052 -19.6052 -19.5607 -19.5607 -18.9148 -18.9148 -18.7884 -18.7884 -4.6554 -4.6554 -2.7506 -2.7506 -2.6059 -2.6059 -2.1819 -2.1819 -1.6783 -1.6783 -1.4791 -1.4791 -1.3215 -1.3215 -0.8996 -0.8996 -0.8374 -0.8374 -0.1224 -0.1224 -0.0412 -0.0412 0.1588 0.1588 0.3577 0.3577 0.7647 0.7647 1.0484 1.0484 4.4580 4.4580 4.7548 4.7548 4.8269 4.8269 4.9668 4.9668 5.9747 5.9747 11.7679 11.7679 12.9938 12.9938 13.9671 13.9671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0733 0.0733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2707 0.9423 ( 3304 PWs) bands (ev): -20.0440 -20.0440 -19.6635 -19.6635 -19.5307 -19.5307 -18.9177 -18.9177 -18.7960 -18.7960 -4.7290 -4.7290 -2.7461 -2.7461 -2.4737 -2.4737 -2.1929 -2.1929 -1.6919 -1.6919 -1.5101 -1.5101 -1.2811 -1.2811 -0.9512 -0.9512 -0.9211 -0.9211 -0.1718 -0.1718 0.0214 0.0214 0.1253 0.1253 0.3797 0.3797 0.7623 0.7623 1.0555 1.0555 4.4452 4.4452 4.7533 4.7533 4.8232 4.8232 4.9502 4.9502 5.9894 5.9894 12.2217 12.2217 13.2182 13.2182 13.3963 13.3963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.2121 0.2121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2707 1.1511 ( 3308 PWs) bands (ev): -20.1899 -20.1899 -19.6062 -19.6062 -19.4609 -19.4609 -18.9288 -18.9288 -18.8058 -18.8058 -4.5916 -4.5916 -2.6795 -2.6795 -2.5149 -2.5149 -2.0810 -2.0810 -1.8125 -1.8125 -1.3980 -1.3980 -1.2081 -1.2081 -1.0157 -1.0157 -0.7893 -0.7893 -0.3167 -0.3167 0.0126 0.0126 0.1659 0.1659 0.4434 0.4434 0.7428 0.7428 0.9384 0.9384 4.4406 4.4406 4.7554 4.7554 4.8349 4.8349 5.0423 5.0423 5.9122 5.9122 11.5722 11.5722 12.7082 12.7082 13.8603 13.8603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2707-0.3107 ( 3315 PWs) bands (ev): -20.3618 -20.3618 -19.5310 -19.5310 -19.4218 -19.4218 -18.9359 -18.9359 -18.8065 -18.8065 -4.2823 -4.2823 -2.7285 -2.7285 -2.5552 -2.5552 -2.2592 -2.2592 -1.6320 -1.6320 -1.2045 -1.2045 -1.0391 -1.0391 -0.9841 -0.9841 -0.6907 -0.6907 -0.3465 -0.3465 -0.1285 -0.1285 0.2442 0.2442 0.4699 0.4699 0.6925 0.6925 0.7400 0.7400 4.4353 4.4353 4.7389 4.7389 4.8766 4.8766 5.2235 5.2235 5.7601 5.7601 10.7411 10.7411 12.6099 12.6099 13.4624 13.4625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9836 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2707-0.1019 ( 3307 PWs) bands (ev): -20.4718 -20.4718 -19.4752 -19.4752 -19.4340 -19.4340 -18.9337 -18.9337 -18.7954 -18.7954 -3.8342 -3.8342 -2.9867 -2.9867 -2.7643 -2.7643 -2.2009 -2.2009 -1.5812 -1.5812 -1.2672 -1.2672 -0.8120 -0.8120 -0.7772 -0.7772 -0.6863 -0.6863 -0.1846 -0.1846 -0.1228 -0.1228 0.2802 0.2802 0.3879 0.3879 0.5788 0.5788 0.6627 0.6627 4.4132 4.4132 4.7202 4.7202 4.9138 4.9138 5.3607 5.3607 5.5986 5.5986 10.2612 10.2612 12.5802 12.5802 12.8352 12.8352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7961 0.7961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2707 0.1069 ( 3298 PWs) bands (ev): -20.4864 -20.4864 -19.5490 -19.5490 -19.3656 -19.3656 -18.9314 -18.9314 -18.7874 -18.7874 -3.6398 -3.6398 -3.1564 -3.1564 -2.8124 -2.8124 -2.2214 -2.2214 -1.5162 -1.5162 -1.2620 -1.2620 -0.8204 -0.8204 -0.7807 -0.7807 -0.5882 -0.5882 -0.2244 -0.2244 -0.0983 -0.0983 0.3176 0.3176 0.3558 0.3558 0.5538 0.5538 0.6619 0.6619 4.4164 4.4164 4.7171 4.7171 4.9181 4.9181 5.3918 5.3918 5.5928 5.5928 10.2517 10.2517 11.8748 11.8748 13.2315 13.2315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7402 0.7402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2707 0.3158 ( 3316 PWs) bands (ev): -20.4055 -20.4055 -19.6072 -19.6072 -19.3520 -19.3520 -18.9280 -18.9280 -18.7877 -18.7877 -4.0259 -4.0259 -2.8963 -2.8963 -2.7478 -2.7478 -2.2242 -2.2242 -1.6573 -1.6573 -1.1122 -1.1122 -1.0358 -1.0358 -0.8847 -0.8847 -0.5801 -0.5801 -0.2762 -0.2762 -0.2013 -0.2013 0.3001 0.3001 0.4384 0.4384 0.6658 0.6658 0.7326 0.7326 4.4507 4.4507 4.7311 4.7311 4.8883 4.8883 5.2758 5.2758 5.7345 5.7345 10.6750 10.6750 11.5697 11.5697 13.7698 13.7698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9621 0.9621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4136 0.7042 ( 3298 PWs) bands (ev): -20.0719 -20.0719 -19.6227 -19.6227 -19.5553 -19.5553 -18.8924 -18.8924 -18.8160 -18.8160 -4.7274 -4.7274 -2.6597 -2.6597 -2.5373 -2.5373 -2.0906 -2.0906 -1.7617 -1.7617 -1.5693 -1.5693 -1.3096 -1.3096 -0.9297 -0.9297 -0.8525 -0.8525 -0.0387 -0.0387 0.0161 0.0161 0.0702 0.0702 0.4757 0.4757 0.5577 0.5577 1.0555 1.0555 4.4524 4.4524 4.7555 4.7555 4.8386 4.8386 4.9594 4.9594 5.9763 5.9763 12.0596 12.0596 13.2128 13.2128 13.5330 13.5330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.1203 0.1203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4136 0.9130 ( 3291 PWs) bands (ev): -20.0566 -20.0566 -19.6050 -19.6050 -19.5905 -19.5905 -18.8893 -18.8893 -18.8124 -18.8124 -4.7394 -4.7394 -2.6775 -2.6775 -2.5576 -2.5576 -2.0780 -2.0780 -1.7754 -1.7754 -1.5271 -1.5271 -1.3356 -1.3356 -0.9183 -0.9183 -0.8675 -0.8675 -0.0441 -0.0441 0.0159 0.0159 0.0755 0.0755 0.4792 0.4792 0.5561 0.5561 1.0732 1.0732 4.4556 4.4556 4.7536 4.7536 4.8393 4.8393 4.9522 4.9522 5.9873 5.9873 12.0176 12.0176 13.2671 13.2671 13.6721 13.6721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.1888 0.1888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4136 1.1219 ( 3303 PWs) bands (ev): -20.2070 -20.2070 -19.6026 -19.6026 -19.4698 -19.4698 -18.8999 -18.8999 -18.8204 -18.8204 -4.5298 -4.5298 -2.6908 -2.6908 -2.5440 -2.5440 -2.0740 -2.0740 -1.9164 -1.9164 -1.4660 -1.4660 -1.2449 -1.2449 -0.8613 -0.8613 -0.7188 -0.7188 -0.0765 -0.0765 -0.0635 -0.0635 0.1711 0.1711 0.4533 0.4533 0.5802 0.5802 0.9338 0.9338 4.4582 4.4582 4.7560 4.7560 4.8485 4.8485 5.0437 5.0437 5.8892 5.8892 11.5404 11.5404 12.5253 12.5253 13.8380 13.8380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4136 1.3307 ( 3313 PWs) bands (ev): -20.3668 -20.3668 -19.5790 -19.5790 -19.3813 -19.3813 -18.9134 -18.9134 -18.8282 -18.8282 -4.1824 -4.1824 -2.7392 -2.7392 -2.6169 -2.6169 -2.1789 -2.1789 -1.8487 -1.8487 -1.1548 -1.1548 -1.1064 -1.1064 -0.9136 -0.9136 -0.4898 -0.4898 -0.2061 -0.2061 -0.1676 -0.1676 0.2452 0.2452 0.4286 0.4286 0.5993 0.5993 0.6825 0.6825 4.4480 4.4480 4.7329 4.7329 4.8880 4.8880 5.2296 5.2296 5.7184 5.7184 11.1471 11.1471 11.9537 11.9537 13.2926 13.2926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9630 0.9630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4136-0.1311 ( 3318 PWs) bands (ev): -20.4669 -20.4669 -19.5154 -19.5154 -19.3924 -19.3924 -18.9201 -18.9201 -18.8256 -18.8256 -3.7633 -3.7633 -3.0670 -3.0670 -2.5858 -2.5858 -2.1956 -2.1956 -1.7798 -1.7798 -1.2510 -1.2510 -0.7941 -0.7941 -0.7680 -0.7680 -0.4942 -0.4942 -0.1936 -0.1936 -0.0739 -0.0739 0.2325 0.2325 0.3126 0.3126 0.4853 0.4853 0.6363 0.6363 4.4168 4.4168 4.7065 4.7065 4.9259 4.9259 5.3709 5.3709 5.5334 5.5334 10.7749 10.7749 12.0948 12.0948 12.8031 12.8031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6166 0.6166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4136 0.0777 ( 3321 PWs) bands (ev): -20.4754 -20.4754 -19.4684 -19.4684 -19.4330 -19.4330 -18.9213 -18.9213 -18.8267 -18.8267 -3.7078 -3.7078 -3.1324 -3.1324 -2.5423 -2.5423 -2.1732 -2.1732 -1.8292 -1.8292 -1.2816 -1.2816 -0.7567 -0.7567 -0.6858 -0.6858 -0.5557 -0.5557 -0.1765 -0.1765 -0.0324 -0.0324 0.2092 0.2092 0.2868 0.2868 0.4721 0.4721 0.6384 0.6384 4.4099 4.4099 4.7040 4.7040 4.9300 4.9300 5.3798 5.3798 5.5054 5.5054 10.7336 10.7336 12.4116 12.4116 12.5981 12.5981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5426 0.5426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4136 0.2865 ( 3318 PWs) bands (ev): -20.3886 -20.3886 -19.5442 -19.5442 -19.3946 -19.3946 -18.9181 -18.9181 -18.8339 -18.8339 -4.1455 -4.1455 -2.7239 -2.7239 -2.5864 -2.5864 -2.2175 -2.2175 -1.8275 -1.8275 -1.1583 -1.1583 -1.0089 -1.0089 -0.9303 -0.9303 -0.4931 -0.4931 -0.2108 -0.2108 -0.1722 -0.1722 0.2268 0.2268 0.4393 0.4393 0.5650 0.5650 0.6444 0.6444 4.4374 4.4374 4.7280 4.7280 4.8969 4.8969 5.2634 5.2634 5.6733 5.6733 11.0876 11.0876 12.1649 12.1649 13.1374 13.1374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9311 0.9311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4136 0.4954 ( 3308 PWs) bands (ev): -20.2331 -20.2331 -19.5925 -19.5925 -19.4498 -19.4498 -18.9070 -18.9070 -18.8282 -18.8282 -4.5045 -4.5045 -2.6369 -2.6369 -2.5315 -2.5315 -2.0550 -2.0550 -1.9704 -1.9704 -1.3867 -1.3867 -1.2263 -1.2263 -0.9195 -0.9195 -0.6712 -0.6712 -0.1413 -0.1413 -0.0565 -0.0565 0.1783 0.1783 0.4522 0.4522 0.5738 0.5738 0.8855 0.8855 4.4511 4.4511 4.7551 4.7551 4.8533 4.8533 5.0749 5.0749 5.8607 5.8607 11.6093 11.6093 12.4443 12.4443 13.7089 13.7089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4442-0.3734 ( 3276 PWs) bands (ev): -20.0777 -20.0777 -19.6455 -19.6455 -19.5390 -19.5390 -18.8538 -18.8538 -18.8388 -18.8388 -4.7851 -4.7851 -2.6105 -2.6105 -2.4801 -2.4801 -1.9539 -1.9539 -1.7815 -1.7815 -1.6987 -1.6987 -1.3706 -1.3706 -0.9677 -0.9677 -0.8827 -0.8827 -0.0765 -0.0765 -0.0141 -0.0141 0.1902 0.1902 0.5102 0.5102 0.5733 0.5733 1.0588 1.0588 4.4528 4.4528 4.7538 4.7538 4.8439 4.8439 4.9567 4.9567 5.9869 5.9869 11.5765 11.5765 13.5231 13.5231 14.1062 14.1067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.1433 0.1433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4442-0.1646 ( 3294 PWs) bands (ev): -20.2354 -20.2354 -19.6186 -19.6186 -19.4536 -19.4536 -18.8629 -18.8629 -18.8339 -18.8339 -4.5077 -4.5077 -2.7789 -2.7789 -2.4099 -2.4099 -2.1290 -2.1290 -1.9183 -1.9183 -1.5375 -1.5375 -1.2687 -1.2687 -0.8081 -0.8081 -0.7354 -0.7354 -0.1372 -0.1372 0.0250 0.0250 0.2830 0.2830 0.4885 0.4885 0.5568 0.5568 0.9189 0.9189 4.4684 4.4684 4.7537 4.7537 4.8528 4.8528 5.0514 5.0514 5.8861 5.8861 10.9686 10.9686 12.8778 12.8778 13.7068 13.7068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4442 0.0443 ( 3322 PWs) bands (ev): -20.3801 -20.3801 -19.6282 -19.6282 -19.3469 -19.3469 -18.8821 -18.8821 -18.8367 -18.8367 -4.0919 -4.0919 -2.9009 -2.9009 -2.5821 -2.5821 -2.2228 -2.2228 -1.7984 -1.7984 -1.2380 -1.2380 -1.1280 -1.1280 -0.8437 -0.8437 -0.4448 -0.4448 -0.2586 -0.2586 -0.0400 -0.0400 0.2833 0.2833 0.4378 0.4378 0.6021 0.6021 0.6649 0.6649 4.4625 4.4625 4.7280 4.7280 4.8891 4.8891 5.2383 5.2383 5.7253 5.7253 10.7633 10.7633 12.0617 12.0617 13.0480 13.0480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9601 0.9601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4442 0.2531 ( 3318 PWs) bands (ev): -20.4639 -20.4639 -19.5909 -19.5909 -19.3310 -19.3310 -18.8985 -18.8985 -18.8387 -18.8387 -3.6896 -3.6896 -3.1010 -3.1010 -2.6693 -2.6693 -2.2286 -2.2286 -1.6754 -1.6754 -1.2013 -1.2013 -0.9309 -0.9309 -0.8106 -0.8106 -0.3091 -0.3091 -0.2004 -0.2004 -0.0912 -0.0912 0.2301 0.2301 0.2479 0.2479 0.4735 0.4735 0.6753 0.6753 4.4319 4.4319 4.6998 4.6998 4.9258 4.9258 5.3850 5.3850 5.5504 5.5504 10.8906 10.8906 11.7075 11.7075 12.5991 12.5991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6169 0.6169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4442-1.2087 ( 3320 PWs) bands (ev): -20.4623 -20.4623 -19.5142 -19.5142 -19.3913 -19.3913 -18.9025 -18.9025 -18.8529 -18.8529 -3.7677 -3.7677 -3.0789 -3.0789 -2.4134 -2.4134 -2.1851 -2.1851 -1.9672 -1.9672 -1.2476 -1.2476 -0.7919 -0.7919 -0.7647 -0.7647 -0.3559 -0.3559 -0.2205 -0.2205 -0.0555 -0.0555 0.2127 0.2127 0.2891 0.2891 0.3748 0.3748 0.6651 0.6651 4.4175 4.4175 4.6996 4.6996 4.9304 4.9304 5.3700 5.3700 5.5034 5.5034 11.0589 11.0589 12.1778 12.1778 12.4894 12.4894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5355 0.5355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4442-0.9999 ( 3324 PWs) bands (ev): -20.3703 -20.3703 -19.4926 -19.4926 -19.4379 -19.4379 -18.8946 -18.8946 -18.8790 -18.8790 -4.2389 -4.2389 -2.6500 -2.6500 -2.3159 -2.3159 -2.1980 -2.1980 -2.0913 -2.0913 -1.1867 -1.1867 -0.9814 -0.9814 -0.9539 -0.9539 -0.4627 -0.4627 -0.2040 -0.2040 -0.1519 -0.1519 0.2276 0.2276 0.3897 0.3897 0.5406 0.5406 0.5933 0.5933 4.4304 4.4304 4.7302 4.7302 4.8975 4.8975 5.2511 5.2511 5.6561 5.6561 11.4524 11.4524 12.7273 12.7273 12.8752 12.8755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9280 0.9280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4442-0.7911 ( 3314 PWs) bands (ev): -20.2115 -20.2115 -19.5848 -19.5848 -19.4473 -19.4473 -18.8927 -18.8927 -18.8685 -18.8685 -4.6111 -4.6111 -2.4892 -2.4892 -2.3032 -2.3032 -2.0958 -2.0958 -2.0628 -2.0628 -1.3324 -1.3324 -1.2889 -1.2889 -1.0915 -1.0915 -0.6245 -0.6245 -0.2358 -0.2358 0.0064 0.0064 0.2689 0.2689 0.4272 0.4272 0.4661 0.4661 0.8621 0.8621 4.4338 4.4338 4.7627 4.7627 4.8530 4.8530 5.0689 5.0689 5.8582 5.8582 12.0101 12.0101 13.0215 13.0215 13.3319 13.3319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4442-0.5822 ( 3286 PWs) bands (ev): -20.0556 -20.0556 -19.6789 -19.6789 -19.5006 -19.5006 -18.8689 -18.8689 -18.8510 -18.8510 -4.8142 -4.8142 -2.5561 -2.5561 -2.3577 -2.3577 -1.9783 -1.9783 -1.8495 -1.8495 -1.6528 -1.6528 -1.3592 -1.3592 -1.0926 -1.0926 -0.8313 -0.8313 -0.1249 -0.1249 0.0429 0.0429 0.1673 0.1673 0.4981 0.4981 0.5323 0.5323 1.0362 1.0362 4.4361 4.4361 4.7598 4.7598 4.8406 4.8406 4.9529 4.9529 5.9774 5.9774 12.1939 12.1939 13.3956 13.3956 13.6718 13.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.1805 0.1805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3012-0.1938 ( 3295 PWs) bands (ev): -20.2735 -20.2735 -19.6238 -19.6238 -19.4323 -19.4323 -18.8716 -18.8716 -18.8066 -18.8066 -4.5127 -4.5127 -2.7479 -2.7479 -2.4458 -2.4458 -2.1390 -2.1390 -1.8442 -1.8442 -1.5232 -1.5232 -1.2885 -1.2885 -0.8597 -0.8597 -0.8108 -0.8108 -0.1765 -0.1765 -0.0180 -0.0180 0.3556 0.3556 0.5550 0.5550 0.6674 0.6674 0.9311 0.9311 4.4660 4.4660 4.7517 4.7517 4.8462 4.8462 5.0775 5.0775 5.8973 5.8973 10.4373 10.4373 12.9250 12.9250 14.1390 14.1390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3012 0.0150 ( 3316 PWs) bands (ev): -20.4046 -20.4046 -19.6545 -19.6545 -19.3273 -19.3273 -18.8856 -18.8856 -18.8031 -18.8031 -4.0288 -4.0288 -3.0061 -3.0061 -2.6332 -2.6332 -2.2923 -2.2923 -1.6184 -1.6184 -1.3091 -1.3091 -1.1367 -1.1367 -0.8079 -0.8079 -0.5055 -0.5055 -0.3177 -0.3177 -0.0249 -0.0249 0.3765 0.3765 0.4407 0.4407 0.6441 0.6441 0.7605 0.7605 4.4683 4.4683 4.7275 4.7275 4.8814 4.8814 5.2631 5.2631 5.7673 5.7673 10.1664 10.1664 12.0198 12.0198 13.4825 13.4825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9769 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3012 0.2239 ( 3317 PWs) bands (ev): -20.4677 -20.4677 -19.6494 -19.6494 -19.2925 -19.2925 -18.8998 -18.8998 -18.8092 -18.8092 -3.6281 -3.6281 -3.0653 -3.0653 -2.9174 -2.9174 -2.3118 -2.3118 -1.3519 -1.3519 -1.1242 -1.1242 -1.0746 -1.0746 -0.8825 -0.8825 -0.4496 -0.4496 -0.1489 -0.1489 -0.1254 -0.1254 0.2134 0.2134 0.3206 0.3206 0.6220 0.6220 0.6708 0.6708 4.4480 4.4480 4.7051 4.7051 4.9148 4.9148 5.4063 5.4063 5.6348 5.6348 10.4130 10.4130 11.4763 11.4763 12.9959 12.9959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7841 0.7841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3012 0.4327 ( 3320 PWs) bands (ev): -20.4505 -20.4505 -19.5889 -19.5889 -19.3383 -19.3383 -18.9066 -18.9066 -18.8295 -18.8295 -3.8019 -3.8019 -3.0006 -3.0006 -2.6846 -2.6846 -2.2279 -2.2279 -1.6971 -1.6971 -1.1557 -1.1557 -0.9581 -0.9581 -0.8486 -0.8486 -0.3369 -0.3369 -0.2339 -0.2339 -0.1412 -0.1412 0.2682 0.2682 0.3232 0.3232 0.5047 0.5047 0.6500 0.6500 4.4357 4.4357 4.7077 4.7077 4.9187 4.9187 5.3571 5.3571 5.5881 5.5881 10.9042 10.9042 11.6474 11.6474 12.8354 12.8354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7313 0.7313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3012-1.0291 ( 3316 PWs) bands (ev): -20.3510 -20.3510 -19.5245 -19.5245 -19.4215 -19.4215 -18.9107 -18.9107 -18.8555 -18.8555 -4.2883 -4.2883 -2.6143 -2.6143 -2.4446 -2.4446 -2.2292 -2.2292 -1.9345 -1.9345 -1.1880 -1.1880 -1.0458 -1.0458 -0.9844 -0.9844 -0.4964 -0.4964 -0.2284 -0.2284 -0.1361 -0.1361 0.2161 0.2161 0.4486 0.4486 0.5222 0.5222 0.6638 0.6638 4.4354 4.4354 4.7362 4.7362 4.8882 4.8882 5.2223 5.2223 5.7032 5.7032 11.3853 11.3853 12.5395 12.5395 13.0528 13.0528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9623 0.9623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3012-0.8203 ( 3310 PWs) bands (ev): -20.1905 -20.1905 -19.6013 -19.6013 -19.4358 -19.4358 -18.9137 -18.9137 -18.8549 -18.8549 -4.6741 -4.6741 -2.4027 -2.4027 -2.3596 -2.3596 -2.0979 -2.0979 -1.9161 -1.9161 -1.3659 -1.3659 -1.3028 -1.3028 -1.2030 -1.2030 -0.6137 -0.6137 -0.3919 -0.3919 0.0522 0.0522 0.2863 0.2863 0.3736 0.3736 0.5827 0.5827 0.8731 0.8731 4.4232 4.4232 4.7658 4.7658 4.8446 4.8446 5.0551 5.0551 5.8799 5.8799 12.0633 12.0633 13.1138 13.1138 13.6674 13.6674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3012-0.6115 ( 3293 PWs) bands (ev): -20.0436 -20.0436 -19.7234 -19.7234 -19.4539 -19.4539 -18.8912 -18.8912 -18.8394 -18.8394 -4.8718 -4.8718 -2.4590 -2.4590 -2.1831 -2.1831 -2.0360 -2.0360 -1.8535 -1.8535 -1.6191 -1.6191 -1.3673 -1.3673 -1.3224 -1.3224 -0.8238 -0.8238 -0.3265 -0.3265 0.0982 0.0982 0.2387 0.2387 0.4743 0.4743 0.6837 0.6837 1.0213 1.0213 4.4175 4.4175 4.7620 4.7620 4.8295 4.8295 4.9474 4.9474 5.9814 5.9814 12.0896 12.0896 13.4337 13.4337 13.9185 13.9185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.2489 0.2489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3012-0.4026 ( 3285 PWs) bands (ev): -20.1066 -20.1066 -19.6740 -19.6740 -19.4843 -19.4843 -18.8704 -18.8704 -18.8210 -18.8210 -4.8261 -4.8261 -2.5256 -2.5256 -2.3242 -2.3242 -2.0753 -2.0753 -1.7239 -1.7239 -1.6261 -1.6261 -1.4723 -1.4723 -1.0997 -1.0997 -0.9291 -0.9291 -0.2049 -0.2049 -0.0062 -0.0062 0.2674 0.2674 0.5681 0.5681 0.6966 0.6966 1.0461 1.0461 4.4402 4.4402 4.7552 4.7552 4.8344 4.8344 4.9675 4.9675 5.9860 5.9860 11.1844 11.1844 13.7864 13.7864 14.3534 14.3538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0702 0.0702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1582-0.0142 ( 3302 PWs) bands (ev): -20.4342 -20.4342 -19.6482 -19.6482 -19.3245 -19.3245 -18.9019 -18.9019 -18.7680 -18.7680 -3.9954 -3.9954 -3.0504 -3.0504 -2.6654 -2.6654 -2.3569 -2.3569 -1.4995 -1.4995 -1.3085 -1.3085 -1.0696 -1.0696 -0.8412 -0.8412 -0.5661 -0.5661 -0.3311 -0.3311 -0.1331 -0.1331 0.3986 0.3986 0.5125 0.5125 0.6588 0.6588 0.8768 0.8768 4.4599 4.4599 4.7311 4.7311 4.8736 4.8736 5.2968 5.2968 5.8069 5.8069 9.7515 9.7515 11.8983 11.8983 14.2340 14.2340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9868 0.9868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1582 0.1946 ( 3314 PWs) bands (ev): -20.4774 -20.4774 -19.6763 -19.6763 -19.2781 -19.2781 -18.9113 -18.9113 -18.7692 -18.7692 -3.5914 -3.5914 -3.1792 -3.1792 -2.8686 -2.8686 -2.4713 -2.4713 -1.1598 -1.1598 -1.1118 -1.1118 -0.9758 -0.9758 -0.9480 -0.9480 -0.5978 -0.5978 -0.2229 -0.2229 -0.2014 -0.2014 0.2345 0.2345 0.4883 0.4883 0.6095 0.6095 0.7744 0.7744 4.4540 4.4540 4.7178 4.7178 4.9000 4.9000 5.4204 5.4204 5.7349 5.7349 9.9737 9.9737 11.2409 11.2409 13.7739 13.7739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9151 0.9151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1582 0.4035 ( 3313 PWs) bands (ev): -20.4405 -20.4405 -19.6438 -19.6438 -19.3115 -19.3115 -18.9184 -18.9184 -18.7862 -18.7862 -3.8172 -3.8172 -3.0207 -3.0207 -2.8041 -2.8041 -2.3133 -2.3133 -1.5038 -1.5038 -1.0988 -1.0988 -1.0130 -1.0130 -0.8971 -0.8971 -0.4520 -0.4520 -0.2775 -0.2775 -0.2415 -0.2415 0.3434 0.3434 0.4205 0.4205 0.6082 0.6082 0.7052 0.7052 4.4541 4.4541 4.7217 4.7217 4.8998 4.8998 5.3427 5.3427 5.7042 5.7042 10.6022 10.6022 11.1971 11.1971 13.5927 13.5927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9161 0.9161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1582 0.6123 ( 3312 PWs) bands (ev): -20.3301 -20.3301 -19.5788 -19.5788 -19.4025 -19.4025 -18.9255 -18.9255 -18.8111 -18.8111 -4.2960 -4.2960 -2.6985 -2.6985 -2.6481 -2.6481 -2.1458 -2.1458 -1.8169 -1.8169 -1.1958 -1.1958 -1.1450 -1.1450 -0.9260 -0.9260 -0.6073 -0.6073 -0.2628 -0.2628 -0.1256 -0.1256 0.2198 0.2198 0.4466 0.4466 0.6625 0.6625 0.7757 0.7757 4.4489 4.4489 4.7418 4.7418 4.8716 4.8716 5.1811 5.1811 5.7838 5.7838 11.1022 11.1022 12.0921 12.0921 13.6932 13.6932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9886 0.9886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1582-0.8495 ( 3304 PWs) bands (ev): -20.1680 -20.1680 -19.6226 -19.6226 -19.4417 -19.4417 -18.9285 -18.9285 -18.8244 -18.8244 -4.6839 -4.6839 -2.5813 -2.5813 -2.3770 -2.3770 -2.0629 -2.0629 -1.8029 -1.8029 -1.4286 -1.4286 -1.2437 -1.2437 -1.1796 -1.1796 -0.7185 -0.7185 -0.4582 -0.4582 0.0768 0.0768 0.2076 0.2076 0.4351 0.4351 0.7248 0.7248 0.9160 0.9160 4.4245 4.4245 4.7596 4.7596 4.8329 4.8329 5.0330 5.0330 5.9169 5.9169 11.8101 11.8101 13.0346 13.0346 13.7595 13.7595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1582-0.6407 ( 3285 PWs) bands (ev): -20.0363 -20.0363 -19.7461 -19.7461 -19.4321 -19.4321 -18.9138 -18.9138 -18.8204 -18.8204 -4.8754 -4.8754 -2.4791 -2.4791 -2.2964 -2.2964 -1.8755 -1.8755 -1.7748 -1.7748 -1.6135 -1.6135 -1.5104 -1.5104 -1.2610 -1.2610 -0.7968 -0.7968 -0.5897 -0.5897 0.1488 0.1488 0.3554 0.3554 0.3889 0.3889 0.8576 0.8576 0.9916 0.9916 4.4068 4.4068 4.7525 4.7525 4.8162 4.8162 4.9481 4.9481 5.9888 5.9888 12.0181 12.0181 13.0935 13.0935 14.4631 14.4631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.2394 0.2394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1582-0.4319 ( 3288 PWs) bands (ev): -20.1368 -20.1368 -19.6767 -19.6767 -19.4469 -19.4469 -18.8978 -18.8978 -18.8022 -18.8022 -4.8247 -4.8247 -2.5296 -2.5296 -2.2848 -2.2848 -2.0641 -2.0641 -1.6614 -1.6614 -1.5030 -1.5030 -1.4780 -1.4780 -1.2439 -1.2439 -0.9624 -0.9624 -0.4544 -0.4544 0.0632 0.0632 0.3948 0.3948 0.4888 0.4888 0.8665 0.8665 1.0114 1.0114 4.4262 4.4262 4.7527 4.7527 4.8197 4.8197 4.9896 4.9896 5.9829 5.9829 10.9729 10.9729 13.8677 13.8677 14.2813 14.2813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1582-0.2230 ( 3296 PWs) bands (ev): -20.3119 -20.3119 -19.6061 -19.6061 -19.4201 -19.4201 -18.8952 -18.8952 -18.7805 -18.7805 -4.5077 -4.5077 -2.6630 -2.6630 -2.5892 -2.5892 -2.1081 -2.1081 -1.7440 -1.7440 -1.4272 -1.4272 -1.2292 -1.2292 -0.9674 -0.9674 -0.8918 -0.8918 -0.2998 -0.2998 -0.0648 -0.0648 0.4563 0.4563 0.5165 0.5165 0.7876 0.7876 0.9551 0.9551 4.4535 4.4535 4.7493 4.7493 4.8388 4.8388 5.1208 5.1208 5.9055 5.9055 10.1091 10.1091 12.9021 12.9021 14.7327 14.7327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9323 ev ! total energy = -310.31505101 Ry Harris-Foulkes estimate = -310.31505101 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -132.79536053 Ry hartree contribution = 98.43619483 Ry xc contribution = -81.67921048 Ry ewald contribution = -194.27630462 Ry smearing contrib. (-TS) = -0.00037020 Ry convergence has been achieved in 14 iterations Writing output data file AlFeF5.save init_run : 5.92s CPU 6.10s WALL ( 1 calls) electrons : 218.56s CPU 222.04s WALL ( 1 calls) Called by init_run: wfcinit : 5.60s CPU 5.72s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 181.54s CPU 184.63s WALL ( 14 calls) sum_band : 35.99s CPU 36.34s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 0.91s CPU 0.94s WALL ( 15 calls) mix_rho : 0.05s CPU 0.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.40s WALL ( 4089 calls) cegterg : 175.94s CPU 178.21s WALL ( 1974 calls) Called by sum_band: sum_band:bec : 4.77s CPU 5.07s WALL ( 1974 calls) addusdens : 0.72s CPU 0.73s WALL ( 14 calls) Called by *egterg: h_psi : 134.23s CPU 136.08s WALL ( 6283 calls) s_psi : 5.06s CPU 5.13s WALL ( 6283 calls) g_psi : 0.15s CPU 0.17s WALL ( 4168 calls) cdiaghg : 29.37s CPU 29.81s WALL ( 6142 calls) cegterg:over : 3.50s CPU 3.49s WALL ( 4168 calls) cegterg:upda : 2.65s CPU 2.52s WALL ( 4168 calls) cegterg:last : 1.46s CPU 1.40s WALL ( 1974 calls) cdiaghg:chol : 1.78s CPU 1.76s WALL ( 6142 calls) cdiaghg:inve : 0.96s CPU 0.99s WALL ( 6142 calls) cdiaghg:para : 1.67s CPU 1.71s WALL ( 12284 calls) Called by h_psi: h_psi:vloc : 121.26s CPU 122.95s WALL ( 6283 calls) h_psi:vnl : 12.76s CPU 12.91s WALL ( 6283 calls) add_vuspsi : 6.02s CPU 6.09s WALL ( 6283 calls) General routines calbec : 9.22s CPU 9.07s WALL ( 8257 calls) fft : 0.16s CPU 0.14s WALL ( 449 calls) ffts : 0.02s CPU 0.03s WALL ( 116 calls) fftw : 138.69s CPU 140.51s WALL ( 1265260 calls) interpolate : 0.09s CPU 0.07s WALL ( 116 calls) Parallel routines fft_scatter : 49.34s CPU 49.95s WALL ( 1265825 calls) PWSCF : 3m52.00s CPU 3m59.31s WALL This run was terminated on: 19:28:16 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=