Program PWSCF v.5.1.1 starts on 8Oct2015 at 18: 2:13 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 28 9 734 543 98 Max 35 29 10 736 561 102 Sum 1645 1357 433 35277 26569 4857 bravais-lattice index = 14 lattice parameter (alat) = 8.0430 a.u. unit-cell volume = 358.3042 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.043027 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.652155 celldm(5)= -0.201099 celldm(6)= -0.146746 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.146746 0.989174 0.000000 ) a(3) = ( -0.201099 -0.689126 0.696179 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.148352 0.435710 ) b(2) = ( 0.000000 1.010944 1.000703 ) b(3) = ( 0.000000 0.000000 1.436413 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /home/autes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 284 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1596015), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.3192029), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.4788044), wk = 0.0035273 k( 5) = ( 0.0000000 0.0000000 0.6384058), wk = 0.0035273 k( 6) = ( 0.0000000 0.1123271 0.1111892), wk = 0.0035273 k( 7) = ( 0.0000000 0.1123271 0.2707907), wk = 0.0035273 k( 8) = ( 0.0000000 0.1123271 0.4303921), wk = 0.0035273 k( 9) = ( 0.0000000 0.1123271 0.5899936), wk = 0.0035273 k( 10) = ( 0.0000000 0.1123271 0.7495951), wk = 0.0035273 k( 11) = ( 0.0000000 0.1123271 -0.5272166), wk = 0.0035273 k( 12) = ( 0.0000000 0.1123271 -0.3676151), wk = 0.0035273 k( 13) = ( 0.0000000 0.1123271 -0.2080137), wk = 0.0035273 k( 14) = ( 0.0000000 0.1123271 -0.0484122), wk = 0.0035273 k( 15) = ( 0.0000000 0.2246543 0.2223785), wk = 0.0035273 k( 16) = ( 0.0000000 0.2246543 0.3819799), wk = 0.0035273 k( 17) = ( 0.0000000 0.2246543 0.5415814), wk = 0.0035273 k( 18) = ( 0.0000000 0.2246543 0.7011828), wk = 0.0035273 k( 19) = ( 0.0000000 0.2246543 0.8607843), wk = 0.0035273 k( 20) = ( 0.0000000 0.2246543 -0.4160273), wk = 0.0035273 k( 21) = ( 0.0000000 0.2246543 -0.2564259), wk = 0.0035273 k( 22) = ( 0.0000000 0.2246543 -0.0968244), wk = 0.0035273 k( 23) = ( 0.0000000 0.2246543 0.0627770), wk = 0.0035273 k( 24) = ( 0.0000000 0.3369814 0.3335677), wk = 0.0035273 k( 25) = ( 0.0000000 0.3369814 0.4931692), wk = 0.0035273 k( 26) = ( 0.0000000 0.3369814 0.6527706), wk = 0.0035273 k( 27) = ( 0.0000000 0.3369814 0.8123721), wk = 0.0035273 k( 28) = ( 0.0000000 0.3369814 0.9719735), wk = 0.0035273 k( 29) = ( 0.0000000 0.3369814 -0.3048381), wk = 0.0035273 k( 30) = ( 0.0000000 0.3369814 -0.1452366), wk = 0.0035273 k( 31) = ( 0.0000000 0.3369814 0.0143648), wk = 0.0035273 k( 32) = ( 0.0000000 0.3369814 0.1739663), wk = 0.0035273 k( 33) = ( 0.0000000 0.4493086 0.4447570), wk = 0.0035273 k( 34) = ( 0.0000000 0.4493086 0.6043584), wk = 0.0035273 k( 35) = ( 0.0000000 0.4493086 0.7639599), wk = 0.0035273 k( 36) = ( 0.0000000 0.4493086 0.9235613), wk = 0.0035273 k( 37) = ( 0.0000000 0.4493086 1.0831628), wk = 0.0035273 k( 38) = ( 0.0000000 0.4493086 -0.1936488), wk = 0.0035273 k( 39) = ( 0.0000000 0.4493086 -0.0340474), wk = 0.0035273 k( 40) = ( 0.0000000 0.4493086 0.1255541), wk = 0.0035273 k( 41) = ( 0.0000000 0.4493086 0.2851555), wk = 0.0035273 k( 42) = ( 0.1428571 0.0211932 0.0622443), wk = 0.0035273 k( 43) = ( 0.1428571 0.0211932 0.2218457), wk = 0.0035273 k( 44) = ( 0.1428571 0.0211932 0.3814472), wk = 0.0035273 k( 45) = ( 0.1428571 0.0211932 0.5410486), wk = 0.0035273 k( 46) = ( 0.1428571 0.0211932 0.7006501), wk = 0.0035273 k( 47) = ( 0.1428571 0.0211932 -0.5761615), wk = 0.0035273 k( 48) = ( 0.1428571 0.0211932 -0.4165601), wk = 0.0035273 k( 49) = ( 0.1428571 0.0211932 -0.2569586), wk = 0.0035273 k( 50) = ( 0.1428571 0.0211932 -0.0973572), wk = 0.0035273 k( 51) = ( 0.1428571 0.1335203 0.1734335), wk = 0.0035273 k( 52) = ( 0.1428571 0.1335203 0.3330350), wk = 0.0035273 k( 53) = ( 0.1428571 0.1335203 0.4926364), wk = 0.0035273 k( 54) = ( 0.1428571 0.1335203 0.6522379), wk = 0.0035273 k( 55) = ( 0.1428571 0.1335203 0.8118393), wk = 0.0035273 k( 56) = ( 0.1428571 0.1335203 -0.4649723), wk = 0.0035273 k( 57) = ( 0.1428571 0.1335203 -0.3053708), wk = 0.0035273 k( 58) = ( 0.1428571 0.1335203 -0.1457694), wk = 0.0035273 k( 59) = ( 0.1428571 0.1335203 0.0138321), wk = 0.0035273 k( 60) = ( 0.1428571 0.2458475 0.2846228), wk = 0.0035273 k( 61) = ( 0.1428571 0.2458475 0.4442242), wk = 0.0035273 k( 62) = ( 0.1428571 0.2458475 0.6038257), wk = 0.0035273 k( 63) = ( 0.1428571 0.2458475 0.7634271), wk = 0.0035273 k( 64) = ( 0.1428571 0.2458475 0.9230286), wk = 0.0035273 k( 65) = ( 0.1428571 0.2458475 -0.3537831), wk = 0.0035273 k( 66) = ( 0.1428571 0.2458475 -0.1941816), wk = 0.0035273 k( 67) = ( 0.1428571 0.2458475 -0.0345802), wk = 0.0035273 k( 68) = ( 0.1428571 0.2458475 0.1250213), wk = 0.0035273 k( 69) = ( 0.1428571 0.3581746 0.3958120), wk = 0.0035273 k( 70) = ( 0.1428571 0.3581746 0.5554135), wk = 0.0035273 k( 71) = ( 0.1428571 0.3581746 0.7150149), wk = 0.0035273 k( 72) = ( 0.1428571 0.3581746 0.8746164), wk = 0.0035273 k( 73) = ( 0.1428571 0.3581746 1.0342178), wk = 0.0035273 k( 74) = ( 0.1428571 0.3581746 -0.2425938), wk = 0.0035273 k( 75) = ( 0.1428571 0.3581746 -0.0829924), wk = 0.0035273 k( 76) = ( 0.1428571 0.3581746 0.0766091), wk = 0.0035273 k( 77) = ( 0.1428571 0.3581746 0.2362105), wk = 0.0035273 k( 78) = ( 0.1428571 0.4705017 0.5070012), wk = 0.0035273 k( 79) = ( 0.1428571 0.4705017 0.6666027), wk = 0.0035273 k( 80) = ( 0.1428571 0.4705017 0.8262041), wk = 0.0035273 k( 81) = ( 0.1428571 0.4705017 0.9858056), wk = 0.0035273 k( 82) = ( 0.1428571 0.4705017 1.1454071), wk = 0.0035273 k( 83) = ( 0.1428571 0.4705017 -0.1314046), wk = 0.0035273 k( 84) = ( 0.1428571 0.4705017 0.0281969), wk = 0.0035273 k( 85) = ( 0.1428571 0.4705017 0.1877983), wk = 0.0035273 k( 86) = ( 0.1428571 0.4705017 0.3473998), wk = 0.0035273 k( 87) = ( 0.1428571 -0.4281154 -0.3825127), wk = 0.0035273 k( 88) = ( 0.1428571 -0.4281154 -0.2229112), wk = 0.0035273 k( 89) = ( 0.1428571 -0.4281154 -0.0633098), wk = 0.0035273 k( 90) = ( 0.1428571 -0.4281154 0.0962917), wk = 0.0035273 k( 91) = ( 0.1428571 -0.4281154 0.2558931), wk = 0.0035273 k( 92) = ( 0.1428571 -0.4281154 -1.0209185), wk = 0.0035273 k( 93) = ( 0.1428571 -0.4281154 -0.8613171), wk = 0.0035273 k( 94) = ( 0.1428571 -0.4281154 -0.7017156), wk = 0.0035273 k( 95) = ( 0.1428571 -0.4281154 -0.5421141), wk = 0.0035273 k( 96) = ( 0.1428571 -0.3157883 -0.2713235), wk = 0.0035273 k( 97) = ( 0.1428571 -0.3157883 -0.1117220), wk = 0.0035273 k( 98) = ( 0.1428571 -0.3157883 0.0478795), wk = 0.0035273 k( 99) = ( 0.1428571 -0.3157883 0.2074809), wk = 0.0035273 k( 100) = ( 0.1428571 -0.3157883 0.3670824), wk = 0.0035273 k( 101) = ( 0.1428571 -0.3157883 -0.9097293), wk = 0.0035273 k( 102) = ( 0.1428571 -0.3157883 -0.7501278), wk = 0.0035273 k( 103) = ( 0.1428571 -0.3157883 -0.5905264), wk = 0.0035273 k( 104) = ( 0.1428571 -0.3157883 -0.4309249), wk = 0.0035273 k( 105) = ( 0.1428571 -0.2034611 -0.1601342), wk = 0.0035273 k( 106) = ( 0.1428571 -0.2034611 -0.0005328), wk = 0.0035273 k( 107) = ( 0.1428571 -0.2034611 0.1590687), wk = 0.0035273 k( 108) = ( 0.1428571 -0.2034611 0.3186701), wk = 0.0035273 k( 109) = ( 0.1428571 -0.2034611 0.4782716), wk = 0.0035273 k( 110) = ( 0.1428571 -0.2034611 -0.7985400), wk = 0.0035273 k( 111) = ( 0.1428571 -0.2034611 -0.6389386), wk = 0.0035273 k( 112) = ( 0.1428571 -0.2034611 -0.4793371), wk = 0.0035273 k( 113) = ( 0.1428571 -0.2034611 -0.3197357), wk = 0.0035273 k( 114) = ( 0.1428571 -0.0911340 -0.0489450), wk = 0.0035273 k( 115) = ( 0.1428571 -0.0911340 0.1106565), wk = 0.0035273 k( 116) = ( 0.1428571 -0.0911340 0.2702579), wk = 0.0035273 k( 117) = ( 0.1428571 -0.0911340 0.4298594), wk = 0.0035273 k( 118) = ( 0.1428571 -0.0911340 0.5894608), wk = 0.0035273 k( 119) = ( 0.1428571 -0.0911340 -0.6873508), wk = 0.0035273 k( 120) = ( 0.1428571 -0.0911340 -0.5277493), wk = 0.0035273 k( 121) = ( 0.1428571 -0.0911340 -0.3681479), wk = 0.0035273 k( 122) = ( 0.1428571 -0.0911340 -0.2085464), wk = 0.0035273 k( 123) = ( 0.2857143 0.0423863 0.1244885), wk = 0.0035273 k( 124) = ( 0.2857143 0.0423863 0.2840900), wk = 0.0035273 k( 125) = ( 0.2857143 0.0423863 0.4436915), wk = 0.0035273 k( 126) = ( 0.2857143 0.0423863 0.6032929), wk = 0.0035273 k( 127) = ( 0.2857143 0.0423863 0.7628944), wk = 0.0035273 k( 128) = ( 0.2857143 0.0423863 -0.5139173), wk = 0.0035273 k( 129) = ( 0.2857143 0.0423863 -0.3543158), wk = 0.0035273 k( 130) = ( 0.2857143 0.0423863 -0.1947144), wk = 0.0035273 k( 131) = ( 0.2857143 0.0423863 -0.0351129), wk = 0.0035273 k( 132) = ( 0.2857143 0.1547135 0.2356778), wk = 0.0035273 k( 133) = ( 0.2857143 0.1547135 0.3952792), wk = 0.0035273 k( 134) = ( 0.2857143 0.1547135 0.5548807), wk = 0.0035273 k( 135) = ( 0.2857143 0.1547135 0.7144821), wk = 0.0035273 k( 136) = ( 0.2857143 0.1547135 0.8740836), wk = 0.0035273 k( 137) = ( 0.2857143 0.1547135 -0.4027280), wk = 0.0035273 k( 138) = ( 0.2857143 0.1547135 -0.2431266), wk = 0.0035273 k( 139) = ( 0.2857143 0.1547135 -0.0835251), wk = 0.0035273 k( 140) = ( 0.2857143 0.1547135 0.0760763), wk = 0.0035273 k( 141) = ( 0.2857143 0.2670406 0.3468670), wk = 0.0035273 k( 142) = ( 0.2857143 0.2670406 0.5064685), wk = 0.0035273 k( 143) = ( 0.2857143 0.2670406 0.6660699), wk = 0.0035273 k( 144) = ( 0.2857143 0.2670406 0.8256714), wk = 0.0035273 k( 145) = ( 0.2857143 0.2670406 0.9852728), wk = 0.0035273 k( 146) = ( 0.2857143 0.2670406 -0.2915388), wk = 0.0035273 k( 147) = ( 0.2857143 0.2670406 -0.1319373), wk = 0.0035273 k( 148) = ( 0.2857143 0.2670406 0.0276641), wk = 0.0035273 k( 149) = ( 0.2857143 0.2670406 0.1872656), wk = 0.0035273 k( 150) = ( 0.2857143 0.3793678 0.4580563), wk = 0.0035273 k( 151) = ( 0.2857143 0.3793678 0.6176577), wk = 0.0035273 k( 152) = ( 0.2857143 0.3793678 0.7772592), wk = 0.0035273 k( 153) = ( 0.2857143 0.3793678 0.9368606), wk = 0.0035273 k( 154) = ( 0.2857143 0.3793678 1.0964621), wk = 0.0035273 k( 155) = ( 0.2857143 0.3793678 -0.1803495), wk = 0.0035273 k( 156) = ( 0.2857143 0.3793678 -0.0207481), wk = 0.0035273 k( 157) = ( 0.2857143 0.3793678 0.1388534), wk = 0.0035273 k( 158) = ( 0.2857143 0.3793678 0.2984548), wk = 0.0035273 k( 159) = ( 0.2857143 0.4916949 0.5692455), wk = 0.0035273 k( 160) = ( 0.2857143 0.4916949 0.7288470), wk = 0.0035273 k( 161) = ( 0.2857143 0.4916949 0.8884484), wk = 0.0035273 k( 162) = ( 0.2857143 0.4916949 1.0480499), wk = 0.0035273 k( 163) = ( 0.2857143 0.4916949 1.2076513), wk = 0.0035273 k( 164) = ( 0.2857143 0.4916949 -0.0691603), wk = 0.0035273 k( 165) = ( 0.2857143 0.4916949 0.0904412), wk = 0.0035273 k( 166) = ( 0.2857143 0.4916949 0.2500426), wk = 0.0035273 k( 167) = ( 0.2857143 0.4916949 0.4096441), wk = 0.0035273 k( 168) = ( 0.2857143 -0.4069222 -0.3202684), wk = 0.0035273 k( 169) = ( 0.2857143 -0.4069222 -0.1606670), wk = 0.0035273 k( 170) = ( 0.2857143 -0.4069222 -0.0010655), wk = 0.0035273 k( 171) = ( 0.2857143 -0.4069222 0.1585359), wk = 0.0035273 k( 172) = ( 0.2857143 -0.4069222 0.3181374), wk = 0.0035273 k( 173) = ( 0.2857143 -0.4069222 -0.9586742), wk = 0.0035273 k( 174) = ( 0.2857143 -0.4069222 -0.7990728), wk = 0.0035273 k( 175) = ( 0.2857143 -0.4069222 -0.6394713), wk = 0.0035273 k( 176) = ( 0.2857143 -0.4069222 -0.4798699), wk = 0.0035273 k( 177) = ( 0.2857143 -0.2945951 -0.2090792), wk = 0.0035273 k( 178) = ( 0.2857143 -0.2945951 -0.0494777), wk = 0.0035273 k( 179) = ( 0.2857143 -0.2945951 0.1101237), wk = 0.0035273 k( 180) = ( 0.2857143 -0.2945951 0.2697252), wk = 0.0035273 k( 181) = ( 0.2857143 -0.2945951 0.4293266), wk = 0.0035273 k( 182) = ( 0.2857143 -0.2945951 -0.8474850), wk = 0.0035273 k( 183) = ( 0.2857143 -0.2945951 -0.6878835), wk = 0.0035273 k( 184) = ( 0.2857143 -0.2945951 -0.5282821), wk = 0.0035273 k( 185) = ( 0.2857143 -0.2945951 -0.3686806), wk = 0.0035273 k( 186) = ( 0.2857143 -0.1822679 -0.0978899), wk = 0.0035273 k( 187) = ( 0.2857143 -0.1822679 0.0617115), wk = 0.0035273 k( 188) = ( 0.2857143 -0.1822679 0.2213130), wk = 0.0035273 k( 189) = ( 0.2857143 -0.1822679 0.3809144), wk = 0.0035273 k( 190) = ( 0.2857143 -0.1822679 0.5405159), wk = 0.0035273 k( 191) = ( 0.2857143 -0.1822679 -0.7362958), wk = 0.0035273 k( 192) = ( 0.2857143 -0.1822679 -0.5766943), wk = 0.0035273 k( 193) = ( 0.2857143 -0.1822679 -0.4170928), wk = 0.0035273 k( 194) = ( 0.2857143 -0.1822679 -0.2574914), wk = 0.0035273 k( 195) = ( 0.2857143 -0.0699408 0.0132993), wk = 0.0035273 k( 196) = ( 0.2857143 -0.0699408 0.1729008), wk = 0.0035273 k( 197) = ( 0.2857143 -0.0699408 0.3325022), wk = 0.0035273 k( 198) = ( 0.2857143 -0.0699408 0.4921037), wk = 0.0035273 k( 199) = ( 0.2857143 -0.0699408 0.6517051), wk = 0.0035273 k( 200) = ( 0.2857143 -0.0699408 -0.6251065), wk = 0.0035273 k( 201) = ( 0.2857143 -0.0699408 -0.4655051), wk = 0.0035273 k( 202) = ( 0.2857143 -0.0699408 -0.3059036), wk = 0.0035273 k( 203) = ( 0.2857143 -0.0699408 -0.1463022), wk = 0.0035273 k( 204) = ( 0.4285714 0.0635795 0.1867328), wk = 0.0035273 k( 205) = ( 0.4285714 0.0635795 0.3463343), wk = 0.0035273 k( 206) = ( 0.4285714 0.0635795 0.5059357), wk = 0.0035273 k( 207) = ( 0.4285714 0.0635795 0.6655372), wk = 0.0035273 k( 208) = ( 0.4285714 0.0635795 0.8251386), wk = 0.0035273 k( 209) = ( 0.4285714 0.0635795 -0.4516730), wk = 0.0035273 k( 210) = ( 0.4285714 0.0635795 -0.2920715), wk = 0.0035273 k( 211) = ( 0.4285714 0.0635795 -0.1324701), wk = 0.0035273 k( 212) = ( 0.4285714 0.0635795 0.0271314), wk = 0.0035273 k( 213) = ( 0.4285714 0.1759067 0.2979221), wk = 0.0035273 k( 214) = ( 0.4285714 0.1759067 0.4575235), wk = 0.0035273 k( 215) = ( 0.4285714 0.1759067 0.6171250), wk = 0.0035273 k( 216) = ( 0.4285714 0.1759067 0.7767264), wk = 0.0035273 k( 217) = ( 0.4285714 0.1759067 0.9363279), wk = 0.0035273 k( 218) = ( 0.4285714 0.1759067 -0.3404838), wk = 0.0035273 k( 219) = ( 0.4285714 0.1759067 -0.1808823), wk = 0.0035273 k( 220) = ( 0.4285714 0.1759067 -0.0212808), wk = 0.0035273 k( 221) = ( 0.4285714 0.1759067 0.1383206), wk = 0.0035273 k( 222) = ( 0.4285714 0.2882338 0.4091113), wk = 0.0035273 k( 223) = ( 0.4285714 0.2882338 0.5687128), wk = 0.0035273 k( 224) = ( 0.4285714 0.2882338 0.7283142), wk = 0.0035273 k( 225) = ( 0.4285714 0.2882338 0.8879157), wk = 0.0035273 k( 226) = ( 0.4285714 0.2882338 1.0475171), wk = 0.0035273 k( 227) = ( 0.4285714 0.2882338 -0.2292945), wk = 0.0035273 k( 228) = ( 0.4285714 0.2882338 -0.0696931), wk = 0.0035273 k( 229) = ( 0.4285714 0.2882338 0.0899084), wk = 0.0035273 k( 230) = ( 0.4285714 0.2882338 0.2495098), wk = 0.0035273 k( 231) = ( 0.4285714 0.4005609 0.5203005), wk = 0.0035273 k( 232) = ( 0.4285714 0.4005609 0.6799020), wk = 0.0035273 k( 233) = ( 0.4285714 0.4005609 0.8395034), wk = 0.0035273 k( 234) = ( 0.4285714 0.4005609 0.9991049), wk = 0.0035273 k( 235) = ( 0.4285714 0.4005609 1.1587064), wk = 0.0035273 k( 236) = ( 0.4285714 0.4005609 -0.1181053), wk = 0.0035273 k( 237) = ( 0.4285714 0.4005609 0.0414962), wk = 0.0035273 k( 238) = ( 0.4285714 0.4005609 0.2010976), wk = 0.0035273 k( 239) = ( 0.4285714 0.4005609 0.3606991), wk = 0.0035273 k( 240) = ( 0.4285714 0.5128881 0.6314898), wk = 0.0035273 k( 241) = ( 0.4285714 0.5128881 0.7910912), wk = 0.0035273 k( 242) = ( 0.4285714 0.5128881 0.9506927), wk = 0.0035273 k( 243) = ( 0.4285714 0.5128881 1.1102941), wk = 0.0035273 k( 244) = ( 0.4285714 0.5128881 1.2698956), wk = 0.0035273 k( 245) = ( 0.4285714 0.5128881 -0.0069160), wk = 0.0035273 k( 246) = ( 0.4285714 0.5128881 0.1526854), wk = 0.0035273 k( 247) = ( 0.4285714 0.5128881 0.3122869), wk = 0.0035273 k( 248) = ( 0.4285714 0.5128881 0.4718883), wk = 0.0035273 k( 249) = ( 0.4285714 -0.3857291 -0.2580242), wk = 0.0035273 k( 250) = ( 0.4285714 -0.3857291 -0.0984227), wk = 0.0035273 k( 251) = ( 0.4285714 -0.3857291 0.0611788), wk = 0.0035273 k( 252) = ( 0.4285714 -0.3857291 0.2207802), wk = 0.0035273 k( 253) = ( 0.4285714 -0.3857291 0.3803817), wk = 0.0035273 k( 254) = ( 0.4285714 -0.3857291 -0.8964300), wk = 0.0035273 k( 255) = ( 0.4285714 -0.3857291 -0.7368285), wk = 0.0035273 k( 256) = ( 0.4285714 -0.3857291 -0.5772271), wk = 0.0035273 k( 257) = ( 0.4285714 -0.3857291 -0.4176256), wk = 0.0035273 k( 258) = ( 0.4285714 -0.2734019 -0.1468349), wk = 0.0035273 k( 259) = ( 0.4285714 -0.2734019 0.0127665), wk = 0.0035273 k( 260) = ( 0.4285714 -0.2734019 0.1723680), wk = 0.0035273 k( 261) = ( 0.4285714 -0.2734019 0.3319695), wk = 0.0035273 k( 262) = ( 0.4285714 -0.2734019 0.4915709), wk = 0.0035273 k( 263) = ( 0.4285714 -0.2734019 -0.7852407), wk = 0.0035273 k( 264) = ( 0.4285714 -0.2734019 -0.6256393), wk = 0.0035273 k( 265) = ( 0.4285714 -0.2734019 -0.4660378), wk = 0.0035273 k( 266) = ( 0.4285714 -0.2734019 -0.3064364), wk = 0.0035273 k( 267) = ( 0.4285714 -0.1610748 -0.0356457), wk = 0.0035273 k( 268) = ( 0.4285714 -0.1610748 0.1239558), wk = 0.0035273 k( 269) = ( 0.4285714 -0.1610748 0.2835572), wk = 0.0035273 k( 270) = ( 0.4285714 -0.1610748 0.4431587), wk = 0.0035273 k( 271) = ( 0.4285714 -0.1610748 0.6027601), wk = 0.0035273 k( 272) = ( 0.4285714 -0.1610748 -0.6740515), wk = 0.0035273 k( 273) = ( 0.4285714 -0.1610748 -0.5144500), wk = 0.0035273 k( 274) = ( 0.4285714 -0.1610748 -0.3548486), wk = 0.0035273 k( 275) = ( 0.4285714 -0.1610748 -0.1952471), wk = 0.0035273 k( 276) = ( 0.4285714 -0.0487476 0.0755436), wk = 0.0035273 k( 277) = ( 0.4285714 -0.0487476 0.2351450), wk = 0.0035273 k( 278) = ( 0.4285714 -0.0487476 0.3947465), wk = 0.0035273 k( 279) = ( 0.4285714 -0.0487476 0.5543479), wk = 0.0035273 k( 280) = ( 0.4285714 -0.0487476 0.7139494), wk = 0.0035273 k( 281) = ( 0.4285714 -0.0487476 -0.5628622), wk = 0.0035273 k( 282) = ( 0.4285714 -0.0487476 -0.4032608), wk = 0.0035273 k( 283) = ( 0.4285714 -0.0487476 -0.2436593), wk = 0.0035273 k( 284) = ( 0.4285714 -0.0487476 -0.0840579), wk = 0.0035273 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0035273 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0035273 k( 6) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0035273 k( 7) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0035273 k( 8) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0035273 k( 9) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0035273 k( 10) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0035273 k( 11) = ( 0.0000000 0.1111111 -0.4444444), wk = 0.0035273 k( 12) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0035273 k( 13) = ( 0.0000000 0.1111111 -0.2222222), wk = 0.0035273 k( 14) = ( 0.0000000 0.1111111 -0.1111111), wk = 0.0035273 k( 15) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0035273 k( 16) = ( 0.0000000 0.2222222 0.1111111), wk = 0.0035273 k( 17) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0035273 k( 18) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0035273 k( 19) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0035273 k( 20) = ( 0.0000000 0.2222222 -0.4444444), wk = 0.0035273 k( 21) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0035273 k( 22) = ( 0.0000000 0.2222222 -0.2222222), wk = 0.0035273 k( 23) = ( 0.0000000 0.2222222 -0.1111111), wk = 0.0035273 k( 24) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0035273 k( 25) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0035273 k( 26) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0035273 k( 27) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0035273 k( 28) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0035273 k( 29) = ( 0.0000000 0.3333333 -0.4444444), wk = 0.0035273 k( 30) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0035273 k( 31) = ( 0.0000000 0.3333333 -0.2222222), wk = 0.0035273 k( 32) = ( 0.0000000 0.3333333 -0.1111111), wk = 0.0035273 k( 33) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0035273 k( 34) = ( 0.0000000 0.4444444 0.1111111), wk = 0.0035273 k( 35) = ( 0.0000000 0.4444444 0.2222222), wk = 0.0035273 k( 36) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0035273 k( 37) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0035273 k( 38) = ( 0.0000000 0.4444444 -0.4444444), wk = 0.0035273 k( 39) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0035273 k( 40) = ( 0.0000000 0.4444444 -0.2222222), wk = 0.0035273 k( 41) = ( 0.0000000 0.4444444 -0.1111111), wk = 0.0035273 k( 42) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0035273 k( 43) = ( 0.1428571 0.0000000 0.1111111), wk = 0.0035273 k( 44) = ( 0.1428571 0.0000000 0.2222222), wk = 0.0035273 k( 45) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0035273 k( 46) = ( 0.1428571 0.0000000 0.4444444), wk = 0.0035273 k( 47) = ( 0.1428571 0.0000000 -0.4444444), wk = 0.0035273 k( 48) = ( 0.1428571 0.0000000 -0.3333333), wk = 0.0035273 k( 49) = ( 0.1428571 0.0000000 -0.2222222), wk = 0.0035273 k( 50) = ( 0.1428571 0.0000000 -0.1111111), wk = 0.0035273 k( 51) = ( 0.1428571 0.1111111 -0.0000000), wk = 0.0035273 k( 52) = ( 0.1428571 0.1111111 0.1111111), wk = 0.0035273 k( 53) = ( 0.1428571 0.1111111 0.2222222), wk = 0.0035273 k( 54) = ( 0.1428571 0.1111111 0.3333333), wk = 0.0035273 k( 55) = ( 0.1428571 0.1111111 0.4444444), wk = 0.0035273 k( 56) = ( 0.1428571 0.1111111 -0.4444444), wk = 0.0035273 k( 57) = ( 0.1428571 0.1111111 -0.3333333), wk = 0.0035273 k( 58) = ( 0.1428571 0.1111111 -0.2222222), wk = 0.0035273 k( 59) = ( 0.1428571 0.1111111 -0.1111111), wk = 0.0035273 k( 60) = ( 0.1428571 0.2222222 0.0000000), wk = 0.0035273 k( 61) = ( 0.1428571 0.2222222 0.1111111), wk = 0.0035273 k( 62) = ( 0.1428571 0.2222222 0.2222222), wk = 0.0035273 k( 63) = ( 0.1428571 0.2222222 0.3333333), wk = 0.0035273 k( 64) = ( 0.1428571 0.2222222 0.4444444), wk = 0.0035273 k( 65) = ( 0.1428571 0.2222222 -0.4444444), wk = 0.0035273 k( 66) = ( 0.1428571 0.2222222 -0.3333333), wk = 0.0035273 k( 67) = ( 0.1428571 0.2222222 -0.2222222), wk = 0.0035273 k( 68) = ( 0.1428571 0.2222222 -0.1111111), wk = 0.0035273 k( 69) = ( 0.1428571 0.3333333 -0.0000000), wk = 0.0035273 k( 70) = ( 0.1428571 0.3333333 0.1111111), wk = 0.0035273 k( 71) = ( 0.1428571 0.3333333 0.2222222), wk = 0.0035273 k( 72) = ( 0.1428571 0.3333333 0.3333333), wk = 0.0035273 k( 73) = ( 0.1428571 0.3333333 0.4444444), wk = 0.0035273 k( 74) = ( 0.1428571 0.3333333 -0.4444444), wk = 0.0035273 k( 75) = ( 0.1428571 0.3333333 -0.3333333), wk = 0.0035273 k( 76) = ( 0.1428571 0.3333333 -0.2222222), wk = 0.0035273 k( 77) = ( 0.1428571 0.3333333 -0.1111111), wk = 0.0035273 k( 78) = ( 0.1428571 0.4444444 0.0000000), wk = 0.0035273 k( 79) = ( 0.1428571 0.4444444 0.1111111), wk = 0.0035273 k( 80) = ( 0.1428571 0.4444444 0.2222222), wk = 0.0035273 k( 81) = ( 0.1428571 0.4444444 0.3333333), wk = 0.0035273 k( 82) = ( 0.1428571 0.4444444 0.4444444), wk = 0.0035273 k( 83) = ( 0.1428571 0.4444444 -0.4444444), wk = 0.0035273 k( 84) = ( 0.1428571 0.4444444 -0.3333333), wk = 0.0035273 k( 85) = ( 0.1428571 0.4444444 -0.2222222), wk = 0.0035273 k( 86) = ( 0.1428571 0.4444444 -0.1111111), wk = 0.0035273 k( 87) = ( 0.1428571 -0.4444444 0.0000000), wk = 0.0035273 k( 88) = ( 0.1428571 -0.4444444 0.1111111), wk = 0.0035273 k( 89) = ( 0.1428571 -0.4444444 0.2222222), wk = 0.0035273 k( 90) = ( 0.1428571 -0.4444444 0.3333333), wk = 0.0035273 k( 91) = ( 0.1428571 -0.4444444 0.4444444), wk = 0.0035273 k( 92) = ( 0.1428571 -0.4444444 -0.4444444), wk = 0.0035273 k( 93) = ( 0.1428571 -0.4444444 -0.3333333), wk = 0.0035273 k( 94) = ( 0.1428571 -0.4444444 -0.2222222), wk = 0.0035273 k( 95) = ( 0.1428571 -0.4444444 -0.1111111), wk = 0.0035273 k( 96) = ( 0.1428571 -0.3333333 0.0000000), wk = 0.0035273 k( 97) = ( 0.1428571 -0.3333333 0.1111111), wk = 0.0035273 k( 98) = ( 0.1428571 -0.3333333 0.2222222), wk = 0.0035273 k( 99) = ( 0.1428571 -0.3333333 0.3333333), wk = 0.0035273 k( 100) = ( 0.1428571 -0.3333333 0.4444444), wk = 0.0035273 k( 101) = ( 0.1428571 -0.3333333 -0.4444444), wk = 0.0035273 k( 102) = ( 0.1428571 -0.3333333 -0.3333333), wk = 0.0035273 k( 103) = ( 0.1428571 -0.3333333 -0.2222222), wk = 0.0035273 k( 104) = ( 0.1428571 -0.3333333 -0.1111111), wk = 0.0035273 k( 105) = ( 0.1428571 -0.2222222 0.0000000), wk = 0.0035273 k( 106) = ( 0.1428571 -0.2222222 0.1111111), wk = 0.0035273 k( 107) = ( 0.1428571 -0.2222222 0.2222222), wk = 0.0035273 k( 108) = ( 0.1428571 -0.2222222 0.3333333), wk = 0.0035273 k( 109) = ( 0.1428571 -0.2222222 0.4444444), wk = 0.0035273 k( 110) = ( 0.1428571 -0.2222222 -0.4444444), wk = 0.0035273 k( 111) = ( 0.1428571 -0.2222222 -0.3333333), wk = 0.0035273 k( 112) = ( 0.1428571 -0.2222222 -0.2222222), wk = 0.0035273 k( 113) = ( 0.1428571 -0.2222222 -0.1111111), wk = 0.0035273 k( 114) = ( 0.1428571 -0.1111111 0.0000000), wk = 0.0035273 k( 115) = ( 0.1428571 -0.1111111 0.1111111), wk = 0.0035273 k( 116) = ( 0.1428571 -0.1111111 0.2222222), wk = 0.0035273 k( 117) = ( 0.1428571 -0.1111111 0.3333333), wk = 0.0035273 k( 118) = ( 0.1428571 -0.1111111 0.4444444), wk = 0.0035273 k( 119) = ( 0.1428571 -0.1111111 -0.4444444), wk = 0.0035273 k( 120) = ( 0.1428571 -0.1111111 -0.3333333), wk = 0.0035273 k( 121) = ( 0.1428571 -0.1111111 -0.2222222), wk = 0.0035273 k( 122) = ( 0.1428571 -0.1111111 -0.1111111), wk = 0.0035273 k( 123) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0035273 k( 124) = ( 0.2857143 0.0000000 0.1111111), wk = 0.0035273 k( 125) = ( 0.2857143 0.0000000 0.2222222), wk = 0.0035273 k( 126) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0035273 k( 127) = ( 0.2857143 0.0000000 0.4444444), wk = 0.0035273 k( 128) = ( 0.2857143 0.0000000 -0.4444444), wk = 0.0035273 k( 129) = ( 0.2857143 0.0000000 -0.3333333), wk = 0.0035273 k( 130) = ( 0.2857143 0.0000000 -0.2222222), wk = 0.0035273 k( 131) = ( 0.2857143 0.0000000 -0.1111111), wk = 0.0035273 k( 132) = ( 0.2857143 0.1111111 0.0000000), wk = 0.0035273 k( 133) = ( 0.2857143 0.1111111 0.1111111), wk = 0.0035273 k( 134) = ( 0.2857143 0.1111111 0.2222222), wk = 0.0035273 k( 135) = ( 0.2857143 0.1111111 0.3333333), wk = 0.0035273 k( 136) = ( 0.2857143 0.1111111 0.4444444), wk = 0.0035273 k( 137) = ( 0.2857143 0.1111111 -0.4444444), wk = 0.0035273 k( 138) = ( 0.2857143 0.1111111 -0.3333333), wk = 0.0035273 k( 139) = ( 0.2857143 0.1111111 -0.2222222), wk = 0.0035273 k( 140) = ( 0.2857143 0.1111111 -0.1111111), wk = 0.0035273 k( 141) = ( 0.2857143 0.2222222 -0.0000000), wk = 0.0035273 k( 142) = ( 0.2857143 0.2222222 0.1111111), wk = 0.0035273 k( 143) = ( 0.2857143 0.2222222 0.2222222), wk = 0.0035273 k( 144) = ( 0.2857143 0.2222222 0.3333333), wk = 0.0035273 k( 145) = ( 0.2857143 0.2222222 0.4444444), wk = 0.0035273 k( 146) = ( 0.2857143 0.2222222 -0.4444444), wk = 0.0035273 k( 147) = ( 0.2857143 0.2222222 -0.3333333), wk = 0.0035273 k( 148) = ( 0.2857143 0.2222222 -0.2222222), wk = 0.0035273 k( 149) = ( 0.2857143 0.2222222 -0.1111111), wk = 0.0035273 k( 150) = ( 0.2857143 0.3333333 0.0000000), wk = 0.0035273 k( 151) = ( 0.2857143 0.3333333 0.1111111), wk = 0.0035273 k( 152) = ( 0.2857143 0.3333333 0.2222222), wk = 0.0035273 k( 153) = ( 0.2857143 0.3333333 0.3333333), wk = 0.0035273 k( 154) = ( 0.2857143 0.3333333 0.4444444), wk = 0.0035273 k( 155) = ( 0.2857143 0.3333333 -0.4444444), wk = 0.0035273 k( 156) = ( 0.2857143 0.3333333 -0.3333333), wk = 0.0035273 k( 157) = ( 0.2857143 0.3333333 -0.2222222), wk = 0.0035273 k( 158) = ( 0.2857143 0.3333333 -0.1111111), wk = 0.0035273 k( 159) = ( 0.2857143 0.4444444 0.0000000), wk = 0.0035273 k( 160) = ( 0.2857143 0.4444444 0.1111111), wk = 0.0035273 k( 161) = ( 0.2857143 0.4444444 0.2222222), wk = 0.0035273 k( 162) = ( 0.2857143 0.4444444 0.3333333), wk = 0.0035273 k( 163) = ( 0.2857143 0.4444444 0.4444444), wk = 0.0035273 k( 164) = ( 0.2857143 0.4444444 -0.4444444), wk = 0.0035273 k( 165) = ( 0.2857143 0.4444444 -0.3333333), wk = 0.0035273 k( 166) = ( 0.2857143 0.4444444 -0.2222222), wk = 0.0035273 k( 167) = ( 0.2857143 0.4444444 -0.1111111), wk = 0.0035273 k( 168) = ( 0.2857143 -0.4444444 0.0000000), wk = 0.0035273 k( 169) = ( 0.2857143 -0.4444444 0.1111111), wk = 0.0035273 k( 170) = ( 0.2857143 -0.4444444 0.2222222), wk = 0.0035273 k( 171) = ( 0.2857143 -0.4444444 0.3333333), wk = 0.0035273 k( 172) = ( 0.2857143 -0.4444444 0.4444444), wk = 0.0035273 k( 173) = ( 0.2857143 -0.4444444 -0.4444444), wk = 0.0035273 k( 174) = ( 0.2857143 -0.4444444 -0.3333333), wk = 0.0035273 k( 175) = ( 0.2857143 -0.4444444 -0.2222222), wk = 0.0035273 k( 176) = ( 0.2857143 -0.4444444 -0.1111111), wk = 0.0035273 k( 177) = ( 0.2857143 -0.3333333 0.0000000), wk = 0.0035273 k( 178) = ( 0.2857143 -0.3333333 0.1111111), wk = 0.0035273 k( 179) = ( 0.2857143 -0.3333333 0.2222222), wk = 0.0035273 k( 180) = ( 0.2857143 -0.3333333 0.3333333), wk = 0.0035273 k( 181) = ( 0.2857143 -0.3333333 0.4444444), wk = 0.0035273 k( 182) = ( 0.2857143 -0.3333333 -0.4444444), wk = 0.0035273 k( 183) = ( 0.2857143 -0.3333333 -0.3333333), wk = 0.0035273 k( 184) = ( 0.2857143 -0.3333333 -0.2222222), wk = 0.0035273 k( 185) = ( 0.2857143 -0.3333333 -0.1111111), wk = 0.0035273 k( 186) = ( 0.2857143 -0.2222222 0.0000000), wk = 0.0035273 k( 187) = ( 0.2857143 -0.2222222 0.1111111), wk = 0.0035273 k( 188) = ( 0.2857143 -0.2222222 0.2222222), wk = 0.0035273 k( 189) = ( 0.2857143 -0.2222222 0.3333333), wk = 0.0035273 k( 190) = ( 0.2857143 -0.2222222 0.4444444), wk = 0.0035273 k( 191) = ( 0.2857143 -0.2222222 -0.4444444), wk = 0.0035273 k( 192) = ( 0.2857143 -0.2222222 -0.3333333), wk = 0.0035273 k( 193) = ( 0.2857143 -0.2222222 -0.2222222), wk = 0.0035273 k( 194) = ( 0.2857143 -0.2222222 -0.1111111), wk = 0.0035273 k( 195) = ( 0.2857143 -0.1111111 0.0000000), wk = 0.0035273 k( 196) = ( 0.2857143 -0.1111111 0.1111111), wk = 0.0035273 k( 197) = ( 0.2857143 -0.1111111 0.2222222), wk = 0.0035273 k( 198) = ( 0.2857143 -0.1111111 0.3333333), wk = 0.0035273 k( 199) = ( 0.2857143 -0.1111111 0.4444444), wk = 0.0035273 k( 200) = ( 0.2857143 -0.1111111 -0.4444444), wk = 0.0035273 k( 201) = ( 0.2857143 -0.1111111 -0.3333333), wk = 0.0035273 k( 202) = ( 0.2857143 -0.1111111 -0.2222222), wk = 0.0035273 k( 203) = ( 0.2857143 -0.1111111 -0.1111111), wk = 0.0035273 k( 204) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0035273 k( 205) = ( 0.4285714 0.0000000 0.1111111), wk = 0.0035273 k( 206) = ( 0.4285714 0.0000000 0.2222222), wk = 0.0035273 k( 207) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0035273 k( 208) = ( 0.4285714 0.0000000 0.4444444), wk = 0.0035273 k( 209) = ( 0.4285714 0.0000000 -0.4444444), wk = 0.0035273 k( 210) = ( 0.4285714 0.0000000 -0.3333333), wk = 0.0035273 k( 211) = ( 0.4285714 0.0000000 -0.2222222), wk = 0.0035273 k( 212) = ( 0.4285714 0.0000000 -0.1111111), wk = 0.0035273 k( 213) = ( 0.4285714 0.1111111 0.0000000), wk = 0.0035273 k( 214) = ( 0.4285714 0.1111111 0.1111111), wk = 0.0035273 k( 215) = ( 0.4285714 0.1111111 0.2222222), wk = 0.0035273 k( 216) = ( 0.4285714 0.1111111 0.3333333), wk = 0.0035273 k( 217) = ( 0.4285714 0.1111111 0.4444444), wk = 0.0035273 k( 218) = ( 0.4285714 0.1111111 -0.4444444), wk = 0.0035273 k( 219) = ( 0.4285714 0.1111111 -0.3333333), wk = 0.0035273 k( 220) = ( 0.4285714 0.1111111 -0.2222222), wk = 0.0035273 k( 221) = ( 0.4285714 0.1111111 -0.1111111), wk = 0.0035273 k( 222) = ( 0.4285714 0.2222222 0.0000000), wk = 0.0035273 k( 223) = ( 0.4285714 0.2222222 0.1111111), wk = 0.0035273 k( 224) = ( 0.4285714 0.2222222 0.2222222), wk = 0.0035273 k( 225) = ( 0.4285714 0.2222222 0.3333333), wk = 0.0035273 k( 226) = ( 0.4285714 0.2222222 0.4444444), wk = 0.0035273 k( 227) = ( 0.4285714 0.2222222 -0.4444444), wk = 0.0035273 k( 228) = ( 0.4285714 0.2222222 -0.3333333), wk = 0.0035273 k( 229) = ( 0.4285714 0.2222222 -0.2222222), wk = 0.0035273 k( 230) = ( 0.4285714 0.2222222 -0.1111111), wk = 0.0035273 k( 231) = ( 0.4285714 0.3333333 -0.0000000), wk = 0.0035273 k( 232) = ( 0.4285714 0.3333333 0.1111111), wk = 0.0035273 k( 233) = ( 0.4285714 0.3333333 0.2222222), wk = 0.0035273 k( 234) = ( 0.4285714 0.3333333 0.3333333), wk = 0.0035273 k( 235) = ( 0.4285714 0.3333333 0.4444444), wk = 0.0035273 k( 236) = ( 0.4285714 0.3333333 -0.4444444), wk = 0.0035273 k( 237) = ( 0.4285714 0.3333333 -0.3333333), wk = 0.0035273 k( 238) = ( 0.4285714 0.3333333 -0.2222222), wk = 0.0035273 k( 239) = ( 0.4285714 0.3333333 -0.1111111), wk = 0.0035273 k( 240) = ( 0.4285714 0.4444444 -0.0000000), wk = 0.0035273 k( 241) = ( 0.4285714 0.4444444 0.1111111), wk = 0.0035273 k( 242) = ( 0.4285714 0.4444444 0.2222222), wk = 0.0035273 k( 243) = ( 0.4285714 0.4444444 0.3333333), wk = 0.0035273 k( 244) = ( 0.4285714 0.4444444 0.4444444), wk = 0.0035273 k( 245) = ( 0.4285714 0.4444444 -0.4444444), wk = 0.0035273 k( 246) = ( 0.4285714 0.4444444 -0.3333333), wk = 0.0035273 k( 247) = ( 0.4285714 0.4444444 -0.2222222), wk = 0.0035273 k( 248) = ( 0.4285714 0.4444444 -0.1111111), wk = 0.0035273 k( 249) = ( 0.4285714 -0.4444444 0.0000000), wk = 0.0035273 k( 250) = ( 0.4285714 -0.4444444 0.1111111), wk = 0.0035273 k( 251) = ( 0.4285714 -0.4444444 0.2222222), wk = 0.0035273 k( 252) = ( 0.4285714 -0.4444444 0.3333333), wk = 0.0035273 k( 253) = ( 0.4285714 -0.4444444 0.4444444), wk = 0.0035273 k( 254) = ( 0.4285714 -0.4444444 -0.4444444), wk = 0.0035273 k( 255) = ( 0.4285714 -0.4444444 -0.3333333), wk = 0.0035273 k( 256) = ( 0.4285714 -0.4444444 -0.2222222), wk = 0.0035273 k( 257) = ( 0.4285714 -0.4444444 -0.1111111), wk = 0.0035273 k( 258) = ( 0.4285714 -0.3333333 0.0000000), wk = 0.0035273 k( 259) = ( 0.4285714 -0.3333333 0.1111111), wk = 0.0035273 k( 260) = ( 0.4285714 -0.3333333 0.2222222), wk = 0.0035273 k( 261) = ( 0.4285714 -0.3333333 0.3333333), wk = 0.0035273 k( 262) = ( 0.4285714 -0.3333333 0.4444444), wk = 0.0035273 k( 263) = ( 0.4285714 -0.3333333 -0.4444444), wk = 0.0035273 k( 264) = ( 0.4285714 -0.3333333 -0.3333333), wk = 0.0035273 k( 265) = ( 0.4285714 -0.3333333 -0.2222222), wk = 0.0035273 k( 266) = ( 0.4285714 -0.3333333 -0.1111111), wk = 0.0035273 k( 267) = ( 0.4285714 -0.2222222 0.0000000), wk = 0.0035273 k( 268) = ( 0.4285714 -0.2222222 0.1111111), wk = 0.0035273 k( 269) = ( 0.4285714 -0.2222222 0.2222222), wk = 0.0035273 k( 270) = ( 0.4285714 -0.2222222 0.3333333), wk = 0.0035273 k( 271) = ( 0.4285714 -0.2222222 0.4444444), wk = 0.0035273 k( 272) = ( 0.4285714 -0.2222222 -0.4444444), wk = 0.0035273 k( 273) = ( 0.4285714 -0.2222222 -0.3333333), wk = 0.0035273 k( 274) = ( 0.4285714 -0.2222222 -0.2222222), wk = 0.0035273 k( 275) = ( 0.4285714 -0.2222222 -0.1111111), wk = 0.0035273 k( 276) = ( 0.4285714 -0.1111111 -0.0000000), wk = 0.0035273 k( 277) = ( 0.4285714 -0.1111111 0.1111111), wk = 0.0035273 k( 278) = ( 0.4285714 -0.1111111 0.2222222), wk = 0.0035273 k( 279) = ( 0.4285714 -0.1111111 0.3333333), wk = 0.0035273 k( 280) = ( 0.4285714 -0.1111111 0.4444444), wk = 0.0035273 k( 281) = ( 0.4285714 -0.1111111 -0.4444444), wk = 0.0035273 k( 282) = ( 0.4285714 -0.1111111 -0.3333333), wk = 0.0035273 k( 283) = ( 0.4285714 -0.1111111 -0.2222222), wk = 0.0035273 k( 284) = ( 0.4285714 -0.1111111 -0.1111111), wk = 0.0035273 Dense grid: 35277 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 26569 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 150, 34) NL pseudopotentials 0.06 Mb ( 75, 56) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 735) G-vector shells 0.01 Mb ( 694) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 150, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.06 Mb ( 56, 2, 34) Arrays for rho mixing 0.28 Mb ( 2304, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 25.99370, renormalised to 26.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 63.1 secs per-process dynamical memory: 42.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 117.6 secs total energy = -182.51567845 Ry Harris-Foulkes estimate = -182.68059239 Ry estimated scf accuracy < 0.43444781 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 1.5 total cpu time spent up to now is 149.8 secs total energy = -182.52170409 Ry Harris-Foulkes estimate = -182.55341702 Ry estimated scf accuracy < 0.07951993 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.06E-04, avg # of iterations = 3.4 total cpu time spent up to now is 191.8 secs total energy = -182.54792191 Ry Harris-Foulkes estimate = -182.56681299 Ry estimated scf accuracy < 0.03780611 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 3.3 total cpu time spent up to now is 232.2 secs total energy = -182.55324814 Ry Harris-Foulkes estimate = -182.56344996 Ry estimated scf accuracy < 0.02115883 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.14E-05, avg # of iterations = 3.6 total cpu time spent up to now is 266.5 secs total energy = -182.55808744 Ry Harris-Foulkes estimate = -182.55872041 Ry estimated scf accuracy < 0.00236839 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.11E-06, avg # of iterations = 3.6 total cpu time spent up to now is 304.3 secs total energy = -182.55860701 Ry Harris-Foulkes estimate = -182.55883234 Ry estimated scf accuracy < 0.00061561 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 3.4 total cpu time spent up to now is 340.0 secs total energy = -182.55874963 Ry Harris-Foulkes estimate = -182.55874899 Ry estimated scf accuracy < 0.00001704 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.55E-08, avg # of iterations = 3.6 total cpu time spent up to now is 382.2 secs total energy = -182.55876819 Ry Harris-Foulkes estimate = -182.55876999 Ry estimated scf accuracy < 0.00000771 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.97E-08, avg # of iterations = 1.0 total cpu time spent up to now is 408.1 secs total energy = -182.55876754 Ry Harris-Foulkes estimate = -182.55876853 Ry estimated scf accuracy < 0.00000247 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.48E-09, avg # of iterations = 3.1 total cpu time spent up to now is 451.7 secs total energy = -182.55876867 Ry Harris-Foulkes estimate = -182.55876884 Ry estimated scf accuracy < 0.00000055 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 1.0 total cpu time spent up to now is 477.5 secs total energy = -182.55876859 Ry Harris-Foulkes estimate = -182.55876869 Ry estimated scf accuracy < 0.00000018 Ry iteration # 12 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.93E-10, avg # of iterations = 3.7 total cpu time spent up to now is 521.5 secs total energy = -182.55876869 Ry Harris-Foulkes estimate = -182.55876873 Ry estimated scf accuracy < 0.00000013 Ry iteration # 13 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.07E-10, avg # of iterations = 1.0 total cpu time spent up to now is 547.9 secs total energy = -182.55876868 Ry Harris-Foulkes estimate = -182.55876869 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 2.7 total cpu time spent up to now is 583.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3317 PWs) bands (ev): -47.4761 -47.4761 -22.6510 -22.6510 -19.5285 -19.5285 -19.3615 -19.3615 -19.3326 -19.3326 -17.8325 -17.8325 -7.5654 -7.5654 -4.6829 -4.6829 -4.2791 -4.2791 -4.1339 -4.1339 -0.0147 -0.0147 0.7901 0.7901 1.7312 1.7312 5.2507 5.2507 8.1768 8.1768 12.9509 12.9509 14.2154 14.2154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1596 ( 3322 PWs) bands (ev): -47.4759 -47.4759 -22.6438 -22.6438 -19.5280 -19.5256 -19.3596 -19.3579 -19.3363 -19.3324 -17.8454 -17.8450 -7.5442 -7.5441 -4.7581 -4.7540 -4.3087 -4.2986 -4.1044 -4.0928 -0.0562 -0.0559 0.7518 0.7540 1.8020 1.8063 5.1963 5.1974 8.4119 8.4139 12.9775 12.9816 14.0651 14.0670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3192 ( 3329 PWs) bands (ev): -47.4754 -47.4754 -22.6239 -22.6237 -19.5306 -19.5248 -19.3602 -19.3582 -19.3413 -19.3343 -17.8657 -17.8652 -7.5003 -7.5002 -4.8690 -4.8643 -4.4199 -4.4173 -4.0270 -4.0194 -0.1804 -0.1799 0.6995 0.7022 1.9662 1.9720 5.0918 5.0932 9.0422 9.0452 12.9699 12.9771 13.8352 13.8385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4788 ( 3320 PWs) bands (ev): -47.4749 -47.4749 -22.5977 -22.5975 -19.5417 -19.5340 -19.3757 -19.3710 -19.3421 -19.3369 -17.8673 -17.8667 -7.4680 -7.4680 -4.9450 -4.9413 -4.5160 -4.5142 -4.0094 -4.0044 -0.3549 -0.3538 0.7001 0.7026 2.1340 2.1387 5.0169 5.0180 9.8954 9.8984 12.8205 12.8264 13.1293 13.1319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6384 ( 3320 PWs) bands (ev): -47.4745 -47.4745 -22.5785 -22.5784 -19.5531 -19.5494 -19.3892 -19.3864 -19.3416 -19.3397 -17.8561 -17.8558 -7.4572 -7.4571 -4.9893 -4.9878 -4.5375 -4.5362 -4.0348 -4.0328 -0.4842 -0.4836 0.7278 0.7288 2.2381 2.2399 4.9886 4.9890 10.7023 10.7042 12.4146 12.4156 12.6887 12.6903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1123 0.1112 ( 3329 PWs) bands (ev): -47.4759 -47.4759 -22.6443 -22.6442 -19.5292 -19.5273 -19.3618 -19.3604 -19.3349 -19.3317 -17.8388 -17.8388 -7.5748 -7.5747 -4.6612 -4.6611 -4.3721 -4.3613 -4.1268 -4.1152 -0.0539 -0.0534 0.8205 0.8212 1.7925 1.7934 5.1901 5.1913 8.3666 8.3681 12.7851 12.7857 14.4430 14.4434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1123 0.2708 ( 3336 PWs) bands (ev): -47.4755 -47.4755 -22.6283 -22.6282 -19.5295 -19.5252 -19.3604 -19.3583 -19.3388 -19.3331 -17.8549 -17.8546 -7.5492 -7.5491 -4.7377 -4.7330 -4.4805 -4.4752 -4.0805 -4.0710 -0.1698 -0.1692 0.8208 0.8225 1.9172 1.9205 5.0437 5.0453 8.8928 8.8952 12.7883 12.7917 14.2610 14.2671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1123 0.4304 ( 3320 PWs) bands (ev): -47.4749 -47.4749 -22.6047 -22.6046 -19.5360 -19.5291 -19.3688 -19.3648 -19.3402 -19.3352 -17.8662 -17.8658 -7.5115 -7.5114 -4.8854 -4.8805 -4.5279 -4.5264 -4.0397 -4.0334 -0.3191 -0.3187 0.8018 0.8032 2.0765 2.0799 4.9467 4.9484 9.7000 9.7026 12.7181 12.7229 13.4659 13.4688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1123 0.5900 ( 3319 PWs) bands (ev): -47.4745 -47.4745 -22.5835 -22.5833 -19.5480 -19.5421 -19.3846 -19.3792 -19.3403 -19.3382 -17.8610 -17.8605 -7.4859 -7.4857 -4.9748 -4.9719 -4.5345 -4.5327 -4.0450 -4.0415 -0.4455 -0.4447 0.7877 0.7882 2.2032 2.2045 4.9412 4.9429 10.5623 10.5646 12.5026 12.5043 12.7163 12.7167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1123 0.7496 ( 3321 PWs) bands (ev): -47.4745 -47.4745 -22.5771 -22.5771 -19.5537 -19.5497 -19.3909 -19.3858 -19.3411 -19.3388 -17.8582 -17.8576 -7.4716 -7.4715 -4.9832 -4.9820 -4.5357 -4.5334 -4.0452 -4.0433 -0.4704 -0.4687 0.7455 0.7476 2.2520 2.2540 5.0015 5.0031 10.8658 10.8675 12.2388 12.2412 12.5690 12.5718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1123-0.5272 ( 3316 PWs) bands (ev): -47.4748 -47.4748 -22.5908 -22.5907 -19.5462 -19.5380 -19.3821 -19.3753 -19.3419 -19.3367 -17.8714 -17.8705 -7.4640 -7.4639 -4.9575 -4.9546 -4.5216 -4.5182 -4.0048 -4.0007 -0.3628 -0.3602 0.6688 0.6727 2.1986 2.2037 5.0879 5.0894 10.1672 10.1702 12.4792 12.4826 12.8573 12.8579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1123-0.3676 ( 3318 PWs) bands (ev): -47.4754 -47.4754 -22.6159 -22.6158 -19.5324 -19.5248 -19.3629 -19.3593 -19.3415 -19.3340 -17.8824 -17.8817 -7.4756 -7.4755 -4.9430 -4.9390 -4.4117 -4.4106 -3.9810 -3.9753 -0.1812 -0.1788 0.6124 0.6165 2.0585 2.0653 5.1801 5.1814 9.3080 9.3113 12.6197 12.6257 13.3078 13.3102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1123-0.2080 ( 3329 PWs) bands (ev): -47.4759 -47.4759 -22.6381 -22.6379 -19.5259 -19.5227 -19.3562 -19.3540 -19.3373 -19.3322 -17.8692 -17.8687 -7.5159 -7.5157 -4.8853 -4.8809 -4.2613 -4.2568 -4.0395 -4.0317 -0.0379 -0.0372 0.6442 0.6475 1.8906 1.8972 5.2615 5.2624 8.6157 8.6185 12.7285 12.7346 13.6224 13.6263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1123-0.0484 ( 3330 PWs) bands (ev): -47.4761 -47.4761 -22.6481 -22.6481 -19.5274 -19.5269 -19.3603 -19.3594 -19.3324 -19.3323 -17.8446 -17.8442 -7.5614 -7.5613 -4.7612 -4.7574 -4.1970 -4.1922 -4.1485 -4.1483 0.0001 0.0001 0.7473 0.7496 1.7791 1.7833 5.2812 5.2812 8.2657 8.2670 12.7824 12.7858 13.9326 13.9351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2247 0.2224 ( 3336 PWs) bands (ev): -47.4754 -47.4754 -22.6273 -22.6272 -19.5292 -19.5263 -19.3618 -19.3605 -19.3356 -19.3314 -17.8549 -17.8549 -7.5969 -7.5968 -4.6071 -4.6069 -4.5651 -4.5569 -4.1170 -4.1075 -0.1548 -0.1542 0.9084 0.9094 1.9405 1.9418 5.0612 5.0626 8.8976 8.8996 12.4413 12.4426 14.3930 14.3954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2247 0.3820 ( 3330 PWs) bands (ev): -47.4749 -47.4749 -22.6087 -22.6085 -19.5313 -19.5262 -19.3641 -19.3610 -19.3367 -19.3323 -17.8687 -17.8684 -7.5718 -7.5718 -4.8024 -4.7967 -4.5531 -4.5513 -4.0825 -4.0757 -0.2878 -0.2869 0.9313 0.9325 2.0620 2.0638 4.9208 4.9225 9.6071 9.6092 12.3505 12.3533 13.6973 13.7001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2247 0.5416 ( 3317 PWs) bands (ev): -47.4745 -47.4745 -22.5896 -22.5894 -19.5401 -19.5335 -19.3765 -19.3697 -19.3374 -19.3345 -17.8705 -17.8699 -7.5433 -7.5431 -4.9369 -4.9330 -4.5382 -4.5354 -4.0666 -4.0620 -0.3908 -0.3895 0.9067 0.9078 2.1740 2.1746 4.8966 4.8990 10.4515 10.4535 12.1255 12.1280 13.0367 13.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2247 0.7012 ( 3312 PWs) bands (ev): -47.4745 -47.4745 -22.5800 -22.5799 -19.5492 -19.5430 -19.3876 -19.3793 -19.3388 -19.3360 -17.8662 -17.8654 -7.5212 -7.5210 -4.9596 -4.9573 -4.5344 -4.5314 -4.0650 -4.0622 -0.4160 -0.4139 0.8357 0.8383 2.2401 2.2420 4.9805 4.9833 11.0156 11.0179 11.8240 11.8256 12.6350 12.6369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2247 0.8608 ( 3318 PWs) bands (ev): -47.4748 -47.4748 -22.5874 -22.5873 -19.5475 -19.5388 -19.3849 -19.3759 -19.3399 -19.3349 -17.8767 -17.8755 -7.5003 -7.5001 -4.9340 -4.9311 -4.5296 -4.5248 -4.0247 -4.0215 -0.3294 -0.3261 0.7163 0.7206 2.2340 2.2387 5.1214 5.1241 10.5125 10.5154 11.7737 11.7754 12.8789 12.8806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2247-0.4160 ( 3318 PWs) bands (ev): -47.4753 -47.4753 -22.6082 -22.6081 -19.5344 -19.5252 -19.3673 -19.3608 -19.3395 -19.3326 -17.8973 -17.8962 -7.4876 -7.4875 -4.9538 -4.9506 -4.4304 -4.4271 -3.9677 -3.9633 -0.1608 -0.1569 0.5980 0.6031 2.1454 2.1517 5.2621 5.2642 9.6692 9.6725 11.7653 11.7676 13.2385 13.2403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2247-0.2564 ( 3329 PWs) bands (ev): -47.4758 -47.4758 -22.6296 -22.6295 -19.5241 -19.5195 -19.3534 -19.3503 -19.3369 -19.3306 -17.8995 -17.8988 -7.5048 -7.5048 -4.9609 -4.9572 -4.2778 -4.2771 -3.9670 -3.9618 -0.0073 -0.0051 0.5666 0.5704 2.0074 2.0141 5.3556 5.3567 8.9481 8.9512 11.8887 11.8912 13.4372 13.4386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2247-0.0968 ( 3329 PWs) bands (ev): -47.4760 -47.4760 -22.6409 -22.6408 -19.5240 -19.5232 -19.3561 -19.3549 -19.3314 -19.3311 -17.8752 -17.8746 -7.5518 -7.5517 -4.8774 -4.8735 -4.1864 -4.1863 -4.0612 -4.0564 0.0366 0.0367 0.6619 0.6647 1.8927 1.8983 5.3604 5.3605 8.5227 8.5250 12.1680 12.1709 13.5766 13.5804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2247 0.0628 ( 3332 PWs) bands (ev): -47.4759 -47.4759 -22.6392 -22.6392 -19.5289 -19.5268 -19.3623 -19.3604 -19.3333 -19.3303 -17.8528 -17.8524 -7.5926 -7.5925 -4.7281 -4.7246 -4.3152 -4.3069 -4.1214 -4.1115 -0.0304 -0.0303 0.8101 0.8117 1.8668 1.8700 5.2460 5.2469 8.5018 8.5037 12.4045 12.4068 13.9362 13.9414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3370 0.3336 ( 3327 PWs) bands (ev): -47.4749 -47.4749 -22.6077 -22.6076 -19.5291 -19.5264 -19.3625 -19.3623 -19.3330 -19.3301 -17.8734 -17.8734 -7.6195 -7.6194 -4.7669 -4.7622 -4.5465 -4.5465 -4.1176 -4.1121 -0.2701 -0.2696 1.0226 1.0234 2.0947 2.0957 4.9521 4.9531 9.6655 9.6673 11.9752 11.9768 13.7048 13.7076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3370 0.4932 ( 3329 PWs) bands (ev): -47.4745 -47.4745 -22.5941 -22.5939 -19.5326 -19.5281 -19.3683 -19.3634 -19.3333 -19.3306 -17.8803 -17.8799 -7.6012 -7.6010 -4.9016 -4.8982 -4.5295 -4.5268 -4.0975 -4.0934 -0.3564 -0.3555 1.0347 1.0357 2.1709 2.1712 4.8847 4.8864 10.4142 10.4156 11.6794 11.6815 13.2478 13.2507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3370 0.6528 ( 3320 PWs) bands (ev): -47.4745 -47.4745 -22.5857 -22.5856 -19.5409 -19.5346 -19.3795 -19.3708 -19.3352 -19.3325 -17.8765 -17.8756 -7.5816 -7.5813 -4.9239 -4.9213 -4.5384 -4.5347 -4.0835 -4.0803 -0.3669 -0.3653 0.9662 0.9682 2.2194 2.2209 4.9517 4.9546 11.0917 11.0936 11.2840 11.2858 12.9412 12.9439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3370 0.8124 ( 3322 PWs) bands (ev): -47.4748 -47.4748 -22.5890 -22.5889 -19.5444 -19.5360 -19.3829 -19.3730 -19.3367 -19.3324 -17.8806 -17.8794 -7.5576 -7.5573 -4.8869 -4.8835 -4.5438 -4.5385 -4.0488 -4.0466 -0.2843 -0.2815 0.8250 0.8285 2.2289 2.2323 5.1138 5.1171 10.7801 10.7826 11.2022 11.2038 13.0143 13.0170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3370 0.9720 ( 3317 PWs) bands (ev): -47.4753 -47.4753 -22.6043 -22.6042 -19.5355 -19.5258 -19.3706 -19.3623 -19.3366 -19.3306 -17.9034 -17.9021 -7.5284 -7.5282 -4.9205 -4.9176 -4.4509 -4.4464 -3.9828 -3.9802 -0.1284 -0.1246 0.6558 0.6604 2.1872 2.1919 5.3012 5.3039 10.0845 10.0872 10.9697 10.9713 13.3687 13.3721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3370-0.3048 ( 3321 PWs) bands (ev): -47.4757 -47.4757 -22.6224 -22.6223 -19.5233 -19.5174 -19.3531 -19.3490 -19.3349 -19.3284 -17.9220 -17.9213 -7.5162 -7.5161 -4.9788 -4.9765 -4.3067 -4.3048 -3.9365 -3.9333 0.0238 0.0269 0.5508 0.5546 2.1012 2.1062 5.4344 5.4359 9.3817 9.3844 10.9669 10.9679 13.4818 13.4836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3370-0.1452 ( 3320 PWs) bands (ev): -47.4759 -47.4759 -22.6325 -22.6324 -19.5199 -19.5192 -19.3508 -19.3499 -19.3299 -19.3294 -17.9103 -17.9097 -7.5426 -7.5425 -4.9539 -4.9512 -4.2274 -4.2274 -3.9675 -3.9638 0.0764 0.0765 0.5891 0.5910 2.0147 2.0192 5.4538 5.4539 8.9209 8.9234 11.2642 11.2648 13.4870 13.4891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3370 0.0144 ( 3326 PWs) bands (ev): -47.4758 -47.4758 -22.6309 -22.6309 -19.5276 -19.5238 -19.3610 -19.3577 -19.3320 -19.3286 -17.8807 -17.8799 -7.5908 -7.5907 -4.8334 -4.8302 -4.2932 -4.2914 -4.0523 -4.0475 0.0033 0.0040 0.7477 0.7491 1.9805 1.9838 5.3382 5.3394 8.8157 8.8180 11.7495 11.7513 13.5154 13.5206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3370 0.1740 ( 3327 PWs) bands (ev): -47.4754 -47.4754 -22.6211 -22.6211 -19.5304 -19.5271 -19.3652 -19.3623 -19.3331 -19.3298 -17.8661 -17.8657 -7.6214 -7.6213 -4.6937 -4.6897 -4.4915 -4.4889 -4.1092 -4.1027 -0.1352 -0.1349 0.9211 0.9216 2.0166 2.0184 5.1344 5.1358 9.0874 9.0896 12.0506 12.0526 13.8198 13.8247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4493 0.4448 ( 3331 PWs) bands (ev): -47.4745 -47.4745 -22.5948 -22.5948 -19.5287 -19.5276 -19.3637 -19.3636 -19.3300 -19.3291 -17.8856 -17.8856 -7.6328 -7.6328 -4.8919 -4.8904 -4.5079 -4.5079 -4.1213 -4.1195 -0.3442 -0.3440 1.1042 1.1044 2.1865 2.1869 4.9022 4.9025 10.5171 10.5183 11.3461 11.3474 13.2630 13.2641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4493 0.6044 ( 3322 PWs) bands (ev): -47.4745 -47.4745 -22.5915 -22.5914 -19.5327 -19.5289 -19.3700 -19.3646 -19.3313 -19.3297 -17.8842 -17.8837 -7.6251 -7.6249 -4.8990 -4.8975 -4.5219 -4.5187 -4.1092 -4.1068 -0.3458 -0.3450 1.0756 1.0765 2.2031 2.2038 4.9269 4.9287 10.8064 10.8076 11.1738 11.1751 13.2044 13.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4493 0.7640 ( 3317 PWs) bands (ev): -47.4748 -47.4748 -22.5949 -22.5948 -19.5381 -19.5316 -19.3766 -19.3682 -19.3334 -19.3304 -17.8814 -17.8804 -7.6094 -7.6091 -4.8307 -4.8268 -4.5541 -4.5485 -4.0759 -4.0735 -0.2605 -0.2588 0.9493 0.9513 2.1953 2.1970 5.0767 5.0796 10.3454 10.3472 11.4067 11.4088 13.2700 13.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4493 0.9236 ( 3314 PWs) bands (ev): -47.4753 -47.4753 -22.6061 -22.6061 -19.5350 -19.5265 -19.3712 -19.3631 -19.3338 -19.3292 -17.8978 -17.8966 -7.5775 -7.5772 -4.8617 -4.8585 -4.4658 -4.4611 -4.0119 -4.0104 -0.1100 -0.1073 0.7590 0.7619 2.1693 2.1717 5.2865 5.2893 9.9751 9.9770 10.9464 10.9481 13.4615 13.4676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4493 1.0832 ( 3317 PWs) bands (ev): -47.4757 -47.4757 -22.6199 -22.6199 -19.5239 -19.5176 -19.3552 -19.3505 -19.3326 -19.3270 -17.9261 -17.9252 -7.5426 -7.5425 -4.9576 -4.9564 -4.3203 -4.3179 -3.9433 -3.9423 0.0399 0.0428 0.5916 0.5946 2.1311 2.1334 5.4609 5.4626 9.7011 9.7024 10.4258 10.4269 13.5677 13.5710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4493-0.1936 ( 3311 PWs) bands (ev): -47.4759 -47.4759 -22.6270 -22.6270 -19.5171 -19.5168 -19.3471 -19.3469 -19.3283 -19.3281 -17.9334 -17.9331 -7.5374 -7.5374 -4.9857 -4.9847 -4.2537 -4.2537 -3.9258 -3.9245 0.1015 0.1015 0.5511 0.5518 2.0953 2.0970 5.5168 5.5168 9.4006 9.4022 10.4588 10.4594 13.5569 13.5576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4493-0.0340 ( 3322 PWs) bands (ev): -47.4757 -47.4757 -22.6233 -22.6233 -19.5256 -19.5202 -19.3583 -19.3539 -19.3316 -19.3272 -17.9097 -17.9088 -7.5714 -7.5712 -4.9104 -4.9085 -4.3121 -4.3103 -3.9812 -3.9790 0.0316 0.0334 0.6663 0.6680 2.0832 2.0844 5.4232 5.4247 9.2793 9.2814 10.9471 10.9481 13.5015 13.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4493 0.1256 ( 3324 PWs) bands (ev): -47.4753 -47.4753 -22.6128 -22.6128 -19.5330 -19.5271 -19.3691 -19.3631 -19.3325 -19.3289 -17.8831 -17.8822 -7.6135 -7.6132 -4.7856 -4.7819 -4.4711 -4.4674 -4.0582 -4.0549 -0.1160 -0.1147 0.8622 0.8632 2.1041 2.1052 5.2236 5.2258 9.4640 9.4662 11.5320 11.5338 13.4652 13.4715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4493 0.2852 ( 3315 PWs) bands (ev): -47.4748 -47.4748 -22.6022 -22.6022 -19.5318 -19.5282 -19.3686 -19.3641 -19.3316 -19.3296 -17.8785 -17.8781 -7.6336 -7.6334 -4.7875 -4.7837 -4.5428 -4.5389 -4.1105 -4.1070 -0.2601 -0.2595 1.0291 1.0295 2.1471 2.1480 5.0164 5.0180 9.9126 9.9144 11.6821 11.6836 13.6347 13.6375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0212 0.0622 ( 3331 PWs) bands (ev): -47.4761 -47.4761 -22.6464 -22.6463 -19.5267 -19.5260 -19.3593 -19.3583 -19.3322 -19.3320 -17.8520 -17.8514 -7.5589 -7.5588 -4.7962 -4.7921 -4.1634 -4.1606 -4.1513 -4.1492 0.0090 0.0091 0.7243 0.7269 1.8075 1.8124 5.3000 5.3001 8.3229 8.3246 12.6569 12.6607 13.8136 13.8171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0212 0.2218 ( 3328 PWs) bands (ev): -47.4759 -47.4759 -22.6358 -22.6356 -19.5253 -19.5218 -19.3552 -19.3528 -19.3373 -19.3318 -17.8778 -17.8772 -7.5105 -7.5103 -4.9133 -4.9090 -4.2620 -4.2592 -4.0160 -4.0092 -0.0300 -0.0289 0.6167 0.6201 1.9234 1.9303 5.2872 5.2882 8.6988 8.7017 12.5276 12.5327 13.5384 13.5416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0212 0.3814 ( 3321 PWs) bands (ev): -47.4754 -47.4754 -22.6135 -22.6134 -19.5330 -19.5249 -19.3642 -19.3597 -19.3411 -19.3338 -17.8872 -17.8864 -7.4753 -7.4752 -4.9519 -4.9482 -4.4159 -4.4141 -3.9734 -3.9681 -0.1777 -0.1748 0.6002 0.6047 2.0859 2.0927 5.2062 5.2077 9.4018 9.4052 12.3954 12.3999 13.2527 13.2542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0212 0.5410 ( 3315 PWs) bands (ev): -47.4748 -47.4748 -22.5894 -22.5893 -19.5470 -19.5386 -19.3833 -19.3759 -19.3415 -19.3363 -17.8729 -17.8719 -7.4709 -7.4707 -4.9537 -4.9510 -4.5238 -4.5199 -4.0088 -4.0049 -0.3569 -0.3539 0.6746 0.6787 2.2127 2.2178 5.1021 5.1039 10.2589 10.2619 12.2886 12.2914 12.8466 12.8477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0212 0.7007 ( 3321 PWs) bands (ev): -47.4745 -47.4745 -22.5776 -22.5775 -19.5530 -19.5483 -19.3905 -19.3844 -19.3406 -19.3382 -17.8600 -17.8593 -7.4831 -7.4829 -4.9784 -4.9768 -4.5344 -4.5318 -4.0509 -4.0487 -0.4571 -0.4552 0.7646 0.7670 2.2507 2.2528 4.9979 4.9999 10.9135 10.9154 12.1503 12.1528 12.5545 12.5571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0212-0.5762 ( 3317 PWs) bands (ev): -47.4745 -47.4745 -22.5852 -22.5851 -19.5459 -19.5396 -19.3825 -19.3764 -19.3396 -19.3373 -17.8634 -17.8628 -7.5005 -7.5003 -4.9658 -4.9626 -4.5349 -4.5328 -4.0504 -4.0464 -0.4294 -0.4284 0.8172 0.8179 2.1930 2.1941 4.9263 4.9283 10.5265 10.5288 12.4216 12.4237 12.7963 12.7973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0212-0.4166 ( 3329 PWs) bands (ev): -47.4749 -47.4749 -22.6063 -22.6061 -19.5345 -19.5281 -19.3672 -19.3633 -19.3394 -19.3344 -17.8666 -17.8662 -7.5283 -7.5282 -4.8616 -4.8564 -4.5354 -4.5338 -4.0512 -4.0447 -0.3088 -0.3082 0.8388 0.8400 2.0669 2.0699 4.9335 4.9353 9.6610 9.6635 12.6268 12.6310 13.5528 13.5555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0212-0.2570 ( 3336 PWs) bands (ev): -47.4755 -47.4755 -22.6286 -22.6285 -19.5293 -19.5254 -19.3607 -19.3588 -19.3379 -19.3327 -17.8537 -17.8534 -7.5641 -7.5640 -4.6950 -4.6906 -4.5064 -4.5006 -4.0936 -4.0837 -0.1660 -0.1653 0.8521 0.8535 1.9164 1.9189 5.0417 5.0433 8.8767 8.8790 12.6950 12.6974 14.3306 14.3357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0212-0.0974 ( 3329 PWs) bands (ev): -47.4759 -47.4759 -22.6434 -22.6433 -19.5292 -19.5274 -19.3621 -19.3607 -19.3345 -19.3314 -17.8408 -17.8407 -7.5817 -7.5816 -4.6663 -4.6646 -4.3646 -4.3540 -4.1296 -4.1182 -0.0490 -0.0486 0.8252 0.8261 1.8065 1.8080 5.2004 5.2015 8.3864 8.3879 12.6963 12.6974 14.3832 14.3857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1335 0.1734 ( 3334 PWs) bands (ev): -47.4759 -47.4759 -22.6370 -22.6370 -19.5287 -19.5261 -19.3621 -19.3598 -19.3329 -19.3298 -17.8598 -17.8593 -7.5942 -7.5940 -4.7596 -4.7560 -4.3005 -4.2941 -4.1075 -4.0990 -0.0212 -0.0210 0.7958 0.7975 1.8977 1.9013 5.2704 5.2713 8.5740 8.5760 12.2486 12.2511 13.7689 13.7744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1335 0.3330 ( 3325 PWs) bands (ev): -47.4754 -47.4754 -22.6192 -22.6191 -19.5309 -19.5248 -19.3642 -19.3591 -19.3370 -19.3311 -17.8764 -17.8756 -7.5321 -7.5319 -4.8733 -4.8694 -4.4286 -4.4269 -4.0238 -4.0183 -0.1563 -0.1552 0.7293 0.7313 2.0421 2.0464 5.1609 5.1628 9.2305 9.2334 12.2402 12.2442 13.6374 13.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1335 0.4926 ( 3314 PWs) bands (ev): -47.4748 -47.4748 -22.5963 -22.5962 -19.5426 -19.5337 -19.3798 -19.3706 -19.3380 -19.3333 -17.8714 -17.8703 -7.4856 -7.4855 -4.9574 -4.9538 -4.5149 -4.5107 -4.0201 -4.0160 -0.3250 -0.3231 0.7118 0.7139 2.1801 2.1835 5.0588 5.0615 10.0956 10.0986 12.2581 12.2626 13.1357 13.1375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1335 0.6522 ( 3318 PWs) bands (ev): -47.4745 -47.4745 -22.5805 -22.5804 -19.5543 -19.5461 -19.3929 -19.3823 -19.3377 -19.3354 -17.8574 -17.8563 -7.4690 -7.4688 -5.0134 -5.0110 -4.5163 -4.5127 -4.0587 -4.0567 -0.4396 -0.4378 0.7313 0.7325 2.2562 2.2575 4.9944 4.9977 10.9089 10.9119 12.2724 12.2751 12.4573 12.4585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1335 0.8118 ( 3312 PWs) bands (ev): -47.4745 -47.4745 -22.5821 -22.5820 -19.5524 -19.5441 -19.3910 -19.3806 -19.3375 -19.3352 -17.8585 -17.8575 -7.4755 -7.4753 -5.0065 -5.0038 -4.5203 -4.5167 -4.0574 -4.0549 -0.4345 -0.4329 0.7482 0.7489 2.2448 2.2460 4.9809 4.9841 10.8075 10.8104 12.2974 12.3009 12.5652 12.5654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1335-0.4650 ( 3319 PWs) bands (ev): -47.4749 -47.4749 -22.5997 -22.5996 -19.5396 -19.5315 -19.3761 -19.3679 -19.3375 -19.3329 -17.8705 -17.8696 -7.5055 -7.5053 -4.9276 -4.9235 -4.5219 -4.5181 -4.0306 -4.0261 -0.3163 -0.3150 0.7617 0.7630 2.1513 2.1544 5.0258 5.0283 9.9532 9.9561 12.3271 12.3317 13.3069 13.3087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1335-0.3054 ( 3328 PWs) bands (ev): -47.4754 -47.4754 -22.6221 -22.6220 -19.5303 -19.5254 -19.3636 -19.3596 -19.3362 -19.3310 -17.8688 -17.8682 -7.5601 -7.5599 -4.8075 -4.8033 -4.4457 -4.4437 -4.0581 -4.0516 -0.1541 -0.1536 0.8000 0.8015 2.0083 2.0119 5.1274 5.1291 9.1059 9.1085 12.3176 12.3212 13.8115 13.8171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1335-0.1458 ( 3334 PWs) bands (ev): -47.4759 -47.4759 -22.6383 -22.6383 -19.5299 -19.5280 -19.3638 -19.3622 -19.3324 -19.3298 -17.8510 -17.8507 -7.6153 -7.6152 -4.6819 -4.6791 -4.3381 -4.3294 -4.1388 -4.1287 -0.0241 -0.0239 0.8514 0.8524 1.8739 1.8761 5.2524 5.2533 8.4988 8.5004 12.2931 12.2947 13.9371 13.9419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1335 0.0138 ( 3339 PWs) bands (ev): -47.4761 -47.4761 -22.6437 -22.6437 -19.5307 -19.5302 -19.3650 -19.3645 -19.3300 -19.3299 -17.8439 -17.8437 -7.6314 -7.6313 -4.6509 -4.6495 -4.2657 -4.2642 -4.1718 -4.1718 0.0268 0.0268 0.8567 0.8572 1.8255 1.8264 5.3182 5.3182 8.2998 8.3002 12.2711 12.2717 13.9370 13.9397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2458 0.2846 ( 3321 PWs) bands (ev): -47.4753 -47.4753 -22.6188 -22.6188 -19.5311 -19.5272 -19.3664 -19.3626 -19.3327 -19.3294 -17.8707 -17.8702 -7.6225 -7.6223 -4.7216 -4.7176 -4.4804 -4.4780 -4.0969 -4.0915 -0.1292 -0.1288 0.9108 0.9112 2.0421 2.0438 5.1604 5.1619 9.1768 9.1790 11.9194 11.9215 13.6701 13.6756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2458 0.4442 ( 3316 PWs) bands (ev): -47.4748 -47.4748 -22.6006 -22.6005 -19.5374 -19.5299 -19.3750 -19.3662 -19.3343 -19.3305 -17.8740 -17.8731 -7.5509 -7.5507 -4.8840 -4.8797 -4.5386 -4.5338 -4.0522 -4.0482 -0.2903 -0.2891 0.8477 0.8482 2.1624 2.1640 5.0327 5.0355 9.9979 10.0005 11.9594 11.9627 13.5597 13.5604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2458 0.6038 ( 3315 PWs) bands (ev): -47.4745 -47.4745 -22.5849 -22.5848 -19.5498 -19.5402 -19.3895 -19.3769 -19.3348 -19.3322 -17.8620 -17.8608 -7.4995 -7.4992 -4.9997 -4.9966 -4.5217 -4.5172 -4.0687 -4.0657 -0.4029 -0.4011 0.7893 0.7900 2.2460 2.2465 4.9734 4.9773 10.8708 10.8738 11.9504 11.9540 12.7932 12.7941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2458 0.7634 ( 3322 PWs) bands (ev): -47.4745 -47.4745 -22.5818 -22.5818 -19.5544 -19.5442 -19.3940 -19.3805 -19.3353 -19.3327 -17.8585 -17.8572 -7.4791 -7.4788 -5.0248 -5.0221 -4.5047 -4.5004 -4.0733 -4.0715 -0.4101 -0.4077 0.7392 0.7405 2.2657 2.2667 4.9960 5.0002 11.1178 11.1215 11.9395 11.9429 12.4863 12.4870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2458 0.9230 ( 3319 PWs) bands (ev): -47.4748 -47.4748 -22.5944 -22.5943 -19.5444 -19.5342 -19.3832 -19.3713 -19.3355 -19.3312 -17.8743 -17.8729 -7.4924 -7.4922 -4.9724 -4.9689 -4.5112 -4.5060 -4.0255 -4.0225 -0.3039 -0.3014 0.7075 0.7094 2.2143 2.2165 5.0902 5.0938 10.3549 10.3579 11.7967 11.7999 13.1695 13.1707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2458-0.3538 ( 3319 PWs) bands (ev): -47.4753 -47.4753 -22.6142 -22.6141 -19.5319 -19.5249 -19.3671 -19.3600 -19.3346 -19.3293 -17.8872 -17.8862 -7.5449 -7.5447 -4.8906 -4.8872 -4.4389 -4.4357 -4.0094 -4.0057 -0.1360 -0.1343 0.7271 0.7288 2.1058 2.1085 5.2219 5.2243 9.4888 9.4915 11.6724 11.6749 13.6106 13.6157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2458-0.1942 ( 3321 PWs) bands (ev): -47.4758 -47.4758 -22.6298 -22.6298 -19.5294 -19.5256 -19.3636 -19.3603 -19.3310 -19.3282 -17.8765 -17.8758 -7.6219 -7.6217 -4.7824 -4.7794 -4.3051 -4.3029 -4.0815 -4.0766 0.0108 0.0114 0.8073 0.8081 1.9821 1.9844 5.3421 5.3432 8.8014 8.8034 11.6876 11.6892 13.4370 13.4424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2458-0.0346 ( 3330 PWs) bands (ev): -47.4760 -47.4760 -22.6357 -22.6357 -19.5331 -19.5312 -19.3680 -19.3662 -19.3286 -19.3282 -17.8573 -17.8570 -7.6792 -7.6791 -4.6511 -4.6489 -4.2273 -4.2248 -4.2068 -4.2067 0.0667 0.0668 0.9024 0.9027 1.9085 1.9095 5.3860 5.3860 8.4737 8.4745 11.8023 11.8031 13.3127 13.3161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2458 0.1250 ( 3331 PWs) bands (ev): -47.4758 -47.4758 -22.6316 -22.6315 -19.5326 -19.5315 -19.3677 -19.3667 -19.3300 -19.3285 -17.8564 -17.8563 -7.6783 -7.6782 -4.6036 -4.6024 -4.3694 -4.3615 -4.1726 -4.1640 0.0097 0.0098 0.9433 0.9435 1.9354 1.9363 5.3081 5.3087 8.6144 8.6157 11.8834 11.8839 13.4314 13.4330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3582 0.3958 ( 3314 PWs) bands (ev): -47.4748 -47.4748 -22.6002 -22.6002 -19.5334 -19.5289 -19.3709 -19.3651 -19.3318 -19.3296 -17.8797 -17.8791 -7.6304 -7.6302 -4.7978 -4.7940 -4.5468 -4.5422 -4.1013 -4.0981 -0.2586 -0.2578 1.0139 1.0147 2.1619 2.1629 5.0353 5.0373 10.0189 10.0207 11.6069 11.6086 13.5499 13.5528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3582 0.5554 ( 3320 PWs) bands (ev): -47.4745 -47.4745 -22.5886 -22.5886 -19.5420 -19.5339 -19.3817 -19.3705 -19.3327 -19.3302 -17.8719 -17.8708 -7.5587 -7.5585 -4.9433 -4.9403 -4.5453 -4.5403 -4.0783 -4.0749 -0.3753 -0.3740 0.9185 0.9195 2.2306 2.2311 4.9538 4.9573 10.8577 10.8598 11.4858 11.4885 13.1792 13.1839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3582 0.7150 ( 3320 PWs) bands (ev): -47.4745 -47.4745 -22.5846 -22.5846 -19.5501 -19.5399 -19.3904 -19.3765 -19.3336 -19.3309 -17.8634 -17.8621 -7.5101 -7.5098 -4.9983 -4.9953 -4.5213 -4.5165 -4.0754 -4.0727 -0.3895 -0.3874 0.8031 0.8042 2.2570 2.2576 4.9827 4.9870 11.1424 11.1455 11.5848 11.5879 12.8025 12.8040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3582 0.8746 ( 3316 PWs) bands (ev): -47.4748 -47.4748 -22.5927 -22.5927 -19.5458 -19.5348 -19.3854 -19.3721 -19.3343 -19.3302 -17.8760 -17.8746 -7.4952 -7.4949 -4.9821 -4.9786 -4.5076 -4.5020 -4.0291 -4.0272 -0.2907 -0.2879 0.7016 0.7037 2.2349 2.2358 5.1086 5.1127 10.6576 10.6603 11.3910 11.3937 13.1685 13.1689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3582 1.0342 ( 3309 PWs) bands (ev): -47.4753 -47.4753 -22.6086 -22.6086 -19.5332 -19.5244 -19.3694 -19.3602 -19.3340 -19.3285 -17.9004 -17.8991 -7.5254 -7.5252 -4.9410 -4.9382 -4.4409 -4.4364 -3.9802 -3.9784 -0.1223 -0.1194 0.6627 0.6653 2.1698 2.1707 5.2810 5.2841 9.9648 9.9671 10.9995 11.0014 13.6866 13.6916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3582-0.2426 ( 3319 PWs) bands (ev): -47.4757 -47.4757 -22.6219 -22.6219 -19.5278 -19.5217 -19.3613 -19.3565 -19.3311 -19.3273 -17.9056 -17.9047 -7.6004 -7.6002 -4.8678 -4.8660 -4.3200 -4.3182 -4.0049 -4.0031 0.0389 0.0405 0.7191 0.7207 2.0838 2.0844 5.4269 5.4284 9.2690 9.2710 10.9283 10.9293 13.3959 13.4009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3582-0.0830 ( 3322 PWs) bands (ev): -47.4759 -47.4759 -22.6261 -22.6260 -19.5331 -19.5275 -19.3678 -19.3630 -19.3288 -19.3273 -17.8861 -17.8853 -7.6840 -7.6838 -4.7405 -4.7388 -4.2494 -4.2493 -4.1098 -4.1079 0.1089 0.1089 0.8558 0.8568 2.0159 2.0164 5.4743 5.4743 8.8522 8.8535 11.1373 11.1373 13.0223 13.0270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3582 0.0766 ( 3326 PWs) bands (ev): -47.4757 -47.4757 -22.6218 -22.6218 -19.5362 -19.5336 -19.3718 -19.3695 -19.3294 -19.3285 -17.8695 -17.8691 -7.7244 -7.7242 -4.5992 -4.5976 -4.3636 -4.3598 -4.1753 -4.1703 0.0507 0.0512 0.9982 0.9989 2.0091 2.0099 5.3836 5.3842 8.8624 8.8636 11.4539 11.4544 12.8750 12.8777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3582 0.2362 ( 3330 PWs) bands (ev): -47.4753 -47.4753 -22.6125 -22.6125 -19.5328 -19.5318 -19.3692 -19.3683 -19.3307 -19.3300 -17.8728 -17.8727 -7.6992 -7.6989 -4.5867 -4.5823 -4.5320 -4.5293 -4.1592 -4.1551 -0.0938 -0.0932 1.0544 1.0548 2.0726 2.0737 5.2030 5.2035 9.2961 9.2978 11.6032 11.6036 13.1691 13.1712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4705 0.5070 ( 3317 PWs) bands (ev): -47.4745 -47.4745 -22.5900 -22.5899 -19.5348 -19.5301 -19.3726 -19.3659 -19.3323 -19.3303 -17.8825 -17.8819 -7.6158 -7.6155 -4.9041 -4.9021 -4.5289 -4.5253 -4.1015 -4.0987 -0.3492 -0.3482 1.0504 1.0517 2.2074 2.2083 4.9339 4.9360 10.9223 10.9233 11.1496 11.1514 13.1544 13.1574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4705 0.6666 ( 3322 PWs) bands (ev): -47.4745 -47.4745 -22.5890 -22.5890 -19.5419 -19.5339 -19.3812 -19.3704 -19.3332 -19.3307 -17.8710 -17.8700 -7.5527 -7.5525 -4.9456 -4.9424 -4.5442 -4.5393 -4.0759 -4.0723 -0.3796 -0.3783 0.9093 0.9101 2.2235 2.2238 4.9458 4.9491 10.7372 10.7395 11.6425 11.6452 13.1848 13.1893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4705 0.8262 ( 3312 PWs) bands (ev): -47.4748 -47.4748 -22.5956 -22.5956 -19.5428 -19.5329 -19.3818 -19.3700 -19.3344 -19.3303 -17.8751 -17.8738 -7.5122 -7.5120 -4.9511 -4.9473 -4.5199 -4.5145 -4.0326 -4.0296 -0.2937 -0.2916 0.7482 0.7497 2.2088 2.2101 5.0827 5.0864 10.3240 10.3267 11.7301 11.7334 13.2870 13.2882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4705 0.9858 ( 3318 PWs) bands (ev): -47.4753 -47.4753 -22.6081 -22.6080 -19.5334 -19.5242 -19.3691 -19.3599 -19.3350 -19.3290 -17.9021 -17.9008 -7.5097 -7.5096 -4.9596 -4.9568 -4.4362 -4.4317 -3.9713 -3.9692 -0.1274 -0.1240 0.6306 0.6338 2.1745 2.1769 5.2855 5.2885 9.9978 10.0003 11.0067 11.0085 13.6274 13.6306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4705 1.1454 ( 3317 PWs) bands (ev): -47.4757 -47.4757 -22.6182 -22.6182 -19.5258 -19.5183 -19.3573 -19.3524 -19.3326 -19.3275 -17.9246 -17.9237 -7.5602 -7.5599 -4.9299 -4.9286 -4.3266 -4.3242 -3.9571 -3.9560 0.0453 0.0482 0.6176 0.6211 2.1355 2.1389 5.4669 5.4686 9.7212 9.7224 10.4118 10.4130 13.4663 13.4703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4705-0.1314 ( 3313 PWs) bands (ev): -47.4758 -47.4758 -22.6194 -22.6193 -19.5302 -19.5214 -19.3636 -19.3566 -19.3302 -19.3276 -17.9169 -17.9159 -7.6462 -7.6459 -4.8262 -4.8260 -4.2757 -4.2757 -4.0211 -4.0209 0.1339 0.1339 0.7339 0.7367 2.1048 2.1085 5.5414 5.5414 9.3880 9.3890 10.4372 10.4387 13.1245 13.1296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4705 0.0282 ( 3311 PWs) bands (ev): -47.4756 -47.4756 -22.6124 -22.6123 -19.5379 -19.5307 -19.3732 -19.3672 -19.3314 -19.3292 -17.8929 -17.8920 -7.7166 -7.7163 -4.6797 -4.6781 -4.3625 -4.3607 -4.1074 -4.1066 0.0814 0.0827 0.9362 0.9392 2.0929 2.0962 5.4613 5.4624 9.3180 9.3192 10.8583 10.8592 12.7718 12.7762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4705 0.1878 ( 3312 PWs) bands (ev): -47.4752 -47.4752 -22.6031 -22.6030 -19.5370 -19.5342 -19.3737 -19.3713 -19.3328 -19.3311 -17.8821 -17.8817 -7.7297 -7.7293 -4.6049 -4.6007 -4.5119 -4.5074 -4.1567 -4.1552 -0.0612 -0.0599 1.0950 1.0967 2.1140 2.1158 5.2644 5.2653 9.6237 9.6250 11.2887 11.2895 12.7337 12.7369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4705 0.3474 ( 3310 PWs) bands (ev): -47.4748 -47.4748 -22.5954 -22.5953 -19.5324 -19.5308 -19.3689 -19.3676 -19.3327 -19.3312 -17.8856 -17.8855 -7.6854 -7.6850 -4.7790 -4.7784 -4.4991 -4.4980 -4.1422 -4.1416 -0.2247 -0.2236 1.1272 1.1282 2.1635 2.1645 5.0560 5.0566 10.2093 10.2106 11.3579 11.3585 13.1970 13.1991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4281-0.3825 ( 3332 PWs) bands (ev): -47.4745 -47.4745 -22.5931 -22.5930 -19.5346 -19.5292 -19.3704 -19.3647 -19.3345 -19.3317 -17.8778 -17.8773 -7.5863 -7.5862 -4.9093 -4.9056 -4.5348 -4.5319 -4.0880 -4.0835 -0.3635 -0.3624 1.0012 1.0023 2.1690 2.1694 4.8844 4.8864 10.4134 10.4150 11.8004 11.8026 13.2136 13.2166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4281-0.2229 ( 3315 PWs) bands (ev): -47.4748 -47.4748 -22.6017 -22.6016 -19.5372 -19.5298 -19.3739 -19.3659 -19.3358 -19.3316 -17.8718 -17.8709 -7.5356 -7.5355 -4.8923 -4.8879 -4.5330 -4.5289 -4.0468 -4.0422 -0.3005 -0.2995 0.8247 0.8254 2.1436 2.1459 5.0136 5.0162 9.9083 9.9109 12.1725 12.1764 13.5047 13.5054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4281-0.0633 ( 3321 PWs) bands (ev): -47.4753 -47.4753 -22.6128 -22.6127 -19.5323 -19.5244 -19.3665 -19.3593 -19.3369 -19.3306 -17.8916 -17.8905 -7.5050 -7.5049 -4.9431 -4.9398 -4.4261 -4.4229 -3.9820 -3.9779 -0.1485 -0.1459 0.6448 0.6479 2.1176 2.1220 5.2336 5.2360 9.5517 9.5548 11.7444 11.7470 13.5016 13.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4281 0.0963 ( 3320 PWs) bands (ev): -47.4757 -47.4757 -22.6206 -22.6205 -19.5244 -19.5172 -19.3535 -19.3496 -19.3355 -19.3291 -17.9244 -17.9237 -7.5175 -7.5173 -4.9713 -4.9689 -4.3115 -4.3096 -3.9371 -3.9336 0.0263 0.0299 0.5431 0.5478 2.1124 2.1185 5.4441 5.4455 9.4263 9.4291 10.9589 10.9599 13.3758 13.3783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4281 0.2559 ( 3322 PWs) bands (ev): -47.4758 -47.4758 -22.6188 -22.6186 -19.5263 -19.5163 -19.3569 -19.3496 -19.3322 -19.3289 -17.9352 -17.9344 -7.5812 -7.5809 -4.9048 -4.9031 -4.2764 -4.2763 -3.9643 -3.9615 0.1316 0.1316 0.5851 0.5891 2.1326 2.1395 5.5531 5.5531 9.5636 9.5654 10.3977 10.3983 13.1420 13.1459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4281-1.0209 ( 3316 PWs) bands (ev): -47.4756 -47.4756 -22.6077 -22.6075 -19.5363 -19.5252 -19.3704 -19.3617 -19.3343 -19.3308 -17.9156 -17.9145 -7.6605 -7.6601 -4.7671 -4.7654 -4.3640 -4.3614 -4.0420 -4.0400 0.0837 0.0865 0.7823 0.7876 2.1565 2.1632 5.5045 5.5058 9.8572 9.8582 10.3543 10.3563 12.9364 12.9417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4281-0.8613 ( 3304 PWs) bands (ev): -47.4752 -47.4752 -22.5951 -22.5950 -19.5412 -19.5343 -19.3772 -19.3717 -19.3370 -19.3329 -17.8939 -17.8931 -7.7051 -7.7047 -4.6577 -4.6531 -4.5184 -4.5126 -4.1095 -4.1079 -0.0548 -0.0523 1.0090 1.0134 2.1641 2.1690 5.3158 5.3176 10.1482 10.1491 10.8623 10.8635 12.7399 12.7455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4281-0.7017 ( 3313 PWs) bands (ev): -47.4747 -47.4747 -22.5884 -22.5882 -19.5365 -19.5331 -19.3729 -19.3701 -19.3373 -19.3336 -17.8894 -17.8891 -7.6942 -7.6938 -4.7882 -4.7866 -4.4910 -4.4893 -4.1365 -4.1344 -0.2050 -0.2032 1.1326 1.1348 2.1683 2.1702 5.0796 5.0809 10.5947 10.5954 11.1971 11.1989 12.8731 12.8779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4281-0.5421 ( 3313 PWs) bands (ev): -47.4745 -47.4745 -22.5884 -22.5882 -19.5325 -19.5288 -19.3666 -19.3652 -19.3352 -19.3320 -17.8888 -17.8887 -7.6448 -7.6445 -4.9014 -4.8990 -4.4916 -4.4909 -4.1177 -4.1145 -0.3209 -0.3194 1.1173 1.1188 2.1759 2.1765 4.9098 4.9110 10.9095 10.9098 11.2063 11.2081 12.9899 12.9918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3158-0.2713 ( 3331 PWs) bands (ev): -47.4749 -47.4749 -22.6080 -22.6079 -19.5324 -19.5268 -19.3651 -19.3616 -19.3378 -19.3332 -17.8677 -17.8673 -7.5546 -7.5546 -4.8248 -4.8192 -4.5471 -4.5453 -4.0698 -4.0630 -0.2952 -0.2944 0.8953 0.8965 2.0607 2.0629 4.9222 4.9239 9.6204 9.6226 12.4649 12.4682 13.6560 13.6586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3158-0.1117 ( 3333 PWs) bands (ev): -47.4754 -47.4754 -22.6205 -22.6204 -19.5309 -19.5248 -19.3628 -19.3587 -19.3388 -19.3324 -17.8738 -17.8731 -7.5144 -7.5143 -4.8841 -4.8800 -4.4212 -4.4198 -4.0190 -4.0129 -0.1670 -0.1660 0.7037 0.7062 2.0207 2.0258 5.1415 5.1431 9.1738 9.1768 12.5020 12.5072 13.6180 13.6230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3158 0.0479 ( 3333 PWs) bands (ev): -47.4758 -47.4758 -22.6278 -22.6277 -19.5243 -19.5186 -19.3522 -19.3493 -19.3383 -19.3313 -17.9052 -17.9045 -7.4922 -7.4921 -4.9765 -4.9728 -4.2809 -4.2801 -3.9519 -3.9466 -0.0063 -0.0034 0.5316 0.5362 2.0240 2.0315 5.3687 5.3697 9.0040 9.0072 11.8988 11.9014 13.3259 13.3272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3158 0.2075 ( 3322 PWs) bands (ev): -47.4759 -47.4759 -22.6246 -22.6244 -19.5231 -19.5147 -19.3507 -19.3449 -19.3341 -19.3313 -17.9321 -17.9318 -7.5151 -7.5149 -4.9719 -4.9686 -4.2509 -4.2509 -3.9317 -3.9267 0.1031 0.1031 0.4758 0.4803 2.0813 2.0902 5.5032 5.5033 9.1526 9.1556 11.2562 11.2575 13.0265 13.0295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3158 0.3671 ( 3323 PWs) bands (ev): -47.4757 -47.4757 -22.6100 -22.6098 -19.5325 -19.5201 -19.3637 -19.3550 -19.3371 -19.3324 -17.9270 -17.9260 -7.5778 -7.5775 -4.8627 -4.8599 -4.3449 -4.3427 -3.9857 -3.9814 0.0541 0.0587 0.6107 0.6176 2.1611 2.1700 5.4933 5.4943 9.6179 9.6205 10.9204 10.9216 12.8018 12.8054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3158-0.9097 ( 3316 PWs) bands (ev): -47.4752 -47.4752 -22.5922 -22.5920 -19.5427 -19.5327 -19.3776 -19.3700 -19.3409 -19.3350 -17.9027 -17.9016 -7.6367 -7.6363 -4.7380 -4.7348 -4.5038 -4.4990 -4.0613 -4.0577 -0.0892 -0.0851 0.8428 0.8494 2.2051 2.2125 5.3395 5.3412 10.3263 10.3284 10.9230 10.9242 12.6960 12.7002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3158-0.7501 ( 3315 PWs) bands (ev): -47.4747 -47.4747 -22.5824 -22.5822 -19.5421 -19.5372 -19.3785 -19.3739 -19.3420 -19.3363 -17.8888 -17.8883 -7.6559 -7.6554 -4.8005 -4.7983 -4.5181 -4.5157 -4.1055 -4.1022 -0.2273 -0.2244 1.0290 1.0334 2.1934 2.1978 5.1048 5.1066 10.9833 10.9854 11.1570 11.1576 12.6254 12.6294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3158-0.5905 ( 3309 PWs) bands (ev): -47.4744 -47.4744 -22.5846 -22.5843 -19.5357 -19.5306 -19.3692 -19.3667 -19.3397 -19.3352 -17.8878 -17.8876 -7.6350 -7.6346 -4.9073 -4.9038 -4.4915 -4.4907 -4.1056 -4.1010 -0.3154 -0.3133 1.0897 1.0920 2.1580 2.1591 4.8986 4.9003 10.8745 10.8756 11.5749 11.5760 12.7471 12.7498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3158-0.4309 ( 3331 PWs) bands (ev): -47.4745 -47.4745 -22.5949 -22.5947 -19.5319 -19.5266 -19.3634 -19.3619 -19.3373 -19.3332 -17.8805 -17.8804 -7.5961 -7.5960 -4.8978 -4.8930 -4.5214 -4.5209 -4.0908 -4.0848 -0.3438 -0.3422 1.0338 1.0356 2.1139 2.1142 4.8240 4.8256 10.2498 10.2506 12.0569 12.0591 13.1123 13.1156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2035-0.1601 ( 3339 PWs) bands (ev): -47.4755 -47.4755 -22.6276 -22.6274 -19.5297 -19.5250 -19.3602 -19.3581 -19.3397 -19.3336 -17.8570 -17.8566 -7.5341 -7.5341 -4.7792 -4.7744 -4.4577 -4.4531 -4.0661 -4.0570 -0.1733 -0.1729 0.7865 0.7885 1.9243 1.9284 5.0512 5.0528 8.9215 8.9241 12.8702 12.8747 14.1723 14.1784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2035-0.0005 ( 3328 PWs) bands (ev): -47.4759 -47.4759 -22.6366 -22.6364 -19.5254 -19.5217 -19.3545 -19.3523 -19.3384 -19.3326 -17.8761 -17.8755 -7.4988 -7.4987 -4.9198 -4.9153 -4.2576 -4.2543 -4.0141 -4.0069 -0.0361 -0.0349 0.5997 0.6035 1.9099 1.9173 5.2760 5.2769 8.6725 8.6755 12.7715 12.7785 13.4894 13.4925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2035 0.1591 ( 3327 PWs) bands (ev): -47.4760 -47.4760 -22.6340 -22.6338 -19.5218 -19.5167 -19.3486 -19.3450 -19.3350 -19.3341 -17.9093 -17.9090 -7.4797 -7.4797 -4.9952 -4.9909 -4.2105 -4.2104 -3.9445 -3.9384 0.0603 0.0603 0.4633 0.4677 1.9774 1.9866 5.4180 5.4181 8.7867 8.7899 12.2372 12.2409 13.0511 13.0531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2035 0.3187 ( 3327 PWs) bands (ev): -47.4757 -47.4757 -22.6182 -22.6179 -19.5282 -19.5178 -19.3554 -19.3504 -19.3394 -19.3335 -17.9217 -17.9210 -7.5024 -7.5022 -4.9504 -4.9466 -4.3099 -4.3087 -3.9442 -3.9385 0.0113 0.0164 0.4988 0.5061 2.0993 2.1090 5.4327 5.4332 9.2406 9.2438 11.8518 11.8541 12.6980 12.7013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2035 0.4783 ( 3308 PWs) bands (ev): -47.4752 -47.4752 -22.5959 -22.5957 -19.5409 -19.5297 -19.3744 -19.3664 -19.3430 -19.3359 -17.9043 -17.9032 -7.5506 -7.5504 -4.8386 -4.8357 -4.4750 -4.4714 -4.0077 -4.0027 -0.1463 -0.1411 0.6804 0.6881 2.2029 2.2114 5.3255 5.3263 9.9496 9.9525 11.7362 11.7380 12.4982 12.5019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2035-0.7985 ( 3306 PWs) bands (ev): -47.4747 -47.4747 -22.5802 -22.5801 -19.5466 -19.5410 -19.3826 -19.3779 -19.3443 -19.3379 -17.8843 -17.8836 -7.5860 -7.5857 -4.8303 -4.8292 -4.5418 -4.5382 -4.0687 -4.0645 -0.2906 -0.2869 0.8753 0.8809 2.2267 2.2325 5.1287 5.1300 10.7109 10.7127 11.7986 11.8005 12.4166 12.4197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2035-0.6389 ( 3312 PWs) bands (ev): -47.4745 -47.4745 -22.5802 -22.5800 -19.5414 -19.5367 -19.3763 -19.3732 -19.3426 -19.3382 -17.8798 -17.8796 -7.5915 -7.5911 -4.9172 -4.9138 -4.5113 -4.5103 -4.0843 -4.0797 -0.3570 -0.3546 0.9884 0.9915 2.1774 2.1796 4.9211 4.9228 10.8878 10.8894 12.0201 12.0216 12.4725 12.4750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2035-0.4793 ( 3329 PWs) bands (ev): -47.4745 -47.4745 -22.5936 -22.5933 -19.5340 -19.5277 -19.3648 -19.3628 -19.3400 -19.3357 -17.8779 -17.8778 -7.5785 -7.5782 -4.9046 -4.8993 -4.5255 -4.5250 -4.0769 -4.0702 -0.3484 -0.3465 0.9965 0.9985 2.0951 2.0955 4.8077 4.8096 10.2333 10.2342 12.3664 12.3690 12.9598 12.9639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2035-0.3197 ( 3328 PWs) bands (ev): -47.4749 -47.4749 -22.6116 -22.6115 -19.5304 -19.5249 -19.3597 -19.3592 -19.3395 -19.3343 -17.8647 -17.8646 -7.5604 -7.5604 -4.7726 -4.7655 -4.5738 -4.5735 -4.0791 -4.0704 -0.2858 -0.2844 0.9274 0.9291 2.0008 2.0019 4.8583 4.8602 9.4829 9.4846 12.6588 12.6611 13.6864 13.6896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0911-0.0489 ( 3326 PWs) bands (ev): -47.4759 -47.4759 -22.6427 -22.6426 -19.5274 -19.5249 -19.3587 -19.3569 -19.3367 -19.3325 -17.8508 -17.8503 -7.5351 -7.5350 -4.7973 -4.7929 -4.2867 -4.2777 -4.0912 -4.0803 -0.0527 -0.0526 0.7217 0.7244 1.8212 1.8263 5.2098 5.2108 8.4553 8.4575 12.9738 12.9792 13.9285 13.9313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0911 0.1107 ( 3327 PWs) bands (ev): -47.4760 -47.4760 -22.6425 -22.6424 -19.5227 -19.5213 -19.3519 -19.3512 -19.3342 -19.3341 -17.8777 -17.8771 -7.4970 -7.4969 -4.9361 -4.9314 -4.1736 -4.1735 -4.0248 -4.0187 0.0226 0.0227 0.5630 0.5669 1.8695 1.8775 5.3387 5.3387 8.5013 8.5041 12.8232 12.8313 13.3617 13.3639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0911 0.2703 ( 3320 PWs) bands (ev): -47.4758 -47.4758 -22.6283 -22.6281 -19.5253 -19.5186 -19.3510 -19.3491 -19.3408 -19.3334 -17.9022 -17.9017 -7.4731 -7.4730 -4.9813 -4.9770 -4.2736 -4.2733 -3.9497 -3.9435 -0.0185 -0.0152 0.4976 0.5032 2.0040 2.0130 5.3511 5.3517 8.9332 8.9365 12.5141 12.5194 12.9869 12.9880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0911 0.4299 ( 3314 PWs) bands (ev): -47.4753 -47.4753 -22.6043 -22.6041 -19.5370 -19.5267 -19.3685 -19.3626 -19.3431 -19.3356 -17.8982 -17.8973 -7.4845 -7.4844 -4.9289 -4.9255 -4.4399 -4.4374 -3.9681 -3.9627 -0.1820 -0.1772 0.5860 0.5930 2.1529 2.1612 5.2733 5.2738 9.6449 9.6482 12.3566 12.3595 12.6508 12.6537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0911 0.5895 ( 3311 PWs) bands (ev): -47.4748 -47.4748 -22.5830 -22.5829 -19.5485 -19.5417 -19.3844 -19.3789 -19.3439 -19.3379 -17.8779 -17.8772 -7.5128 -7.5125 -4.8907 -4.8894 -4.5449 -4.5410 -4.0282 -4.0240 -0.3487 -0.3450 0.7406 0.7462 2.2356 2.2416 5.1322 5.1327 10.4606 10.4630 12.2330 12.2352 12.4739 12.4774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0911-0.6874 ( 3323 PWs) bands (ev): -47.4745 -47.4745 -22.5775 -22.5773 -19.5474 -19.5448 -19.3837 -19.3816 -19.3426 -19.3392 -17.8688 -17.8685 -7.5322 -7.5319 -4.9382 -4.9362 -4.5330 -4.5315 -4.0627 -4.0590 -0.4227 -0.4204 0.8638 0.8670 2.2198 2.2222 4.9669 4.9681 10.9001 10.9013 12.1956 12.1999 12.4414 12.4429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0911-0.5277 ( 3325 PWs) bands (ev): -47.4745 -47.4745 -22.5897 -22.5895 -19.5390 -19.5328 -19.3722 -19.3691 -19.3407 -19.3376 -17.8710 -17.8709 -7.5411 -7.5409 -4.9292 -4.9247 -4.5320 -4.5314 -4.0606 -4.0549 -0.3883 -0.3867 0.9123 0.9139 2.1299 2.1306 4.8520 4.8537 10.3338 10.3355 12.5224 12.5252 12.8525 12.8568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0911-0.3681 ( 3327 PWs) bands (ev): -47.4749 -47.4749 -22.6110 -22.6108 -19.5312 -19.5254 -19.3606 -19.3597 -19.3401 -19.3348 -17.8643 -17.8642 -7.5501 -7.5501 -4.7921 -4.7853 -4.5648 -4.5644 -4.0711 -4.0626 -0.2910 -0.2897 0.9045 0.9062 2.0031 2.0049 4.8629 4.8648 9.4994 9.5012 12.7290 12.7318 13.6666 13.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0911-0.2085 ( 3332 PWs) bands (ev): -47.4755 -47.4755 -22.6308 -22.6306 -19.5292 -19.5252 -19.3596 -19.3579 -19.3393 -19.3336 -17.8490 -17.8489 -7.5540 -7.5539 -4.6496 -4.6465 -4.5494 -4.5412 -4.0932 -4.0823 -0.1718 -0.1708 0.8497 0.8511 1.8801 1.8817 5.0106 5.0124 8.8163 8.8184 12.8759 12.8774 14.5060 14.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0424 0.1245 ( 3319 PWs) bands (ev): -47.4760 -47.4760 -22.6360 -22.6359 -19.5216 -19.5208 -19.3530 -19.3519 -19.3306 -19.3301 -17.8958 -17.8952 -7.5462 -7.5460 -4.9271 -4.9238 -4.2107 -4.2106 -4.0009 -3.9966 0.0602 0.0603 0.6167 0.6191 1.9647 1.9699 5.4149 5.4150 8.7350 8.7375 11.6599 11.6614 13.4941 13.4968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0424 0.2841 ( 3330 PWs) bands (ev): -47.4758 -47.4758 -22.6251 -22.6250 -19.5235 -19.5181 -19.3529 -19.3492 -19.3359 -19.3294 -17.9142 -17.9134 -7.5088 -7.5087 -4.9771 -4.9742 -4.2953 -4.2939 -3.9441 -3.9401 0.0114 0.0142 0.5497 0.5536 2.0668 2.0728 5.4053 5.4066 9.1861 9.1891 11.3473 11.3487 13.4436 13.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0424 0.4437 ( 3314 PWs) bands (ev): -47.4753 -47.4753 -22.6053 -22.6052 -19.5352 -19.5255 -19.3694 -19.3617 -19.3379 -19.3315 -17.9022 -17.9010 -7.5086 -7.5084 -4.9387 -4.9358 -4.4425 -4.4384 -3.9741 -3.9707 -0.1420 -0.1380 0.6234 0.6284 2.1764 2.1820 5.2910 5.2935 9.9104 9.9134 11.2791 11.2807 13.3018 13.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0424 0.6033 ( 3322 PWs) bands (ev): -47.4748 -47.4748 -22.5877 -22.5876 -19.5462 -19.5376 -19.3844 -19.3746 -19.3382 -19.3335 -17.8792 -17.8780 -7.5321 -7.5319 -4.9093 -4.9062 -4.5368 -4.5317 -4.0388 -4.0363 -0.3024 -0.2993 0.7732 0.7771 2.2356 2.2397 5.1213 5.1244 10.7146 10.7175 11.3864 11.3879 12.9449 12.9470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0424 0.7629 ( 3309 PWs) bands (ev): -47.4745 -47.4745 -22.5831 -22.5829 -19.5447 -19.5380 -19.3834 -19.3744 -19.3368 -19.3340 -17.8721 -17.8712 -7.5563 -7.5560 -4.9393 -4.9368 -4.5377 -4.5343 -4.0751 -4.0720 -0.3849 -0.3829 0.9088 0.9111 2.2281 2.2298 4.9637 4.9667 11.0684 11.0707 11.5134 11.5148 12.7939 12.7962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0424-0.5139 ( 3335 PWs) bands (ev): -47.4745 -47.4745 -22.5925 -22.5924 -19.5356 -19.5299 -19.3716 -19.3655 -19.3352 -19.3322 -17.8764 -17.8759 -7.5782 -7.5781 -4.9140 -4.9102 -4.5366 -4.5336 -4.0833 -4.0788 -0.3678 -0.3667 0.9831 0.9843 2.1688 2.1692 4.8853 4.8874 10.4169 10.4186 11.8637 11.8661 13.1884 13.1913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0424-0.3543 ( 3328 PWs) bands (ev): -47.4749 -47.4749 -22.6087 -22.6086 -19.5296 -19.5259 -19.3627 -19.3611 -19.3344 -19.3309 -17.8712 -17.8711 -7.6023 -7.6022 -4.7727 -4.7672 -4.5543 -4.5530 -4.1058 -4.0995 -0.2763 -0.2757 0.9921 0.9931 2.0764 2.0775 4.9325 4.9338 9.6190 9.6208 12.1272 12.1292 13.7191 13.7221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0424-0.1947 ( 3331 PWs) bands (ev): -47.4754 -47.4754 -22.6242 -22.6242 -19.5297 -19.5269 -19.3635 -19.3617 -19.3340 -19.3304 -17.8602 -17.8600 -7.6147 -7.6146 -4.6503 -4.6465 -4.5205 -4.5163 -4.1197 -4.1117 -0.1441 -0.1437 0.9253 0.9260 1.9802 1.9819 5.0983 5.0996 8.9825 8.9846 12.2268 12.2284 14.0978 14.1019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0424-0.0351 ( 3329 PWs) bands (ev): -47.4758 -47.4758 -22.6347 -22.6346 -19.5283 -19.5253 -19.3618 -19.3591 -19.3325 -19.3293 -17.8678 -17.8671 -7.5941 -7.5939 -4.7905 -4.7870 -4.2931 -4.2889 -4.0875 -4.0807 -0.0115 -0.0111 0.7783 0.7799 1.9305 1.9341 5.2969 5.2979 8.6605 8.6627 12.0661 12.0685 13.6371 13.6427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1547 0.2357 ( 3319 PWs) bands (ev): -47.4757 -47.4757 -22.6262 -22.6262 -19.5264 -19.5217 -19.3596 -19.3555 -19.3316 -19.3277 -17.8980 -17.8972 -7.5815 -7.5813 -4.8814 -4.8789 -4.3035 -4.3023 -4.0079 -4.0047 0.0212 0.0225 0.7019 0.7033 2.0433 2.0456 5.3906 5.3920 9.0657 9.0680 11.2874 11.2884 13.4743 13.4790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1547 0.3953 ( 3314 PWs) bands (ev): -47.4753 -47.4753 -22.6103 -22.6102 -19.5327 -19.5242 -19.3683 -19.3597 -19.3349 -19.3290 -17.8974 -17.8962 -7.5168 -7.5167 -4.9455 -4.9425 -4.4347 -4.4305 -3.9796 -3.9769 -0.1313 -0.1285 0.6540 0.6566 2.1518 2.1542 5.2647 5.2675 9.7812 9.7839 11.2839 11.2859 13.6262 13.6299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1547 0.5549 ( 3319 PWs) bands (ev): -47.4748 -47.4748 -22.5921 -22.5921 -19.5461 -19.5354 -19.3853 -19.3726 -19.3352 -19.3310 -17.8758 -17.8744 -7.4925 -7.4922 -4.9789 -4.9754 -4.5093 -4.5038 -4.0272 -4.0250 -0.2982 -0.2954 0.6978 0.7003 2.2334 2.2354 5.1094 5.1133 10.6028 10.6057 11.4890 11.4915 13.1175 13.1180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1547 0.7145 ( 3319 PWs) bands (ev): -47.4745 -47.4745 -22.5831 -22.5831 -19.5513 -19.5414 -19.3912 -19.3779 -19.3345 -19.3319 -17.8627 -17.8614 -7.5049 -7.5046 -4.9995 -4.9967 -4.5196 -4.5152 -4.0739 -4.0715 -0.3970 -0.3948 0.7921 0.7937 2.2592 2.2603 4.9881 4.9922 11.2049 11.2087 11.5892 11.5914 12.7059 12.7072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1547 0.8741 ( 3322 PWs) bands (ev): -47.4745 -47.4745 -22.5885 -22.5884 -19.5431 -19.5348 -19.3825 -19.3714 -19.3336 -19.3310 -17.8694 -17.8684 -7.5434 -7.5432 -4.9539 -4.9507 -4.5419 -4.5371 -4.0734 -4.0698 -0.3839 -0.3825 0.8888 0.8895 2.2254 2.2257 4.9484 4.9518 10.7399 10.7422 11.7089 11.7117 13.1380 13.1419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1547-0.4027 ( 3319 PWs) bands (ev): -47.4748 -47.4748 -22.6030 -22.6030 -19.5332 -19.5281 -19.3700 -19.3639 -19.3327 -19.3298 -17.8759 -17.8753 -7.6029 -7.6028 -4.8136 -4.8091 -4.5499 -4.5453 -4.0881 -4.0839 -0.2731 -0.2724 0.9655 0.9657 2.1427 2.1438 5.0093 5.0114 9.8833 9.8854 11.8346 11.8369 13.7059 13.7097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1547-0.2431 ( 3332 PWs) bands (ev): -47.4754 -47.4754 -22.6182 -22.6182 -19.5311 -19.5293 -19.3667 -19.3652 -19.3315 -19.3295 -17.8673 -17.8672 -7.6641 -7.6638 -4.6090 -4.6049 -4.5318 -4.5289 -4.1433 -4.1373 -0.1174 -0.1172 0.9991 0.9992 2.0375 2.0387 5.1581 5.1590 9.1383 9.1402 11.8451 11.8460 13.5694 13.5720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1547-0.0835 ( 3326 PWs) bands (ev): -47.4758 -47.4758 -22.6289 -22.6289 -19.5334 -19.5316 -19.3687 -19.3671 -19.3297 -19.3283 -17.8611 -17.8609 -7.6891 -7.6889 -4.6160 -4.6142 -4.3587 -4.3524 -4.1700 -4.1626 0.0210 0.0212 0.9520 0.9521 1.9598 1.9607 5.3310 5.3316 8.6860 8.6873 11.7499 11.7507 13.2590 13.2617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1547 0.0761 ( 3325 PWs) bands (ev): -47.4759 -47.4759 -22.6325 -22.6325 -19.5308 -19.5269 -19.3652 -19.3618 -19.3288 -19.3277 -17.8762 -17.8755 -7.6550 -7.6548 -4.7565 -4.7540 -4.2243 -4.2242 -4.1215 -4.1187 0.0806 0.0807 0.8267 0.8271 1.9622 1.9637 5.4251 5.4251 8.6594 8.6609 11.5010 11.5017 13.2468 13.2518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2670 0.3469 ( 3315 PWs) bands (ev): -47.4753 -47.4753 -22.6085 -22.6085 -19.5342 -19.5268 -19.3706 -19.3632 -19.3330 -19.3289 -17.8922 -17.8912 -7.5956 -7.5953 -4.8310 -4.8277 -4.4690 -4.4646 -4.0294 -4.0273 -0.1099 -0.1078 0.8060 0.8081 2.1459 2.1473 5.2647 5.2673 9.7489 9.7510 11.1863 11.1880 13.4486 13.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2670 0.5065 ( 3316 PWs) bands (ev): -47.4748 -47.4748 -22.5935 -22.5935 -19.5444 -19.5340 -19.3839 -19.3712 -19.3340 -19.3301 -17.8767 -17.8752 -7.5132 -7.5129 -4.9570 -4.9534 -4.5188 -4.5131 -4.0336 -4.0314 -0.2875 -0.2849 0.7405 0.7424 2.2274 2.2283 5.1017 5.1056 10.5679 10.5704 11.4343 11.4370 13.2204 13.2215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2670 0.6661 ( 3310 PWs) bands (ev): -47.4745 -47.4745 -22.5829 -22.5829 -19.5543 -19.5431 -19.3944 -19.3794 -19.3338 -19.3311 -17.8586 -17.8572 -7.4810 -7.4807 -5.0344 -5.0314 -4.4969 -4.4924 -4.0803 -4.0784 -0.3954 -0.3929 0.7376 0.7387 2.2692 2.2694 4.9944 4.9990 11.2029 11.2067 11.8496 11.8543 12.4711 12.4727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2670 0.8257 ( 3318 PWs) bands (ev): -47.4745 -47.4745 -22.5843 -22.5843 -19.5509 -19.5405 -19.3912 -19.3771 -19.3336 -19.3309 -17.8623 -17.8610 -7.5036 -7.5033 -5.0063 -5.0032 -4.5166 -4.5118 -4.0760 -4.0734 -0.3908 -0.3886 0.7885 0.7897 2.2593 2.2598 4.9847 4.9890 11.1370 11.1403 11.6471 11.6504 12.7527 12.7537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2670 0.9853 ( 3315 PWs) bands (ev): -47.4748 -47.4748 -22.5959 -22.5959 -19.5395 -19.5316 -19.3784 -19.3684 -19.3333 -19.3299 -17.8788 -17.8777 -7.5741 -7.5739 -4.8719 -4.8678 -4.5481 -4.5423 -4.0574 -4.0547 -0.2737 -0.2719 0.8757 0.8773 2.2002 2.2014 5.0765 5.0798 10.3163 10.3184 11.5164 11.5189 13.3622 13.3651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2670-0.2915 ( 3319 PWs) bands (ev): -47.4753 -47.4753 -22.6094 -22.6094 -19.5346 -19.5299 -19.3710 -19.3666 -19.3319 -19.3295 -17.8815 -17.8808 -7.6706 -7.6703 -4.6908 -4.6866 -4.5001 -4.4958 -4.1037 -4.1011 -0.0941 -0.0929 0.9747 0.9762 2.1082 2.1097 5.2372 5.2389 9.4988 9.5005 11.4129 11.4142 13.1667 13.1720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2670-0.1319 ( 3332 PWs) bands (ev): -47.4757 -47.4757 -22.6187 -22.6187 -19.5378 -19.5360 -19.3735 -19.3720 -19.3295 -19.3290 -17.8700 -17.8698 -7.7472 -7.7470 -4.5578 -4.5568 -4.3798 -4.3757 -4.1943 -4.1896 0.0643 0.0648 1.0405 1.0412 2.0203 2.0212 5.4017 5.4021 8.9162 8.9172 11.3859 11.3862 12.6833 12.6851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2670 0.0277 ( 3323 PWs) bands (ev): -47.4759 -47.4759 -22.6222 -22.6222 -19.5395 -19.5369 -19.3746 -19.3722 -19.3286 -19.3281 -17.8691 -17.8687 -7.7583 -7.7582 -4.5742 -4.5731 -4.2605 -4.2603 -4.2356 -4.2346 0.1261 0.1261 1.0183 1.0190 1.9953 1.9959 5.4781 5.4781 8.7523 8.7527 11.3023 11.3024 12.5797 12.5816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2670 0.1873 ( 3320 PWs) bands (ev): -47.4757 -47.4757 -22.6192 -22.6192 -19.5350 -19.5294 -19.3703 -19.3657 -19.3301 -19.3282 -17.8846 -17.8839 -7.6954 -7.6952 -4.6987 -4.6968 -4.3442 -4.3429 -4.1098 -4.1074 0.0569 0.0578 0.9160 0.9176 2.0525 2.0539 5.4166 5.4177 9.0689 9.0704 11.1619 11.1625 12.9588 12.9634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3794 0.4581 ( 3319 PWs) bands (ev): -47.4748 -47.4748 -22.5911 -22.5911 -19.5419 -19.5341 -19.3806 -19.3710 -19.3353 -19.3314 -17.8814 -17.8803 -7.5819 -7.5816 -4.8626 -4.8589 -4.5505 -4.5450 -4.0591 -4.0570 -0.2707 -0.2683 0.8799 0.8828 2.2169 2.2196 5.1012 5.1044 10.6392 10.6411 11.2383 11.2403 13.1048 13.1080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3794 0.6177 ( 3318 PWs) bands (ev): -47.4745 -47.4745 -22.5826 -22.5826 -19.5521 -19.5423 -19.3919 -19.3787 -19.3349 -19.3322 -17.8617 -17.8604 -7.4989 -7.4986 -5.0045 -5.0017 -4.5166 -4.5123 -4.0733 -4.0711 -0.4011 -0.3989 0.7797 0.7812 2.2610 2.2621 4.9907 4.9948 11.1911 11.1949 11.6586 11.6607 12.6551 12.6562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3794 0.7773 ( 3319 PWs) bands (ev): -47.4745 -47.4745 -22.5821 -22.5821 -19.5544 -19.5440 -19.3941 -19.3803 -19.3350 -19.3323 -17.8584 -17.8570 -7.4783 -7.4780 -5.0282 -5.0254 -4.5023 -4.4980 -4.0747 -4.0729 -0.4073 -0.4049 0.7366 0.7379 2.2663 2.2671 4.9955 4.9997 11.1205 11.1242 11.9545 11.9585 12.4692 12.4703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3794 0.9369 ( 3323 PWs) bands (ev): -47.4748 -47.4748 -22.5908 -22.5907 -19.5451 -19.5355 -19.3841 -19.3726 -19.3355 -19.3314 -17.8784 -17.8771 -7.5285 -7.5283 -4.9293 -4.9258 -4.5302 -4.5247 -4.0378 -4.0359 -0.2901 -0.2873 0.7674 0.7704 2.2326 2.2353 5.1122 5.1159 10.7201 10.7227 11.2789 11.2809 13.0962 13.0980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3794 1.0965 ( 3311 PWs) bands (ev): -47.4752 -47.4752 -22.6020 -22.6019 -19.5375 -19.5295 -19.3736 -19.3667 -19.3347 -19.3306 -17.8958 -17.8947 -7.6338 -7.6335 -4.7702 -4.7666 -4.4936 -4.4884 -4.0509 -4.0496 -0.0910 -0.0884 0.8647 0.8685 2.1700 2.1738 5.2978 5.3002 10.0270 10.0285 10.8947 10.8961 13.1648 13.1712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3794-0.1803 ( 3311 PWs) bands (ev): -47.4756 -47.4756 -22.6088 -22.6087 -19.5409 -19.5340 -19.3763 -19.3705 -19.3320 -19.3301 -17.8903 -17.8895 -7.7477 -7.7474 -4.6245 -4.6229 -4.3765 -4.3746 -4.1378 -4.1373 0.0968 0.0981 1.0003 1.0035 2.0948 2.0986 5.4757 5.4766 9.3597 9.3607 10.8474 10.8483 12.5522 12.5558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3794-0.0207 ( 3315 PWs) bands (ev): -47.4758 -47.4758 -22.6099 -22.6099 -19.5455 -19.5429 -19.3801 -19.3777 -19.3306 -19.3302 -17.8777 -17.8774 -7.8110 -7.8109 -4.5141 -4.5139 -4.2993 -4.2992 -4.2466 -4.2465 0.1740 0.1740 1.1121 1.1133 2.0451 2.0465 5.5517 5.5517 9.0541 9.0543 11.0035 11.0037 12.0584 12.0594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3794 0.1389 ( 3312 PWs) bands (ev): -47.4756 -47.4756 -22.6072 -22.6072 -19.5431 -19.5401 -19.3786 -19.3759 -19.3318 -19.3306 -17.8802 -17.8798 -7.7897 -7.7894 -4.5247 -4.5236 -4.3955 -4.3939 -4.2022 -4.2006 0.1079 0.1089 1.1093 1.1110 2.0688 2.0707 5.4717 5.4721 9.2432 9.2441 11.0582 11.0587 12.2286 12.2304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3794 0.2985 ( 3304 PWs) bands (ev): -47.4752 -47.4752 -22.6009 -22.6008 -19.5383 -19.5325 -19.3747 -19.3698 -19.3342 -19.3311 -17.8892 -17.8884 -7.6966 -7.6963 -4.6678 -4.6631 -4.5141 -4.5084 -4.1073 -4.1061 -0.0680 -0.0661 1.0058 1.0089 2.1444 2.1477 5.2877 5.2895 9.8470 9.8483 11.0740 11.0751 12.8698 12.8751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4917 0.5692 ( 3309 PWs) bands (ev): -47.4745 -47.4745 -22.5822 -22.5821 -19.5459 -19.5393 -19.3846 -19.3756 -19.3374 -19.3345 -17.8706 -17.8697 -7.5475 -7.5472 -4.9446 -4.9421 -4.5369 -4.5336 -4.0725 -4.0695 -0.3920 -0.3900 0.8898 0.8922 2.2311 2.2329 4.9678 4.9708 11.0577 11.0601 11.5919 11.5933 12.7485 12.7507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4917 0.7288 ( 3310 PWs) bands (ev): -47.4745 -47.4745 -22.5828 -22.5827 -19.5516 -19.5431 -19.3904 -19.3796 -19.3371 -19.3347 -17.8593 -17.8582 -7.4806 -7.4803 -5.0043 -5.0015 -4.5208 -4.5170 -4.0592 -4.0565 -0.4282 -0.4265 0.7578 0.7584 2.2427 2.2437 4.9769 4.9802 10.7985 10.8014 12.2416 12.2450 12.6231 12.6234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4917 0.8884 ( 3319 PWs) bands (ev): -47.4748 -47.4748 -22.5901 -22.5900 -19.5468 -19.5373 -19.3848 -19.3744 -19.3383 -19.3336 -17.8751 -17.8739 -7.4863 -7.4861 -4.9622 -4.9591 -4.5179 -4.5129 -4.0207 -4.0176 -0.3245 -0.3214 0.6919 0.6955 2.2282 2.2321 5.1112 5.1143 10.4531 10.4561 11.8027 11.8050 12.9745 12.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4917 1.0480 ( 3313 PWs) bands (ev): -47.4752 -47.4752 -22.5994 -22.5993 -19.5384 -19.5283 -19.3732 -19.3655 -19.3383 -19.3324 -17.9035 -17.9024 -7.5689 -7.5687 -4.8492 -4.8462 -4.4740 -4.4693 -4.0099 -4.0069 -0.1192 -0.1151 0.7217 0.7274 2.1987 2.2049 5.3184 5.3208 10.1825 10.1850 10.9307 10.9320 13.0961 13.1002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4917 1.2077 ( 3311 PWs) bands (ev): -47.4756 -47.4756 -22.6039 -22.6037 -19.5398 -19.5282 -19.3746 -19.3649 -19.3352 -19.3320 -17.9124 -17.9113 -7.6939 -7.6935 -4.7115 -4.7095 -4.3769 -4.3742 -4.0726 -4.0703 0.0993 0.1020 0.8448 0.8504 2.1603 2.1676 5.5181 5.5192 9.9125 9.9135 10.3483 10.3505 12.7589 12.7640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4917-0.0692 ( 3303 PWs) bands (ev): -47.4757 -47.4757 -22.6013 -22.6012 -19.5479 -19.5386 -19.3831 -19.3741 -19.3336 -19.3326 -17.8981 -17.8972 -7.7976 -7.7973 -4.5736 -4.5726 -4.3247 -4.3246 -4.1738 -4.1723 0.2025 0.2025 1.0391 1.0438 2.1156 2.1218 5.6110 5.6110 9.5584 9.5590 10.4648 10.4665 12.1639 12.1660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4917 0.0904 ( 3297 PWs) bands (ev): -47.4755 -47.4755 -22.5959 -22.5958 -19.5487 -19.5457 -19.3837 -19.3810 -19.3355 -19.3335 -17.8868 -17.8865 -7.8270 -7.8267 -4.4743 -4.4724 -4.4183 -4.4163 -4.2219 -4.2214 0.1492 0.1505 1.1872 1.1893 2.0936 2.0959 5.5301 5.5305 9.6158 9.6162 10.8549 10.8558 11.8187 11.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4917 0.2500 ( 3296 PWs) bands (ev): -47.4751 -47.4751 -22.5909 -22.5907 -19.5426 -19.5393 -19.3789 -19.3763 -19.3381 -19.3344 -17.8896 -17.8893 -7.7701 -7.7696 -4.6037 -4.6022 -4.4754 -4.4736 -4.1785 -4.1771 -0.0150 -0.0131 1.1704 1.1730 2.1313 2.1338 5.3185 5.3194 10.1031 10.1036 11.0422 11.0438 12.2584 12.2611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4917 0.4096 ( 3311 PWs) bands (ev): -47.4747 -47.4747 -22.5862 -22.5860 -19.5399 -19.5351 -19.3770 -19.3717 -19.3389 -19.3342 -17.8879 -17.8873 -7.6592 -7.6587 -4.7981 -4.7958 -4.5252 -4.5223 -4.1058 -4.1032 -0.2275 -0.2251 1.0431 1.0466 2.1908 2.1943 5.0966 5.0986 10.8219 10.8229 11.1041 11.1057 12.8185 12.8231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4069-0.3203 ( 3315 PWs) bands (ev): -47.4745 -47.4745 -22.5861 -22.5860 -19.5448 -19.5383 -19.3814 -19.3750 -19.3392 -19.3368 -17.8647 -17.8641 -7.5085 -7.5083 -4.9606 -4.9572 -4.5355 -4.5332 -4.0533 -4.0492 -0.4212 -0.4201 0.8336 0.8344 2.1883 2.1893 4.9194 4.9215 10.5096 10.5119 12.3698 12.3722 12.8430 12.8442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4069-0.1607 ( 3313 PWs) bands (ev): -47.4748 -47.4748 -22.5941 -22.5939 -19.5443 -19.5358 -19.3803 -19.3729 -19.3406 -19.3356 -17.8703 -17.8695 -7.4677 -7.4675 -4.9616 -4.9583 -4.5158 -4.5123 -4.0088 -4.0047 -0.3499 -0.3479 0.6807 0.6837 2.1806 2.1852 5.0654 5.0673 10.0861 10.0892 12.4903 12.4949 12.9802 12.9816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4069-0.0011 ( 3318 PWs) bands (ev): -47.4753 -47.4753 -22.6030 -22.6028 -19.5371 -19.5268 -19.3698 -19.3631 -19.3413 -19.3343 -17.9012 -17.9001 -7.5027 -7.5025 -4.9192 -4.9161 -4.4471 -4.4436 -3.9753 -3.9706 -0.1630 -0.1583 0.6106 0.6171 2.1728 2.1804 5.2910 5.2926 9.7847 9.7879 11.7505 11.7526 12.9489 12.9519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4069 0.1585 ( 3321 PWs) bands (ev): -47.4756 -47.4756 -22.6063 -22.6060 -19.5355 -19.5220 -19.3679 -19.3574 -19.3378 -19.3335 -17.9260 -17.9249 -7.6063 -7.6060 -4.8158 -4.8128 -4.3570 -4.3547 -4.0102 -4.0057 0.0677 0.0722 0.6540 0.6612 2.1738 2.1833 5.5094 5.5102 9.6804 9.6828 10.9155 10.9168 12.6035 12.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4069 0.3181 ( 3320 PWs) bands (ev): -47.4757 -47.4757 -22.6006 -22.6004 -19.5438 -19.5289 -19.3793 -19.3649 -19.3359 -19.3344 -17.9207 -17.9195 -7.7263 -7.7259 -4.6689 -4.6662 -4.3255 -4.3254 -4.1011 -4.0973 0.1995 0.1995 0.8342 0.8405 2.1726 2.1823 5.6259 5.6259 9.8239 9.8244 10.3795 10.3816 12.3172 12.3193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4069-0.9587 ( 3306 PWs) bands (ev): -47.4755 -47.4755 -22.5905 -22.5904 -19.5508 -19.5411 -19.3863 -19.3770 -19.3388 -19.3358 -17.9014 -17.9006 -7.7987 -7.7983 -4.5327 -4.5299 -4.4172 -4.4140 -4.1774 -4.1741 0.1573 0.1594 1.0815 1.0874 2.1489 2.1564 5.5645 5.5652 10.1411 10.1423 10.4258 10.4285 12.0778 12.0787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4069-0.7991 ( 3301 PWs) bands (ev): -47.4751 -47.4751 -22.5832 -22.5830 -19.5463 -19.5429 -19.3824 -19.3794 -19.3424 -19.3374 -17.8934 -17.8932 -7.7897 -7.7891 -4.6109 -4.6088 -4.4463 -4.4454 -4.1930 -4.1901 0.0144 0.0167 1.2131 1.2159 2.1304 2.1329 5.3438 5.3449 10.5275 10.5279 10.9492 10.9514 11.9996 12.0021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4069-0.6395 ( 3313 PWs) bands (ev): -47.4747 -47.4747 -22.5809 -22.5807 -19.5401 -19.5357 -19.3749 -19.3727 -19.3434 -19.3375 -17.8931 -17.8929 -7.7097 -7.7091 -4.7958 -4.7930 -4.4629 -4.4621 -4.1437 -4.1400 -0.1749 -0.1725 1.1595 1.1624 2.1525 2.1546 5.0855 5.0870 11.0686 11.0699 11.1456 11.1467 12.4916 12.4948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4069-0.4799 ( 3307 PWs) bands (ev): -47.4744 -47.4744 -22.5820 -22.5818 -19.5399 -19.5350 -19.3754 -19.3711 -19.3407 -19.3366 -17.8813 -17.8809 -7.6008 -7.6004 -4.9145 -4.9113 -4.5124 -4.5111 -4.0886 -4.0843 -0.3490 -0.3467 1.0093 1.0122 2.1800 2.1819 4.9214 4.9233 10.9074 10.9089 11.7626 11.7638 12.6415 12.6442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2946-0.2091 ( 3321 PWs) bands (ev): -47.4749 -47.4749 -22.6009 -22.6007 -19.5393 -19.5318 -19.3726 -19.3684 -19.3415 -19.3364 -17.8664 -17.8659 -7.4827 -7.4827 -4.9251 -4.9208 -4.5180 -4.5166 -4.0200 -4.0145 -0.3408 -0.3403 0.7367 0.7385 2.1060 2.1102 4.9838 4.9852 9.8016 9.8045 12.8234 12.8291 13.2804 13.2833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2946-0.0495 ( 3321 PWs) bands (ev): -47.4753 -47.4753 -22.6109 -22.6108 -19.5344 -19.5254 -19.3647 -19.3606 -19.3427 -19.3351 -17.8899 -17.8891 -7.4665 -7.4664 -4.9546 -4.9508 -4.4194 -4.4178 -3.9652 -3.9597 -0.1879 -0.1842 0.5772 0.5828 2.1000 2.1077 5.2213 5.2221 9.4444 9.4479 12.6140 12.6196 12.9743 12.9752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2946 0.1101 ( 3333 PWs) bands (ev): -47.4757 -47.4757 -22.6148 -22.6146 -19.5301 -19.5183 -19.3585 -19.3514 -19.3393 -19.3340 -17.9247 -17.9239 -7.5196 -7.5194 -4.9236 -4.9198 -4.3213 -4.3199 -3.9547 -3.9489 0.0211 0.0265 0.5157 0.5234 2.1217 2.1317 5.4532 5.4535 9.3177 9.3208 11.8087 11.8108 12.4993 12.5027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2946 0.2697 ( 3323 PWs) bands (ev): -47.4758 -47.4758 -22.6081 -22.6078 -19.5355 -19.5197 -19.3684 -19.3537 -19.3363 -19.3344 -17.9351 -17.9340 -7.6225 -7.6221 -4.8006 -4.7970 -4.3009 -4.3008 -4.0191 -4.0137 0.1667 0.1667 0.6088 0.6150 2.1662 2.1772 5.5888 5.5888 9.4670 9.4693 11.1425 11.1440 12.1404 12.1431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2946 0.4293 ( 3318 PWs) bands (ev): -47.4756 -47.4756 -22.5937 -22.5935 -19.5461 -19.5317 -19.3816 -19.3679 -19.3400 -19.3364 -17.9170 -17.9158 -7.7167 -7.7163 -4.6429 -4.6397 -4.3971 -4.3944 -4.1090 -4.1041 0.1249 0.1286 0.8623 0.8700 2.1927 2.2029 5.5592 5.5596 9.9315 9.9330 10.8844 10.8861 11.9634 11.9652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2946-0.8475 ( 3309 PWs) bands (ev): -47.4751 -47.4751 -22.5814 -22.5812 -19.5482 -19.5409 -19.3839 -19.3776 -19.3446 -19.3384 -17.8988 -17.8982 -7.7517 -7.7512 -4.6177 -4.6164 -4.4829 -4.4797 -4.1602 -4.1558 -0.0073 -0.0041 1.0966 1.1027 2.1705 2.1773 5.3584 5.3595 10.6299 10.6314 11.0582 11.0596 11.9730 11.9746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2946-0.6879 ( 3322 PWs) bands (ev): -47.4747 -47.4747 -22.5778 -22.5776 -19.5416 -19.5368 -19.3759 -19.3736 -19.3462 -19.3394 -17.8945 -17.8944 -7.7160 -7.7153 -4.7989 -4.7956 -4.4507 -4.4500 -4.1470 -4.1425 -0.1601 -0.1574 1.1720 1.1750 2.1414 2.1433 5.0838 5.0854 11.0705 11.0737 11.5143 11.5159 12.1178 12.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2946-0.5283 ( 3313 PWs) bands (ev): -47.4744 -47.4744 -22.5821 -22.5818 -19.5371 -19.5311 -19.3686 -19.3673 -19.3434 -19.3378 -17.8887 -17.8886 -7.6353 -7.6348 -4.9105 -4.9062 -4.4825 -4.4820 -4.1015 -4.0960 -0.3018 -0.2994 1.0882 1.0909 2.1342 2.1352 4.8794 4.8813 10.8403 10.8419 12.0229 12.0238 12.3976 12.4011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2946-0.3687 ( 3325 PWs) bands (ev): -47.4745 -47.4745 -22.5904 -22.5902 -19.5381 -19.5318 -19.3710 -19.3679 -19.3406 -19.3373 -17.8722 -17.8721 -7.5478 -7.5476 -4.9247 -4.9200 -4.5314 -4.5306 -4.0634 -4.0574 -0.3810 -0.3794 0.9271 0.9288 2.1238 2.1245 4.8442 4.8460 10.3161 10.3177 12.4901 12.4928 12.8787 12.8828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1823-0.0979 ( 3330 PWs) bands (ev): -47.4754 -47.4754 -22.6195 -22.6194 -19.5316 -19.5248 -19.3614 -19.3588 -19.3418 -19.3344 -17.8750 -17.8744 -7.4819 -7.4819 -4.9195 -4.9152 -4.4097 -4.4089 -3.9978 -3.9913 -0.1830 -0.1814 0.6420 0.6454 2.0167 2.0232 5.1402 5.1414 9.1817 9.1849 12.8620 12.8699 13.4808 13.4846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1823 0.0617 ( 3324 PWs) bands (ev): -47.4758 -47.4758 -22.6255 -22.6253 -19.5257 -19.5181 -19.3513 -19.3493 -19.3404 -19.3333 -17.9091 -17.9085 -7.4768 -7.4767 -4.9816 -4.9774 -4.2834 -4.2830 -3.9418 -3.9357 -0.0105 -0.0066 0.4887 0.4948 2.0338 2.0430 5.3760 5.3765 9.0224 9.0257 12.2810 12.2847 12.9302 12.9325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1823 0.2213 ( 3325 PWs) bands (ev): -47.4759 -47.4759 -22.6201 -22.6198 -19.5269 -19.5151 -19.3554 -19.3459 -19.3356 -19.3331 -17.9342 -17.9337 -7.5278 -7.5275 -4.9349 -4.9310 -4.2616 -4.2615 -3.9474 -3.9416 0.1178 0.1179 0.4683 0.4736 2.1006 2.1110 5.5194 5.5194 9.1686 9.1716 11.6048 11.6067 12.5037 12.5070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1823 0.3809 ( 3322 PWs) bands (ev): -47.4756 -47.4756 -22.6040 -22.6037 -19.5372 -19.5227 -19.3699 -19.3578 -19.3392 -19.3349 -17.9265 -17.9254 -7.6095 -7.6091 -4.7972 -4.7938 -4.3610 -4.3590 -4.0193 -4.0139 0.0696 0.0746 0.6503 0.6583 2.1796 2.1900 5.5158 5.5161 9.6254 9.6279 11.2642 11.2658 12.2363 12.2394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1823 0.5405 ( 3313 PWs) bands (ev): -47.4752 -47.4752 -22.5865 -22.5862 -19.5459 -19.5358 -19.3810 -19.3727 -19.3439 -19.3373 -17.9031 -17.9021 -7.6697 -7.6692 -4.6807 -4.6788 -4.5103 -4.5059 -4.0947 -4.0899 -0.0695 -0.0652 0.9020 0.9094 2.2084 2.2168 5.3553 5.3562 10.3277 10.3296 11.2922 11.2937 12.1600 12.1629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1823-0.7363 ( 3317 PWs) bands (ev): -47.4747 -47.4747 -22.5783 -22.5781 -19.5431 -19.5385 -19.3782 -19.3752 -19.3456 -19.3387 -17.8915 -17.8911 -7.6770 -7.6765 -4.7983 -4.7957 -4.4887 -4.4868 -4.1227 -4.1183 -0.2036 -0.2005 1.0730 1.0777 2.1768 2.1813 5.1010 5.1025 10.9582 10.9603 11.5723 11.5739 12.2199 12.2225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1823-0.5767 ( 3311 PWs) bands (ev): -47.4744 -47.4744 -22.5824 -22.5821 -19.5367 -19.5307 -19.3680 -19.3670 -19.3432 -19.3376 -17.8892 -17.8892 -7.6381 -7.6377 -4.9101 -4.9059 -4.4809 -4.4804 -4.1030 -4.0975 -0.2989 -0.2965 1.0951 1.0977 2.1328 2.1336 4.8779 4.8798 10.8385 10.8399 11.9730 11.9737 12.4357 12.4390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1823-0.4171 ( 3324 PWs) bands (ev): -47.4745 -47.4745 -22.5938 -22.5936 -19.5336 -19.5273 -19.3641 -19.3623 -19.3401 -19.3357 -17.8783 -17.8783 -7.5806 -7.5803 -4.9029 -4.8975 -4.5247 -4.5242 -4.0774 -4.0706 -0.3448 -0.3429 1.0018 1.0039 2.0897 2.0900 4.8016 4.8035 10.2218 10.2226 12.3896 12.3924 12.9440 12.9483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1823-0.2575 ( 3328 PWs) bands (ev): -47.4749 -47.4749 -22.6073 -22.6072 -19.5341 -19.5276 -19.3653 -19.3628 -19.3405 -19.3353 -17.8651 -17.8648 -7.5244 -7.5244 -4.8539 -4.8484 -4.5374 -4.5367 -4.0506 -4.0435 -0.3096 -0.3088 0.8386 0.8400 2.0436 2.0467 4.9099 4.9116 9.6098 9.6122 12.7632 12.7674 13.5710 13.5742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0699 0.0133 ( 3331 PWs) bands (ev): -47.4758 -47.4758 -22.6333 -22.6332 -19.5248 -19.5208 -19.3543 -19.3517 -19.3373 -19.3314 -17.8867 -17.8860 -7.5068 -7.5067 -4.9361 -4.9321 -4.2667 -4.2651 -3.9941 -3.9880 -0.0213 -0.0197 0.5930 0.5967 1.9573 1.9642 5.3145 5.3154 8.7916 8.7946 12.2870 12.2910 13.4808 13.4831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0699 0.1729 ( 3318 PWs) bands (ev): -47.4759 -47.4759 -22.6311 -22.6309 -19.5211 -19.5159 -19.3482 -19.3448 -19.3339 -19.3324 -17.9186 -17.9185 -7.4933 -7.4932 -4.9951 -4.9913 -4.2256 -4.2256 -3.9342 -3.9288 0.0753 0.0754 0.4738 0.4778 2.0182 2.0267 5.4514 5.4515 8.9206 8.9237 11.6938 11.6957 13.1869 13.1890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0699 0.3325 ( 3323 PWs) bands (ev): -47.4757 -47.4757 -22.6164 -22.6162 -19.5283 -19.5178 -19.3567 -19.3513 -19.3378 -19.3321 -17.9254 -17.9246 -7.5229 -7.5227 -4.9368 -4.9336 -4.3202 -4.3185 -3.9497 -3.9448 0.0261 0.0308 0.5302 0.5370 2.1235 2.1323 5.4546 5.4555 9.3825 9.3856 11.3227 11.3242 12.9328 12.9361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0699 0.4921 ( 3320 PWs) bands (ev): -47.4752 -47.4752 -22.5959 -22.5958 -19.5406 -19.5299 -19.3748 -19.3670 -19.3412 -19.3347 -17.9044 -17.9032 -7.5735 -7.5732 -4.8222 -4.8193 -4.4811 -4.4768 -4.0187 -4.0145 -0.1260 -0.1213 0.7226 0.7295 2.2059 2.2136 5.3289 5.3306 10.0979 10.1006 11.2501 11.2515 12.7775 12.7812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0699 0.6517 ( 3316 PWs) bands (ev): -47.4747 -47.4747 -22.5822 -22.5821 -19.5448 -19.5390 -19.3815 -19.3758 -19.3422 -19.3364 -17.8854 -17.8846 -7.6064 -7.6060 -4.8235 -4.8214 -4.5410 -4.5374 -4.0770 -4.0735 -0.2685 -0.2652 0.9190 0.9240 2.2188 2.2239 5.1201 5.1221 10.8378 10.8399 11.3870 11.3880 12.6405 12.6439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0699-0.6251 ( 3311 PWs) bands (ev): -47.4745 -47.4745 -22.5828 -22.5826 -19.5390 -19.5339 -19.3743 -19.3700 -19.3403 -19.3361 -17.8826 -17.8822 -7.6082 -7.6078 -4.9125 -4.9092 -4.5097 -4.5084 -4.0920 -4.0877 -0.3421 -0.3399 1.0263 1.0290 2.1768 2.1786 4.9176 4.9196 10.9062 10.9077 11.6942 11.6954 12.6820 12.6847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0699-0.4655 ( 3332 PWs) bands (ev): -47.4745 -47.4745 -22.5946 -22.5944 -19.5324 -19.5268 -19.3638 -19.3620 -19.3378 -19.3337 -17.8800 -17.8799 -7.5925 -7.5923 -4.8992 -4.8943 -4.5227 -4.5221 -4.0879 -4.0818 -0.3449 -0.3432 1.0259 1.0277 2.1108 2.1112 4.8214 4.8231 10.2474 10.2482 12.1079 12.1101 13.0912 13.0946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0699-0.3059 ( 3334 PWs) bands (ev): -47.4749 -47.4749 -22.6104 -22.6103 -19.5304 -19.5254 -19.3614 -19.3600 -19.3377 -19.3330 -17.8670 -17.8668 -7.5718 -7.5717 -4.7811 -4.7747 -4.5634 -4.5625 -4.0860 -4.0783 -0.2853 -0.2842 0.9414 0.9429 2.0326 2.0340 4.8893 4.8910 9.5358 9.5377 12.4617 12.4642 13.7032 13.7063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0699-0.1463 ( 3328 PWs) bands (ev): -47.4754 -47.4754 -22.6248 -22.6247 -19.5299 -19.5251 -19.3617 -19.3587 -19.3381 -19.3324 -17.8633 -17.8628 -7.5423 -7.5422 -4.8050 -4.8005 -4.4445 -4.4415 -4.0588 -4.0510 -0.1656 -0.1654 0.7826 0.7844 1.9682 1.9724 5.0906 5.0922 9.0127 9.0154 12.6214 12.6259 13.9254 13.9313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0636 0.1867 ( 3314 PWs) bands (ev): -47.4759 -47.4759 -22.6275 -22.6275 -19.5173 -19.5170 -19.3475 -19.3471 -19.3285 -19.3282 -17.9314 -17.9311 -7.5379 -7.5378 -4.9834 -4.9822 -4.2514 -4.2514 -3.9291 -3.9273 0.0993 0.0993 0.5542 0.5551 2.0880 2.0902 5.5112 5.5112 9.3352 9.3371 10.5523 10.5529 13.5462 13.5471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0636 0.3463 ( 3316 PWs) bands (ev): -47.4757 -47.4757 -22.6199 -22.6199 -19.5237 -19.5174 -19.3548 -19.3501 -19.3328 -19.3271 -17.9268 -17.9259 -7.5384 -7.5382 -4.9624 -4.9611 -4.3196 -4.3173 -3.9405 -3.9393 0.0391 0.0420 0.5830 0.5862 2.1317 2.1344 5.4611 5.4628 9.7001 9.7016 10.4386 10.4396 13.5635 13.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0636 0.5059 ( 3316 PWs) bands (ev): -47.4753 -47.4753 -22.6055 -22.6055 -19.5352 -19.5264 -19.3713 -19.3630 -19.3342 -19.3293 -17.8992 -17.8980 -7.5708 -7.5706 -4.8712 -4.8682 -4.4643 -4.4595 -4.0068 -4.0054 -0.1111 -0.1082 0.7431 0.7463 2.1753 2.1780 5.2918 5.2946 10.0447 10.0465 10.8807 10.8824 13.4605 13.4663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0636 0.6655 ( 3315 PWs) bands (ev): -47.4748 -47.4748 -22.5939 -22.5938 -19.5391 -19.5322 -19.3777 -19.3689 -19.3339 -19.3306 -17.8815 -17.8805 -7.6033 -7.6030 -4.8383 -4.8345 -4.5540 -4.5484 -4.0713 -4.0690 -0.2622 -0.2604 0.9329 0.9351 2.2012 2.2031 5.0836 5.0866 10.4187 10.4205 11.3634 11.3654 13.2232 13.2270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0636 0.8251 ( 3322 PWs) bands (ev): -47.4745 -47.4745 -22.5908 -22.5907 -19.5338 -19.5294 -19.3713 -19.3652 -19.3318 -19.3300 -17.8834 -17.8828 -7.6208 -7.6206 -4.9014 -4.8996 -4.5255 -4.5221 -4.1054 -4.1028 -0.3473 -0.3464 1.0638 1.0649 2.2053 2.2061 4.9304 4.9324 10.8628 10.8640 11.1604 11.1620 13.1823 13.1851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0636-0.4517 ( 3328 PWs) bands (ev): -47.4745 -47.4745 -22.5949 -22.5949 -19.5289 -19.5274 -19.3640 -19.3632 -19.3303 -19.3291 -17.8852 -17.8852 -7.6306 -7.6306 -4.8920 -4.8903 -4.5097 -4.5092 -4.1199 -4.1177 -0.3450 -0.3448 1.0999 1.1003 2.1839 2.1843 4.8987 4.8992 10.4915 10.4928 11.3838 11.3851 13.2657 13.2671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0636-0.2921 ( 3321 PWs) bands (ev): -47.4748 -47.4748 -22.6032 -22.6032 -19.5311 -19.5279 -19.3675 -19.3637 -19.3316 -19.3296 -17.8779 -17.8775 -7.6340 -7.6338 -4.7829 -4.7791 -4.5413 -4.5379 -4.1144 -4.1106 -0.2611 -0.2607 1.0339 1.0343 2.1395 2.1405 5.0067 5.0081 9.8652 9.8670 11.7201 11.7216 13.6529 13.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0636-0.1325 ( 3323 PWs) bands (ev): -47.4753 -47.4753 -22.6140 -22.6140 -19.5326 -19.5271 -19.3686 -19.3630 -19.3325 -19.3290 -17.8806 -17.8798 -7.6166 -7.6163 -4.7735 -4.7697 -4.4717 -4.4684 -4.0661 -4.0625 -0.1183 -0.1172 0.8742 0.8750 2.0923 2.0935 5.2117 5.2137 9.3997 9.4019 11.6156 11.6175 13.4868 13.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0636 0.0271 ( 3317 PWs) bands (ev): -47.4757 -47.4757 -22.6242 -22.6242 -19.5259 -19.5206 -19.3588 -19.3544 -19.3316 -19.3274 -17.9060 -17.9051 -7.5750 -7.5748 -4.9014 -4.8992 -4.3094 -4.3078 -3.9894 -3.9868 0.0285 0.0302 0.6782 0.6797 2.0709 2.0724 5.4132 5.4147 9.2062 9.2084 11.0579 11.0589 13.4892 13.4935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1759 0.2979 ( 3319 PWs) bands (ev): -47.4757 -47.4757 -22.6201 -22.6200 -19.5241 -19.5178 -19.3556 -19.3509 -19.3324 -19.3270 -17.9249 -17.9240 -7.5469 -7.5467 -4.9524 -4.9512 -4.3204 -4.3181 -3.9467 -3.9459 0.0403 0.0430 0.6008 0.6036 2.1289 2.1307 5.4593 5.4611 9.6760 9.6773 10.4456 10.4468 13.5677 13.5712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1759 0.4575 ( 3314 PWs) bands (ev): -47.4753 -47.4753 -22.6083 -22.6083 -19.5332 -19.5241 -19.3693 -19.3598 -19.3344 -19.3285 -17.9021 -17.9008 -7.5137 -7.5135 -4.9580 -4.9552 -4.4370 -4.4324 -3.9727 -3.9709 -0.1239 -0.1207 0.6383 0.6411 2.1756 2.1768 5.2858 5.2889 10.0313 10.0336 10.9369 10.9387 13.6988 13.7029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1759 0.6171 ( 3311 PWs) bands (ev): -47.4748 -47.4748 -22.5953 -22.5953 -19.5424 -19.5328 -19.3817 -19.3698 -19.3338 -19.3300 -17.8763 -17.8750 -7.5260 -7.5257 -4.9364 -4.9326 -4.5265 -4.5209 -4.0374 -4.0347 -0.2870 -0.2848 0.7734 0.7749 2.2124 2.2132 5.0863 5.0900 10.3796 10.3821 11.6036 11.6066 13.3133 13.3148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1759 0.7767 ( 3322 PWs) bands (ev): -47.4745 -47.4745 -22.5893 -22.5893 -19.5408 -19.5331 -19.3801 -19.3695 -19.3326 -19.3301 -17.8731 -17.8721 -7.5651 -7.5649 -4.9364 -4.9334 -4.5463 -4.5413 -4.0799 -4.0764 -0.3735 -0.3722 0.9349 0.9358 2.2253 2.2258 4.9477 4.9510 10.7962 10.7983 11.5000 11.5026 13.2183 13.2232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1759 0.9363 ( 3321 PWs) bands (ev): -47.4745 -47.4745 -22.5915 -22.5915 -19.5334 -19.5292 -19.3711 -19.3649 -19.3313 -19.3296 -17.8830 -17.8824 -7.6191 -7.6189 -4.9009 -4.8991 -4.5277 -4.5241 -4.1053 -4.1027 -0.3495 -0.3487 1.0614 1.0623 2.2059 2.2066 4.9289 4.9309 10.7893 10.7907 11.2105 11.2120 13.2230 13.2260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1759-0.3405 ( 3313 PWs) bands (ev): -47.4748 -47.4748 -22.5983 -22.5982 -19.5309 -19.5301 -19.3674 -19.3667 -19.3313 -19.3306 -17.8835 -17.8835 -7.6764 -7.6761 -4.7754 -4.7742 -4.5067 -4.5061 -4.1414 -4.1402 -0.2348 -0.2340 1.1139 1.1145 2.1579 2.1589 5.0416 5.0419 10.0734 10.0748 11.4454 11.4456 13.3662 13.3685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1759-0.1809 ( 3321 PWs) bands (ev): -47.4753 -47.4753 -22.6072 -22.6071 -19.5354 -19.5323 -19.3720 -19.3692 -19.3318 -19.3303 -17.8796 -17.8792 -7.7088 -7.7085 -4.6214 -4.6167 -4.5150 -4.5103 -4.1438 -4.1414 -0.0778 -0.0767 1.0567 1.0581 2.1038 2.1054 5.2429 5.2439 9.5005 9.5020 11.3930 11.3939 12.9404 12.9441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1759-0.0213 ( 3317 PWs) bands (ev): -47.4757 -47.4757 -22.6168 -22.6167 -19.5350 -19.5282 -19.3701 -19.3646 -19.3307 -19.3284 -17.8923 -17.8914 -7.6883 -7.6880 -4.7238 -4.7221 -4.3472 -4.3456 -4.0874 -4.0859 0.0641 0.0654 0.8880 0.8902 2.0779 2.0801 5.4386 5.4398 9.2127 9.2141 10.9706 10.9714 12.9649 12.9698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1759 0.1383 ( 3319 PWs) bands (ev): -47.4758 -47.4758 -22.6229 -22.6229 -19.5270 -19.5198 -19.3598 -19.3543 -19.3295 -19.3270 -17.9176 -17.9167 -7.6199 -7.6196 -4.8670 -4.8664 -4.2650 -4.2650 -4.0005 -3.9999 0.1199 0.1199 0.6961 0.6980 2.0905 2.0927 5.5242 5.5242 9.2983 9.2995 10.5347 10.5359 13.2654 13.2702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2882 0.4091 ( 3316 PWs) bands (ev): -47.4753 -47.4753 -22.6042 -22.6041 -19.5355 -19.5259 -19.3709 -19.3624 -19.3362 -19.3304 -17.9033 -17.9020 -7.5355 -7.5352 -4.9133 -4.9105 -4.4535 -4.4489 -3.9862 -3.9839 -0.1244 -0.1207 0.6687 0.6731 2.1883 2.1927 5.3023 5.3051 10.1299 10.1324 10.8897 10.8912 13.3909 13.3946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2882 0.5687 ( 3315 PWs) bands (ev): -47.4748 -47.4748 -22.5928 -22.5927 -19.5456 -19.5353 -19.3844 -19.3725 -19.3360 -19.3317 -17.8746 -17.8733 -7.4864 -7.4861 -4.9786 -4.9752 -4.5094 -4.5041 -4.0235 -4.0207 -0.3078 -0.3050 0.6918 0.6943 2.2238 2.2264 5.1013 5.1049 10.4425 10.4455 11.7270 11.7299 13.0988 13.0995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2882 0.7283 ( 3317 PWs) bands (ev): -47.4745 -47.4745 -22.5853 -22.5852 -19.5489 -19.5396 -19.3884 -19.3762 -19.3351 -19.3324 -17.8628 -17.8616 -7.5037 -7.5034 -4.9924 -4.9893 -4.5256 -4.5212 -4.0672 -4.0640 -0.4036 -0.4019 0.8009 0.8015 2.2401 2.2407 4.9677 4.9714 10.8167 10.8195 11.9666 11.9700 12.8424 12.8437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2882 0.8879 ( 3316 PWs) bands (ev): -47.4745 -47.4745 -22.5857 -22.5856 -19.5419 -19.5351 -19.3809 -19.3714 -19.3349 -19.3322 -17.8749 -17.8740 -7.5736 -7.5733 -4.9298 -4.9272 -4.5408 -4.5368 -4.0811 -4.0780 -0.3712 -0.3695 0.9477 0.9496 2.2253 2.2266 4.9567 4.9597 11.1284 11.1305 11.2668 11.2686 12.9501 12.9529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2882 1.0475 ( 3316 PWs) bands (ev): -47.4747 -47.4747 -22.5909 -22.5908 -19.5365 -19.5325 -19.3737 -19.3692 -19.3355 -19.3323 -17.8869 -17.8864 -7.6720 -7.6716 -4.7895 -4.7875 -4.5197 -4.5166 -4.1188 -4.1168 -0.2248 -0.2230 1.0833 1.0857 2.1792 2.1814 5.0789 5.0806 10.4824 10.4835 11.2439 11.2454 13.0047 13.0095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2882-0.2293 ( 3309 PWs) bands (ev): -47.4752 -47.4752 -22.5974 -22.5973 -19.5391 -19.5376 -19.3758 -19.3746 -19.3349 -19.3325 -17.8845 -17.8844 -7.7595 -7.7591 -4.5946 -4.5939 -4.4835 -4.4827 -4.1814 -4.1811 -0.0357 -0.0342 1.1573 1.1586 2.1186 2.1197 5.2894 5.2898 9.7958 9.7967 11.2024 11.2037 12.4339 12.4360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2882-0.0697 ( 3308 PWs) bands (ev): -47.4756 -47.4756 -22.6044 -22.6043 -19.5444 -19.5396 -19.3798 -19.3756 -19.3328 -19.3312 -17.8850 -17.8845 -7.7901 -7.7898 -4.5400 -4.5385 -4.3959 -4.3942 -4.1882 -4.1876 0.1169 0.1180 1.1003 1.1029 2.0861 2.0892 5.4903 5.4909 9.3757 9.3764 10.9196 10.9202 12.2088 12.2109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2882 0.0899 ( 3318 PWs) bands (ev): -47.4758 -47.4758 -22.6106 -22.6105 -19.5407 -19.5311 -19.3759 -19.3672 -19.3316 -19.3298 -17.9018 -17.9008 -7.7416 -7.7413 -4.6711 -4.6709 -4.2996 -4.2996 -4.1180 -4.1174 0.1687 0.1687 0.9207 0.9246 2.1049 2.1101 5.5705 5.5705 9.3743 9.3750 10.5163 10.5178 12.5909 12.5949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2882 0.2495 ( 3313 PWs) bands (ev): -47.4756 -47.4756 -22.6115 -22.6114 -19.5333 -19.5232 -19.3669 -19.3595 -19.3332 -19.3294 -17.9161 -17.9150 -7.6376 -7.6373 -4.8087 -4.8073 -4.3525 -4.3500 -4.0211 -4.0197 0.0714 0.0740 0.7482 0.7527 2.1456 2.1511 5.4889 5.4903 9.7590 9.7601 10.3978 10.3996 13.1007 13.1061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4006 0.5203 ( 3318 PWs) bands (ev): -47.4748 -47.4748 -22.5873 -22.5872 -19.5473 -19.5386 -19.3849 -19.3756 -19.3395 -19.3346 -17.8774 -17.8762 -7.5078 -7.5075 -4.9285 -4.9256 -4.5311 -4.5262 -4.0283 -4.0253 -0.3227 -0.3194 0.7288 0.7331 2.2357 2.2402 5.1225 5.1253 10.5655 10.5684 11.6716 11.6733 12.8926 12.8944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4006 0.6799 ( 3319 PWs) bands (ev): -47.4745 -47.4745 -22.5805 -22.5805 -19.5540 -19.5461 -19.3924 -19.3823 -19.3381 -19.3358 -17.8573 -17.8563 -7.4682 -7.4679 -5.0108 -5.0084 -4.5187 -4.5152 -4.0561 -4.0540 -0.4435 -0.4418 0.7322 0.7333 2.2528 2.2542 4.9920 4.9951 10.8664 10.8693 12.3340 12.3367 12.4602 12.4613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4006 0.8395 ( 3314 PWs) bands (ev): -47.4745 -47.4745 -22.5801 -22.5800 -19.5501 -19.5434 -19.3887 -19.3797 -19.3383 -19.3357 -17.8649 -17.8640 -7.5141 -7.5139 -4.9676 -4.9653 -4.5328 -4.5296 -4.0645 -4.0619 -0.4184 -0.4163 0.8202 0.8226 2.2450 2.2469 4.9846 4.9876 11.0328 11.0354 11.8188 11.8203 12.6348 12.6367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4006 0.9991 ( 3313 PWs) bands (ev): -47.4747 -47.4747 -22.5846 -22.5844 -19.5428 -19.5370 -19.3799 -19.3737 -19.3401 -19.3349 -17.8860 -17.8853 -7.6244 -7.6240 -4.8155 -4.8131 -4.5408 -4.5372 -4.0844 -4.0816 -0.2522 -0.2493 0.9611 0.9654 2.2098 2.2141 5.1106 5.1129 10.9312 10.9335 11.1146 11.1153 12.7737 12.7776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4006 1.1587 ( 3299 PWs) bands (ev): -47.4751 -47.4751 -22.5893 -22.5891 -19.5439 -19.5384 -19.3799 -19.3756 -19.3394 -19.3350 -17.8932 -17.8927 -7.7523 -7.7518 -4.6125 -4.6097 -4.4980 -4.4944 -4.1548 -4.1527 -0.0210 -0.0186 1.1163 1.1205 2.1507 2.1553 5.3299 5.3311 10.2914 10.2918 10.8831 10.8844 12.3831 12.3870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4006-0.1181 ( 3291 PWs) bands (ev): -47.4755 -47.4755 -22.5927 -22.5926 -19.5498 -19.5483 -19.3848 -19.3832 -19.3366 -19.3344 -17.8876 -17.8875 -7.8387 -7.8384 -4.4525 -4.4513 -4.4257 -4.4244 -4.2329 -4.2321 0.1609 0.1622 1.2181 1.2195 2.0945 2.0956 5.5443 5.5447 9.7215 9.7217 10.8462 10.8471 11.6740 11.6751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4006 0.0415 ( 3298 PWs) bands (ev): -47.4757 -47.4757 -22.5961 -22.5960 -19.5523 -19.5460 -19.3868 -19.3805 -19.3346 -19.3340 -17.8915 -17.8909 -7.8395 -7.8393 -4.4960 -4.4948 -4.3382 -4.3381 -4.2252 -4.2238 0.2217 0.2217 1.1547 1.1584 2.0990 2.1038 5.6302 5.6302 9.5840 9.5843 10.5892 10.5904 11.7681 11.7690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4006 0.2011 ( 3299 PWs) bands (ev): -47.4755 -47.4755 -22.5982 -22.5980 -19.5452 -19.5346 -19.3807 -19.3711 -19.3362 -19.3334 -17.9047 -17.9037 -7.7523 -7.7519 -4.6160 -4.6138 -4.3970 -4.3941 -4.1283 -4.1259 0.1263 0.1286 0.9728 0.9784 2.1525 2.1598 5.5358 5.5367 9.9364 9.9373 10.4042 10.4065 12.4481 12.4519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4006 0.3607 ( 3310 PWs) bands (ev): -47.4752 -47.4752 -22.5952 -22.5950 -19.5410 -19.5311 -19.3760 -19.3685 -19.3393 -19.3337 -17.9024 -17.9013 -7.6197 -7.6194 -4.7704 -4.7671 -4.4965 -4.4916 -4.0456 -4.0426 -0.0970 -0.0930 0.8142 0.8202 2.2016 2.2084 5.3307 5.3327 10.3159 10.3181 10.8229 10.8241 12.8894 12.8940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5129 0.6315 ( 3323 PWs) bands (ev): -47.4745 -47.4745 -22.5773 -22.5772 -19.5534 -19.5491 -19.3908 -19.3852 -19.3409 -19.3385 -17.8590 -17.8584 -7.4770 -7.4768 -4.9809 -4.9796 -4.5350 -4.5326 -4.0480 -4.0459 -0.4641 -0.4623 0.7543 0.7566 2.2516 2.2537 5.0000 5.0019 10.8899 10.8916 12.1982 12.2007 12.5584 12.5611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5129 0.7911 ( 3324 PWs) bands (ev): -47.4745 -47.4745 -22.5775 -22.5774 -19.5541 -19.5495 -19.3914 -19.3856 -19.3408 -19.3386 -17.8576 -17.8570 -7.4683 -7.4681 -4.9884 -4.9871 -4.5337 -4.5312 -4.0453 -4.0435 -0.4699 -0.4683 0.7387 0.7407 2.2529 2.2549 5.0016 5.0034 10.8614 10.8633 12.2529 12.2551 12.5659 12.5690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5129 0.9507 ( 3311 PWs) bands (ev): -47.4747 -47.4747 -22.5823 -22.5821 -19.5473 -19.5408 -19.3837 -19.3777 -19.3430 -19.3371 -17.8814 -17.8806 -7.5531 -7.5528 -4.8603 -4.8586 -4.5464 -4.5422 -4.0497 -4.0459 -0.3131 -0.3094 0.8121 0.8176 2.2347 2.2403 5.1312 5.1329 10.6404 10.6426 11.7646 11.7662 12.6016 12.6046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5129 1.1103 ( 3315 PWs) bands (ev): -47.4752 -47.4752 -22.5867 -22.5865 -19.5458 -19.5365 -19.3811 -19.3736 -19.3429 -19.3368 -17.9012 -17.9003 -7.6926 -7.6922 -4.6600 -4.6575 -4.5131 -4.5084 -4.1084 -4.1043 -0.0535 -0.0496 0.9562 0.9629 2.1974 2.2051 5.3517 5.3530 10.4517 10.4534 10.9728 10.9740 12.3504 12.3536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5129 1.2699 ( 3301 PWs) bands (ev): -47.4755 -47.4755 -22.5874 -22.5872 -19.5530 -19.5447 -19.3884 -19.3802 -19.3396 -19.3366 -17.8989 -17.8982 -7.8213 -7.8209 -4.4941 -4.4911 -4.4253 -4.4218 -4.2016 -4.1982 0.1715 0.1734 1.1446 1.1501 2.1385 2.1453 5.5753 5.5759 10.2108 10.2119 10.4801 10.4826 11.8655 11.8663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5129-0.0069 ( 3296 PWs) bands (ev): -47.4756 -47.4756 -22.5863 -22.5863 -19.5567 -19.5555 -19.3902 -19.3889 -19.3373 -19.3372 -17.8912 -17.8911 -7.8780 -7.8780 -4.4259 -4.4253 -4.3630 -4.3630 -4.2611 -4.2605 0.2546 0.2546 1.2715 1.2724 2.0939 2.0950 5.6750 5.6750 9.9258 9.9259 10.6291 10.6294 11.2803 11.2804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5129 0.1527 ( 3297 PWs) bands (ev): -47.4755 -47.4755 -22.5862 -22.5861 -19.5538 -19.5474 -19.3889 -19.3825 -19.3397 -19.3368 -17.8960 -17.8955 -7.8365 -7.8362 -4.4691 -4.4659 -4.4294 -4.4256 -4.2182 -4.2151 0.1787 0.1804 1.1935 1.1981 2.1246 2.1302 5.5778 5.5784 10.1815 10.1821 10.5603 10.5621 11.7075 11.7082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5129 0.3123 ( 3310 PWs) bands (ev): -47.4751 -47.4751 -22.5854 -22.5852 -19.5464 -19.5379 -19.3818 -19.3749 -19.3430 -19.3370 -17.8998 -17.8990 -7.7165 -7.7160 -4.6373 -4.6349 -4.5094 -4.5051 -4.1273 -4.1234 -0.0366 -0.0331 1.0119 1.0182 2.1871 2.1944 5.3522 5.3534 10.5398 10.5413 10.8929 10.8940 12.3065 12.3096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5129 0.4719 ( 3309 PWs) bands (ev): -47.4747 -47.4747 -22.5815 -22.5814 -19.5466 -19.5405 -19.3830 -19.3774 -19.3432 -19.3372 -17.8832 -17.8824 -7.5746 -7.5743 -4.8421 -4.8404 -4.5452 -4.5413 -4.0613 -4.0574 -0.2969 -0.2932 0.8534 0.8589 2.2300 2.2356 5.1289 5.1305 10.7066 10.7086 11.6765 11.6780 12.5645 12.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3857-0.2580 ( 3320 PWs) bands (ev): -47.4745 -47.4745 -22.5790 -22.5790 -19.5526 -19.5486 -19.3888 -19.3857 -19.3415 -19.3397 -17.8563 -17.8561 -7.4587 -7.4587 -4.9887 -4.9871 -4.5371 -4.5358 -4.0351 -4.0330 -0.4814 -0.4810 0.7318 0.7326 2.2339 2.2357 4.9833 4.9839 10.6809 10.6828 12.4388 12.4402 12.6928 12.6945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3857-0.0984 ( 3314 PWs) bands (ev): -47.4748 -47.4748 -22.5851 -22.5849 -19.5484 -19.5411 -19.3842 -19.3785 -19.3436 -19.3378 -17.8754 -17.8746 -7.4881 -7.4880 -4.9177 -4.9159 -4.5391 -4.5353 -4.0149 -4.0108 -0.3638 -0.3603 0.7009 0.7061 2.2283 2.2342 5.1238 5.1240 10.3533 10.3560 12.4043 12.4065 12.5366 12.5403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3857 0.0612 ( 3309 PWs) bands (ev): -47.4752 -47.4752 -22.5908 -22.5905 -19.5437 -19.5324 -19.3780 -19.3693 -19.3439 -19.3368 -17.9049 -17.9039 -7.6024 -7.6021 -4.7631 -4.7607 -4.4955 -4.4915 -4.0457 -4.0405 -0.1165 -0.1114 0.7685 0.7763 2.2150 2.2239 5.3452 5.3457 10.1015 10.1039 11.6758 11.6777 12.1823 12.1861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3857 0.2208 ( 3313 PWs) bands (ev): -47.4755 -47.4755 -22.5909 -22.5907 -19.5487 -19.5350 -19.3845 -19.3712 -19.3404 -19.3369 -17.9133 -17.9122 -7.7463 -7.7458 -4.5991 -4.5959 -4.4062 -4.4035 -4.1357 -4.1307 0.1405 0.1438 0.9309 0.9384 2.1881 2.1980 5.5692 5.5696 10.0171 10.0183 10.8310 10.8327 11.8580 11.8592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3857 0.3804 ( 3300 PWs) bands (ev): -47.4756 -47.4756 -22.5860 -22.5859 -19.5574 -19.5477 -19.3923 -19.3823 -19.3383 -19.3380 -17.9014 -17.9006 -7.8488 -7.8485 -4.4747 -4.4713 -4.3634 -4.3632 -4.2237 -4.2199 0.2533 0.2533 1.1579 1.1637 2.1378 2.1457 5.6818 5.6818 10.1420 10.1433 10.4270 10.4300 11.5679 11.5714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3857-0.8964 ( 3300 PWs) bands (ev): -47.4755 -47.4755 -22.5814 -22.5812 -19.5555 -19.5537 -19.3902 -19.3881 -19.3413 -19.3382 -17.8940 -17.8939 -7.8626 -7.8622 -4.4441 -4.4418 -4.4178 -4.4171 -4.2458 -4.2431 0.1990 0.2007 1.2803 1.2821 2.1063 2.1076 5.5955 5.5961 10.4007 10.4013 10.6714 10.6725 11.3547 11.3560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3857-0.7368 ( 3300 PWs) bands (ev): -47.4751 -47.4751 -22.5794 -22.5792 -19.5487 -19.5435 -19.3845 -19.3799 -19.3450 -19.3390 -17.8968 -17.8964 -7.7836 -7.7830 -4.6144 -4.6121 -4.4497 -4.4475 -4.1873 -4.1832 0.0190 0.0218 1.1868 1.1914 2.1436 2.1485 5.3577 5.3589 10.7889 10.7907 11.0139 11.0154 11.8686 11.8690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3857-0.5772 ( 3312 PWs) bands (ev): -47.4747 -47.4747 -22.5782 -22.5780 -19.5444 -19.5398 -19.3798 -19.3765 -19.3457 -19.3388 -17.8895 -17.8891 -7.6505 -7.6500 -4.8022 -4.8000 -4.5080 -4.5054 -4.1074 -4.1028 -0.2309 -0.2276 1.0105 1.0158 2.1954 2.2007 5.1115 5.1128 10.8731 10.8749 11.7681 11.7705 12.1531 12.1557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3857-0.4176 ( 3328 PWs) bands (ev): -47.4745 -47.4745 -22.5772 -22.5770 -19.5482 -19.5460 -19.3845 -19.3828 -19.3427 -19.3394 -17.8672 -17.8670 -7.5236 -7.5234 -4.9423 -4.9404 -4.5351 -4.5335 -4.0596 -4.0561 -0.4317 -0.4295 0.8468 0.8499 2.2250 2.2275 4.9729 4.9741 10.8968 10.8979 12.2130 12.2175 12.4494 12.4511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2734-0.1468 ( 3320 PWs) bands (ev): -47.4748 -47.4748 -22.5917 -22.5916 -19.5457 -19.5376 -19.3813 -19.3749 -19.3421 -19.3368 -17.8707 -17.8699 -7.4619 -7.4618 -4.9583 -4.9553 -4.5205 -4.5173 -4.0036 -3.9994 -0.3644 -0.3620 0.6683 0.6720 2.1905 2.1956 5.0795 5.0808 10.1237 10.1268 12.5652 12.5692 12.8707 12.8713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2734 0.0128 ( 3308 PWs) bands (ev): -47.4752 -47.4752 -22.5997 -22.5995 -19.5390 -19.5281 -19.3717 -19.3645 -19.3426 -19.3354 -17.9026 -17.9016 -7.5181 -7.5179 -4.8865 -4.8834 -4.4589 -4.4556 -3.9861 -3.9811 -0.1626 -0.1574 0.6307 0.6380 2.1861 2.1944 5.3062 5.3072 9.8305 9.8336 11.8668 11.8688 12.6697 12.6731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2734 0.1724 ( 3321 PWs) bands (ev): -47.4756 -47.4756 -22.6016 -22.6014 -19.5392 -19.5246 -19.3729 -19.3603 -19.3390 -19.3350 -17.9244 -17.9233 -7.6387 -7.6383 -4.7591 -4.7559 -4.3707 -4.3685 -4.0410 -4.0360 0.0844 0.0889 0.7052 0.7129 2.1865 2.1966 5.5280 5.5285 9.7272 9.7294 11.0304 11.0319 12.2753 12.2783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2734 0.3320 ( 3321 PWs) bands (ev): -47.4757 -47.4757 -22.5953 -22.5951 -19.5484 -19.5335 -19.3844 -19.3695 -19.3371 -19.3362 -17.9169 -17.9157 -7.7616 -7.7612 -4.6081 -4.6049 -4.3391 -4.3390 -4.1379 -4.1337 0.2184 0.2184 0.9099 0.9167 2.1765 2.1866 5.6472 5.6472 9.8785 9.8790 10.4905 10.4926 12.0002 12.0007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2734 0.4916 ( 3299 PWs) bands (ev): -47.4755 -47.4755 -22.5860 -22.5858 -19.5538 -19.5453 -19.3891 -19.3807 -19.3402 -19.3371 -17.8996 -17.8989 -7.8241 -7.8237 -4.4882 -4.4853 -4.4269 -4.4234 -4.2052 -4.2014 0.1759 0.1779 1.1502 1.1559 2.1409 2.1480 5.5813 5.5819 10.2892 10.2908 10.4826 10.4856 11.8163 11.8184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2734-0.7852 ( 3299 PWs) bands (ev): -47.4751 -47.4751 -22.5801 -22.5799 -19.5477 -19.5446 -19.3837 -19.3809 -19.3441 -19.3386 -17.8945 -17.8944 -7.7989 -7.7983 -4.6140 -4.6114 -4.4318 -4.4312 -4.2008 -4.1976 0.0279 0.0303 1.2374 1.2398 2.1254 2.1267 5.3518 5.3529 10.7502 10.7511 10.9526 10.9551 11.8704 11.8729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2734-0.6256 ( 3317 PWs) bands (ev): -47.4747 -47.4747 -22.5788 -22.5786 -19.5416 -19.5370 -19.3763 -19.3738 -19.3452 -19.3386 -17.8933 -17.8930 -7.7032 -7.7026 -4.7974 -4.7944 -4.4659 -4.4648 -4.1388 -4.1346 -0.1767 -0.1739 1.1395 1.1431 2.1553 2.1584 5.0894 5.0910 11.0434 11.0461 11.3885 11.3895 12.2833 12.2858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2734-0.4660 ( 3312 PWs) bands (ev): -47.4745 -47.4745 -22.5801 -22.5799 -19.5421 -19.5376 -19.3775 -19.3740 -19.3422 -19.3381 -17.8783 -17.8780 -7.5840 -7.5836 -4.9192 -4.9161 -4.5159 -4.5148 -4.0816 -4.0771 -0.3658 -0.3634 0.9720 0.9751 2.1851 2.1873 4.9286 4.9303 10.8978 10.8994 11.9900 11.9916 12.5037 12.5060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2734-0.3064 ( 3318 PWs) bands (ev): -47.4745 -47.4745 -22.5841 -22.5839 -19.5470 -19.5412 -19.3832 -19.3783 -19.3405 -19.3383 -17.8619 -17.8614 -7.4908 -7.4906 -4.9695 -4.9665 -4.5350 -4.5334 -4.0455 -4.0417 -0.4415 -0.4407 0.7995 0.8001 2.1949 2.1961 4.9315 4.9331 10.5309 10.5331 12.5193 12.5208 12.7358 12.7362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1611-0.0356 ( 3320 PWs) bands (ev): -47.4753 -47.4753 -22.6091 -22.6090 -19.5342 -19.5251 -19.3667 -19.3606 -19.3399 -19.3329 -17.8956 -17.8946 -7.4838 -7.4836 -4.9555 -4.9522 -4.4273 -4.4243 -3.9674 -3.9628 -0.1650 -0.1613 0.5953 0.6003 2.1350 2.1415 5.2525 5.2544 9.6122 9.6155 11.8926 11.8952 13.2311 13.2328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1611 0.1240 ( 3325 PWs) bands (ev): -47.4757 -47.4757 -22.6144 -22.6142 -19.5292 -19.5183 -19.3587 -19.3524 -19.3370 -19.3317 -17.9270 -17.9261 -7.5427 -7.5424 -4.9156 -4.9128 -4.3293 -4.3274 -3.9595 -3.9551 0.0375 0.0420 0.5600 0.5666 2.1405 2.1490 5.4709 5.4720 9.4988 9.5017 11.0568 11.0581 12.9685 12.9719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1611 0.2836 ( 3326 PWs) bands (ev): -47.4758 -47.4758 -22.6097 -22.6094 -19.5348 -19.5208 -19.3681 -19.3557 -19.3345 -19.3320 -17.9309 -17.9298 -7.6447 -7.6443 -4.7949 -4.7924 -4.3006 -4.3005 -4.0251 -4.0214 0.1650 0.1650 0.6735 0.6791 2.1611 2.1703 5.5893 5.5893 9.6495 9.6511 10.4711 10.4724 12.6749 12.6784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1611 0.4432 ( 3305 PWs) bands (ev): -47.4755 -47.4755 -22.5978 -22.5976 -19.5445 -19.5324 -19.3798 -19.3690 -19.3371 -19.3339 -17.9101 -17.9091 -7.7318 -7.7314 -4.6430 -4.6406 -4.3940 -4.3912 -4.1106 -4.1075 0.1219 0.1246 0.9167 0.9230 2.1681 2.1763 5.5411 5.5420 10.0433 10.0443 10.3530 10.3557 12.4882 12.4920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1611 0.6028 ( 3301 PWs) bands (ev): -47.4751 -47.4751 -22.5872 -22.5870 -19.5450 -19.5393 -19.3809 -19.3763 -19.3406 -19.3359 -17.8944 -17.8938 -7.7569 -7.7564 -4.6122 -4.6098 -4.4914 -4.4883 -4.1591 -4.1566 -0.0143 -0.0117 1.1240 1.1284 2.1527 2.1576 5.3372 5.3384 10.4171 10.4175 10.8398 10.8412 12.3282 12.3320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1611-0.6741 ( 3305 PWs) bands (ev): -47.4747 -47.4747 -22.5831 -22.5829 -19.5386 -19.5346 -19.3734 -19.3719 -19.3415 -19.3363 -17.8925 -17.8925 -7.7135 -7.7130 -4.7940 -4.7915 -4.4605 -4.4601 -4.1487 -4.1454 -0.1767 -0.1745 1.1731 1.1752 2.1520 2.1530 5.0819 5.0831 10.9092 10.9092 11.1419 11.1445 12.6580 12.6621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1611-0.5145 ( 3309 PWs) bands (ev): -47.4744 -47.4744 -22.5848 -22.5846 -19.5359 -19.5309 -19.3700 -19.3669 -19.3391 -19.3349 -17.8870 -17.8867 -7.6313 -7.6309 -4.9072 -4.9039 -4.4962 -4.4951 -4.1042 -4.0998 -0.3210 -0.3190 1.0813 1.0836 2.1645 2.1657 4.9043 4.9060 10.8877 10.8887 11.5327 11.5339 12.7780 12.7806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1611-0.3548 ( 3319 PWs) bands (ev): -47.4745 -47.4745 -22.5901 -22.5900 -19.5391 -19.5327 -19.3749 -19.3688 -19.3377 -19.3348 -17.8715 -17.8710 -7.5483 -7.5481 -4.9316 -4.9276 -4.5372 -4.5347 -4.0679 -4.0630 -0.3867 -0.3854 0.9195 0.9208 2.1641 2.1648 4.8856 4.8878 10.4169 10.4188 12.1501 12.1526 13.0393 13.0416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1611-0.1952 ( 3318 PWs) bands (ev): -47.4749 -47.4749 -22.5990 -22.5988 -19.5405 -19.5323 -19.3764 -19.3690 -19.3389 -19.3341 -17.8695 -17.8687 -7.4911 -7.4910 -4.9381 -4.9341 -4.5181 -4.5148 -4.0232 -4.0185 -0.3281 -0.3268 0.7358 0.7375 2.1482 2.1519 5.0253 5.0276 9.9436 9.9466 12.4747 12.4799 13.2127 13.2151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0487 0.0755 ( 3324 PWs) bands (ev): -47.4757 -47.4757 -22.6232 -22.6231 -19.5233 -19.5175 -19.3530 -19.3490 -19.3352 -19.3287 -17.9198 -17.9190 -7.5134 -7.5133 -4.9791 -4.9766 -4.3032 -4.3014 -3.9382 -3.9347 0.0199 0.0229 0.5491 0.5531 2.0910 2.0963 5.4257 5.4271 9.3155 9.3183 11.0896 11.0906 13.4670 13.4687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0487 0.2351 ( 3321 PWs) bands (ev): -47.4758 -47.4758 -22.6223 -22.6222 -19.5228 -19.5150 -19.3520 -19.3470 -19.3317 -19.3285 -17.9367 -17.9362 -7.5502 -7.5499 -4.9510 -4.9492 -4.2657 -4.2657 -3.9396 -3.9368 0.1175 0.1175 0.5419 0.5453 2.1172 2.1235 5.5363 5.5363 9.4619 9.4641 10.5133 10.5136 13.2756 13.2788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0487 0.3947 ( 3323 PWs) bands (ev): -47.4756 -47.4756 -22.6112 -22.6110 -19.5325 -19.5219 -19.3654 -19.3578 -19.3341 -19.3299 -17.9209 -17.9198 -7.6177 -7.6174 -4.8328 -4.8312 -4.3503 -4.3478 -4.0057 -4.0036 0.0676 0.0707 0.7027 0.7078 2.1549 2.1612 5.4933 5.4948 9.8293 9.8306 10.3729 10.3744 13.1025 13.1074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0487 0.5543 ( 3305 PWs) bands (ev): -47.4752 -47.4752 -22.5972 -22.5971 -19.5400 -19.5321 -19.3759 -19.3696 -19.3365 -19.3322 -17.8962 -17.8952 -7.6695 -7.6691 -4.7103 -4.7062 -4.5103 -4.5048 -4.0786 -4.0770 -0.0731 -0.0703 0.9302 0.9347 2.1750 2.1801 5.3140 5.3161 10.1750 10.1762 10.8049 10.8062 12.9302 12.9366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0487 0.7139 ( 3319 PWs) bands (ev): -47.4747 -47.4747 -22.5891 -22.5889 -19.5373 -19.5333 -19.3743 -19.3700 -19.3368 -19.3331 -17.8879 -17.8875 -7.6763 -7.6758 -4.7903 -4.7884 -4.5138 -4.5111 -4.1205 -4.1184 -0.2191 -0.2171 1.0896 1.0923 2.1789 2.1814 5.0836 5.0853 10.5889 10.5898 11.1973 11.1990 12.9213 12.9262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0487-0.5629 ( 3311 PWs) bands (ev): -47.4745 -47.4745 -22.5890 -22.5888 -19.5320 -19.5286 -19.3660 -19.3652 -19.3345 -19.3315 -17.8889 -17.8888 -7.6459 -7.6456 -4.9004 -4.8982 -4.4913 -4.4908 -4.1196 -4.1166 -0.3221 -0.3207 1.1209 1.1223 2.1784 2.1789 4.9111 4.9121 10.9117 10.9120 11.1627 11.1645 13.0198 13.0215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0487-0.4033 ( 3328 PWs) bands (ev): -47.4745 -47.4745 -22.5944 -22.5943 -19.5321 -19.5277 -19.3671 -19.3630 -19.3336 -19.3308 -17.8808 -17.8804 -7.6032 -7.6031 -4.8997 -4.8962 -4.5265 -4.5242 -4.0989 -4.0946 -0.3540 -0.3530 1.0412 1.0423 2.1633 2.1636 4.8761 4.8777 10.3822 10.3835 11.7120 11.7141 13.2364 13.2391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0487-0.2437 ( 3316 PWs) bands (ev): -47.4749 -47.4749 -22.6035 -22.6034 -19.5349 -19.5285 -19.3712 -19.3642 -19.3349 -19.3310 -17.8724 -17.8716 -7.5609 -7.5608 -4.8558 -4.8511 -4.5421 -4.5381 -4.0632 -4.0584 -0.2910 -0.2902 0.8823 0.8826 2.1302 2.1321 4.9967 4.9990 9.8393 9.8417 12.1058 12.1090 13.6404 13.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0487-0.0841 ( 3316 PWs) bands (ev): -47.4753 -47.4753 -22.6148 -22.6147 -19.5317 -19.5245 -19.3662 -19.3593 -19.3360 -19.3301 -17.8869 -17.8859 -7.5243 -7.5241 -4.9133 -4.9099 -4.4298 -4.4268 -3.9991 -3.9949 -0.1454 -0.1435 0.6904 0.6926 2.0979 2.1017 5.2144 5.2168 9.4541 9.4571 11.8246 11.8274 13.5718 13.5757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.9029 ev ! total energy = -182.55876869 Ry Harris-Foulkes estimate = -182.55876869 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -121.57995107 Ry hartree contribution = 70.87427254 Ry xc contribution = -35.42307079 Ry ewald contribution = -96.43001938 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file NaNO2.save init_run : 12.40s CPU 32.90s WALL ( 1 calls) electrons : 466.03s CPU 520.75s WALL ( 1 calls) Called by init_run: wfcinit : 8.61s CPU 13.25s WALL ( 1 calls) potinit : 0.70s CPU 3.12s WALL ( 1 calls) Called by electrons: c_bands : 409.18s CPU 454.26s WALL ( 14 calls) sum_band : 54.78s CPU 61.25s WALL ( 14 calls) v_of_rho : 0.49s CPU 1.55s WALL ( 15 calls) v_h : 0.08s CPU 0.14s WALL ( 15 calls) v_xc : 0.41s CPU 0.97s WALL ( 15 calls) newd : 0.35s CPU 1.59s WALL ( 15 calls) mix_rho : 1.05s CPU 2.34s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.43s CPU 1.28s WALL ( 8236 calls) cegterg : 399.54s CPU 442.34s WALL ( 3976 calls) Called by sum_band: sum_band:bec : 0.96s CPU 2.14s WALL ( 3976 calls) addusdens : 0.18s CPU 0.29s WALL ( 14 calls) Called by *egterg: h_psi : 259.02s CPU 290.00s WALL ( 15566 calls) s_psi : 7.26s CPU 9.26s WALL ( 15566 calls) g_psi : 0.29s CPU 0.47s WALL ( 11306 calls) cdiaghg : 77.22s CPU 86.66s WALL ( 15282 calls) cegterg:over : 25.96s CPU 25.14s WALL ( 11306 calls) cegterg:upda : 1.69s CPU 5.62s WALL ( 11306 calls) cegterg:last : 0.83s CPU 2.33s WALL ( 3976 calls) Called by h_psi: h_psi:vloc : 236.38s CPU 265.40s WALL ( 15566 calls) h_psi:vnl : 22.37s CPU 23.86s WALL ( 15566 calls) add_vuspsi : 3.41s CPU 7.21s WALL ( 15566 calls) General routines calbec : 25.13s CPU 22.36s WALL ( 19542 calls) fft : 0.98s CPU 3.31s WALL ( 449 calls) ffts : 0.13s CPU 0.66s WALL ( 116 calls) fftw : 274.49s CPU 303.70s WALL ( 1676504 calls) interpolate : 0.33s CPU 0.87s WALL ( 116 calls) Parallel routines fft_scatter : 182.73s CPU 197.23s WALL ( 1677069 calls) PWSCF : 8m19.37s CPU 10m24.95s WALL This run was terminated on: 18:12:37 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=