Program PWSCF v.5.1.1 starts on 8Oct2015 at 0:18:14 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 47.4 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 = 4.9 total cpu time spent up to now is 95.7 secs total energy = -182.51618697 Ry Harris-Foulkes estimate = -182.68148862 Ry estimated scf accuracy < 0.43502434 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 122.0 secs total energy = -182.52355258 Ry Harris-Foulkes estimate = -182.55457887 Ry estimated scf accuracy < 0.07867822 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 3.4 total cpu time spent up to now is 162.4 secs total energy = -182.54951648 Ry Harris-Foulkes estimate = -182.56816914 Ry estimated scf accuracy < 0.03755404 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 3.3 total cpu time spent up to now is 197.1 secs total energy = -182.55467672 Ry Harris-Foulkes estimate = -182.56490635 Ry estimated scf accuracy < 0.02122308 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.16E-05, avg # of iterations = 3.5 total cpu time spent up to now is 229.8 secs total energy = -182.55953217 Ry Harris-Foulkes estimate = -182.56019093 Ry estimated scf accuracy < 0.00241155 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.28E-06, avg # of iterations = 3.6 total cpu time spent up to now is 264.6 secs total energy = -182.56007141 Ry Harris-Foulkes estimate = -182.56028530 Ry estimated scf accuracy < 0.00059037 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-06, avg # of iterations = 3.5 total cpu time spent up to now is 299.4 secs total energy = -182.56021137 Ry Harris-Foulkes estimate = -182.56021038 Ry estimated scf accuracy < 0.00001642 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.32E-08, avg # of iterations = 3.7 total cpu time spent up to now is 339.9 secs total energy = -182.56022866 Ry Harris-Foulkes estimate = -182.56023061 Ry estimated scf accuracy < 0.00000790 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 365.4 secs total energy = -182.56022810 Ry Harris-Foulkes estimate = -182.56022904 Ry estimated scf accuracy < 0.00000237 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.11E-09, avg # of iterations = 3.1 total cpu time spent up to now is 402.8 secs total energy = -182.56022925 Ry Harris-Foulkes estimate = -182.56022942 Ry estimated scf accuracy < 0.00000059 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 1.0 total cpu time spent up to now is 426.8 secs total energy = -182.56022915 Ry Harris-Foulkes estimate = -182.56022927 Ry estimated scf accuracy < 0.00000021 Ry iteration # 12 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.06E-10, avg # of iterations = 3.5 total cpu time spent up to now is 468.9 secs total energy = -182.56022925 Ry Harris-Foulkes estimate = -182.56022930 Ry estimated scf accuracy < 0.00000014 Ry iteration # 13 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.21E-10, avg # of iterations = 1.0 total cpu time spent up to now is 492.9 secs total energy = -182.56022925 Ry Harris-Foulkes estimate = -182.56022926 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 2.6 total cpu time spent up to now is 524.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3317 PWs) bands (ev): -47.4717 -47.4717 -22.5792 -22.5792 -19.5242 -19.5242 -19.3571 -19.3571 -19.3283 -19.3283 -17.7756 -17.7756 -7.5833 -7.5833 -4.6717 -4.6717 -4.2564 -4.2564 -4.0912 -4.0912 -0.0056 -0.0056 0.8032 0.8032 1.7004 1.7004 5.2034 5.2034 8.1791 8.1791 12.9029 12.9029 14.2221 14.2221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4715 -47.4715 -22.5721 -22.5720 -19.5236 -19.5213 -19.3552 -19.3535 -19.3319 -19.3281 -17.7887 -17.7883 -7.5626 -7.5625 -4.7455 -4.7415 -4.2773 -4.2670 -4.0712 -4.0596 -0.0471 -0.0468 0.7636 0.7660 1.7709 1.7753 5.1497 5.1508 8.4148 8.4168 12.9331 12.9371 14.0689 14.0708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4710 -47.4710 -22.5518 -22.5517 -19.5261 -19.5204 -19.3557 -19.3537 -19.3370 -19.3300 -17.8093 -17.8089 -7.5200 -7.5200 -4.8528 -4.8482 -4.3855 -4.3826 -3.9988 -3.9910 -0.1716 -0.1711 0.7096 0.7125 1.9334 1.9394 5.0466 5.0479 9.0468 9.0498 12.9381 12.9452 13.8441 13.8474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4704 -47.4704 -22.5253 -22.5251 -19.5371 -19.5295 -19.3710 -19.3664 -19.3379 -19.3327 -17.8115 -17.8110 -7.4894 -7.4894 -4.9227 -4.9190 -4.4859 -4.4845 -3.9806 -3.9756 -0.3467 -0.3456 0.7096 0.7122 2.0987 2.1035 4.9729 4.9740 9.9013 9.9043 12.8013 12.8071 13.1329 13.1355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4701 -47.4701 -22.5057 -22.5056 -19.5484 -19.5447 -19.3845 -19.3817 -19.3374 -19.3356 -17.8007 -17.8005 -7.4797 -7.4796 -4.9619 -4.9605 -4.5125 -4.5112 -4.0049 -4.0030 -0.4766 -0.4760 0.7372 0.7383 2.2011 2.2029 4.9454 4.9458 10.7064 10.7082 12.4123 12.4132 12.6885 12.6901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4715 -47.4715 -22.5725 -22.5725 -19.5248 -19.5230 -19.3574 -19.3560 -19.3305 -19.3274 -17.7821 -17.7820 -7.5931 -7.5931 -4.6496 -4.6496 -4.3426 -4.3321 -4.0907 -4.0793 -0.0447 -0.0442 0.8335 0.8342 1.7607 1.7616 5.1437 5.1447 8.3702 8.3716 12.7451 12.7456 14.4355 14.4359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4710 -47.4710 -22.5564 -22.5563 -19.5250 -19.5209 -19.3559 -19.3539 -19.3345 -19.3289 -17.7982 -17.7980 -7.5684 -7.5683 -4.7209 -4.7165 -4.4500 -4.4442 -4.0504 -4.0407 -0.1607 -0.1601 0.8328 0.8346 1.8839 1.8873 4.9987 5.0002 8.8984 8.9007 12.7519 12.7551 14.2446 14.2507 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 0.1123 0.4304 ( 3320 PWs) bands (ev): -47.4704 -47.4704 -22.5325 -22.5323 -19.5314 -19.5247 -19.3641 -19.3603 -19.3360 -19.3310 -17.8100 -17.8096 -7.5322 -7.5321 -4.8611 -4.8564 -4.5016 -4.5004 -4.0108 -4.0045 -0.3104 -0.3100 0.8127 0.8141 2.0410 2.0446 4.9029 4.9046 9.7077 9.7103 12.6947 12.6995 13.4550 13.4580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4701 -47.4701 -22.5108 -22.5107 -19.5434 -19.5376 -19.3798 -19.3745 -19.3361 -19.3340 -17.8054 -17.8049 -7.5080 -7.5078 -4.9466 -4.9437 -4.5109 -4.5092 -4.0153 -4.0118 -0.4375 -0.4366 0.7979 0.7984 2.1660 2.1673 4.8981 4.8998 10.5695 10.5718 12.4907 12.4924 12.7159 12.7162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5043 -22.5043 -19.5490 -19.5451 -19.3861 -19.3812 -19.3369 -19.3347 -17.8030 -17.8024 -7.4944 -7.4942 -4.9554 -4.9542 -4.5110 -4.5087 -4.0151 -4.0131 -0.4627 -0.4610 0.7548 0.7571 2.2147 2.2168 4.9583 4.9599 10.8681 10.8697 12.2417 12.2441 12.5679 12.5707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4704 -47.4704 -22.5182 -22.5181 -19.5415 -19.5334 -19.3772 -19.3707 -19.3377 -19.3325 -17.8160 -17.8152 -7.4864 -7.4862 -4.9351 -4.9323 -4.4905 -4.4871 -3.9755 -3.9715 -0.3549 -0.3523 0.6774 0.6814 2.1629 2.1681 5.0439 5.0454 10.1707 10.1737 12.4830 12.4867 12.8487 12.8492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4709 -47.4709 -22.5438 -22.5436 -19.5279 -19.5204 -19.3582 -19.3547 -19.3372 -19.3298 -17.8265 -17.8258 -7.4966 -7.4965 -4.9264 -4.9225 -4.3746 -4.3736 -3.9529 -3.9472 -0.1726 -0.1702 0.6208 0.6251 2.0253 2.0323 5.1349 5.1362 9.3115 9.3148 12.6196 12.6259 13.2910 13.2938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4714 -47.4714 -22.5662 -22.5661 -19.5215 -19.5183 -19.3517 -19.3495 -19.3329 -19.3279 -17.8129 -17.8123 -7.5353 -7.5351 -4.8717 -4.8674 -4.2230 -4.2180 -4.0121 -4.0041 -0.0287 -0.0280 0.6538 0.6573 1.8594 1.8662 5.2150 5.2159 8.6185 8.6212 12.7153 12.7217 13.6029 13.6073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4716 -47.4716 -22.5764 -22.5763 -19.5231 -19.5225 -19.3558 -19.3550 -19.3281 -19.3279 -17.7880 -17.7876 -7.5798 -7.5797 -4.7490 -4.7452 -4.1737 -4.1691 -4.1061 -4.1060 0.0093 0.0093 0.7591 0.7616 1.7483 1.7526 5.2341 5.2341 8.2683 8.2697 12.7507 12.7541 13.9201 13.9227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4710 -47.4710 -22.5553 -22.5553 -19.5248 -19.5219 -19.3573 -19.3560 -19.3312 -19.3270 -17.7984 -17.7984 -7.6165 -7.6164 -4.5945 -4.5943 -4.5309 -4.5226 -4.0860 -4.0764 -0.1456 -0.1450 0.9212 0.9222 1.9062 1.9075 5.0166 5.0179 8.9041 8.9061 12.4113 12.4125 14.3687 14.3708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4705 -47.4705 -22.5366 -22.5364 -19.5267 -19.5218 -19.3594 -19.3565 -19.3324 -19.3280 -17.8123 -17.8120 -7.5925 -7.5924 -4.7721 -4.7665 -4.5341 -4.5323 -4.0530 -4.0462 -0.2786 -0.2778 0.9435 0.9446 2.0258 2.0276 4.8775 4.8792 9.6158 9.6178 12.3284 12.3311 13.6746 13.6773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4701 -47.4701 -22.5172 -22.5170 -19.5354 -19.5290 -19.3717 -19.3651 -19.3331 -19.3303 -17.8146 -17.8140 -7.5652 -7.5650 -4.9059 -4.9021 -4.5183 -4.5156 -4.0370 -4.0324 -0.3820 -0.3807 0.9179 0.9190 2.1362 2.1369 4.8540 4.8563 10.4606 10.4626 12.1181 12.1205 13.0195 13.0217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5073 -22.5072 -19.5444 -19.5384 -19.3827 -19.3747 -19.3345 -19.3318 -17.8108 -17.8100 -7.5441 -7.5438 -4.9302 -4.9279 -4.5117 -4.5087 -4.0347 -4.0320 -0.4077 -0.4056 0.8457 0.8483 2.2020 2.2041 4.9376 4.9404 11.0194 11.0217 11.8252 11.8267 12.6325 12.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5148 -22.5147 -19.5427 -19.5342 -19.3799 -19.3713 -19.3356 -19.3307 -17.8215 -17.8204 -7.5233 -7.5230 -4.9105 -4.9077 -4.4991 -4.4944 -3.9949 -3.9917 -0.3212 -0.3179 0.7249 0.7293 2.1974 2.2022 5.0776 5.0803 10.5140 10.5168 11.7799 11.7817 12.8726 12.8742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4709 -47.4709 -22.5359 -22.5358 -19.5297 -19.5207 -19.3624 -19.3562 -19.3352 -19.3283 -17.8419 -17.8409 -7.5099 -7.5097 -4.9365 -4.9333 -4.3926 -4.3894 -3.9387 -3.9344 -0.1522 -0.1483 0.6057 0.6109 2.1110 2.1175 5.2171 5.2192 9.6716 9.6748 11.7738 11.7762 13.2120 13.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5577 -22.5575 -19.5195 -19.5150 -19.3488 -19.3458 -19.3325 -19.3263 -17.8437 -17.8430 -7.5258 -7.5258 -4.9460 -4.9425 -4.2374 -4.2366 -3.9395 -3.9343 0.0019 0.0041 0.5746 0.5785 1.9750 1.9819 5.3094 5.3105 8.9506 8.9536 11.8960 11.8986 13.3941 13.3957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4716 -47.4716 -22.5690 -22.5690 -19.5196 -19.5187 -19.3516 -19.3504 -19.3270 -19.3267 -17.8191 -17.8184 -7.5717 -7.5715 -4.8638 -4.8600 -4.1444 -4.1443 -4.0361 -4.0314 0.0459 0.0460 0.6718 0.6747 1.8610 1.8668 5.3136 5.3136 8.5258 8.5280 12.1670 12.1700 13.5305 13.5344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4714 -47.4714 -22.5674 -22.5673 -19.5245 -19.5223 -19.3577 -19.3559 -19.3289 -19.3259 -17.7964 -17.7960 -7.6119 -7.6118 -4.7147 -4.7113 -4.2820 -4.2735 -4.0896 -4.0795 -0.0212 -0.0211 0.8221 0.8238 1.8342 1.8375 5.1998 5.2008 8.5063 8.5081 12.3834 12.3858 13.9107 13.9159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4704 -47.4704 -22.5356 -22.5355 -19.5245 -19.5219 -19.3580 -19.3578 -19.3285 -19.3257 -17.8171 -17.8171 -7.6406 -7.6405 -4.7310 -4.7262 -4.5328 -4.5328 -4.0881 -4.0824 -0.2606 -0.2602 1.0352 1.0359 2.0575 2.0586 4.9095 4.9105 9.6744 9.6761 11.9586 11.9601 13.6780 13.6807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4701 -47.4701 -22.5218 -22.5217 -19.5280 -19.5236 -19.3636 -19.3589 -19.3289 -19.3263 -17.8242 -17.8238 -7.6231 -7.6230 -4.8668 -4.8634 -4.5138 -4.5110 -4.0681 -4.0639 -0.3470 -0.3461 1.0468 1.0478 2.1324 2.1328 4.8428 4.8445 10.4227 10.4241 11.6755 11.6776 13.2165 13.2193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5132 -22.5131 -19.5362 -19.5301 -19.3747 -19.3663 -19.3308 -19.3282 -17.8208 -17.8200 -7.6043 -7.6040 -4.8914 -4.8887 -4.5192 -4.5155 -4.0536 -4.0505 -0.3579 -0.3562 0.9773 0.9793 2.1807 2.1821 4.9095 4.9124 11.0964 11.0983 11.2869 11.2886 12.9275 12.9302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5165 -22.5164 -19.5396 -19.5315 -19.3779 -19.3684 -19.3323 -19.3281 -17.8254 -17.8243 -7.5807 -7.5804 -4.8614 -4.8580 -4.5155 -4.5103 -4.0190 -4.0168 -0.2755 -0.2727 0.8345 0.8381 2.1912 2.1947 5.0705 5.0738 10.7848 10.7872 11.2030 11.2046 13.0109 13.0136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4708 -47.4708 -22.5320 -22.5319 -19.5307 -19.5213 -19.3656 -19.3577 -19.3321 -19.3263 -17.8483 -17.8471 -7.5514 -7.5512 -4.9024 -4.8997 -4.4133 -4.4088 -3.9534 -3.9508 -0.1195 -0.1156 0.6639 0.6686 2.1515 2.1563 5.2564 5.2592 10.0867 10.0893 10.9759 10.9775 13.3408 13.3442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5504 -22.5503 -19.5186 -19.5129 -19.3483 -19.3445 -19.3303 -19.3240 -17.8667 -17.8660 -7.5385 -7.5384 -4.9628 -4.9606 -4.2661 -4.2643 -3.9077 -3.9045 0.0331 0.0362 0.5583 0.5623 2.0672 2.0723 5.3885 5.3900 9.3840 9.3866 10.9736 10.9746 13.4356 13.4374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4715 -47.4715 -22.5606 -22.5605 -19.5154 -19.5146 -19.3462 -19.3454 -19.3254 -19.3249 -17.8547 -17.8542 -7.5640 -7.5639 -4.9389 -4.9362 -4.1860 -4.1859 -3.9400 -3.9364 0.0859 0.0859 0.5977 0.5997 1.9814 1.9860 5.4074 5.4074 8.9242 8.9267 11.2694 11.2700 13.4332 13.4353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5590 -22.5590 -19.5230 -19.5193 -19.3563 -19.3531 -19.3275 -19.3242 -17.8248 -17.8241 -7.6116 -7.6114 -4.8184 -4.8153 -4.2541 -4.2521 -4.0249 -4.0199 0.0126 0.0134 0.7582 0.7597 1.9466 1.9500 5.2924 5.2935 8.8209 8.8231 11.7473 11.7492 13.4690 13.4742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4709 -47.4709 -22.5491 -22.5491 -19.5259 -19.5227 -19.3605 -19.3577 -19.3287 -19.3254 -17.8100 -17.8096 -7.6421 -7.6420 -4.6746 -4.6709 -4.4603 -4.4573 -4.0798 -4.0732 -0.1258 -0.1256 0.9332 0.9338 1.9811 1.9830 5.0902 5.0916 9.0947 9.0968 12.0333 12.0352 13.7919 13.7968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4701 -47.4701 -22.5226 -22.5226 -19.5241 -19.5230 -19.3592 -19.3590 -19.3255 -19.3246 -17.8294 -17.8294 -7.6550 -7.6550 -4.8554 -4.8539 -4.4936 -4.4936 -4.0921 -4.0902 -0.3346 -0.3344 1.1167 1.1169 2.1476 2.1480 4.8609 4.8612 10.5229 10.5241 11.3474 11.3486 13.2273 13.2285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5192 -22.5192 -19.5281 -19.5244 -19.3653 -19.3601 -19.3268 -19.3253 -17.8282 -17.8277 -7.6476 -7.6474 -4.8634 -4.8618 -4.5062 -4.5029 -4.0798 -4.0775 -0.3363 -0.3355 1.0877 1.0886 2.1640 2.1647 4.8854 4.8872 10.8086 10.8098 11.1801 11.1815 13.1738 13.1762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5225 -22.5225 -19.5334 -19.5271 -19.3717 -19.3637 -19.3289 -19.3259 -17.8258 -17.8250 -7.6321 -7.6318 -4.8015 -4.7976 -4.5302 -4.5246 -4.0466 -4.0442 -0.2512 -0.2496 0.9602 0.9623 2.1570 2.1588 5.0340 5.0369 10.3532 10.3550 11.4023 11.4044 13.2621 13.2661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4708 -47.4708 -22.5339 -22.5338 -19.5302 -19.5220 -19.3662 -19.3586 -19.3293 -19.3247 -17.8425 -17.8414 -7.6003 -7.6000 -4.8432 -4.8403 -4.4289 -4.4243 -3.9828 -3.9813 -0.1008 -0.0981 0.7683 0.7713 2.1327 2.1351 5.2421 5.2449 9.9822 9.9840 10.9456 10.9474 13.4265 13.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4712 -47.4712 -22.5479 -22.5478 -19.5192 -19.5130 -19.3503 -19.3460 -19.3280 -19.3225 -17.8709 -17.8701 -7.5653 -7.5652 -4.9413 -4.9401 -4.2799 -4.2775 -3.9143 -3.9133 0.0494 0.0522 0.5997 0.6027 2.0961 2.0984 5.4152 5.4169 9.7052 9.7065 10.4291 10.4301 13.5177 13.5209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4714 -47.4714 -22.5551 -22.5551 -19.5125 -19.5122 -19.3425 -19.3423 -19.3237 -19.3235 -17.8781 -17.8779 -7.5599 -7.5599 -4.9698 -4.9688 -4.2126 -4.2125 -3.8970 -3.8957 0.1110 0.1110 0.5592 0.5599 2.0610 2.0627 5.4706 5.4706 9.4040 9.4057 10.4628 10.4633 13.5034 13.5041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5513 -22.5513 -19.5209 -19.5156 -19.3535 -19.3493 -19.3270 -19.3228 -17.8543 -17.8534 -7.5935 -7.5934 -4.8944 -4.8925 -4.2718 -4.2701 -3.9530 -3.9508 0.0410 0.0428 0.6756 0.6772 2.0482 2.0494 5.3775 5.3791 9.2847 9.2868 10.9487 10.9498 13.4501 13.4543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4709 -47.4709 -22.5407 -22.5407 -19.5283 -19.5226 -19.3642 -19.3586 -19.3280 -19.3245 -17.8274 -17.8266 -7.6354 -7.6352 -4.7668 -4.7634 -4.4358 -4.4325 -4.0297 -4.0264 -0.1066 -0.1053 0.8731 0.8741 2.0677 2.0688 5.1795 5.1817 9.4716 9.4738 11.5266 11.5284 13.4281 13.4344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4704 -47.4704 -22.5301 -22.5301 -19.5271 -19.5237 -19.3639 -19.3595 -19.3271 -19.3251 -17.8226 -17.8221 -7.6556 -7.6554 -4.7538 -4.7499 -4.5251 -4.5211 -4.0814 -4.0779 -0.2506 -0.2500 1.0412 1.0417 2.1091 2.1101 4.9740 4.9756 9.9210 9.9228 11.6725 11.6740 13.6106 13.6130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4716 -47.4716 -22.5746 -22.5746 -19.5223 -19.5216 -19.3549 -19.3539 -19.3278 -19.3277 -17.7954 -17.7949 -7.5777 -7.5776 -4.7836 -4.7796 -4.1350 -4.1299 -4.1141 -4.1138 0.0183 0.0183 0.7355 0.7383 1.7766 1.7816 5.2529 5.2530 8.3257 8.3274 12.6351 12.6389 13.7905 13.7942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4714 -47.4714 -22.5639 -22.5638 -19.5208 -19.5174 -19.3507 -19.3483 -19.3329 -19.3275 -17.8216 -17.8210 -7.5303 -7.5302 -4.8993 -4.8951 -4.2227 -4.2194 -3.9890 -3.9821 -0.0208 -0.0197 0.6257 0.6293 1.8921 1.8991 5.2408 5.2418 8.7014 8.7043 12.5249 12.5303 13.5077 13.5112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4709 -47.4709 -22.5413 -22.5412 -19.5284 -19.5204 -19.3594 -19.3551 -19.3368 -19.3295 -17.8315 -17.8307 -7.4966 -7.4965 -4.9352 -4.9315 -4.3784 -4.3768 -3.9451 -3.9398 -0.1691 -0.1662 0.6084 0.6130 2.0525 2.0594 5.1611 5.1625 9.4051 9.4084 12.4010 12.4058 13.2299 13.2316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4704 -47.4704 -22.5168 -22.5167 -19.5422 -19.5340 -19.3784 -19.3712 -19.3372 -19.3321 -17.8176 -17.8167 -7.4934 -7.4932 -4.9311 -4.9284 -4.4926 -4.4888 -3.9793 -3.9755 -0.3489 -0.3460 0.6831 0.6873 2.1768 2.1820 5.0582 5.0600 10.2617 10.2647 12.2945 12.2973 12.8377 12.8386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5048 -22.5047 -19.5482 -19.5437 -19.3857 -19.3798 -19.3364 -19.3340 -17.8048 -17.8041 -7.5059 -7.5057 -4.9502 -4.9487 -4.5101 -4.5075 -4.0207 -4.0185 -0.4493 -0.4473 0.7741 0.7766 2.2132 2.2154 4.9548 4.9568 10.9158 10.9177 12.1528 12.1553 12.5537 12.5563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4701 -47.4701 -22.5126 -22.5125 -19.5412 -19.5350 -19.3777 -19.3718 -19.3354 -19.3331 -17.8077 -17.8072 -7.5225 -7.5223 -4.9371 -4.9338 -4.5122 -4.5102 -4.0207 -4.0167 -0.4212 -0.4201 0.8277 0.8284 2.1557 2.1568 4.8833 4.8853 10.5345 10.5368 12.4118 12.4140 12.7904 12.7914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4705 -47.4705 -22.5341 -22.5339 -19.5300 -19.5236 -19.3625 -19.3588 -19.3351 -19.3302 -17.8103 -17.8099 -7.5489 -7.5488 -4.8361 -4.8311 -4.5108 -4.5093 -4.0221 -4.0155 -0.3000 -0.2993 0.8501 0.8513 2.0313 2.0344 4.8898 4.8916 9.6691 9.6715 12.6033 12.6074 13.5378 13.5405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4710 -47.4710 -22.5567 -22.5566 -19.5249 -19.5211 -19.3562 -19.3543 -19.3336 -19.3284 -17.7970 -17.7968 -7.5833 -7.5832 -4.6782 -4.6742 -4.4766 -4.4702 -4.0629 -4.0530 -0.1569 -0.1562 0.8645 0.8660 1.8828 1.8854 4.9968 4.9983 8.8825 8.8847 12.6596 12.6620 14.3117 14.3167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4715 -47.4715 -22.5716 -22.5715 -19.5248 -19.5230 -19.3576 -19.3563 -19.3301 -19.3270 -17.7842 -17.7840 -7.6002 -7.6001 -4.6543 -4.6528 -4.3348 -4.3244 -4.0940 -4.0827 -0.0399 -0.0394 0.8381 0.8390 1.7745 1.7760 5.1540 5.1550 8.3902 8.3917 12.6604 12.6614 14.3703 14.3729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4714 -47.4714 -22.5652 -22.5651 -19.5242 -19.5217 -19.3575 -19.3553 -19.3285 -19.3254 -17.8036 -17.8031 -7.6139 -7.6138 -4.7456 -4.7421 -4.2651 -4.2583 -4.0777 -4.0689 -0.0119 -0.0118 0.8074 0.8092 1.8648 1.8684 5.2243 5.2252 8.5787 8.5807 12.2343 12.2369 13.7360 13.7415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4709 -47.4709 -22.5472 -22.5471 -19.5263 -19.5204 -19.3594 -19.3546 -19.3326 -19.3268 -17.8204 -17.8197 -7.5528 -7.5527 -4.8564 -4.8526 -4.3928 -4.3911 -3.9958 -3.9902 -0.1473 -0.1461 0.7394 0.7415 2.0076 2.0120 5.1161 5.1179 9.2361 9.2390 12.2369 12.2410 13.5985 13.6036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4704 -47.4704 -22.5239 -22.5238 -19.5379 -19.5292 -19.3749 -19.3661 -19.3336 -19.3291 -17.8158 -17.8148 -7.5076 -7.5075 -4.9353 -4.9317 -4.4838 -4.4798 -3.9912 -3.9872 -0.3163 -0.3145 0.7212 0.7233 2.1435 2.1471 5.0149 5.0176 10.1014 10.1044 12.2616 12.2662 13.1218 13.1239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5078 -22.5077 -19.5495 -19.5416 -19.3879 -19.3778 -19.3334 -19.3312 -17.8021 -17.8011 -7.4917 -7.4915 -4.9873 -4.9848 -4.4898 -4.4862 -4.0289 -4.0270 -0.4313 -0.4294 0.7406 0.7418 2.2182 2.2196 4.9511 4.9544 10.9127 10.9157 12.2789 12.2818 12.4565 12.4576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5094 -22.5093 -19.5476 -19.5396 -19.3860 -19.3760 -19.3332 -19.3310 -17.8031 -17.8021 -7.4981 -7.4979 -4.9801 -4.9774 -4.4942 -4.4907 -4.0277 -4.0252 -0.4261 -0.4245 0.7578 0.7585 2.2069 2.2081 4.9377 4.9409 10.8128 10.8156 12.2996 12.3031 12.5652 12.5656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4704 -47.4704 -22.5274 -22.5273 -19.5349 -19.5270 -19.3713 -19.3634 -19.3332 -19.3287 -17.8148 -17.8139 -7.5271 -7.5269 -4.9046 -4.9007 -4.4924 -4.4887 -4.0019 -3.9974 -0.3075 -0.3062 0.7717 0.7731 2.1149 2.1180 4.9821 4.9846 9.9602 9.9630 12.3237 12.3284 13.2930 13.2952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4709 -47.4709 -22.5501 -22.5500 -19.5257 -19.5209 -19.3589 -19.3551 -19.3317 -19.3267 -17.8126 -17.8120 -7.5804 -7.5803 -4.7902 -4.7862 -4.4118 -4.4095 -4.0296 -4.0231 -0.1449 -0.1444 0.8111 0.8126 1.9738 1.9775 5.0827 5.0844 9.1121 9.1146 12.3049 12.3086 13.7769 13.7826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4714 -47.4714 -22.5665 -22.5664 -19.5254 -19.5236 -19.3592 -19.3576 -19.3279 -19.3254 -17.7946 -17.7943 -7.6348 -7.6346 -4.6685 -4.6658 -4.3059 -4.2969 -4.1056 -4.0955 -0.0148 -0.0147 0.8638 0.8649 1.8408 1.8431 5.2064 5.2073 8.5038 8.5054 12.2710 12.2726 13.9187 13.9234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4716 -47.4716 -22.5719 -22.5719 -19.5262 -19.5258 -19.3604 -19.3599 -19.3256 -19.3255 -17.7875 -17.7874 -7.6506 -7.6506 -4.6384 -4.6371 -4.2416 -4.2401 -4.1296 -4.1296 0.0361 0.0361 0.8696 0.8701 1.7929 1.7938 5.2714 5.2714 8.3043 8.3047 12.2475 12.2481 13.9315 13.9342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4709 -47.4709 -22.5468 -22.5467 -19.5265 -19.5227 -19.3616 -19.3580 -19.3282 -19.3250 -17.8147 -17.8142 -7.6436 -7.6434 -4.7025 -4.6988 -4.4478 -4.4454 -4.0680 -4.0625 -0.1199 -0.1194 0.9226 0.9230 2.0063 2.0081 5.1163 5.1178 9.1843 9.1864 11.9062 11.9082 13.6388 13.6442 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 = 0.1429 0.2458 0.4442 ( 3316 PWs) bands (ev): -47.4704 -47.4704 -22.5283 -22.5283 -19.5327 -19.5254 -19.3702 -19.3617 -19.3299 -19.3261 -17.8182 -17.8173 -7.5728 -7.5726 -4.8592 -4.8549 -4.5111 -4.5063 -4.0234 -4.0194 -0.2811 -0.2800 0.8584 0.8589 2.1251 2.1267 4.9894 4.9923 10.0059 10.0083 11.9541 11.9574 13.5546 13.5551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5123 -22.5122 -19.5450 -19.5357 -19.3846 -19.3724 -19.3305 -19.3279 -17.8065 -17.8054 -7.5221 -7.5218 -4.9730 -4.9700 -4.4960 -4.4916 -4.0391 -4.0361 -0.3940 -0.3921 0.7992 0.7999 2.2075 2.2080 4.9303 4.9341 10.8773 10.8803 11.9518 11.9553 12.7959 12.7968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5092 -22.5091 -19.5495 -19.5397 -19.3890 -19.3760 -19.3309 -19.3284 -17.8032 -17.8020 -7.5020 -7.5017 -4.9992 -4.9964 -4.4775 -4.4733 -4.0435 -4.0417 -0.4013 -0.3989 0.7485 0.7498 2.2272 2.2282 4.9526 4.9568 11.1217 11.1254 11.9452 11.9486 12.4906 12.4915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4704 -47.4704 -22.5219 -22.5219 -19.5396 -19.5297 -19.3782 -19.3669 -19.3311 -19.3269 -17.8189 -17.8176 -7.5149 -7.5147 -4.9505 -4.9471 -4.4793 -4.4742 -3.9965 -3.9935 -0.2949 -0.2925 0.7167 0.7187 2.1769 2.1791 5.0463 5.0499 10.3605 10.3633 11.8024 11.8057 13.1626 13.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4709 -47.4709 -22.5421 -22.5420 -19.5273 -19.5204 -19.3623 -19.3556 -19.3301 -19.3249 -17.8315 -17.8306 -7.5666 -7.5664 -4.8732 -4.8700 -4.4020 -4.3990 -3.9812 -3.9774 -0.1268 -0.1251 0.7369 0.7386 2.0701 2.0728 5.1772 5.1796 9.4949 9.4976 11.6736 11.6761 13.5679 13.5730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5579 -22.5579 -19.5248 -19.5211 -19.3589 -19.3557 -19.3265 -19.3238 -17.8207 -17.8200 -7.6428 -7.6427 -4.7672 -4.7643 -4.2667 -4.2642 -4.0536 -4.0486 0.0202 0.0208 0.8183 0.8192 1.9478 1.9501 5.2964 5.2975 8.8073 8.8093 11.6823 11.6838 13.3970 13.4024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4715 -47.4715 -22.5637 -22.5637 -19.5285 -19.5266 -19.3633 -19.3615 -19.3242 -19.3237 -17.8014 -17.8011 -7.6997 -7.6996 -4.6370 -4.6349 -4.2013 -4.1988 -4.1659 -4.1657 0.0761 0.0761 0.9148 0.9152 1.8745 1.8756 5.3397 5.3397 8.4797 8.4805 11.7877 11.7885 13.2950 13.2984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4714 -47.4714 -22.5596 -22.5596 -19.5280 -19.5269 -19.3630 -19.3621 -19.3255 -19.3240 -17.8005 -17.8003 -7.6989 -7.6987 -4.5899 -4.5888 -4.3359 -4.3279 -4.1394 -4.1307 0.0191 0.0191 0.9560 0.9562 1.9008 1.9018 5.2626 5.2632 8.6209 8.6222 11.8649 11.8654 13.4186 13.4203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5280 -22.5280 -19.5287 -19.5244 -19.3661 -19.3606 -19.3273 -19.3252 -17.8238 -17.8232 -7.6526 -7.6524 -4.7654 -4.7614 -4.5274 -4.5226 -4.0722 -4.0691 -0.2492 -0.2483 1.0257 1.0266 2.1238 2.1248 4.9929 4.9949 10.0272 10.0289 11.5991 11.6008 13.5330 13.5361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5162 -22.5162 -19.5372 -19.5294 -19.3768 -19.3660 -19.3283 -19.3258 -17.8162 -17.8152 -7.5812 -7.5810 -4.9130 -4.9099 -4.5239 -4.5188 -4.0487 -4.0454 -0.3661 -0.3648 0.9294 0.9303 2.1917 2.1923 4.9114 4.9149 10.8647 10.8669 11.4867 11.4894 13.1707 13.1755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5120 -22.5120 -19.5452 -19.5354 -19.3854 -19.3721 -19.3292 -19.3266 -17.8080 -17.8067 -7.5329 -7.5326 -4.9715 -4.9685 -4.4957 -4.4909 -4.0456 -4.0429 -0.3804 -0.3783 0.8129 0.8141 2.2182 2.2188 4.9396 4.9439 11.1489 11.1521 11.5867 11.5897 12.8080 12.8095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5203 -22.5203 -19.5409 -19.5303 -19.3804 -19.3676 -19.3298 -19.3258 -17.8208 -17.8194 -7.5180 -7.5177 -4.9603 -4.9569 -4.4752 -4.4697 -3.9999 -3.9979 -0.2817 -0.2788 0.7107 0.7128 2.1970 2.1979 5.0646 5.0687 10.6623 10.6649 11.3977 11.4005 13.1670 13.1676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4708 -47.4708 -22.5364 -22.5364 -19.5284 -19.5199 -19.3644 -19.3557 -19.3295 -19.3240 -17.8451 -17.8439 -7.5480 -7.5478 -4.9234 -4.9207 -4.4030 -4.3986 -3.9513 -3.9495 -0.1131 -0.1101 0.6716 0.6742 2.1334 2.1343 5.2362 5.2393 9.9704 9.9726 11.0035 11.0053 13.6484 13.6534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5498 -22.5498 -19.5231 -19.5171 -19.3564 -19.3519 -19.3265 -19.3228 -17.8503 -17.8494 -7.6227 -7.6224 -4.8516 -4.8498 -4.2799 -4.2782 -3.9767 -3.9749 0.0483 0.0500 0.7286 0.7303 2.0486 2.0493 5.3814 5.3829 9.2752 9.2771 10.9279 10.9289 13.3482 13.3531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4714 -47.4714 -22.5540 -22.5540 -19.5284 -19.5229 -19.3630 -19.3583 -19.3242 -19.3228 -17.8308 -17.8300 -7.7059 -7.7057 -4.7246 -4.7229 -4.2082 -4.2081 -4.0831 -4.0812 0.1184 0.1184 0.8668 0.8677 1.9811 1.9816 5.4285 5.4285 8.8589 8.8601 11.1319 11.1320 12.9876 12.9923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5497 -22.5497 -19.5315 -19.5289 -19.3670 -19.3647 -19.3249 -19.3240 -17.8141 -17.8137 -7.7462 -7.7460 -4.5835 -4.5819 -4.3274 -4.3233 -4.1447 -4.1396 0.0602 0.0607 1.0105 1.0112 1.9733 1.9742 5.3386 5.3392 8.8699 8.8711 11.4411 11.4416 12.8538 12.8565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4709 -47.4709 -22.5403 -22.5403 -19.5281 -19.5272 -19.3645 -19.3636 -19.3262 -19.3255 -17.8171 -17.8170 -7.7211 -7.7209 -4.5563 -4.5521 -4.5109 -4.5077 -4.1293 -4.1250 -0.0843 -0.0837 1.0670 1.0674 2.0356 2.0367 5.1596 5.1601 9.3043 9.3059 11.5884 11.5887 13.1459 13.1480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5177 -22.5176 -19.5301 -19.5255 -19.3678 -19.3614 -19.3279 -19.3259 -17.8266 -17.8260 -7.6383 -7.6381 -4.8692 -4.8671 -4.5123 -4.5087 -4.0720 -4.0692 -0.3398 -0.3387 1.0623 1.0636 2.1684 2.1693 4.8922 4.8944 10.9232 10.9242 11.1572 11.1590 13.1280 13.1309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5166 -22.5166 -19.5371 -19.5294 -19.3763 -19.3660 -19.3288 -19.3263 -17.8153 -17.8143 -7.5751 -7.5749 -4.9155 -4.9123 -4.5226 -4.5178 -4.0463 -4.0428 -0.3704 -0.3691 0.9202 0.9210 2.1848 2.1851 4.9033 4.9067 10.7447 10.7469 11.6424 11.6451 13.1747 13.1792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4704 -47.4704 -22.5233 -22.5232 -19.5379 -19.5285 -19.3768 -19.3655 -19.3299 -19.3260 -17.8196 -17.8184 -7.5347 -7.5344 -4.9286 -4.9249 -4.4887 -4.4834 -4.0036 -4.0006 -0.2847 -0.2825 0.7578 0.7593 2.1711 2.1725 5.0390 5.0427 10.3306 10.3333 11.7327 11.7360 13.2855 13.2868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4708 -47.4708 -22.5358 -22.5358 -19.5286 -19.5197 -19.3642 -19.3554 -19.3305 -19.3246 -17.8468 -17.8456 -7.5324 -7.5322 -4.9421 -4.9394 -4.3981 -4.3938 -3.9424 -3.9402 -0.1182 -0.1149 0.6391 0.6423 2.1383 2.1408 5.2406 5.2436 10.0019 10.0044 11.0128 11.0147 13.5918 13.5951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4712 -47.4712 -22.5461 -22.5461 -19.5211 -19.5138 -19.3525 -19.3478 -19.3281 -19.3230 -17.8695 -17.8686 -7.5830 -7.5828 -4.9133 -4.9121 -4.2863 -4.2839 -3.9280 -3.9268 0.0547 0.0576 0.6257 0.6292 2.1006 2.1041 5.4213 5.4230 9.7255 9.7267 10.4140 10.4152 13.4199 13.4238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4714 -47.4714 -22.5472 -22.5471 -19.5254 -19.5167 -19.3587 -19.3518 -19.3256 -19.3231 -17.8619 -17.8610 -7.6691 -7.6689 -4.8095 -4.8093 -4.2349 -4.2349 -3.9926 -3.9925 0.1435 0.1435 0.7425 0.7455 2.0702 2.0741 5.4957 5.4957 9.3944 9.3954 10.4339 10.4354 13.0827 13.0877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4712 -47.4712 -22.5401 -22.5400 -19.5331 -19.5260 -19.3683 -19.3624 -19.3269 -19.3248 -17.8379 -17.8371 -7.7396 -7.7393 -4.6623 -4.6608 -4.3235 -4.3218 -4.0786 -4.0778 0.0909 0.0923 0.9466 0.9497 2.0571 2.0605 5.4165 5.4176 9.3255 9.3266 10.8510 10.8519 12.7405 12.7449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4708 -47.4708 -22.5308 -22.5307 -19.5323 -19.5296 -19.3688 -19.3665 -19.3283 -19.3266 -17.8268 -17.8265 -7.7526 -7.7523 -4.5736 -4.5691 -4.4898 -4.4851 -4.1269 -4.1254 -0.0516 -0.0503 1.1072 1.1089 2.0763 2.0781 5.2213 5.2222 9.6315 9.6327 11.2782 11.2791 12.7075 12.7108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5231 -22.5230 -19.5278 -19.5262 -19.3642 -19.3630 -19.3282 -19.3267 -17.8299 -17.8298 -7.7081 -7.7078 -4.7421 -4.7414 -4.4839 -4.4828 -4.1126 -4.1119 -0.2151 -0.2140 1.1396 1.1406 2.1247 2.1258 5.0142 5.0147 10.2157 10.2169 11.3532 11.3539 13.1641 13.1677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4701 -47.4701 -22.5208 -22.5207 -19.5299 -19.5247 -19.3657 -19.3602 -19.3302 -19.3273 -17.8217 -17.8212 -7.6082 -7.6081 -4.8755 -4.8717 -4.5181 -4.5151 -4.0585 -4.0540 -0.3542 -0.3532 1.0131 1.0142 2.1308 2.1311 4.8422 4.8443 10.4223 10.4239 11.7953 11.7975 13.1855 13.1884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4704 -47.4704 -22.5294 -22.5293 -19.5325 -19.5253 -19.3690 -19.3614 -19.3314 -19.3273 -17.8159 -17.8151 -7.5572 -7.5570 -4.8680 -4.8637 -4.5052 -4.5013 -4.0181 -4.0135 -0.2915 -0.2905 0.8354 0.8361 2.1067 2.1091 4.9701 4.9727 9.9160 9.9186 12.1656 12.1695 13.4914 13.4924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4709 -47.4709 -22.5406 -22.5405 -19.5277 -19.5199 -19.3616 -19.3548 -19.3325 -19.3262 -17.8360 -17.8350 -7.5268 -7.5267 -4.9260 -4.9228 -4.3885 -4.3854 -3.9536 -3.9496 -0.1394 -0.1369 0.6537 0.6568 2.0825 2.0870 5.1887 5.1911 9.5563 9.5593 11.7505 11.7532 13.4624 13.4652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5485 -22.5484 -19.5197 -19.5127 -19.3487 -19.3450 -19.3310 -19.3247 -17.8691 -17.8684 -7.5400 -7.5398 -4.9552 -4.9528 -4.2711 -4.2691 -3.9080 -3.9045 0.0356 0.0391 0.5502 0.5550 2.0787 2.0849 5.3982 5.3996 9.4276 9.4303 10.9660 10.9670 13.3360 13.3385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4714 -47.4714 -22.5467 -22.5465 -19.5216 -19.5118 -19.3520 -19.3449 -19.3277 -19.3245 -17.8802 -17.8795 -7.6044 -7.6041 -4.8881 -4.8864 -4.2355 -4.2355 -3.9347 -3.9320 0.1413 0.1413 0.5915 0.5956 2.0993 2.1064 5.5071 5.5071 9.5635 9.5652 10.4020 10.4026 13.1081 13.1120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4712 -47.4712 -22.5353 -22.5352 -19.5315 -19.5205 -19.3654 -19.3569 -19.3299 -19.3264 -17.8609 -17.8598 -7.6841 -7.6837 -4.7495 -4.7478 -4.3244 -4.3219 -4.0124 -4.0104 0.0931 0.0959 0.7901 0.7955 2.1222 2.1290 5.4594 5.4607 9.8624 9.8634 10.3503 10.3522 12.9040 12.9092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4707 -47.4707 -22.5226 -22.5224 -19.5364 -19.5297 -19.3722 -19.3670 -19.3325 -19.3285 -17.8390 -17.8383 -7.7288 -7.7284 -4.6327 -4.6283 -4.4878 -4.4822 -4.0796 -4.0781 -0.0454 -0.0429 1.0192 1.0237 2.1273 2.1323 5.2725 5.2742 10.1551 10.1560 10.8543 10.8556 12.7130 12.7185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5159 -22.5157 -19.5319 -19.5285 -19.3680 -19.3654 -19.3329 -19.3292 -17.8340 -17.8337 -7.7175 -7.7171 -4.7516 -4.7499 -4.4747 -4.4730 -4.1064 -4.1043 -0.1955 -0.1937 1.1447 1.1469 2.1294 2.1314 5.0376 5.0389 10.5976 10.5983 11.1967 11.1985 12.8489 12.8539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5161 -22.5159 -19.5279 -19.5243 -19.3619 -19.3606 -19.3308 -19.3276 -17.8329 -17.8327 -7.6674 -7.6671 -4.8652 -4.8627 -4.4766 -4.4759 -4.0878 -4.0845 -0.3114 -0.3099 1.1297 1.1312 2.1369 2.1374 4.8683 4.8695 10.9106 10.9108 11.2134 11.2151 12.9590 12.9609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4705 -47.4705 -22.5359 -22.5357 -19.5279 -19.5224 -19.3605 -19.3571 -19.3335 -19.3289 -17.8113 -17.8110 -7.5752 -7.5752 -4.7967 -4.7913 -4.5257 -4.5240 -4.0405 -4.0336 -0.2862 -0.2854 0.9072 0.9084 2.0247 2.0270 4.8787 4.8805 9.6289 9.6311 12.4419 12.4452 13.6359 13.6384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4710 -47.4710 -22.5484 -22.5483 -19.5263 -19.5204 -19.3582 -19.3542 -19.3345 -19.3281 -17.8177 -17.8170 -7.5349 -7.5348 -4.8675 -4.8635 -4.3856 -4.3840 -3.9911 -3.9848 -0.1581 -0.1570 0.7136 0.7162 1.9869 1.9922 5.0965 5.0981 9.1789 9.1819 12.4960 12.5014 13.5854 13.5906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5559 -22.5557 -19.5197 -19.5142 -19.3476 -19.3448 -19.3338 -19.3270 -17.8495 -17.8488 -7.5134 -7.5134 -4.9615 -4.9578 -4.2403 -4.2396 -3.9240 -3.9187 0.0029 0.0057 0.5389 0.5437 1.9920 1.9996 5.3225 5.3235 9.0056 9.0088 11.9070 11.9097 13.2924 13.2936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4714 -47.4714 -22.5525 -22.5523 -19.5185 -19.5102 -19.3460 -19.3403 -19.3296 -19.3270 -17.8768 -17.8765 -7.5376 -7.5374 -4.9560 -4.9528 -4.2098 -4.2097 -3.9023 -3.8974 0.1127 0.1128 0.4811 0.4857 2.0498 2.0588 5.4568 5.4569 9.1516 9.1546 11.2636 11.2649 13.0051 13.0081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4712 -47.4712 -22.5377 -22.5375 -19.5277 -19.5156 -19.3587 -19.3503 -19.3327 -19.3282 -17.8721 -17.8712 -7.6012 -7.6009 -4.8456 -4.8428 -4.3049 -4.3028 -3.9556 -3.9513 0.0632 0.0678 0.6165 0.6236 2.1285 2.1376 5.4478 5.4488 9.6157 9.6182 10.9254 10.9266 12.7862 12.7899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4707 -47.4707 -22.5196 -22.5194 -19.5379 -19.5280 -19.3726 -19.3652 -19.3365 -19.3307 -17.8479 -17.8469 -7.6605 -7.6601 -4.7167 -4.7137 -4.4692 -4.4645 -4.0309 -4.0273 -0.0805 -0.0764 0.8508 0.8575 2.1700 2.1776 5.2956 5.2973 10.3241 10.3262 10.9245 10.9256 12.6844 12.6886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5097 -22.5095 -19.5374 -19.5326 -19.3735 -19.3692 -19.3376 -19.3320 -17.8337 -17.8331 -7.6795 -7.6791 -4.7660 -4.7638 -4.4991 -4.4967 -4.0749 -4.0715 -0.2184 -0.2156 1.0396 1.0441 2.1557 2.1602 5.0622 5.0641 10.9817 10.9838 11.1575 11.1580 12.6192 12.6233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5121 -22.5119 -19.5311 -19.5261 -19.3645 -19.3620 -19.3354 -19.3309 -17.8320 -17.8318 -7.6577 -7.6573 -4.8717 -4.8682 -4.4760 -4.4752 -4.0752 -4.0706 -0.3061 -0.3041 1.1019 1.1042 2.1193 2.1204 4.8567 4.8584 10.8826 10.8837 11.5710 11.5721 12.7247 12.7274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4701 -47.4701 -22.5226 -22.5224 -19.5274 -19.5221 -19.3587 -19.3574 -19.3330 -19.3290 -17.8242 -17.8241 -7.6176 -7.6175 -4.8626 -4.8577 -4.5073 -4.5068 -4.0608 -4.0547 -0.3345 -0.3329 1.0463 1.0481 2.0761 2.0765 4.7817 4.7833 10.2606 10.2613 12.0428 12.0449 13.0858 13.0891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4710 -47.4710 -22.5556 -22.5555 -19.5253 -19.5207 -19.3557 -19.3536 -19.3354 -19.3293 -17.8004 -17.8001 -7.5534 -7.5533 -4.7626 -4.7581 -4.4262 -4.4211 -4.0366 -4.0273 -0.1643 -0.1639 0.7981 0.8002 1.8912 1.8955 5.0061 5.0076 8.9268 8.9293 12.8335 12.8378 14.1607 14.1669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4714 -47.4714 -22.5647 -22.5645 -19.5209 -19.5173 -19.3500 -19.3479 -19.3340 -19.3283 -17.8198 -17.8193 -7.5184 -7.5183 -4.9061 -4.9017 -4.2183 -4.2146 -3.9872 -3.9798 -0.0269 -0.0257 0.6085 0.6125 1.8791 1.8866 5.2295 5.2304 8.6748 8.6777 12.7591 12.7665 13.4830 13.4864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4715 -47.4715 -22.5620 -22.5618 -19.5173 -19.5123 -19.3441 -19.3405 -19.3306 -19.3298 -17.8535 -17.8532 -7.5006 -7.5006 -4.9808 -4.9765 -4.1688 -4.1687 -3.9169 -3.9109 0.0698 0.0699 0.4692 0.4737 1.9472 1.9566 5.3712 5.3712 8.7867 8.7899 12.2393 12.2432 13.0491 13.0510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5460 -22.5458 -19.5236 -19.5134 -19.3507 -19.3458 -19.3350 -19.3293 -17.8664 -17.8657 -7.5249 -7.5246 -4.9343 -4.9306 -4.2695 -4.2684 -3.9147 -3.9090 0.0201 0.0253 0.5042 0.5117 2.0681 2.0779 5.3866 5.3871 9.2394 9.2426 11.8558 11.8582 12.6956 12.6987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4708 -47.4708 -22.5233 -22.5231 -19.5362 -19.5251 -19.3694 -19.3616 -19.3387 -19.3318 -17.8494 -17.8484 -7.5740 -7.5737 -4.8194 -4.8166 -4.4385 -4.4350 -3.9773 -3.9723 -0.1383 -0.1330 0.6873 0.6951 2.1692 2.1779 5.2809 5.2818 9.9478 9.9506 11.7383 11.7401 12.4952 12.4989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5075 -22.5073 -19.5419 -19.5364 -19.3777 -19.3731 -19.3400 -19.3337 -17.8293 -17.8286 -7.6096 -7.6092 -4.8001 -4.7989 -4.5184 -4.5147 -4.0379 -4.0337 -0.2825 -0.2789 0.8844 0.8902 2.1903 2.1963 5.0856 5.0869 10.7088 10.7106 11.7966 11.7983 12.4164 12.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5076 -22.5074 -19.5368 -19.5322 -19.3715 -19.3685 -19.3383 -19.3340 -17.8242 -17.8240 -7.6142 -7.6138 -4.8831 -4.8798 -4.4939 -4.4929 -4.0537 -4.0489 -0.3485 -0.3461 0.9997 1.0029 2.1395 2.1416 4.8787 4.8804 10.8962 10.8979 12.0062 12.0075 12.4666 12.4691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4701 -47.4701 -22.5213 -22.5210 -19.5294 -19.5232 -19.3601 -19.3582 -19.3358 -19.3315 -17.8216 -17.8215 -7.5998 -7.5996 -4.8703 -4.8650 -4.5107 -4.5102 -4.0466 -4.0398 -0.3394 -0.3375 1.0089 1.0109 2.0577 2.0582 4.7651 4.7669 10.2448 10.2457 12.3408 12.3433 12.9455 12.9495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4705 -47.4705 -22.5396 -22.5394 -19.5260 -19.5206 -19.3551 -19.3547 -19.3353 -19.3301 -17.8080 -17.8080 -7.5804 -7.5804 -4.7389 -4.7317 -4.5602 -4.5599 -4.0488 -4.0401 -0.2767 -0.2753 0.9401 0.9418 1.9653 1.9665 4.8147 4.8165 9.4916 9.4933 12.6210 12.6232 13.6759 13.6789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4715 -47.4715 -22.5709 -22.5708 -19.5230 -19.5206 -19.3543 -19.3525 -19.3323 -19.3282 -17.7941 -17.7937 -7.5537 -7.5536 -4.7844 -4.7801 -4.2533 -4.2439 -4.0601 -4.0489 -0.0436 -0.0435 0.7329 0.7357 1.7902 1.7955 5.1632 5.1642 8.4581 8.4604 12.9335 12.9388 13.9324 13.9353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4716 -47.4716 -22.5707 -22.5706 -19.5183 -19.5169 -19.3475 -19.3468 -19.3298 -19.3297 -17.8214 -17.8208 -7.5164 -7.5163 -4.9229 -4.9184 -4.1315 -4.1313 -3.9997 -3.9937 0.0320 0.0320 0.5712 0.5754 1.8397 1.8478 5.2915 5.2916 8.5026 8.5053 12.8035 12.8118 13.3739 13.3763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5563 -22.5561 -19.5207 -19.5142 -19.3465 -19.3445 -19.3365 -19.3291 -17.8464 -17.8459 -7.4940 -7.4940 -4.9666 -4.9623 -4.2331 -4.2327 -3.9219 -3.9156 -0.0095 -0.0061 0.5042 0.5100 1.9733 1.9825 5.3047 5.3053 8.9338 8.9371 12.5077 12.5133 12.9977 12.9986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4708 -47.4708 -22.5319 -22.5317 -19.5324 -19.5223 -19.3637 -19.3580 -19.3388 -19.3315 -17.8429 -17.8420 -7.5070 -7.5068 -4.9112 -4.9079 -4.4025 -4.4001 -3.9386 -3.9333 -0.1740 -0.1692 0.5930 0.6001 2.1198 2.1282 5.2283 5.2288 9.6455 9.6488 12.3563 12.3595 12.6520 12.6548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5103 -22.5101 -19.5438 -19.5371 -19.3795 -19.3742 -19.3397 -19.3338 -17.8229 -17.8221 -7.5359 -7.5357 -4.8653 -4.8640 -4.5165 -4.5126 -3.9978 -3.9937 -0.3412 -0.3374 0.7491 0.7548 2.1998 2.2059 5.0886 5.0891 10.4603 10.4626 12.2331 12.2353 12.4736 12.4771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5047 -22.5045 -19.5428 -19.5401 -19.3789 -19.3769 -19.3384 -19.3351 -17.8134 -17.8132 -7.5550 -7.5547 -4.9068 -4.9048 -4.5125 -4.5109 -4.0321 -4.0284 -0.4148 -0.4125 0.8741 0.8773 2.1823 2.1848 4.9241 4.9253 10.9046 10.9059 12.1859 12.1900 12.4423 12.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4701 -47.4701 -22.5173 -22.5171 -19.5344 -19.5283 -19.3675 -19.3645 -19.3366 -19.3334 -17.8150 -17.8148 -7.5627 -7.5624 -4.8975 -4.8930 -4.5137 -4.5131 -4.0306 -4.0248 -0.3797 -0.3782 0.9239 0.9255 2.0927 2.0935 4.8092 4.8108 10.3444 10.3460 12.4952 12.4977 12.8474 12.8515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4705 -47.4705 -22.5389 -22.5387 -19.5267 -19.5210 -19.3560 -19.3552 -19.3359 -19.3307 -17.8077 -17.8076 -7.5700 -7.5700 -4.7611 -4.7545 -4.5482 -4.5475 -4.0410 -4.0324 -0.2820 -0.2807 0.9170 0.9187 1.9677 1.9696 4.8192 4.8210 9.5080 9.5098 12.6895 12.6921 13.6582 13.6613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4710 -47.4710 -22.5589 -22.5588 -19.5248 -19.5208 -19.3552 -19.3534 -19.3349 -19.3294 -17.7922 -17.7921 -7.5728 -7.5728 -4.6352 -4.6325 -4.5186 -4.5099 -4.0617 -4.0507 -0.1628 -0.1618 0.8626 0.8640 1.8469 1.8486 4.9655 4.9672 8.8218 8.8238 12.8299 12.8313 14.5026 14.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4715 -47.4715 -22.5641 -22.5640 -19.5171 -19.5163 -19.3484 -19.3474 -19.3261 -19.3257 -17.8400 -17.8394 -7.5669 -7.5668 -4.9127 -4.9094 -4.1690 -4.1689 -3.9744 -3.9701 0.0697 0.0697 0.6257 0.6282 1.9321 1.9375 5.3683 5.3684 8.7383 8.7407 11.6645 11.6660 13.4413 13.4442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5531 -22.5530 -19.5189 -19.5136 -19.3482 -19.3447 -19.3314 -19.3250 -17.8586 -17.8580 -7.5307 -7.5306 -4.9616 -4.9588 -4.2547 -4.2533 -3.9158 -3.9117 0.0206 0.0235 0.5573 0.5614 2.0335 2.0396 5.3593 5.3606 9.1884 9.1914 11.3548 11.3562 13.3984 13.3998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4708 -47.4708 -22.5330 -22.5329 -19.5305 -19.5210 -19.3645 -19.3571 -19.3335 -19.3271 -17.8470 -17.8458 -7.5314 -7.5312 -4.9209 -4.9181 -4.4047 -4.4007 -3.9448 -3.9414 -0.1333 -0.1292 0.6312 0.6363 2.1413 2.1469 5.2461 5.2486 9.9123 9.9152 11.2866 11.2883 13.2748 13.2774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5151 -22.5150 -19.5414 -19.5330 -19.3794 -19.3700 -19.3338 -19.3292 -17.8241 -17.8230 -7.5552 -7.5550 -4.8849 -4.8818 -4.5073 -4.5022 -4.0089 -4.0064 -0.2939 -0.2907 0.7822 0.7863 2.1984 2.2025 5.0777 5.0808 10.7162 10.7190 11.3912 11.3926 12.9407 12.9429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5105 -22.5104 -19.5399 -19.5335 -19.3785 -19.3698 -19.3325 -19.3297 -17.8166 -17.8158 -7.5791 -7.5788 -4.9083 -4.9057 -4.5169 -4.5134 -4.0450 -4.0419 -0.3761 -0.3742 0.9194 0.9218 2.1896 2.1914 4.9211 4.9241 11.0735 11.0759 11.5147 11.5160 12.7862 12.7885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4701 -47.4701 -22.5202 -22.5201 -19.5310 -19.5254 -19.3668 -19.3610 -19.3308 -19.3279 -17.8204 -17.8198 -7.6001 -7.6000 -4.8807 -4.8769 -4.5193 -4.5163 -4.0538 -4.0492 -0.3587 -0.3575 0.9949 0.9961 2.1307 2.1311 4.8430 4.8452 10.4259 10.4276 11.8581 11.8604 13.1622 13.1651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4704 -47.4704 -22.5367 -22.5366 -19.5250 -19.5215 -19.3582 -19.3566 -19.3300 -19.3265 -17.8149 -17.8147 -7.6232 -7.6231 -4.7381 -4.7326 -4.5397 -4.5384 -4.0762 -4.0698 -0.2670 -0.2663 1.0046 1.0056 2.0396 2.0408 4.8897 4.8909 9.6279 9.6296 12.1079 12.1098 13.6934 13.6963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4710 -47.4710 -22.5523 -22.5522 -19.5252 -19.5225 -19.3589 -19.3572 -19.3296 -19.3260 -17.8039 -17.8037 -7.6349 -7.6347 -4.6318 -4.6284 -4.4906 -4.4858 -4.0895 -4.0813 -0.1348 -0.1344 0.9378 0.9386 1.9453 1.9470 5.0540 5.0552 8.9895 8.9915 12.2035 12.2050 14.0749 14.0790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4714 -47.4714 -22.5628 -22.5627 -19.5237 -19.5208 -19.3571 -19.3545 -19.3280 -19.3249 -17.8117 -17.8111 -7.6142 -7.6140 -4.7761 -4.7727 -4.2558 -4.2512 -4.0592 -4.0521 -0.0022 -0.0018 0.7895 0.7912 1.8972 1.9009 5.2509 5.2519 8.6655 8.6676 12.0578 12.0602 13.5977 13.6032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5542 -22.5542 -19.5218 -19.5172 -19.3548 -19.3509 -19.3271 -19.3232 -17.8425 -17.8417 -7.6031 -7.6029 -4.8658 -4.8634 -4.2634 -4.2623 -3.9802 -3.9770 0.0306 0.0319 0.7117 0.7131 2.0088 2.0110 5.3449 5.3463 9.0711 9.0733 11.2884 11.2895 13.4239 13.4285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4708 -47.4708 -22.5381 -22.5381 -19.5280 -19.5198 -19.3634 -19.3552 -19.3304 -19.3246 -17.8420 -17.8409 -7.5392 -7.5390 -4.9281 -4.9252 -4.3968 -4.3929 -3.9509 -3.9482 -0.1221 -0.1193 0.6629 0.6655 2.1158 2.1183 5.2198 5.2227 9.7863 9.7890 11.2890 11.2910 13.5865 13.5903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5196 -22.5196 -19.5412 -19.5309 -19.3803 -19.3681 -19.3308 -19.3266 -17.8205 -17.8192 -7.5153 -7.5150 -4.9569 -4.9536 -4.4770 -4.4716 -3.9979 -3.9957 -0.2893 -0.2864 0.7068 0.7093 2.1957 2.1978 5.0655 5.0694 10.6069 10.6097 11.4962 11.4989 13.1132 13.1138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5105 -22.5105 -19.5464 -19.5369 -19.3862 -19.3735 -19.3301 -19.3276 -17.8073 -17.8061 -7.5278 -7.5275 -4.9727 -4.9699 -4.4939 -4.4894 -4.0440 -4.0417 -0.3881 -0.3859 0.8019 0.8034 2.2205 2.2216 4.9450 4.9491 11.2100 11.2137 11.5923 11.5945 12.7102 12.7114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4701 -47.4701 -22.5160 -22.5160 -19.5383 -19.5303 -19.3776 -19.3669 -19.3292 -19.3267 -17.8137 -17.8127 -7.5658 -7.5656 -4.9244 -4.9212 -4.5196 -4.5148 -4.0438 -4.0403 -0.3748 -0.3734 0.8995 0.9002 2.1868 2.1871 4.9058 4.9092 10.7474 10.7497 11.7087 11.7115 13.1306 13.1346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4704 -47.4704 -22.5308 -22.5308 -19.5285 -19.5236 -19.3652 -19.3594 -19.3282 -19.3254 -17.8200 -17.8194 -7.6247 -7.6245 -4.7836 -4.7790 -4.5284 -4.5239 -4.0591 -4.0550 -0.2637 -0.2631 0.9772 0.9774 2.1051 2.1062 4.9666 4.9687 9.8919 9.8939 11.8247 11.8270 13.6849 13.6889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4709 -47.4709 -22.5461 -22.5461 -19.5265 -19.5248 -19.3620 -19.3606 -19.3270 -19.3250 -17.8114 -17.8112 -7.6852 -7.6850 -4.5865 -4.5832 -4.5038 -4.5005 -4.1133 -4.1072 -0.1079 -0.1077 1.0117 1.0118 2.0013 2.0025 5.1144 5.1152 9.1463 9.1480 11.8274 11.8282 13.5477 13.5502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5569 -22.5569 -19.5288 -19.5270 -19.3639 -19.3624 -19.3252 -19.3238 -17.8053 -17.8051 -7.7100 -7.7099 -4.6014 -4.5997 -4.3242 -4.3176 -4.1381 -4.1306 0.0304 0.0306 0.9645 0.9646 1.9249 1.9258 5.2856 5.2863 8.6928 8.6941 11.7341 11.7348 13.2416 13.2443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4715 -47.4715 -22.5605 -22.5605 -19.5261 -19.5223 -19.3605 -19.3571 -19.3243 -19.3233 -17.8206 -17.8199 -7.6761 -7.6759 -4.7415 -4.7390 -4.1828 -4.1827 -4.0957 -4.0929 0.0901 0.0901 0.8380 0.8384 1.9281 1.9296 5.3789 5.3789 8.6654 8.6668 11.4954 11.4961 13.2110 13.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4708 -47.4708 -22.5363 -22.5363 -19.5295 -19.5223 -19.3656 -19.3587 -19.3285 -19.3244 -17.8369 -17.8359 -7.6181 -7.6178 -4.8124 -4.8093 -4.4326 -4.4284 -4.0006 -3.9986 -0.1006 -0.0985 0.8161 0.8182 2.1093 2.1107 5.2205 5.2231 9.7564 9.7584 11.1840 11.1857 13.4112 13.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5210 -22.5210 -19.5395 -19.5296 -19.3789 -19.3667 -19.3296 -19.3257 -17.8213 -17.8200 -7.5360 -7.5357 -4.9346 -4.9310 -4.4872 -4.4817 -4.0043 -4.0022 -0.2784 -0.2758 0.7499 0.7518 2.1894 2.1903 5.0579 5.0619 10.5741 10.5766 11.4377 11.4406 13.2211 13.2222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5103 -22.5103 -19.5493 -19.5385 -19.3894 -19.3750 -19.3294 -19.3267 -17.8033 -17.8019 -7.5039 -7.5036 -5.0091 -5.0062 -4.4693 -4.4648 -4.0506 -4.0487 -0.3864 -0.3838 0.7469 0.7480 2.2304 2.2306 4.9509 4.9555 11.2075 11.2113 11.8550 11.8597 12.4774 12.4793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5118 -22.5118 -19.5460 -19.5360 -19.3862 -19.3727 -19.3292 -19.3265 -17.8069 -17.8056 -7.5264 -7.5261 -4.9799 -4.9769 -4.4904 -4.4857 -4.0462 -4.0436 -0.3817 -0.3795 0.7983 0.7994 2.2205 2.2210 4.9415 4.9458 11.1433 11.1466 11.6494 11.6527 12.7590 12.7600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5236 -22.5235 -19.5347 -19.5271 -19.3735 -19.3639 -19.3288 -19.3255 -17.8232 -17.8222 -7.5967 -7.5964 -4.8461 -4.8420 -4.5208 -4.5151 -4.0283 -4.0255 -0.2644 -0.2627 0.8862 0.8878 2.1621 2.1633 5.0334 5.0367 10.3242 10.3263 11.5133 11.5159 13.3623 13.3652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4708 -47.4708 -22.5372 -22.5372 -19.5299 -19.5253 -19.3662 -19.3619 -19.3273 -19.3250 -17.8260 -17.8254 -7.6929 -7.6926 -4.6695 -4.6656 -4.4675 -4.4635 -4.0748 -4.0721 -0.0846 -0.0834 0.9862 0.9877 2.0713 2.0728 5.1936 5.1952 9.5069 9.5086 11.4038 11.4051 13.1363 13.1416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5465 -22.5465 -19.5331 -19.5314 -19.3686 -19.3672 -19.3250 -19.3245 -17.8147 -17.8145 -7.7694 -7.7692 -4.5421 -4.5412 -4.3435 -4.3393 -4.1632 -4.1583 0.0738 0.0744 1.0530 1.0537 1.9841 1.9850 5.3569 5.3573 8.9238 8.9249 11.3725 11.3728 12.6637 12.6654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4714 -47.4714 -22.5501 -22.5500 -19.5347 -19.5322 -19.3697 -19.3674 -19.3241 -19.3236 -17.8138 -17.8135 -7.7805 -7.7804 -4.5586 -4.5575 -4.2209 -4.2204 -4.2071 -4.2064 0.1356 0.1356 1.0307 1.0314 1.9596 1.9603 5.4326 5.4326 8.7596 8.7600 11.2901 11.2902 12.5604 12.5623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4712 -47.4712 -22.5471 -22.5470 -19.5303 -19.5248 -19.3654 -19.3609 -19.3256 -19.3237 -17.8293 -17.8286 -7.7177 -7.7174 -4.6821 -4.6803 -4.3055 -4.3043 -4.0813 -4.0788 0.0664 0.0673 0.9271 0.9288 2.0168 2.0182 5.3716 5.3726 9.0763 9.0777 11.1547 11.1553 12.9268 12.9314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5187 -22.5186 -19.5371 -19.5296 -19.3756 -19.3665 -19.3308 -19.3271 -17.8260 -17.8250 -7.6049 -7.6046 -4.8358 -4.8321 -4.5238 -4.5183 -4.0295 -4.0274 -0.2616 -0.2593 0.8900 0.8930 2.1789 2.1817 5.0581 5.0613 10.6466 10.6484 11.2356 11.2376 13.1007 13.1041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5100 -22.5099 -19.5472 -19.5377 -19.3870 -19.3742 -19.3305 -19.3279 -17.8064 -17.8051 -7.5218 -7.5215 -4.9780 -4.9752 -4.4906 -4.4862 -4.0435 -4.0413 -0.3922 -0.3900 0.7893 0.7909 2.2223 2.2234 4.9475 4.9516 11.1955 11.1993 11.6624 11.6645 12.6595 12.6606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5095 -22.5094 -19.5495 -19.5395 -19.3891 -19.3758 -19.3306 -19.3280 -17.8031 -17.8018 -7.5012 -7.5009 -5.0027 -4.9999 -4.4749 -4.4706 -4.0450 -4.0432 -0.3984 -0.3960 0.7459 0.7472 2.2277 2.2286 4.9520 4.9563 11.1246 11.1283 11.9602 11.9643 12.4738 12.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5183 -22.5182 -19.5402 -19.5310 -19.3791 -19.3681 -19.3311 -19.3271 -17.8232 -17.8219 -7.5515 -7.5512 -4.9058 -4.9024 -4.4998 -4.4943 -4.0083 -4.0063 -0.2812 -0.2784 0.7768 0.7798 2.1949 2.1976 5.0686 5.0723 10.7249 10.7275 11.2819 11.2840 13.0941 13.0958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4708 -47.4708 -22.5296 -22.5295 -19.5327 -19.5249 -19.3686 -19.3621 -19.3302 -19.3261 -17.8407 -17.8397 -7.6569 -7.6566 -4.7503 -4.7469 -4.4580 -4.4531 -4.0216 -4.0202 -0.0818 -0.0792 0.8744 0.8782 2.1333 2.1373 5.2538 5.2563 10.0347 10.0362 10.8900 10.8914 13.1337 13.1401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4712 -47.4712 -22.5364 -22.5363 -19.5360 -19.5293 -19.3714 -19.3657 -19.3275 -19.3257 -17.8354 -17.8347 -7.7710 -7.7707 -4.6067 -4.6053 -4.3378 -4.3361 -4.1087 -4.1081 0.1064 0.1077 1.0110 1.0143 2.0588 2.0627 5.4311 5.4320 9.3671 9.3680 10.8387 10.8395 12.5243 12.5280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5375 -22.5374 -19.5406 -19.5381 -19.3752 -19.3728 -19.3261 -19.3257 -17.8230 -17.8227 -7.8344 -7.8344 -4.4974 -4.4972 -4.2589 -4.2589 -4.2179 -4.2178 0.1837 0.1837 1.1244 1.1257 2.0084 2.0100 5.5066 5.5066 9.0612 9.0614 10.9923 10.9924 12.0374 12.0384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4712 -47.4712 -22.5348 -22.5348 -19.5383 -19.5353 -19.3737 -19.3710 -19.3274 -19.3262 -17.8254 -17.8250 -7.8130 -7.8128 -4.5075 -4.5065 -4.3579 -4.3563 -4.1718 -4.1701 0.1176 0.1186 1.1214 1.1232 2.0318 2.0338 5.4273 5.4277 9.2505 9.2513 11.0471 11.0476 12.2060 12.2078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4707 -47.4707 -22.5285 -22.5284 -19.5336 -19.5279 -19.3698 -19.3651 -19.3297 -19.3267 -17.8340 -17.8333 -7.7198 -7.7194 -4.6443 -4.6399 -4.4825 -4.4771 -4.0779 -4.0767 -0.0586 -0.0567 1.0167 1.0199 2.1072 2.1107 5.2443 5.2461 9.8547 9.8560 11.0661 11.0672 12.8408 12.8461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5096 -22.5095 -19.5411 -19.5347 -19.3797 -19.3710 -19.3330 -19.3303 -17.8151 -17.8143 -7.5703 -7.5700 -4.9140 -4.9115 -4.5155 -4.5122 -4.0424 -4.0394 -0.3834 -0.3813 0.9002 0.9027 2.1927 2.1946 4.9252 4.9282 11.0625 11.0650 11.5931 11.5944 12.7424 12.7445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5102 -22.5101 -19.5468 -19.5386 -19.3855 -19.3751 -19.3328 -19.3304 -17.8039 -17.8029 -7.5031 -7.5029 -4.9778 -4.9750 -4.4949 -4.4912 -4.0295 -4.0269 -0.4197 -0.4180 0.7674 0.7681 2.2047 2.2058 4.9337 4.9370 10.8042 10.8071 12.2429 12.2465 12.6234 12.6238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5175 -22.5174 -19.5420 -19.5328 -19.3798 -19.3699 -19.3340 -19.3294 -17.8199 -17.8187 -7.5091 -7.5089 -4.9398 -4.9367 -4.4863 -4.4814 -3.9912 -3.9882 -0.3160 -0.3130 0.7006 0.7042 2.1913 2.1953 5.0673 5.0704 10.4559 10.4590 11.8103 11.8127 12.9662 12.9668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4708 -47.4708 -22.5270 -22.5269 -19.5336 -19.5238 -19.3682 -19.3608 -19.3339 -19.3281 -17.8486 -17.8474 -7.5923 -7.5920 -4.8302 -4.8274 -4.4372 -4.4327 -3.9800 -3.9771 -0.1105 -0.1064 0.7296 0.7354 2.1633 2.1697 5.2740 5.2763 10.1829 10.1854 10.9353 10.9366 13.0754 13.0796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4711 -47.4711 -22.5314 -22.5312 -19.5349 -19.5236 -19.3695 -19.3601 -19.3308 -19.3276 -17.8578 -17.8567 -7.7177 -7.7174 -4.6934 -4.6916 -4.3375 -4.3349 -4.0428 -4.0405 0.1088 0.1115 0.8526 0.8584 2.1260 2.1335 5.4733 5.4744 9.9180 9.9190 10.3419 10.3441 12.7297 12.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5287 -22.5286 -19.5430 -19.5337 -19.3781 -19.3692 -19.3292 -19.3282 -17.8438 -17.8429 -7.8219 -7.8216 -4.5553 -4.5543 -4.2845 -4.2844 -4.1447 -4.1432 0.2123 0.2123 1.0486 1.0535 2.0805 2.0870 5.5661 5.5662 9.5643 9.5649 10.4542 10.4559 12.1383 12.1405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4711 -47.4711 -22.5232 -22.5231 -19.5437 -19.5408 -19.3787 -19.3760 -19.3311 -19.3291 -17.8324 -17.8322 -7.8514 -7.8511 -4.4559 -4.4546 -4.3800 -4.3785 -4.1911 -4.1906 0.1590 0.1603 1.1993 1.2015 2.0561 2.0585 5.4861 5.4865 9.6209 9.6213 10.8447 10.8456 11.7951 11.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4707 -47.4707 -22.5183 -22.5181 -19.5378 -19.5346 -19.3740 -19.3714 -19.3337 -19.3300 -17.8348 -17.8345 -7.7941 -7.7937 -4.5666 -4.5648 -4.4579 -4.4558 -4.1480 -4.1465 -0.0054 -0.0035 1.1825 1.1852 2.0931 2.0957 5.2756 5.2765 10.1075 10.1080 11.0348 11.0364 12.2321 12.2349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5136 -22.5135 -19.5352 -19.5305 -19.3721 -19.3671 -19.3344 -19.3299 -17.8326 -17.8320 -7.6826 -7.6821 -4.7636 -4.7613 -4.5064 -4.5033 -4.0756 -4.0730 -0.2183 -0.2159 1.0541 1.0578 2.1526 2.1562 5.0542 5.0563 10.8258 10.8268 11.1016 11.1033 12.8079 12.8126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4701 -47.4701 -22.5136 -22.5134 -19.5401 -19.5337 -19.3766 -19.3705 -19.3350 -19.3326 -17.8090 -17.8084 -7.5305 -7.5303 -4.9315 -4.9281 -4.5133 -4.5111 -4.0236 -4.0194 -0.4129 -0.4118 0.8442 0.8450 2.1509 2.1519 4.8764 4.8785 10.5180 10.5202 12.3607 12.3630 12.8347 12.8360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4704 -47.4704 -22.5215 -22.5214 -19.5396 -19.5313 -19.3754 -19.3683 -19.3363 -19.3314 -17.8148 -17.8140 -7.4897 -7.4896 -4.9395 -4.9363 -4.4846 -4.4814 -3.9798 -3.9757 -0.3417 -0.3396 0.6897 0.6928 2.1448 2.1494 5.0214 5.0233 10.0909 10.0939 12.4944 12.4992 12.9669 12.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4708 -47.4708 -22.5306 -22.5304 -19.5324 -19.5223 -19.3649 -19.3585 -19.3370 -19.3301 -17.8460 -17.8450 -7.5254 -7.5252 -4.9012 -4.8982 -4.4096 -4.4063 -3.9457 -3.9411 -0.1548 -0.1500 0.6178 0.6244 2.1389 2.1466 5.2461 5.2477 9.7852 9.7884 11.7575 11.7596 12.9345 12.9374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4712 -47.4712 -22.5339 -22.5336 -19.5307 -19.5174 -19.3629 -19.3526 -19.3334 -19.3292 -17.8712 -17.8702 -7.6300 -7.6297 -4.7983 -4.7954 -4.3172 -4.3150 -3.9798 -3.9753 0.0768 0.0814 0.6596 0.6671 2.1414 2.1510 5.4640 5.4649 9.6772 9.6796 10.9189 10.9202 12.5935 12.5969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5280 -22.5278 -19.5388 -19.5242 -19.3742 -19.3600 -19.3315 -19.3301 -17.8664 -17.8653 -7.7508 -7.7504 -4.6506 -4.6480 -4.2853 -4.2852 -4.0708 -4.0670 0.2094 0.2094 0.8400 0.8466 2.1401 2.1500 5.5808 5.5808 9.8206 9.8212 10.3771 10.3791 12.3072 12.3091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4711 -47.4711 -22.5177 -22.5175 -19.5458 -19.5363 -19.3813 -19.3721 -19.3344 -19.3315 -17.8473 -17.8464 -7.8236 -7.8232 -4.5133 -4.5107 -4.3787 -4.3757 -4.1469 -4.1436 0.1670 0.1691 1.0904 1.0965 2.1139 2.1217 5.5204 5.5211 10.1459 10.1471 10.4121 10.4148 12.0518 12.0526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4706 -47.4706 -22.5104 -22.5102 -19.5415 -19.5381 -19.3774 -19.3745 -19.3380 -19.3330 -17.8389 -17.8387 -7.8143 -7.8137 -4.5731 -4.5710 -4.4287 -4.4278 -4.1619 -4.1590 0.0240 0.0263 1.2252 1.2281 2.0921 2.0946 5.3010 5.3021 10.5250 10.5255 10.9455 10.9477 11.9732 11.9757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4702 -47.4702 -22.5083 -22.5080 -19.5354 -19.5311 -19.3701 -19.3679 -19.3390 -19.3332 -17.8379 -17.8377 -7.7335 -7.7329 -4.7592 -4.7564 -4.4463 -4.4456 -4.1129 -4.1090 -0.1656 -0.1631 1.1716 1.1745 2.1137 2.1159 5.0434 5.0448 11.0543 11.0556 11.1588 11.1599 12.4818 12.4851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5095 -22.5093 -19.5353 -19.5304 -19.3706 -19.3664 -19.3365 -19.3324 -17.8256 -17.8253 -7.6235 -7.6231 -4.8802 -4.8769 -4.4954 -4.4940 -4.0582 -4.0537 -0.3402 -0.3380 1.0208 1.0237 2.1417 2.1437 4.8791 4.8811 10.9152 10.9168 11.7567 11.7578 12.6274 12.6301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4704 -47.4704 -22.5285 -22.5284 -19.5347 -19.5274 -19.3679 -19.3638 -19.3373 -19.3322 -17.8104 -17.8100 -7.5038 -7.5037 -4.9022 -4.8981 -4.4892 -4.4881 -3.9912 -3.9857 -0.3325 -0.3319 0.7467 0.7487 2.0707 2.0751 4.9398 4.9412 9.8084 9.8113 12.8015 12.8071 13.2785 13.2815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4709 -47.4709 -22.5387 -22.5385 -19.5298 -19.5210 -19.3599 -19.3560 -19.3385 -19.3309 -17.8343 -17.8335 -7.4881 -7.4880 -4.9377 -4.9339 -4.3818 -4.3804 -3.9366 -3.9311 -0.1796 -0.1759 0.5848 0.5905 2.0670 2.0748 5.1761 5.1769 9.4467 9.4501 12.6106 12.6165 12.9753 12.9763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5426 -22.5424 -19.5254 -19.5139 -19.3536 -19.3467 -19.3350 -19.3299 -17.8695 -17.8688 -7.5424 -7.5422 -4.9072 -4.9035 -4.2810 -4.2797 -3.9247 -3.9190 0.0298 0.0354 0.5208 0.5287 2.0904 2.1006 5.4073 5.4076 9.3158 9.3189 11.8103 11.8125 12.5014 12.5047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5356 -22.5354 -19.5307 -19.5152 -19.3634 -19.3489 -19.3319 -19.3302 -17.8804 -17.8794 -7.6465 -7.6460 -4.7833 -4.7797 -4.2604 -4.2603 -3.9883 -3.9830 0.1766 0.1766 0.6126 0.6189 2.1353 2.1465 5.5431 5.5431 9.4623 9.4646 11.1416 11.1432 12.1436 12.1462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4711 -47.4711 -22.5210 -22.5208 -19.5412 -19.5270 -19.3765 -19.3630 -19.3357 -19.3321 -17.8627 -17.8616 -7.7414 -7.7409 -4.6243 -4.6211 -4.3580 -4.3554 -4.0781 -4.0732 0.1343 0.1380 0.8682 0.8761 2.1601 2.1705 5.5146 5.5150 9.9257 9.9273 10.8792 10.8807 11.9671 11.9688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4707 -47.4707 -22.5085 -22.5083 -19.5434 -19.5362 -19.3788 -19.3726 -19.3403 -19.3342 -17.8444 -17.8438 -7.7764 -7.7758 -4.5829 -4.5816 -4.4620 -4.4587 -4.1290 -4.1246 0.0019 0.0051 1.1062 1.1125 2.1343 2.1414 5.3153 5.3163 10.6232 10.6247 11.0502 11.0515 11.9780 11.9795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4702 -47.4702 -22.5051 -22.5048 -19.5370 -19.5321 -19.3710 -19.3687 -19.3419 -19.3351 -17.8394 -17.8393 -7.7399 -7.7393 -4.7623 -4.7589 -4.4341 -4.4333 -4.1158 -4.1112 -0.1508 -0.1481 1.1842 1.1872 2.1026 2.1046 5.0416 5.0432 11.0705 11.0737 11.5020 11.5035 12.1223 12.1240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5096 -22.5093 -19.5325 -19.5266 -19.3639 -19.3626 -19.3392 -19.3336 -17.8329 -17.8329 -7.6581 -7.6576 -4.8750 -4.8708 -4.4670 -4.4665 -4.0707 -4.0651 -0.2927 -0.2903 1.1005 1.1032 2.0957 2.0967 4.8372 4.8390 10.8518 10.8535 11.9977 11.9984 12.3950 12.3985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4701 -47.4701 -22.5180 -22.5178 -19.5335 -19.5273 -19.3663 -19.3633 -19.3364 -19.3331 -17.8162 -17.8160 -7.5694 -7.5691 -4.8925 -4.8878 -4.5136 -4.5130 -4.0333 -4.0273 -0.3724 -0.3708 0.9388 0.9405 2.0866 2.0874 4.8014 4.8031 10.3269 10.3284 12.4639 12.4665 12.8709 12.8749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4710 -47.4710 -22.5474 -22.5473 -19.5271 -19.5204 -19.3567 -19.3542 -19.3375 -19.3302 -17.8189 -17.8183 -7.5023 -7.5023 -4.9032 -4.8989 -4.3736 -4.3725 -3.9699 -3.9634 -0.1743 -0.1727 0.6510 0.6547 1.9838 1.9905 5.0949 5.0961 9.1857 9.1889 12.8457 12.8538 13.4801 13.4841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5535 -22.5533 -19.5212 -19.5137 -19.3467 -19.3446 -19.3361 -19.3291 -17.8534 -17.8529 -7.4982 -7.4981 -4.9664 -4.9624 -4.2427 -4.2424 -3.9134 -3.9074 -0.0016 0.0024 0.4949 0.5011 2.0029 2.0122 5.3297 5.3302 9.0226 9.0259 12.2822 12.2861 12.9311 12.9331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4714 -47.4714 -22.5479 -22.5477 -19.5222 -19.5107 -19.3507 -19.3412 -19.3312 -19.3289 -17.8791 -17.8786 -7.5506 -7.5503 -4.9188 -4.9150 -4.2206 -4.2205 -3.9175 -3.9117 0.1276 0.1276 0.4722 0.4776 2.0701 2.0807 5.4731 5.4731 9.1660 9.1690 11.6073 11.6093 12.5051 12.5082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4712 -47.4712 -22.5315 -22.5313 -19.5324 -19.5181 -19.3649 -19.3530 -19.3348 -19.3307 -17.8718 -17.8707 -7.6333 -7.6329 -4.7796 -4.7763 -4.3213 -4.3193 -3.9886 -3.9833 0.0785 0.0836 0.6554 0.6636 2.1478 2.1584 5.4705 5.4708 9.6214 9.6239 11.2642 11.2658 12.2374 12.2405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4707 -47.4707 -22.5137 -22.5135 -19.5411 -19.5311 -19.3760 -19.3678 -19.3396 -19.3331 -17.8485 -17.8476 -7.6940 -7.6935 -4.6564 -4.6545 -4.4787 -4.4744 -4.0637 -4.0590 -0.0610 -0.0566 0.9098 0.9173 2.1738 2.1824 5.3116 5.3125 10.3228 10.3247 11.2880 11.2895 12.1618 12.1647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4702 -47.4702 -22.5056 -22.5053 -19.5384 -19.5338 -19.3733 -19.3704 -19.3413 -19.3345 -17.8364 -17.8361 -7.7009 -7.7003 -4.7627 -4.7600 -4.4710 -4.4691 -4.0916 -4.0871 -0.1947 -0.1917 1.0838 1.0886 2.1391 2.1438 5.0585 5.0600 10.9567 10.9588 11.5634 11.5649 12.2219 12.2245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5099 -22.5096 -19.5321 -19.5262 -19.3633 -19.3623 -19.3389 -19.3333 -17.8334 -17.8334 -7.6609 -7.6604 -4.8746 -4.8703 -4.4655 -4.4650 -4.0722 -4.0666 -0.2897 -0.2874 1.1075 1.1100 2.0943 2.0951 4.8358 4.8376 10.8499 10.8515 11.9514 11.9520 12.4290 12.4324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4701 -47.4701 -22.5215 -22.5213 -19.5291 -19.5228 -19.3594 -19.3577 -19.3360 -19.3315 -17.8220 -17.8220 -7.6019 -7.6017 -4.8684 -4.8630 -4.5102 -4.5098 -4.0471 -4.0401 -0.3357 -0.3339 1.0142 1.0163 2.0523 2.0527 4.7590 4.7608 10.2335 10.2342 12.3617 12.3643 12.9315 12.9357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4705 -47.4705 -22.5352 -22.5350 -19.5296 -19.5232 -19.3607 -19.3583 -19.3363 -19.3312 -17.8087 -17.8085 -7.5448 -7.5447 -4.8280 -4.8227 -4.5139 -4.5131 -4.0214 -4.0141 -0.3008 -0.3001 0.8501 0.8516 2.0083 2.0115 4.8662 4.8678 9.6180 9.6203 12.7312 12.7352 13.5611 13.5643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4714 -47.4714 -22.5614 -22.5613 -19.5203 -19.5164 -19.3498 -19.3472 -19.3329 -19.3271 -17.8306 -17.8300 -7.5271 -7.5270 -4.9219 -4.9179 -4.2267 -4.2248 -3.9670 -3.9610 -0.0121 -0.0105 0.6016 0.6054 1.9256 1.9327 5.2681 5.2691 8.7942 8.7972 12.2907 12.2949 13.4428 13.4453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4715 -47.4715 -22.5591 -22.5590 -19.5165 -19.5114 -19.3436 -19.3402 -19.3294 -19.3280 -17.8630 -17.8628 -7.5148 -7.5147 -4.9801 -4.9765 -4.1842 -4.1841 -3.9060 -3.9006 0.0849 0.0849 0.4798 0.4840 1.9871 1.9958 5.4048 5.4048 8.9208 8.9239 11.7019 11.7040 13.1614 13.1634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4712 -47.4712 -22.5442 -22.5440 -19.5236 -19.5134 -19.3519 -19.3466 -19.3334 -19.3279 -17.8702 -17.8694 -7.5457 -7.5454 -4.9204 -4.9173 -4.2799 -4.2782 -3.9200 -3.9152 0.0351 0.0399 0.5360 0.5430 2.0913 2.1003 5.4087 5.4097 9.3815 9.3845 11.3296 11.3311 12.9159 12.9192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4708 -47.4708 -22.5234 -22.5232 -19.5359 -19.5253 -19.3698 -19.3622 -19.3368 -19.3305 -17.8495 -17.8484 -7.5970 -7.5967 -4.8028 -4.8000 -4.4448 -4.4406 -3.9884 -3.9843 -0.1177 -0.1129 0.7300 0.7370 2.1714 2.1793 5.2845 5.2862 10.0962 10.0988 11.2544 11.2557 12.7663 12.7700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5095 -22.5094 -19.5401 -19.5344 -19.3765 -19.3710 -19.3379 -19.3322 -17.8303 -17.8296 -7.6299 -7.6295 -4.7925 -4.7904 -4.5183 -4.5147 -4.0464 -4.0429 -0.2601 -0.2568 0.9286 0.9338 2.1817 2.1870 5.0772 5.0792 10.8364 10.8384 11.3877 11.3887 12.6369 12.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5102 -22.5100 -19.5343 -19.5294 -19.3695 -19.3653 -19.3360 -19.3319 -17.8269 -17.8266 -7.6309 -7.6305 -4.8778 -4.8746 -4.4930 -4.4916 -4.0616 -4.0572 -0.3332 -0.3310 1.0379 1.0407 2.1384 2.1402 4.8755 4.8774 10.9140 10.9156 11.6894 11.6905 12.6656 12.6684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4701 -47.4701 -22.5224 -22.5222 -19.5278 -19.5224 -19.3592 -19.3575 -19.3335 -19.3294 -17.8237 -17.8236 -7.6140 -7.6138 -4.8642 -4.8593 -4.5084 -4.5078 -4.0579 -4.0516 -0.3357 -0.3340 1.0384 1.0402 2.0731 2.0735 4.7790 4.7807 10.2583 10.2590 12.0925 12.0946 13.0662 13.0695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4705 -47.4705 -22.5384 -22.5382 -19.5259 -19.5210 -19.3569 -19.3555 -19.3334 -19.3287 -17.8105 -17.8103 -7.5921 -7.5920 -4.7484 -4.7420 -4.5478 -4.5470 -4.0561 -4.0483 -0.2761 -0.2750 0.9539 0.9554 1.9966 1.9981 4.8460 4.8476 9.5446 9.5464 12.4336 12.4360 13.6841 13.6871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4710 -47.4710 -22.5528 -22.5527 -19.5254 -19.5207 -19.3571 -19.3542 -19.3338 -19.3281 -17.8069 -17.8065 -7.5621 -7.5620 -4.7882 -4.7839 -4.4115 -4.4081 -4.0300 -4.0221 -0.1566 -0.1563 0.7937 0.7957 1.9346 1.9389 5.0457 5.0472 9.0184 9.0210 12.5998 12.6043 13.8998 13.9057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4714 -47.4714 -22.5556 -22.5555 -19.5128 -19.5124 -19.3429 -19.3425 -19.3239 -19.3236 -17.8761 -17.8758 -7.5602 -7.5602 -4.9675 -4.9663 -4.2102 -4.2102 -3.9003 -3.8987 0.1088 0.1088 0.5623 0.5632 2.0538 2.0560 5.4649 5.4650 9.3387 9.3405 10.5565 10.5570 13.4927 13.4936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4712 -47.4712 -22.5479 -22.5478 -19.5190 -19.5129 -19.3499 -19.3456 -19.3282 -19.3226 -17.8716 -17.8708 -7.5611 -7.5610 -4.9460 -4.9448 -4.2792 -4.2769 -3.9114 -3.9102 0.0485 0.0514 0.5911 0.5943 2.0968 2.0995 5.4153 5.4171 9.7037 9.7051 10.4426 10.4436 13.5140 13.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4708 -47.4708 -22.5333 -22.5332 -19.5304 -19.5219 -19.3663 -19.3585 -19.3297 -19.3249 -17.8441 -17.8429 -7.5937 -7.5934 -4.8528 -4.8500 -4.4272 -4.4226 -3.9777 -3.9763 -0.1019 -0.0990 0.7522 0.7555 2.1388 2.1415 5.2473 5.2502 10.0515 10.0533 10.8805 10.8822 13.4268 13.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5215 -22.5214 -19.5343 -19.5277 -19.3728 -19.3644 -19.3294 -19.3262 -17.8260 -17.8251 -7.6261 -7.6258 -4.8098 -4.8059 -4.5294 -4.5237 -4.0419 -4.0396 -0.2530 -0.2511 0.9437 0.9459 2.1629 2.1650 5.0408 5.0438 10.4265 10.4282 11.3594 11.3615 13.2166 13.2205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5185 -22.5184 -19.5291 -19.5249 -19.3665 -19.3607 -19.3273 -19.3256 -17.8275 -17.8269 -7.6433 -7.6431 -4.8661 -4.8642 -4.5094 -4.5059 -4.0759 -4.0734 -0.3378 -0.3369 1.0758 1.0769 2.1662 2.1670 4.8888 4.8908 10.8644 10.8655 11.1674 11.1690 13.1536 13.1563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4701 -47.4701 -22.5228 -22.5227 -19.5243 -19.5228 -19.3594 -19.3586 -19.3258 -19.3246 -17.8291 -17.8290 -7.6527 -7.6527 -4.8556 -4.8538 -4.4954 -4.4948 -4.0906 -4.0884 -0.3354 -0.3352 1.1124 1.1127 2.1451 2.1455 4.8574 4.8579 10.4979 10.4990 11.3843 11.3856 13.2301 13.2315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4704 -47.4704 -22.5311 -22.5310 -19.5265 -19.5234 -19.3628 -19.3591 -19.3271 -19.3252 -17.8219 -17.8215 -7.6559 -7.6557 -4.7487 -4.7448 -4.5244 -4.5209 -4.0852 -4.0815 -0.2516 -0.2512 1.0462 1.0465 2.1016 2.1026 4.9643 4.9657 9.8738 9.8755 11.7095 11.7109 13.6261 13.6285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4709 -47.4709 -22.5419 -22.5419 -19.5279 -19.5226 -19.3637 -19.3585 -19.3279 -19.3245 -17.8249 -17.8241 -7.6383 -7.6381 -4.7546 -4.7511 -4.4369 -4.4339 -4.0376 -4.0340 -0.1089 -0.1078 0.8853 0.8861 2.0560 2.0572 5.1676 5.1696 9.4073 9.4095 11.6090 11.6109 13.4504 13.4566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5522 -22.5522 -19.5212 -19.5161 -19.3540 -19.3498 -19.3270 -19.3229 -17.8506 -17.8497 -7.5970 -7.5968 -4.8855 -4.8834 -4.2692 -4.2677 -3.9613 -3.9588 0.0379 0.0396 0.6876 0.6891 2.0360 2.0376 5.3675 5.3690 9.2116 9.2138 11.0594 11.0604 13.4380 13.4423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4712 -47.4712 -22.5480 -22.5480 -19.5194 -19.5133 -19.3508 -19.3464 -19.3278 -19.3225 -17.8697 -17.8689 -7.5696 -7.5694 -4.9361 -4.9349 -4.2800 -4.2777 -3.9178 -3.9169 0.0497 0.0524 0.6091 0.6119 2.0938 2.0957 5.4136 5.4154 9.6807 9.6819 10.4483 10.4495 13.5171 13.5205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4708 -47.4708 -22.5361 -22.5360 -19.5284 -19.5196 -19.3643 -19.3553 -19.3298 -19.3241 -17.8468 -17.8456 -7.5363 -7.5361 -4.9405 -4.9378 -4.3990 -4.3945 -3.9438 -3.9420 -0.1146 -0.1114 0.6470 0.6498 2.1392 2.1405 5.2409 5.2441 10.0361 10.0383 10.9422 10.9441 13.6619 13.6661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5229 -22.5229 -19.5376 -19.5283 -19.3767 -19.3653 -19.3294 -19.3256 -17.8208 -17.8196 -7.5485 -7.5483 -4.9135 -4.9097 -4.4958 -4.4904 -4.0083 -4.0056 -0.2779 -0.2757 0.7832 0.7847 2.1746 2.1754 5.0427 5.0464 10.3866 10.3891 11.6048 11.6079 13.3156 13.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5169 -22.5169 -19.5360 -19.5286 -19.3753 -19.3651 -19.3282 -19.3258 -17.8173 -17.8164 -7.5875 -7.5873 -4.9055 -4.9024 -4.5255 -4.5205 -4.0504 -4.0470 -0.3642 -0.3630 0.9460 0.9468 2.1864 2.1869 4.9053 4.9087 10.8033 10.8053 11.5008 11.5033 13.2059 13.2109 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 0.1759 0.9363 ( 3321 PWs) bands (ev): -47.4700 -47.4700 -22.5192 -22.5192 -19.5288 -19.5246 -19.3663 -19.3604 -19.3268 -19.3252 -17.8270 -17.8265 -7.6415 -7.6413 -4.8657 -4.8638 -4.5116 -4.5079 -4.0759 -4.0734 -0.3400 -0.3392 1.0734 1.0743 2.1668 2.1676 4.8874 4.8894 10.7927 10.7940 11.2156 11.2171 13.1935 13.1963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5260 -22.5260 -19.5263 -19.5255 -19.3627 -19.3621 -19.3268 -19.3261 -17.8277 -17.8277 -7.6989 -7.6986 -4.7384 -4.7372 -4.4918 -4.4912 -4.1119 -4.1106 -0.2252 -0.2244 1.1264 1.1270 2.1193 2.1203 4.9998 5.0000 10.0808 10.0821 11.4386 11.4389 13.3321 13.3350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4708 -47.4708 -22.5349 -22.5349 -19.5307 -19.5277 -19.3672 -19.3645 -19.3273 -19.3258 -17.8242 -17.8238 -7.7314 -7.7311 -4.5948 -4.5904 -4.4881 -4.4837 -4.1143 -4.1119 -0.0682 -0.0671 1.0688 1.0703 2.0664 2.0680 5.1996 5.2006 9.5086 9.5100 11.3818 11.3827 12.9138 12.9176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4712 -47.4712 -22.5446 -22.5446 -19.5302 -19.5236 -19.3652 -19.3599 -19.3261 -19.3239 -17.8371 -17.8363 -7.7109 -7.7106 -4.7069 -4.7053 -4.3080 -4.3066 -4.0590 -4.0574 0.0737 0.0749 0.8985 0.9008 2.0423 2.0445 5.3936 5.3948 9.2201 9.2214 10.9646 10.9653 12.9304 12.9352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4714 -47.4714 -22.5509 -22.5508 -19.5223 -19.5152 -19.3550 -19.3496 -19.3250 -19.3226 -17.8625 -17.8617 -7.6425 -7.6423 -4.8507 -4.8500 -4.2240 -4.2240 -3.9722 -3.9717 0.1295 0.1295 0.7050 0.7069 2.0558 2.0581 5.4783 5.4784 9.3043 9.3055 10.5332 10.5344 13.2196 13.2243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4708 -47.4708 -22.5319 -22.5318 -19.5308 -19.5214 -19.3659 -19.3579 -19.3317 -19.3260 -17.8482 -17.8470 -7.5585 -7.5582 -4.8952 -4.8925 -4.4159 -4.4114 -3.9568 -3.9545 -0.1154 -0.1117 0.6769 0.6814 2.1524 2.1569 5.2576 5.2605 10.1325 10.1350 10.8951 10.8966 13.3624 13.3662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4704 -47.4704 -22.5203 -22.5202 -19.5408 -19.5308 -19.3794 -19.3680 -19.3316 -19.3273 -17.8193 -17.8180 -7.5090 -7.5088 -4.9568 -4.9535 -4.4772 -4.4720 -3.9943 -3.9916 -0.2989 -0.2962 0.7007 0.7032 2.1865 2.1891 5.0573 5.0609 10.4470 10.4499 11.7343 11.7373 13.0912 13.0921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5127 -22.5127 -19.5440 -19.5351 -19.3834 -19.3718 -19.3307 -19.3281 -17.8073 -17.8062 -7.5262 -7.5260 -4.9653 -4.9623 -4.5005 -4.4962 -4.0375 -4.0344 -0.3947 -0.3930 0.8109 0.8115 2.2017 2.2023 4.9246 4.9283 10.8234 10.8262 11.9673 11.9706 12.8434 12.8447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5132 -22.5131 -19.5371 -19.5306 -19.3760 -19.3669 -19.3305 -19.3279 -17.8193 -17.8184 -7.5963 -7.5960 -4.8979 -4.8952 -4.5209 -4.5168 -4.0512 -4.0481 -0.3621 -0.3604 0.9586 0.9606 2.1865 2.1879 4.9144 4.9174 11.1339 11.1361 11.2689 11.2706 12.9386 12.9414 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 = 0.4286 0.2882 1.0475 ( 3316 PWs) bands (ev): -47.4703 -47.4703 -22.5185 -22.5184 -19.5318 -19.5279 -19.3689 -19.3645 -19.3310 -19.3279 -17.8314 -17.8310 -7.6951 -7.6947 -4.7540 -4.7519 -4.5024 -4.4991 -4.0890 -4.0871 -0.2154 -0.2136 1.0951 1.0975 2.1405 2.1429 5.0368 5.0385 10.4879 10.4889 11.2408 11.2424 12.9853 12.9903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4707 -47.4707 -22.5250 -22.5248 -19.5344 -19.5328 -19.3709 -19.3698 -19.3304 -19.3281 -17.8295 -17.8294 -7.7830 -7.7826 -4.5570 -4.5562 -4.4673 -4.4664 -4.1509 -4.1507 -0.0260 -0.0246 1.1698 1.1711 2.0804 2.0815 5.2465 5.2470 9.8023 9.8032 11.1931 11.1944 12.4080 12.4102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4711 -47.4711 -22.5319 -22.5318 -19.5395 -19.5348 -19.3748 -19.3707 -19.3284 -19.3268 -17.8303 -17.8298 -7.8137 -7.8134 -4.5221 -4.5208 -4.3578 -4.3563 -4.1582 -4.1576 0.1266 0.1277 1.1119 1.1147 2.0493 2.0525 5.4460 5.4466 9.3826 9.3833 10.9092 10.9099 12.1848 12.1869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5382 -22.5381 -19.5358 -19.5263 -19.3709 -19.3623 -19.3271 -19.3254 -17.8471 -17.8462 -7.7652 -7.7649 -4.6534 -4.6532 -4.2590 -4.2590 -4.0895 -4.0889 0.1784 0.1784 0.9300 0.9341 2.0700 2.0754 5.5252 5.5252 9.3812 9.3819 10.5083 10.5098 12.5604 12.5644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4712 -47.4712 -22.5393 -22.5391 -19.5285 -19.5186 -19.3619 -19.3547 -19.3287 -19.3250 -17.8612 -17.8602 -7.6609 -7.6606 -4.7914 -4.7901 -4.3127 -4.3102 -3.9918 -3.9904 0.0808 0.0834 0.7564 0.7610 2.1109 2.1165 5.4437 5.4451 9.7651 9.7661 10.3946 10.3963 13.0632 13.0685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5147 -22.5146 -19.5425 -19.5340 -19.3799 -19.3710 -19.3352 -19.3303 -17.8222 -17.8211 -7.5308 -7.5306 -4.9048 -4.9020 -4.5008 -4.4959 -3.9985 -3.9954 -0.3144 -0.3111 0.7375 0.7419 2.1989 2.2035 5.0788 5.0816 10.5668 10.5696 11.6777 11.6793 12.8869 12.8886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5078 -22.5078 -19.5492 -19.5416 -19.3875 -19.3778 -19.3338 -19.3316 -17.8020 -17.8010 -7.4908 -7.4906 -4.9845 -4.9821 -4.4924 -4.4889 -4.0263 -4.0243 -0.4353 -0.4335 0.7415 0.7427 2.2150 2.2164 4.9486 4.9517 10.8706 10.8734 12.3408 12.3437 12.4578 12.4588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5074 -22.5073 -19.5453 -19.5389 -19.3838 -19.3751 -19.3341 -19.3315 -17.8095 -17.8087 -7.5370 -7.5367 -4.9388 -4.9365 -4.5094 -4.5061 -4.0343 -4.0318 -0.4101 -0.4079 0.8301 0.8325 2.2069 2.2089 4.9417 4.9446 11.0364 11.0389 11.8208 11.8222 12.6334 12.6353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5120 -22.5118 -19.5380 -19.5324 -19.3750 -19.3690 -19.3357 -19.3307 -17.8309 -17.8301 -7.6478 -7.6474 -4.7837 -4.7812 -4.5191 -4.5154 -4.0541 -4.0512 -0.2434 -0.2406 0.9713 0.9757 2.1721 2.1766 5.0678 5.0701 10.9332 10.9355 11.1135 11.1142 12.7680 12.7719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4707 -47.4707 -22.5166 -22.5165 -19.5391 -19.5337 -19.3749 -19.3707 -19.3350 -19.3307 -17.8385 -17.8380 -7.7765 -7.7760 -4.5783 -4.5751 -4.4772 -4.4731 -4.1244 -4.1223 -0.0116 -0.0092 1.1272 1.1316 2.1133 2.1181 5.2868 5.2881 10.2956 10.2960 10.8751 10.8765 12.3578 12.3616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4710 -47.4710 -22.5200 -22.5199 -19.5448 -19.5434 -19.3797 -19.3782 -19.3322 -19.3300 -17.8333 -17.8332 -7.8633 -7.8630 -4.4345 -4.4338 -4.3870 -4.3861 -4.2018 -4.2009 0.1707 0.1720 1.2306 1.2320 2.0568 2.0578 5.5004 5.5007 9.7255 9.7257 10.8364 10.8374 11.6499 11.6511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4712 -47.4712 -22.5234 -22.5233 -19.5473 -19.5411 -19.3817 -19.3756 -19.3302 -19.3297 -17.8373 -17.8368 -7.8642 -7.8640 -4.4775 -4.4764 -4.2982 -4.2981 -4.1956 -4.1942 0.2316 0.2316 1.1655 1.1695 2.0628 2.0678 5.5856 5.5856 9.5886 9.5889 10.5778 10.5790 11.7449 11.7458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4711 -47.4711 -22.5256 -22.5254 -19.5403 -19.5298 -19.3756 -19.3662 -19.3318 -19.3291 -17.8502 -17.8493 -7.7765 -7.7762 -4.5974 -4.5953 -4.3580 -4.3553 -4.0983 -4.0960 0.1360 0.1382 0.9812 0.9871 2.1178 2.1253 5.4914 5.4923 9.9427 9.9436 10.3939 10.3962 12.4201 12.4238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4707 -47.4707 -22.5226 -22.5225 -19.5361 -19.5265 -19.3710 -19.3638 -19.3349 -19.3294 -17.8475 -17.8465 -7.6434 -7.6430 -4.7500 -4.7469 -4.4610 -4.4562 -4.0155 -4.0125 -0.0882 -0.0842 0.8224 0.8285 2.1662 2.1731 5.2866 5.2887 10.3158 10.3179 10.8246 10.8258 12.8723 12.8771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5045 -22.5044 -19.5487 -19.5444 -19.3859 -19.3805 -19.3367 -19.3344 -17.8038 -17.8032 -7.4998 -7.4996 -4.9530 -4.9516 -4.5105 -4.5080 -4.0178 -4.0158 -0.4564 -0.4545 0.7637 0.7661 2.2142 2.2163 4.9569 4.9587 10.8921 10.8939 12.2009 12.2035 12.5575 12.5603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5047 -22.5046 -19.5493 -19.5449 -19.3865 -19.3810 -19.3366 -19.3344 -17.8024 -17.8018 -7.4910 -7.4909 -4.9610 -4.9596 -4.5086 -4.5062 -4.0153 -4.0135 -0.4622 -0.4605 0.7480 0.7501 2.2156 2.2176 4.9584 4.9602 10.8638 10.8657 12.2563 12.2586 12.5650 12.5680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5095 -22.5094 -19.5426 -19.5362 -19.3788 -19.3730 -19.3387 -19.3329 -17.8264 -17.8256 -7.5764 -7.5761 -4.8329 -4.8311 -4.5200 -4.5159 -4.0192 -4.0153 -0.3052 -0.3015 0.8210 0.8266 2.1983 2.2041 5.0879 5.0896 10.6392 10.6414 11.7663 11.7678 12.5991 12.6021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4707 -47.4707 -22.5139 -22.5137 -19.5409 -19.5318 -19.3760 -19.3687 -19.3385 -19.3325 -17.8466 -17.8458 -7.7169 -7.7164 -4.6342 -4.6316 -4.4831 -4.4785 -4.0776 -4.0735 -0.0446 -0.0408 0.9646 0.9715 2.1622 2.1701 5.3082 5.3094 10.4474 10.4490 10.9709 10.9720 12.3459 12.3492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4710 -47.4710 -22.5145 -22.5143 -19.5480 -19.5398 -19.3833 -19.3752 -19.3353 -19.3323 -17.8448 -17.8441 -7.8464 -7.8460 -4.4742 -4.4715 -4.3872 -4.3840 -4.1708 -4.1674 0.1813 0.1832 1.1542 1.1600 2.1028 2.1099 5.5313 5.5319 10.2142 10.2153 10.4653 10.4677 11.8407 11.8414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4712 -47.4712 -22.5133 -22.5133 -19.5516 -19.5504 -19.3852 -19.3839 -19.3329 -19.3329 -17.8374 -17.8373 -7.9035 -7.9034 -4.4073 -4.4068 -4.3233 -4.3233 -4.2301 -4.2295 0.2646 0.2646 1.2839 1.2849 2.0563 2.0574 5.6308 5.6308 9.9264 9.9265 10.6166 10.6170 11.2559 11.2560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4710 -47.4710 -22.5133 -22.5132 -19.5488 -19.5425 -19.3839 -19.3775 -19.3354 -19.3325 -17.8420 -17.8415 -7.8617 -7.8613 -4.4485 -4.4459 -4.3918 -4.3887 -4.1873 -4.1842 0.1885 0.1902 1.2042 1.2090 2.0882 2.0940 5.5339 5.5345 10.1831 10.1837 10.5471 10.5487 11.6832 11.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4707 -47.4707 -22.5126 -22.5124 -19.5415 -19.5332 -19.3768 -19.3700 -19.3386 -19.3328 -17.8453 -17.8445 -7.7408 -7.7403 -4.6082 -4.6058 -4.4827 -4.4783 -4.0965 -4.0925 -0.0276 -0.0240 1.0207 1.0273 2.1514 2.1590 5.3089 5.3101 10.5353 10.5369 10.8899 10.8909 12.3018 12.3049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5088 -22.5086 -19.5419 -19.5359 -19.3781 -19.3727 -19.3389 -19.3330 -17.8282 -17.8274 -7.5981 -7.5977 -4.8131 -4.8114 -4.5205 -4.5165 -4.0306 -4.0267 -0.2888 -0.2852 0.8625 0.8681 2.1935 2.1992 5.0857 5.0874 10.7050 10.7070 11.6772 11.6786 12.5623 12.5655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4701 -47.4701 -22.5062 -22.5062 -19.5479 -19.5440 -19.3840 -19.3810 -19.3373 -19.3355 -17.8010 -17.8007 -7.4812 -7.4811 -4.9613 -4.9597 -4.5121 -4.5109 -4.0053 -4.0032 -0.4738 -0.4733 0.7413 0.7422 2.1969 2.1987 4.9401 4.9406 10.6854 10.6873 12.4349 12.4362 12.6930 12.6947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5123 -22.5122 -19.5437 -19.5365 -19.3793 -19.3737 -19.3394 -19.3337 -17.8202 -17.8195 -7.5110 -7.5109 -4.8936 -4.8918 -4.5093 -4.5057 -3.9848 -3.9807 -0.3562 -0.3527 0.7092 0.7146 2.1927 2.1987 5.0800 5.0803 10.3542 10.3568 12.4045 12.4068 12.5359 12.5395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4707 -47.4707 -22.5181 -22.5179 -19.5389 -19.5278 -19.3730 -19.3644 -19.3395 -19.3326 -17.8501 -17.8492 -7.6263 -7.6259 -4.7424 -4.7400 -4.4604 -4.4565 -4.0148 -4.0097 -0.1084 -0.1032 0.7755 0.7835 2.1812 2.1902 5.3011 5.3015 10.0980 10.1004 11.6717 11.6736 12.1862 12.1900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4711 -47.4711 -22.5181 -22.5179 -19.5437 -19.5302 -19.3794 -19.3663 -19.3361 -19.3326 -17.8592 -17.8581 -7.7711 -7.7707 -4.5801 -4.5770 -4.3674 -4.3647 -4.1047 -4.0997 0.1500 0.1533 0.9373 0.9450 2.1551 2.1653 5.5248 5.5252 10.0111 10.0123 10.8232 10.8248 11.8634 11.8644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4712 -47.4712 -22.5131 -22.5129 -19.5523 -19.5427 -19.3872 -19.3773 -19.3340 -19.3338 -17.8476 -17.8468 -7.8743 -7.8740 -4.4555 -4.4524 -4.3237 -4.3236 -4.1928 -4.1891 0.2633 0.2633 1.1667 1.1729 2.1030 2.1112 5.6375 5.6375 10.1425 10.1438 10.4085 10.4115 11.5513 11.5547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4710 -47.4710 -22.5083 -22.5082 -19.5505 -19.5487 -19.3852 -19.3830 -19.3370 -19.3339 -17.8401 -17.8400 -7.8881 -7.8877 -4.4063 -4.4043 -4.3981 -4.3972 -4.2144 -4.2116 0.2090 0.2105 1.2928 1.2946 2.0684 2.0697 5.5518 5.5524 10.3982 10.3989 10.6567 10.6579 11.3293 11.3306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4706 -47.4706 -22.5065 -22.5062 -19.5439 -19.5387 -19.3795 -19.3749 -19.3406 -19.3347 -17.8424 -17.8420 -7.8085 -7.8079 -4.5772 -4.5748 -4.4312 -4.4291 -4.1560 -4.1519 0.0285 0.0313 1.1978 1.2026 2.1062 2.1112 5.3148 5.3159 10.7790 10.7809 11.0068 11.0083 11.8762 11.8763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4702 -47.4702 -22.5054 -22.5052 -19.5397 -19.5351 -19.3749 -19.3717 -19.3414 -19.3346 -17.8345 -17.8341 -7.6743 -7.6738 -4.7676 -4.7655 -4.4890 -4.4865 -4.0762 -4.0717 -0.2224 -0.2191 1.0206 1.0261 2.1583 2.1638 5.0688 5.0701 10.8710 10.8728 11.7553 11.7575 12.1602 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 = 0.4286-0.3857-0.4176 ( 3328 PWs) bands (ev): -47.4700 -47.4700 -22.5044 -22.5042 -19.5436 -19.5413 -19.3798 -19.3781 -19.3385 -19.3353 -17.8119 -17.8117 -7.5464 -7.5462 -4.9113 -4.9095 -4.5141 -4.5124 -4.0291 -4.0255 -0.4239 -0.4216 0.8569 0.8601 2.1876 2.1901 4.9301 4.9312 10.9008 10.9019 12.2048 12.2092 12.4503 12.4520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4704 -47.4704 -22.5191 -22.5190 -19.5411 -19.5330 -19.3765 -19.3703 -19.3378 -19.3327 -17.8153 -17.8145 -7.4841 -7.4840 -4.9360 -4.9331 -4.4894 -4.4864 -3.9744 -3.9703 -0.3565 -0.3541 0.6770 0.6808 2.1549 2.1601 5.0355 5.0368 10.1276 10.1306 12.5668 12.5710 12.8632 12.8640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4708 -47.4708 -22.5272 -22.5270 -19.5342 -19.5236 -19.3668 -19.3598 -19.3383 -19.3313 -17.8476 -17.8466 -7.5411 -7.5409 -4.8680 -4.8650 -4.4218 -4.4186 -3.9561 -3.9511 -0.1546 -0.1494 0.6376 0.6451 2.1525 2.1610 5.2614 5.2624 9.8299 9.8329 11.8710 11.8730 12.6637 12.6672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4712 -47.4712 -22.5291 -22.5288 -19.5344 -19.5200 -19.3679 -19.3554 -19.3346 -19.3307 -17.8699 -17.8688 -7.6628 -7.6624 -4.7413 -4.7381 -4.3312 -4.3290 -4.0103 -4.0053 0.0935 0.0981 0.7105 0.7185 2.1543 2.1647 5.4828 5.4834 9.7228 9.7250 11.0307 11.0322 12.2738 12.2767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4712 -47.4712 -22.5226 -22.5224 -19.5434 -19.5288 -19.3793 -19.3645 -19.3327 -19.3319 -17.8628 -17.8616 -7.7864 -7.7860 -4.5896 -4.5864 -4.2991 -4.2990 -4.1073 -4.1031 0.2283 0.2283 0.9157 0.9227 2.1441 2.1544 5.6022 5.6023 9.8737 9.8742 10.4851 10.4871 11.9981 11.9984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4710 -47.4710 -22.5131 -22.5129 -19.5488 -19.5404 -19.3841 -19.3758 -19.3359 -19.3328 -17.8456 -17.8449 -7.8493 -7.8489 -4.4680 -4.4653 -4.3891 -4.3859 -4.1743 -4.1706 0.1857 0.1877 1.1597 1.1656 2.1054 2.1128 5.5373 5.5379 10.2927 10.2942 10.4657 10.4686 11.7932 11.7951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4706 -47.4706 -22.5072 -22.5070 -19.5428 -19.5397 -19.3787 -19.3759 -19.3398 -19.3343 -17.8401 -17.8400 -7.8237 -7.8231 -4.5762 -4.5735 -4.4142 -4.4136 -4.1695 -4.1662 0.0375 0.0399 1.2498 1.2522 2.0869 2.0882 5.3090 5.3101 10.7385 10.7393 10.9551 10.9575 11.8432 11.8458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4702 -47.4702 -22.5061 -22.5058 -19.5370 -19.5323 -19.3714 -19.3689 -19.3409 -19.3344 -17.8382 -17.8380 -7.7271 -7.7265 -4.7610 -4.7579 -4.4490 -4.4479 -4.1077 -4.1034 -0.1675 -0.1648 1.1512 1.1549 2.1169 2.1201 5.0472 5.0487 11.0417 11.0444 11.3836 11.3846 12.2811 12.2836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5075 -22.5073 -19.5375 -19.5330 -19.3727 -19.3694 -19.3380 -19.3339 -17.8228 -17.8225 -7.6068 -7.6064 -4.8855 -4.8824 -4.4982 -4.4970 -4.0510 -4.0464 -0.3573 -0.3549 0.9831 0.9863 2.1472 2.1494 4.8861 4.8878 10.9056 10.9072 11.9790 11.9805 12.4967 12.4990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4701 -47.4701 -22.5114 -22.5113 -19.5424 -19.5366 -19.3785 -19.3737 -19.3363 -19.3342 -17.8062 -17.8058 -7.5128 -7.5127 -4.9410 -4.9380 -4.5120 -4.5105 -4.0158 -4.0120 -0.4334 -0.4326 0.8098 0.8104 2.1577 2.1590 4.8884 4.8900 10.5386 10.5408 12.5047 12.5063 12.7355 12.7359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4709 -47.4709 -22.5369 -22.5367 -19.5295 -19.5206 -19.3618 -19.3560 -19.3356 -19.3286 -17.8401 -17.8392 -7.5059 -7.5057 -4.9383 -4.9350 -4.3895 -4.3866 -3.9386 -3.9340 -0.1564 -0.1526 0.6030 0.6082 2.1008 2.1074 5.2074 5.2093 9.6147 9.6180 11.9010 11.9038 13.2048 13.2064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4712 -47.4712 -22.5421 -22.5419 -19.5245 -19.5138 -19.3538 -19.3477 -19.3326 -19.3274 -17.8720 -17.8711 -7.5657 -7.5655 -4.8990 -4.8962 -4.2891 -4.2872 -3.9297 -3.9254 0.0465 0.0511 0.5660 0.5727 2.1078 2.1165 5.4252 5.4263 9.4976 9.5004 11.0633 11.0645 12.9482 12.9517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5373 -22.5371 -19.5300 -19.5162 -19.3631 -19.3509 -19.3301 -19.3277 -17.8762 -17.8752 -7.6686 -7.6682 -4.7774 -4.7750 -4.2601 -4.2600 -3.9950 -3.9913 0.1748 0.1748 0.6789 0.6846 2.1287 2.1381 5.5437 5.5437 9.6467 9.6483 10.4735 10.4748 12.6583 12.6618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4711 -47.4711 -22.5252 -22.5250 -19.5395 -19.5277 -19.3748 -19.3641 -19.3327 -19.3296 -17.8557 -17.8547 -7.7561 -7.7557 -4.6244 -4.6221 -4.3549 -4.3522 -4.0804 -4.0773 0.1315 0.1342 0.9242 0.9307 2.1340 2.1425 5.4965 5.4974 10.0467 10.0477 10.3454 10.3480 12.4662 12.4699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4707 -47.4707 -22.5145 -22.5143 -19.5402 -19.5346 -19.3759 -19.3714 -19.3363 -19.3315 -17.8397 -17.8392 -7.7812 -7.7807 -4.5772 -4.5745 -4.4712 -4.4677 -4.1286 -4.1260 -0.0048 -0.0023 1.1348 1.1394 2.1154 2.1205 5.2942 5.2954 10.4201 10.4204 10.8319 10.8334 12.3035 12.3072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4702 -47.4702 -22.5105 -22.5103 -19.5339 -19.5300 -19.3686 -19.3671 -19.3371 -19.3319 -17.8373 -17.8372 -7.7372 -7.7366 -4.7572 -4.7547 -4.4444 -4.4439 -4.1180 -4.1147 -0.1672 -0.1650 1.1855 1.1877 2.1130 2.1140 5.0399 5.0411 10.9031 10.9032 11.1494 11.1520 12.6353 12.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5123 -22.5121 -19.5313 -19.5264 -19.3653 -19.3623 -19.3348 -19.3306 -17.8312 -17.8309 -7.6541 -7.6536 -4.8717 -4.8683 -4.4806 -4.4795 -4.0738 -4.0694 -0.3118 -0.3098 1.0935 1.0958 2.1258 2.1270 4.8624 4.8641 10.8951 10.8962 11.5302 11.5314 12.7552 12.7579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4701 -47.4701 -22.5177 -22.5176 -19.5345 -19.5282 -19.3701 -19.3642 -19.3335 -19.3305 -17.8156 -17.8151 -7.5701 -7.5699 -4.9001 -4.8962 -4.5180 -4.5155 -4.0382 -4.0333 -0.3779 -0.3766 0.9309 0.9321 2.1264 2.1271 4.8430 4.8452 10.4263 10.4282 12.1412 12.1436 13.0207 13.0231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4704 -47.4704 -22.5266 -22.5265 -19.5358 -19.5279 -19.3715 -19.3644 -19.3346 -19.3299 -17.8137 -17.8129 -7.5127 -7.5126 -4.9155 -4.9117 -4.4882 -4.4851 -3.9944 -3.9898 -0.3195 -0.3182 0.7456 0.7474 2.1121 2.1158 4.9815 4.9838 9.9502 9.9531 12.4716 12.4770 13.1985 13.2011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4713 -47.4713 -22.5512 -22.5511 -19.5187 -19.5131 -19.3482 -19.3445 -19.3307 -19.3243 -17.8644 -17.8637 -7.5355 -7.5354 -4.9633 -4.9608 -4.2626 -4.2609 -3.9095 -3.9061 0.0292 0.0322 0.5567 0.5608 2.0572 2.0627 5.3797 5.3812 9.3178 9.3205 11.0966 11.0977 13.4211 13.4228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4714 -47.4714 -22.5503 -22.5501 -19.5181 -19.5105 -19.3472 -19.3423 -19.3271 -19.3241 -17.8816 -17.8811 -7.5730 -7.5728 -4.9347 -4.9329 -4.2247 -4.2247 -3.9102 -3.9074 0.1271 0.1271 0.5484 0.5520 2.0838 2.0903 5.4902 5.4902 9.4622 9.4643 10.5188 10.5191 13.2372 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 = 0.4286-0.0487 0.3947 ( 3323 PWs) bands (ev): -47.4712 -47.4712 -22.5389 -22.5388 -19.5277 -19.5173 -19.3605 -19.3531 -19.3296 -19.3255 -17.8661 -17.8650 -7.6411 -7.6408 -4.8156 -4.8140 -4.3104 -4.3080 -3.9761 -3.9740 0.0770 0.0801 0.7102 0.7154 2.1206 2.1270 5.4481 5.4495 9.8325 9.8337 10.3729 10.3743 13.0683 13.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4707 -47.4707 -22.5247 -22.5246 -19.5352 -19.5275 -19.3709 -19.3649 -19.3320 -19.3278 -17.8412 -17.8403 -7.6930 -7.6926 -4.6885 -4.6847 -4.4765 -4.4712 -4.0489 -4.0473 -0.0639 -0.0611 0.9399 0.9445 2.1385 2.1437 5.2704 5.2725 10.1825 10.1837 10.7981 10.7994 12.9028 12.9091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4703 -47.4703 -22.5166 -22.5165 -19.5326 -19.5287 -19.3695 -19.3653 -19.3324 -19.3287 -17.8325 -17.8321 -7.6995 -7.6991 -4.7546 -4.7526 -4.4965 -4.4937 -4.0906 -4.0885 -0.2097 -0.2078 1.1013 1.1040 2.1403 2.1429 5.0415 5.0432 10.5933 10.5942 11.1952 11.1969 12.9031 12.9083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4700 -47.4700 -22.5167 -22.5165 -19.5274 -19.5240 -19.3613 -19.3606 -19.3300 -19.3271 -17.8329 -17.8329 -7.6685 -7.6682 -4.8641 -4.8619 -4.4764 -4.4759 -4.0897 -4.0868 -0.3125 -0.3112 1.1334 1.1347 2.1393 2.1398 4.8697 4.8707 10.9110 10.9111 11.1719 11.1736 12.9880 12.9897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4701 -47.4701 -22.5222 -22.5221 -19.5275 -19.5232 -19.3624 -19.3585 -19.3292 -19.3264 -17.8246 -17.8243 -7.6251 -7.6249 -4.8647 -4.8611 -4.5112 -4.5090 -4.0694 -4.0651 -0.3446 -0.3436 1.0534 1.0545 2.1249 2.1253 4.8342 4.8358 10.3910 10.3923 11.7072 11.7092 13.2047 13.2074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4704 -47.4704 -22.5313 -22.5312 -19.5303 -19.5240 -19.3664 -19.3597 -19.3305 -19.3267 -17.8163 -17.8157 -7.5823 -7.5822 -4.8295 -4.8250 -4.5169 -4.5130 -4.0343 -4.0295 -0.2818 -0.2811 0.8935 0.8939 2.0933 2.0951 4.9535 4.9558 9.8475 9.8499 12.0956 12.0988 13.6226 13.6240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4709 -47.4709 -22.5426 -22.5426 -19.5271 -19.5201 -19.3613 -19.3549 -19.3315 -19.3257 -17.8312 -17.8303 -7.5458 -7.5457 -4.8962 -4.8929 -4.3926 -4.3899 -3.9709 -3.9668 -0.1363 -0.1344 0.6999 0.7022 2.0627 2.0665 5.1696 5.1720 9.4596 9.4625 11.8277 11.8306 13.5298 13.5339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.9009 ev ! total energy = -182.56022926 Ry Harris-Foulkes estimate = -182.56022926 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -121.34894964 Ry hartree contribution = 70.76555985 Ry xc contribution = -35.41206133 Ry ewald contribution = -96.56477814 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file NaNO2.save init_run : 11.96s CPU 23.03s WALL ( 1 calls) electrons : 470.55s CPU 477.31s WALL ( 1 calls) Called by init_run: wfcinit : 8.52s CPU 10.86s WALL ( 1 calls) potinit : 0.30s CPU 2.18s WALL ( 1 calls) Called by electrons: c_bands : 410.91s CPU 414.96s WALL ( 14 calls) sum_band : 58.70s CPU 59.96s WALL ( 14 calls) v_of_rho : 0.27s CPU 1.08s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.26s CPU 0.73s WALL ( 15 calls) newd : 0.52s CPU 0.65s WALL ( 15 calls) mix_rho : 0.27s CPU 1.12s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.47s CPU 1.17s WALL ( 8236 calls) cegterg : 400.90s CPU 403.81s WALL ( 3976 calls) Called by sum_band: sum_band:bec : 0.90s CPU 1.98s WALL ( 3976 calls) addusdens : 0.22s CPU 0.22s WALL ( 14 calls) Called by *egterg: h_psi : 261.17s CPU 267.99s WALL ( 15506 calls) s_psi : 7.17s CPU 8.01s WALL ( 15506 calls) g_psi : 0.30s CPU 0.47s WALL ( 11246 calls) cdiaghg : 77.22s CPU 75.59s WALL ( 15222 calls) cegterg:over : 25.24s CPU 22.02s WALL ( 11246 calls) cegterg:upda : 1.63s CPU 5.02s WALL ( 11246 calls) cegterg:last : 0.80s CPU 2.20s WALL ( 3976 calls) Called by h_psi: h_psi:vloc : 237.98s CPU 244.32s WALL ( 15506 calls) h_psi:vnl : 22.89s CPU 23.06s WALL ( 15506 calls) add_vuspsi : 3.43s CPU 6.72s WALL ( 15506 calls) General routines calbec : 26.05s CPU 21.64s WALL ( 19482 calls) fft : 0.47s CPU 1.89s WALL ( 449 calls) ffts : 0.06s CPU 0.60s WALL ( 116 calls) fftw : 278.32s CPU 283.06s WALL ( 1676120 calls) interpolate : 0.10s CPU 0.66s WALL ( 116 calls) Parallel routines fft_scatter : 189.87s CPU 187.89s WALL ( 1676685 calls) PWSCF : 8m26.43s CPU 9m31.05s WALL This run was terminated on: 0:27:44 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=