Program PWSCF v.5.1.1 starts on 8Oct2015 at 19:41:11 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 33 28 8 716 534 96 Max 34 29 9 722 549 101 Sum 1623 1345 431 34515 25961 4781 bravais-lattice index = 14 lattice parameter (alat) = 7.9996 a.u. unit-cell volume = 350.9422 (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)= 7.999576 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.657733 celldm(5)= -0.192726 celldm(6)= -0.149541 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.149541 0.988756 0.000000 ) a(3) = ( -0.192726 -0.694361 0.693339 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.151241 0.429433 ) b(2) = ( 0.000000 1.011372 1.012863 ) b(3) = ( 0.000000 0.000000 1.442295 ) 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 0.1602550), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.3205101), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.4807651), wk = 0.0035273 k( 5) = ( 0.0000000 0.0000000 0.6410201), wk = 0.0035273 k( 6) = ( 0.0000000 0.1123747 0.1125403), wk = 0.0035273 k( 7) = ( 0.0000000 0.1123747 0.2727953), wk = 0.0035273 k( 8) = ( 0.0000000 0.1123747 0.4330504), wk = 0.0035273 k( 9) = ( 0.0000000 0.1123747 0.5933054), wk = 0.0035273 k( 10) = ( 0.0000000 0.1123747 0.7535604), wk = 0.0035273 k( 11) = ( 0.0000000 0.1123747 -0.5284799), wk = 0.0035273 k( 12) = ( 0.0000000 0.1123747 -0.3682248), wk = 0.0035273 k( 13) = ( 0.0000000 0.1123747 -0.2079698), wk = 0.0035273 k( 14) = ( 0.0000000 0.1123747 -0.0477147), wk = 0.0035273 k( 15) = ( 0.0000000 0.2247494 0.2250806), wk = 0.0035273 k( 16) = ( 0.0000000 0.2247494 0.3853356), wk = 0.0035273 k( 17) = ( 0.0000000 0.2247494 0.5455907), wk = 0.0035273 k( 18) = ( 0.0000000 0.2247494 0.7058457), wk = 0.0035273 k( 19) = ( 0.0000000 0.2247494 0.8661007), wk = 0.0035273 k( 20) = ( 0.0000000 0.2247494 -0.4159396), wk = 0.0035273 k( 21) = ( 0.0000000 0.2247494 -0.2556845), wk = 0.0035273 k( 22) = ( 0.0000000 0.2247494 -0.0954295), wk = 0.0035273 k( 23) = ( 0.0000000 0.2247494 0.0648255), wk = 0.0035273 k( 24) = ( 0.0000000 0.3371241 0.3376209), wk = 0.0035273 k( 25) = ( 0.0000000 0.3371241 0.4978759), wk = 0.0035273 k( 26) = ( 0.0000000 0.3371241 0.6581310), wk = 0.0035273 k( 27) = ( 0.0000000 0.3371241 0.8183860), wk = 0.0035273 k( 28) = ( 0.0000000 0.3371241 0.9786410), wk = 0.0035273 k( 29) = ( 0.0000000 0.3371241 -0.3033993), wk = 0.0035273 k( 30) = ( 0.0000000 0.3371241 -0.1431442), wk = 0.0035273 k( 31) = ( 0.0000000 0.3371241 0.0171108), wk = 0.0035273 k( 32) = ( 0.0000000 0.3371241 0.1773658), wk = 0.0035273 k( 33) = ( 0.0000000 0.4494988 0.4501612), wk = 0.0035273 k( 34) = ( 0.0000000 0.4494988 0.6104162), wk = 0.0035273 k( 35) = ( 0.0000000 0.4494988 0.7706712), wk = 0.0035273 k( 36) = ( 0.0000000 0.4494988 0.9309263), wk = 0.0035273 k( 37) = ( 0.0000000 0.4494988 1.0911813), wk = 0.0035273 k( 38) = ( 0.0000000 0.4494988 -0.1908590), wk = 0.0035273 k( 39) = ( 0.0000000 0.4494988 -0.0306039), wk = 0.0035273 k( 40) = ( 0.0000000 0.4494988 0.1296511), wk = 0.0035273 k( 41) = ( 0.0000000 0.4494988 0.2899061), wk = 0.0035273 k( 42) = ( 0.1428571 0.0216059 0.0613475), wk = 0.0035273 k( 43) = ( 0.1428571 0.0216059 0.2216026), wk = 0.0035273 k( 44) = ( 0.1428571 0.0216059 0.3818576), wk = 0.0035273 k( 45) = ( 0.1428571 0.0216059 0.5421126), wk = 0.0035273 k( 46) = ( 0.1428571 0.0216059 0.7023677), wk = 0.0035273 k( 47) = ( 0.1428571 0.0216059 -0.5796726), wk = 0.0035273 k( 48) = ( 0.1428571 0.0216059 -0.4194176), wk = 0.0035273 k( 49) = ( 0.1428571 0.0216059 -0.2591625), wk = 0.0035273 k( 50) = ( 0.1428571 0.0216059 -0.0989075), wk = 0.0035273 k( 51) = ( 0.1428571 0.1339806 0.1738878), wk = 0.0035273 k( 52) = ( 0.1428571 0.1339806 0.3341429), wk = 0.0035273 k( 53) = ( 0.1428571 0.1339806 0.4943979), wk = 0.0035273 k( 54) = ( 0.1428571 0.1339806 0.6546529), wk = 0.0035273 k( 55) = ( 0.1428571 0.1339806 0.8149080), wk = 0.0035273 k( 56) = ( 0.1428571 0.1339806 -0.4671323), wk = 0.0035273 k( 57) = ( 0.1428571 0.1339806 -0.3068773), wk = 0.0035273 k( 58) = ( 0.1428571 0.1339806 -0.1466223), wk = 0.0035273 k( 59) = ( 0.1428571 0.1339806 0.0136328), wk = 0.0035273 k( 60) = ( 0.1428571 0.2463553 0.2864281), wk = 0.0035273 k( 61) = ( 0.1428571 0.2463553 0.4466831), wk = 0.0035273 k( 62) = ( 0.1428571 0.2463553 0.6069382), wk = 0.0035273 k( 63) = ( 0.1428571 0.2463553 0.7671932), wk = 0.0035273 k( 64) = ( 0.1428571 0.2463553 0.9274483), wk = 0.0035273 k( 65) = ( 0.1428571 0.2463553 -0.3545920), wk = 0.0035273 k( 66) = ( 0.1428571 0.2463553 -0.1943370), wk = 0.0035273 k( 67) = ( 0.1428571 0.2463553 -0.0340820), wk = 0.0035273 k( 68) = ( 0.1428571 0.2463553 0.1261731), wk = 0.0035273 k( 69) = ( 0.1428571 0.3587300 0.3989684), wk = 0.0035273 k( 70) = ( 0.1428571 0.3587300 0.5592234), wk = 0.0035273 k( 71) = ( 0.1428571 0.3587300 0.7194785), wk = 0.0035273 k( 72) = ( 0.1428571 0.3587300 0.8797335), wk = 0.0035273 k( 73) = ( 0.1428571 0.3587300 1.0399885), wk = 0.0035273 k( 74) = ( 0.1428571 0.3587300 -0.2420517), wk = 0.0035273 k( 75) = ( 0.1428571 0.3587300 -0.0817967), wk = 0.0035273 k( 76) = ( 0.1428571 0.3587300 0.0784583), wk = 0.0035273 k( 77) = ( 0.1428571 0.3587300 0.2387134), wk = 0.0035273 k( 78) = ( 0.1428571 0.4711047 0.5115087), wk = 0.0035273 k( 79) = ( 0.1428571 0.4711047 0.6717637), wk = 0.0035273 k( 80) = ( 0.1428571 0.4711047 0.8320188), wk = 0.0035273 k( 81) = ( 0.1428571 0.4711047 0.9922738), wk = 0.0035273 k( 82) = ( 0.1428571 0.4711047 1.1525288), wk = 0.0035273 k( 83) = ( 0.1428571 0.4711047 -0.1295114), wk = 0.0035273 k( 84) = ( 0.1428571 0.4711047 0.0307436), wk = 0.0035273 k( 85) = ( 0.1428571 0.4711047 0.1909986), wk = 0.0035273 k( 86) = ( 0.1428571 0.4711047 0.3512537), wk = 0.0035273 k( 87) = ( 0.1428571 -0.4278929 -0.3888136), wk = 0.0035273 k( 88) = ( 0.1428571 -0.4278929 -0.2285586), wk = 0.0035273 k( 89) = ( 0.1428571 -0.4278929 -0.0683036), wk = 0.0035273 k( 90) = ( 0.1428571 -0.4278929 0.0919515), wk = 0.0035273 k( 91) = ( 0.1428571 -0.4278929 0.2522065), wk = 0.0035273 k( 92) = ( 0.1428571 -0.4278929 -1.0298338), wk = 0.0035273 k( 93) = ( 0.1428571 -0.4278929 -0.8695788), wk = 0.0035273 k( 94) = ( 0.1428571 -0.4278929 -0.7093237), wk = 0.0035273 k( 95) = ( 0.1428571 -0.4278929 -0.5490687), wk = 0.0035273 k( 96) = ( 0.1428571 -0.3155182 -0.2762734), wk = 0.0035273 k( 97) = ( 0.1428571 -0.3155182 -0.1160183), wk = 0.0035273 k( 98) = ( 0.1428571 -0.3155182 0.0442367), wk = 0.0035273 k( 99) = ( 0.1428571 -0.3155182 0.2044918), wk = 0.0035273 k( 100) = ( 0.1428571 -0.3155182 0.3647468), wk = 0.0035273 k( 101) = ( 0.1428571 -0.3155182 -0.9172935), wk = 0.0035273 k( 102) = ( 0.1428571 -0.3155182 -0.7570385), wk = 0.0035273 k( 103) = ( 0.1428571 -0.3155182 -0.5967834), wk = 0.0035273 k( 104) = ( 0.1428571 -0.3155182 -0.4365284), wk = 0.0035273 k( 105) = ( 0.1428571 -0.2031435 -0.1637331), wk = 0.0035273 k( 106) = ( 0.1428571 -0.2031435 -0.0034780), wk = 0.0035273 k( 107) = ( 0.1428571 -0.2031435 0.1567770), wk = 0.0035273 k( 108) = ( 0.1428571 -0.2031435 0.3170320), wk = 0.0035273 k( 109) = ( 0.1428571 -0.2031435 0.4772871), wk = 0.0035273 k( 110) = ( 0.1428571 -0.2031435 -0.8047532), wk = 0.0035273 k( 111) = ( 0.1428571 -0.2031435 -0.6444982), wk = 0.0035273 k( 112) = ( 0.1428571 -0.2031435 -0.4842431), wk = 0.0035273 k( 113) = ( 0.1428571 -0.2031435 -0.3239881), wk = 0.0035273 k( 114) = ( 0.1428571 -0.0907688 -0.0511928), wk = 0.0035273 k( 115) = ( 0.1428571 -0.0907688 0.1090623), wk = 0.0035273 k( 116) = ( 0.1428571 -0.0907688 0.2693173), wk = 0.0035273 k( 117) = ( 0.1428571 -0.0907688 0.4295723), wk = 0.0035273 k( 118) = ( 0.1428571 -0.0907688 0.5898274), wk = 0.0035273 k( 119) = ( 0.1428571 -0.0907688 -0.6922129), wk = 0.0035273 k( 120) = ( 0.1428571 -0.0907688 -0.5319579), wk = 0.0035273 k( 121) = ( 0.1428571 -0.0907688 -0.3717028), wk = 0.0035273 k( 122) = ( 0.1428571 -0.0907688 -0.2114478), wk = 0.0035273 k( 123) = ( 0.2857143 0.0432118 0.1226951), wk = 0.0035273 k( 124) = ( 0.2857143 0.0432118 0.2829501), wk = 0.0035273 k( 125) = ( 0.2857143 0.0432118 0.4432051), wk = 0.0035273 k( 126) = ( 0.2857143 0.0432118 0.6034602), wk = 0.0035273 k( 127) = ( 0.2857143 0.0432118 0.7637152), wk = 0.0035273 k( 128) = ( 0.2857143 0.0432118 -0.5183251), wk = 0.0035273 k( 129) = ( 0.2857143 0.0432118 -0.3580701), wk = 0.0035273 k( 130) = ( 0.2857143 0.0432118 -0.1978150), wk = 0.0035273 k( 131) = ( 0.2857143 0.0432118 -0.0375600), wk = 0.0035273 k( 132) = ( 0.2857143 0.1555865 0.2352353), wk = 0.0035273 k( 133) = ( 0.2857143 0.1555865 0.3954904), wk = 0.0035273 k( 134) = ( 0.2857143 0.1555865 0.5557454), wk = 0.0035273 k( 135) = ( 0.2857143 0.1555865 0.7160005), wk = 0.0035273 k( 136) = ( 0.2857143 0.1555865 0.8762555), wk = 0.0035273 k( 137) = ( 0.2857143 0.1555865 -0.4057848), wk = 0.0035273 k( 138) = ( 0.2857143 0.1555865 -0.2455298), wk = 0.0035273 k( 139) = ( 0.2857143 0.1555865 -0.0852747), wk = 0.0035273 k( 140) = ( 0.2857143 0.1555865 0.0749803), wk = 0.0035273 k( 141) = ( 0.2857143 0.2679612 0.3477756), wk = 0.0035273 k( 142) = ( 0.2857143 0.2679612 0.5080307), wk = 0.0035273 k( 143) = ( 0.2857143 0.2679612 0.6682857), wk = 0.0035273 k( 144) = ( 0.2857143 0.2679612 0.8285407), wk = 0.0035273 k( 145) = ( 0.2857143 0.2679612 0.9887958), wk = 0.0035273 k( 146) = ( 0.2857143 0.2679612 -0.2932445), wk = 0.0035273 k( 147) = ( 0.2857143 0.2679612 -0.1329895), wk = 0.0035273 k( 148) = ( 0.2857143 0.2679612 0.0272656), wk = 0.0035273 k( 149) = ( 0.2857143 0.2679612 0.1875206), wk = 0.0035273 k( 150) = ( 0.2857143 0.3803359 0.4603159), wk = 0.0035273 k( 151) = ( 0.2857143 0.3803359 0.6205710), wk = 0.0035273 k( 152) = ( 0.2857143 0.3803359 0.7808260), wk = 0.0035273 k( 153) = ( 0.2857143 0.3803359 0.9410810), wk = 0.0035273 k( 154) = ( 0.2857143 0.3803359 1.1013361), wk = 0.0035273 k( 155) = ( 0.2857143 0.3803359 -0.1807042), wk = 0.0035273 k( 156) = ( 0.2857143 0.3803359 -0.0204492), wk = 0.0035273 k( 157) = ( 0.2857143 0.3803359 0.1398059), wk = 0.0035273 k( 158) = ( 0.2857143 0.3803359 0.3000609), wk = 0.0035273 k( 159) = ( 0.2857143 0.4927106 0.5728562), wk = 0.0035273 k( 160) = ( 0.2857143 0.4927106 0.7331113), wk = 0.0035273 k( 161) = ( 0.2857143 0.4927106 0.8933663), wk = 0.0035273 k( 162) = ( 0.2857143 0.4927106 1.0536213), wk = 0.0035273 k( 163) = ( 0.2857143 0.4927106 1.2138764), wk = 0.0035273 k( 164) = ( 0.2857143 0.4927106 -0.0681639), wk = 0.0035273 k( 165) = ( 0.2857143 0.4927106 0.0920911), wk = 0.0035273 k( 166) = ( 0.2857143 0.4927106 0.2523462), wk = 0.0035273 k( 167) = ( 0.2857143 0.4927106 0.4126012), wk = 0.0035273 k( 168) = ( 0.2857143 -0.4062870 -0.3274661), wk = 0.0035273 k( 169) = ( 0.2857143 -0.4062870 -0.1672111), wk = 0.0035273 k( 170) = ( 0.2857143 -0.4062870 -0.0069560), wk = 0.0035273 k( 171) = ( 0.2857143 -0.4062870 0.1532990), wk = 0.0035273 k( 172) = ( 0.2857143 -0.4062870 0.3135540), wk = 0.0035273 k( 173) = ( 0.2857143 -0.4062870 -0.9684863), wk = 0.0035273 k( 174) = ( 0.2857143 -0.4062870 -0.8082312), wk = 0.0035273 k( 175) = ( 0.2857143 -0.4062870 -0.6479762), wk = 0.0035273 k( 176) = ( 0.2857143 -0.4062870 -0.4877212), wk = 0.0035273 k( 177) = ( 0.2857143 -0.2939123 -0.2149258), wk = 0.0035273 k( 178) = ( 0.2857143 -0.2939123 -0.0546708), wk = 0.0035273 k( 179) = ( 0.2857143 -0.2939123 0.1055842), wk = 0.0035273 k( 180) = ( 0.2857143 -0.2939123 0.2658393), wk = 0.0035273 k( 181) = ( 0.2857143 -0.2939123 0.4260943), wk = 0.0035273 k( 182) = ( 0.2857143 -0.2939123 -0.8559460), wk = 0.0035273 k( 183) = ( 0.2857143 -0.2939123 -0.6956909), wk = 0.0035273 k( 184) = ( 0.2857143 -0.2939123 -0.5354359), wk = 0.0035273 k( 185) = ( 0.2857143 -0.2939123 -0.3751809), wk = 0.0035273 k( 186) = ( 0.2857143 -0.1815376 -0.1023855), wk = 0.0035273 k( 187) = ( 0.2857143 -0.1815376 0.0578695), wk = 0.0035273 k( 188) = ( 0.2857143 -0.1815376 0.2181245), wk = 0.0035273 k( 189) = ( 0.2857143 -0.1815376 0.3783796), wk = 0.0035273 k( 190) = ( 0.2857143 -0.1815376 0.5386346), wk = 0.0035273 k( 191) = ( 0.2857143 -0.1815376 -0.7434057), wk = 0.0035273 k( 192) = ( 0.2857143 -0.1815376 -0.5831506), wk = 0.0035273 k( 193) = ( 0.2857143 -0.1815376 -0.4228956), wk = 0.0035273 k( 194) = ( 0.2857143 -0.1815376 -0.2626406), wk = 0.0035273 k( 195) = ( 0.2857143 -0.0691629 0.0101548), wk = 0.0035273 k( 196) = ( 0.2857143 -0.0691629 0.1704098), wk = 0.0035273 k( 197) = ( 0.2857143 -0.0691629 0.3306648), wk = 0.0035273 k( 198) = ( 0.2857143 -0.0691629 0.4909199), wk = 0.0035273 k( 199) = ( 0.2857143 -0.0691629 0.6511749), wk = 0.0035273 k( 200) = ( 0.2857143 -0.0691629 -0.6308654), wk = 0.0035273 k( 201) = ( 0.2857143 -0.0691629 -0.4706103), wk = 0.0035273 k( 202) = ( 0.2857143 -0.0691629 -0.3103553), wk = 0.0035273 k( 203) = ( 0.2857143 -0.0691629 -0.1501003), wk = 0.0035273 k( 204) = ( 0.4285714 0.0648177 0.1840426), wk = 0.0035273 k( 205) = ( 0.4285714 0.0648177 0.3442976), wk = 0.0035273 k( 206) = ( 0.4285714 0.0648177 0.5045527), wk = 0.0035273 k( 207) = ( 0.4285714 0.0648177 0.6648077), wk = 0.0035273 k( 208) = ( 0.4285714 0.0648177 0.8250627), wk = 0.0035273 k( 209) = ( 0.4285714 0.0648177 -0.4569776), wk = 0.0035273 k( 210) = ( 0.4285714 0.0648177 -0.2967225), wk = 0.0035273 k( 211) = ( 0.4285714 0.0648177 -0.1364675), wk = 0.0035273 k( 212) = ( 0.4285714 0.0648177 0.0237875), wk = 0.0035273 k( 213) = ( 0.4285714 0.1771924 0.2965829), wk = 0.0035273 k( 214) = ( 0.4285714 0.1771924 0.4568379), wk = 0.0035273 k( 215) = ( 0.4285714 0.1771924 0.6170929), wk = 0.0035273 k( 216) = ( 0.4285714 0.1771924 0.7773480), wk = 0.0035273 k( 217) = ( 0.4285714 0.1771924 0.9376030), wk = 0.0035273 k( 218) = ( 0.4285714 0.1771924 -0.3444373), wk = 0.0035273 k( 219) = ( 0.4285714 0.1771924 -0.1841822), wk = 0.0035273 k( 220) = ( 0.4285714 0.1771924 -0.0239272), wk = 0.0035273 k( 221) = ( 0.4285714 0.1771924 0.1363278), wk = 0.0035273 k( 222) = ( 0.4285714 0.2895671 0.4091232), wk = 0.0035273 k( 223) = ( 0.4285714 0.2895671 0.5693782), wk = 0.0035273 k( 224) = ( 0.4285714 0.2895671 0.7296332), wk = 0.0035273 k( 225) = ( 0.4285714 0.2895671 0.8898883), wk = 0.0035273 k( 226) = ( 0.4285714 0.2895671 1.0501433), wk = 0.0035273 k( 227) = ( 0.4285714 0.2895671 -0.2318970), wk = 0.0035273 k( 228) = ( 0.4285714 0.2895671 -0.0716419), wk = 0.0035273 k( 229) = ( 0.4285714 0.2895671 0.0886131), wk = 0.0035273 k( 230) = ( 0.4285714 0.2895671 0.2488681), wk = 0.0035273 k( 231) = ( 0.4285714 0.4019418 0.5216635), wk = 0.0035273 k( 232) = ( 0.4285714 0.4019418 0.6819185), wk = 0.0035273 k( 233) = ( 0.4285714 0.4019418 0.8421735), wk = 0.0035273 k( 234) = ( 0.4285714 0.4019418 1.0024286), wk = 0.0035273 k( 235) = ( 0.4285714 0.4019418 1.1626836), wk = 0.0035273 k( 236) = ( 0.4285714 0.4019418 -0.1193567), wk = 0.0035273 k( 237) = ( 0.4285714 0.4019418 0.0408984), wk = 0.0035273 k( 238) = ( 0.4285714 0.4019418 0.2011534), wk = 0.0035273 k( 239) = ( 0.4285714 0.4019418 0.3614084), wk = 0.0035273 k( 240) = ( 0.4285714 0.5143165 0.6342038), wk = 0.0035273 k( 241) = ( 0.4285714 0.5143165 0.7944588), wk = 0.0035273 k( 242) = ( 0.4285714 0.5143165 0.9547138), wk = 0.0035273 k( 243) = ( 0.4285714 0.5143165 1.1149689), wk = 0.0035273 k( 244) = ( 0.4285714 0.5143165 1.2752239), wk = 0.0035273 k( 245) = ( 0.4285714 0.5143165 -0.0068164), wk = 0.0035273 k( 246) = ( 0.4285714 0.5143165 0.1534386), wk = 0.0035273 k( 247) = ( 0.4285714 0.5143165 0.3136937), wk = 0.0035273 k( 248) = ( 0.4285714 0.5143165 0.4739487), wk = 0.0035273 k( 249) = ( 0.4285714 -0.3846811 -0.2661186), wk = 0.0035273 k( 250) = ( 0.4285714 -0.3846811 -0.1058636), wk = 0.0035273 k( 251) = ( 0.4285714 -0.3846811 0.0543915), wk = 0.0035273 k( 252) = ( 0.4285714 -0.3846811 0.2146465), wk = 0.0035273 k( 253) = ( 0.4285714 -0.3846811 0.3749016), wk = 0.0035273 k( 254) = ( 0.4285714 -0.3846811 -0.9071387), wk = 0.0035273 k( 255) = ( 0.4285714 -0.3846811 -0.7468837), wk = 0.0035273 k( 256) = ( 0.4285714 -0.3846811 -0.5866287), wk = 0.0035273 k( 257) = ( 0.4285714 -0.3846811 -0.4263736), wk = 0.0035273 k( 258) = ( 0.4285714 -0.2723064 -0.1535783), wk = 0.0035273 k( 259) = ( 0.4285714 -0.2723064 0.0066767), wk = 0.0035273 k( 260) = ( 0.4285714 -0.2723064 0.1669318), wk = 0.0035273 k( 261) = ( 0.4285714 -0.2723064 0.3271868), wk = 0.0035273 k( 262) = ( 0.4285714 -0.2723064 0.4874418), wk = 0.0035273 k( 263) = ( 0.4285714 -0.2723064 -0.7945984), wk = 0.0035273 k( 264) = ( 0.4285714 -0.2723064 -0.6343434), wk = 0.0035273 k( 265) = ( 0.4285714 -0.2723064 -0.4740884), wk = 0.0035273 k( 266) = ( 0.4285714 -0.2723064 -0.3138333), wk = 0.0035273 k( 267) = ( 0.4285714 -0.1599317 -0.0410380), wk = 0.0035273 k( 268) = ( 0.4285714 -0.1599317 0.1192170), wk = 0.0035273 k( 269) = ( 0.4285714 -0.1599317 0.2794721), wk = 0.0035273 k( 270) = ( 0.4285714 -0.1599317 0.4397271), wk = 0.0035273 k( 271) = ( 0.4285714 -0.1599317 0.5999821), wk = 0.0035273 k( 272) = ( 0.4285714 -0.1599317 -0.6820581), wk = 0.0035273 k( 273) = ( 0.4285714 -0.1599317 -0.5218031), wk = 0.0035273 k( 274) = ( 0.4285714 -0.1599317 -0.3615481), wk = 0.0035273 k( 275) = ( 0.4285714 -0.1599317 -0.2012930), wk = 0.0035273 k( 276) = ( 0.4285714 -0.0475570 0.0715023), wk = 0.0035273 k( 277) = ( 0.4285714 -0.0475570 0.2317573), wk = 0.0035273 k( 278) = ( 0.4285714 -0.0475570 0.3920124), wk = 0.0035273 k( 279) = ( 0.4285714 -0.0475570 0.5522674), wk = 0.0035273 k( 280) = ( 0.4285714 -0.0475570 0.7125224), wk = 0.0035273 k( 281) = ( 0.4285714 -0.0475570 -0.5695179), wk = 0.0035273 k( 282) = ( 0.4285714 -0.0475570 -0.4092628), wk = 0.0035273 k( 283) = ( 0.4285714 -0.0475570 -0.2490078), wk = 0.0035273 k( 284) = ( 0.4285714 -0.0475570 -0.0887527), 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: 34515 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 25961 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 144, 34) NL pseudopotentials 0.06 Mb ( 72, 56) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 722) G-vector shells 0.01 Mb ( 681) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 144, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.06 Mb ( 56, 2, 34) Arrays for rho mixing 0.25 Mb ( 2025, 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 58.8 secs per-process dynamical memory: 40.4 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 108.5 secs total energy = -182.51549613 Ry Harris-Foulkes estimate = -182.68318320 Ry estimated scf accuracy < 0.43905507 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 1.3 total cpu time spent up to now is 134.5 secs total energy = -182.52935651 Ry Harris-Foulkes estimate = -182.55724839 Ry estimated scf accuracy < 0.07510884 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.89E-04, avg # of iterations = 3.3 total cpu time spent up to now is 175.0 secs total energy = -182.55479630 Ry Harris-Foulkes estimate = -182.57139502 Ry estimated scf accuracy < 0.03537606 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 3.2 total cpu time spent up to now is 212.2 secs total energy = -182.55902093 Ry Harris-Foulkes estimate = -182.56808362 Ry estimated scf accuracy < 0.01888166 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.26E-05, avg # of iterations = 3.6 total cpu time spent up to now is 245.0 secs total energy = -182.56341066 Ry Harris-Foulkes estimate = -182.56459833 Ry estimated scf accuracy < 0.00352320 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 3.4 total cpu time spent up to now is 277.6 secs total energy = -182.56387881 Ry Harris-Foulkes estimate = -182.56402739 Ry estimated scf accuracy < 0.00036542 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 4.0 total cpu time spent up to now is 319.0 secs total energy = -182.56413408 Ry Harris-Foulkes estimate = -182.56415109 Ry estimated scf accuracy < 0.00008083 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-07, avg # of iterations = 1.6 total cpu time spent up to now is 345.8 secs total energy = -182.56412986 Ry Harris-Foulkes estimate = -182.56413880 Ry estimated scf accuracy < 0.00002909 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 3.0 total cpu time spent up to now is 380.0 secs total energy = -182.56413655 Ry Harris-Foulkes estimate = -182.56413689 Ry estimated scf accuracy < 0.00000084 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.22E-09, avg # of iterations = 3.2 total cpu time spent up to now is 417.7 secs total energy = -182.56413695 Ry Harris-Foulkes estimate = -182.56413690 Ry estimated scf accuracy < 0.00000014 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.34E-10, avg # of iterations = 2.4 total cpu time spent up to now is 446.2 secs total energy = -182.56413689 Ry Harris-Foulkes estimate = -182.56413697 Ry estimated scf accuracy < 0.00000021 Ry iteration # 12 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.34E-10, avg # of iterations = 2.6 total cpu time spent up to now is 475.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3261 PWs) bands (ev): -47.2449 -47.2449 -22.0872 -22.0872 -19.2999 -19.2999 -19.1328 -19.1328 -19.1043 -19.1043 -17.3833 -17.3833 -7.5333 -7.5333 -4.4969 -4.4969 -3.9998 -3.9998 -3.7083 -3.7083 0.1835 0.1835 0.9480 0.9480 1.7252 1.7252 5.1511 5.1511 8.4396 8.4396 12.8183 12.8183 14.4899 14.4899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1603 ( 3262 PWs) bands (ev): -47.2447 -47.2447 -22.0789 -22.0788 -19.2993 -19.2966 -19.1307 -19.1286 -19.1086 -19.1040 -17.3977 -17.3973 -7.5137 -7.5136 -4.5639 -4.5604 -3.9848 -3.9750 -3.7322 -3.7215 0.1375 0.1378 0.9035 0.9066 1.7973 1.8023 5.0953 5.0961 8.6848 8.6866 12.8675 12.8706 14.3308 14.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3205 ( 3253 PWs) bands (ev): -47.2441 -47.2441 -22.0553 -22.0551 -19.3022 -19.2954 -19.1314 -19.1285 -19.1140 -19.1057 -17.4207 -17.4202 -7.4748 -7.4747 -4.6556 -4.6516 -4.0716 -4.0665 -3.7038 -3.6951 0.0010 0.0016 0.8455 0.8491 1.9586 1.9652 4.9862 4.9872 9.3404 9.3431 12.9419 12.9479 14.1656 14.1696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4808 ( 3272 PWs) bands (ev): -47.2434 -47.2434 -22.0238 -22.0235 -19.3148 -19.3057 -19.1488 -19.1426 -19.1145 -19.1084 -17.4238 -17.4233 -7.4496 -7.4495 -4.7006 -4.6974 -4.1958 -4.1955 -3.6899 -3.6849 -0.1894 -0.1881 0.8495 0.8526 2.1176 2.1230 4.9062 4.9071 10.2160 10.2187 12.8964 12.9019 13.4144 13.4176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6410 ( 3254 PWs) bands (ev): -47.2430 -47.2430 -22.0001 -22.0000 -19.3275 -19.3232 -19.1629 -19.1594 -19.1138 -19.1116 -17.4126 -17.4123 -7.4439 -7.4438 -4.7194 -4.7182 -4.2469 -4.2461 -3.7140 -3.7122 -0.3294 -0.3288 0.8834 0.8847 2.2144 2.2164 4.8753 4.8756 11.0115 11.0132 12.6799 12.6807 12.9091 12.9102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1124 0.1125 ( 3258 PWs) bands (ev): -47.2447 -47.2447 -22.0794 -22.0793 -19.3006 -19.2984 -19.1330 -19.1314 -19.1069 -19.1030 -17.3904 -17.3904 -7.5452 -7.5451 -4.4709 -4.4709 -4.0592 -4.0504 -3.7402 -3.7303 0.1395 0.1401 0.9797 0.9805 1.7833 1.7844 5.0901 5.0909 8.6430 8.6442 12.7000 12.7004 14.6379 14.6380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1124 0.2728 ( 3264 PWs) bands (ev): -47.2441 -47.2441 -22.0607 -22.0605 -19.3010 -19.2959 -19.1314 -19.1290 -19.1113 -19.1045 -17.4080 -17.4077 -7.5219 -7.5219 -4.5212 -4.5176 -4.1569 -4.1493 -3.7426 -3.7320 0.0116 0.0122 0.9772 0.9795 1.9052 1.9092 4.9393 4.9405 9.1957 9.1976 12.7236 12.7262 14.4424 14.4480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1124 0.4331 ( 3263 PWs) bands (ev): -47.2435 -47.2435 -22.0325 -22.0322 -19.3084 -19.3003 -19.1410 -19.1363 -19.1123 -19.1065 -17.4214 -17.4210 -7.4899 -7.4898 -4.6304 -4.6264 -4.2301 -4.2284 -3.7170 -3.7102 -0.1513 -0.1508 0.9571 0.9590 2.0577 2.0618 4.8369 4.8384 10.0311 10.0333 12.7323 12.7365 13.6969 13.7001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1124 0.5933 ( 3250 PWs) bands (ev): -47.2430 -47.2430 -22.0065 -22.0063 -19.3218 -19.3149 -19.1578 -19.1518 -19.1121 -19.1099 -17.4172 -17.4167 -7.4710 -7.4708 -4.7003 -4.6977 -4.2532 -4.2517 -3.7236 -3.7198 -0.2879 -0.2870 0.9458 0.9464 2.1777 2.1792 4.8284 4.8301 10.8937 10.8958 12.6240 12.6258 13.0182 13.0194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1124 0.7536 ( 3245 PWs) bands (ev): -47.2429 -47.2429 -21.9986 -21.9985 -19.3279 -19.3237 -19.1642 -19.1590 -19.1132 -19.1104 -17.4152 -17.4147 -7.4604 -7.4603 -4.7108 -4.7096 -4.2466 -4.2442 -3.7239 -3.7218 -0.3145 -0.3127 0.9022 0.9047 2.2263 2.2287 4.8888 4.8904 11.1555 11.1572 12.5433 12.5458 12.8022 12.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1124-0.5285 ( 3259 PWs) bands (ev): -47.2434 -47.2434 -22.0155 -22.0153 -19.3196 -19.3102 -19.1552 -19.1474 -19.1141 -19.1078 -17.4297 -17.4288 -7.4513 -7.4512 -4.7125 -4.7100 -4.1942 -4.1915 -3.6848 -3.6810 -0.1983 -0.1954 0.8174 0.8219 2.1803 2.1860 4.9780 4.9795 10.4697 10.4726 12.7605 12.7655 13.0323 13.0342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1124-0.3682 ( 3257 PWs) bands (ev): -47.2440 -47.2440 -22.0461 -22.0459 -19.3042 -19.2953 -19.1343 -19.1299 -19.1137 -19.1050 -17.4407 -17.4400 -7.4570 -7.4569 -4.7285 -4.7250 -4.0438 -4.0425 -3.6635 -3.6576 -0.0004 0.0023 0.7525 0.7575 2.0497 2.0573 5.0753 5.0764 9.6007 9.6037 12.8488 12.8571 13.4192 13.4245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1124-0.2080 ( 3269 PWs) bands (ev): -47.2446 -47.2446 -22.0725 -22.0723 -19.2969 -19.2931 -19.1266 -19.1241 -19.1095 -19.1034 -17.4251 -17.4246 -7.4908 -7.4907 -4.6874 -4.6834 -3.8842 -3.8760 -3.7149 -3.7049 0.1574 0.1582 0.7848 0.7891 1.8869 1.8944 5.1612 5.1620 8.8889 8.8914 12.8294 12.8362 13.7426 13.7484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1124-0.0477 ( 3253 PWs) bands (ev): -47.2449 -47.2449 -22.0841 -22.0840 -19.2984 -19.2979 -19.1312 -19.1303 -19.1038 -19.1037 -17.3973 -17.3969 -7.5325 -7.5324 -4.5695 -4.5661 -3.9139 -3.9098 -3.7249 -3.7249 0.1995 0.1995 0.8987 0.9019 1.7735 1.7785 5.1825 5.1825 8.5311 8.5324 12.7478 12.7508 14.1099 14.1126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2251 ( 3264 PWs) bands (ev): -47.2441 -47.2441 -22.0596 -22.0595 -19.3005 -19.2970 -19.1330 -19.1314 -19.1072 -19.1022 -17.4084 -17.4084 -7.5737 -7.5736 -4.4062 -4.4061 -4.2274 -4.2186 -3.7747 -3.7645 0.0269 0.0276 1.0716 1.0727 1.9224 1.9239 4.9602 4.9613 9.2065 9.2081 12.4239 12.4247 14.5135 14.5143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3853 ( 3267 PWs) bands (ev): -47.2435 -47.2435 -22.0376 -22.0374 -19.3029 -19.2969 -19.1356 -19.1324 -19.1080 -19.1030 -17.4235 -17.4232 -7.5515 -7.5514 -4.5134 -4.5087 -4.2963 -4.2941 -3.7556 -3.7482 -0.1187 -0.1178 1.0948 1.0962 2.0383 2.0404 4.8153 4.8167 9.9424 9.9439 12.3828 12.3850 13.8504 13.8524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5456 ( 3244 PWs) bands (ev): -47.2430 -47.2430 -22.0146 -22.0143 -19.3126 -19.3051 -19.1489 -19.1417 -19.1085 -19.1054 -17.4267 -17.4261 -7.5285 -7.5282 -4.6457 -4.6421 -4.2790 -4.2764 -3.7435 -3.7386 -0.2297 -0.2284 1.0702 1.0714 2.1442 2.1451 4.7876 4.7899 10.7917 10.7936 12.2739 12.2761 13.2374 13.2394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2247 0.7058 ( 3249 PWs) bands (ev): -47.2429 -47.2429 -22.0026 -22.0024 -19.3227 -19.3161 -19.1606 -19.1520 -19.1103 -19.1070 -17.4237 -17.4229 -7.5118 -7.5115 -4.6779 -4.6756 -4.2568 -4.2535 -3.7426 -3.7395 -0.2561 -0.2538 0.9967 0.9995 2.2095 2.2117 4.8703 4.8731 11.2998 11.3024 12.0970 12.0979 12.9100 12.9116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8661 ( 3251 PWs) bands (ev): -47.2433 -47.2433 -22.0116 -22.0115 -19.3206 -19.3112 -19.1575 -19.1482 -19.1114 -19.1054 -17.4362 -17.4351 -7.4927 -7.4925 -4.6828 -4.6803 -4.2053 -4.2009 -3.7034 -3.7001 -0.1620 -0.1585 0.8686 0.8735 2.2099 2.2151 5.0132 5.0159 10.7921 10.7949 12.0912 12.0929 13.0745 13.0766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2247-0.4159 ( 3257 PWs) bands (ev): -47.2440 -47.2440 -22.0372 -22.0370 -19.3060 -19.2955 -19.1386 -19.1319 -19.1107 -19.1028 -17.4588 -17.4577 -7.4774 -7.4772 -4.7347 -4.7319 -4.0572 -4.0546 -3.6475 -3.6434 0.0211 0.0253 0.7393 0.7452 2.1301 2.1372 5.1589 5.1610 9.9529 9.9559 12.0979 12.1007 13.2517 13.2537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2247-0.2557 ( 3253 PWs) bands (ev): -47.2445 -47.2445 -22.0631 -22.0629 -19.2944 -19.2891 -19.1230 -19.1200 -19.1083 -19.1010 -17.4603 -17.4596 -7.4891 -7.4890 -4.7575 -4.7542 -3.8768 -3.8753 -3.6520 -3.6468 0.1899 0.1924 0.7024 0.7072 1.9978 2.0053 5.2573 5.2583 9.2216 9.2244 12.2033 12.2068 13.3310 13.3336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2247-0.0954 ( 3267 PWs) bands (ev): -47.2448 -47.2448 -22.0761 -22.0760 -19.2943 -19.2935 -19.1262 -19.1250 -19.1024 -19.1022 -17.4326 -17.4319 -7.5313 -7.5312 -4.6795 -4.6760 -3.7713 -3.7689 -3.7599 -3.7577 0.2387 0.2387 0.8049 0.8086 1.8832 1.8897 5.2636 5.2637 8.7935 8.7956 12.3853 12.3892 13.4941 13.4990 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 = 0.0000 0.2247 0.0648 ( 3262 PWs) bands (ev): -47.2446 -47.2446 -22.0738 -22.0737 -19.2999 -19.2975 -19.1332 -19.1311 -19.1047 -19.1011 -17.4069 -17.4065 -7.5696 -7.5695 -4.5272 -4.5242 -3.9805 -3.9717 -3.7590 -3.7492 0.1645 0.1646 0.9661 0.9683 1.8535 1.8573 5.1481 5.1489 8.7856 8.7872 12.4492 12.4514 14.0334 14.0381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371 0.3376 ( 3248 PWs) bands (ev): -47.2434 -47.2434 -22.0368 -22.0367 -19.3001 -19.2969 -19.1339 -19.1338 -19.1033 -19.1000 -17.4290 -17.4290 -7.6036 -7.6035 -4.4304 -4.4253 -4.3341 -4.3341 -3.7914 -3.7853 -0.1002 -0.0998 1.1916 1.1924 2.0656 2.0668 4.8523 4.8531 10.0002 10.0013 12.0552 12.0562 13.8297 13.8315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371 0.4979 ( 3248 PWs) bands (ev): -47.2430 -47.2430 -22.0206 -22.0204 -19.3041 -19.2989 -19.1401 -19.1351 -19.1034 -19.1004 -17.4368 -17.4364 -7.5879 -7.5878 -4.5839 -4.5802 -4.2990 -4.2961 -3.7744 -3.7701 -0.1939 -0.1930 1.2045 1.2055 2.1370 2.1375 4.7824 4.7841 10.7436 10.7446 11.8686 11.8702 13.3424 13.3447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371 0.6581 ( 3247 PWs) bands (ev): -47.2429 -47.2429 -22.0102 -22.0100 -19.3132 -19.3064 -19.1520 -19.1430 -19.1056 -19.1025 -17.4341 -17.4333 -7.5729 -7.5726 -4.6230 -4.6201 -4.2830 -4.2790 -3.7609 -3.7577 -0.2041 -0.2023 1.1335 1.1357 2.1838 2.1854 4.8471 4.8501 11.3539 11.3563 11.5825 11.5836 13.1494 13.1518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371 0.8184 ( 3238 PWs) bands (ev): -47.2433 -47.2433 -22.0140 -22.0139 -19.3167 -19.3079 -19.1551 -19.1451 -19.1073 -19.1022 -17.4404 -17.4393 -7.5524 -7.5521 -4.6247 -4.6216 -4.2318 -4.2267 -3.7270 -3.7246 -0.1132 -0.1102 0.9842 0.9881 2.1976 2.2015 5.0092 5.0125 11.0589 11.0613 11.4951 11.4970 13.2267 13.2307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371 0.9786 ( 3245 PWs) bands (ev): -47.2439 -47.2439 -22.0329 -22.0327 -19.3068 -19.2961 -19.1416 -19.1336 -19.1069 -19.1001 -17.4664 -17.4651 -7.5237 -7.5234 -4.6966 -4.6944 -4.0795 -4.0754 -3.6610 -3.6583 0.0565 0.0606 0.8030 0.8082 2.1636 2.1689 5.1999 5.2027 10.3597 10.3622 11.2911 11.2928 13.3586 13.3625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371-0.3034 ( 3254 PWs) bands (ev): -47.2444 -47.2444 -22.0552 -22.0550 -19.2931 -19.2865 -19.1223 -19.1191 -19.1049 -19.0978 -17.4867 -17.4860 -7.5087 -7.5086 -4.7698 -4.7678 -3.9045 -3.9028 -3.6155 -3.6124 0.2229 0.2264 0.6888 0.6935 2.0829 2.0885 5.3379 5.3394 9.6526 9.6551 11.2838 11.2849 13.3508 13.3525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371-0.1431 ( 3264 PWs) bands (ev): -47.2447 -47.2447 -22.0670 -22.0669 -19.2893 -19.2887 -19.1202 -19.1194 -19.1000 -19.0996 -17.4732 -17.4726 -7.5314 -7.5313 -4.7501 -4.7476 -3.8126 -3.8125 -3.6547 -3.6513 0.2813 0.2813 0.7289 0.7315 1.9972 2.0023 5.3592 5.3592 9.1950 9.1973 11.5606 11.5615 13.3132 13.3154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371 0.0171 ( 3255 PWs) bands (ev): -47.2445 -47.2445 -22.0646 -22.0645 -19.2980 -19.2939 -19.1314 -19.1280 -19.1025 -19.0987 -17.4395 -17.4387 -7.5767 -7.5765 -4.6258 -4.6230 -3.9072 -3.9033 -3.7334 -3.7274 0.2007 0.2015 0.8995 0.9015 1.9606 1.9644 5.2425 5.2436 9.1067 9.1088 11.9660 11.9682 13.4231 13.4280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371 0.1774 ( 3259 PWs) bands (ev): -47.2440 -47.2440 -22.0527 -22.0526 -19.3014 -19.2978 -19.1364 -19.1335 -19.1037 -19.0999 -17.4221 -17.4217 -7.6056 -7.6054 -4.4641 -4.4614 -4.1597 -4.1551 -3.7801 -3.7728 0.0480 0.0483 1.0846 1.0854 1.9924 1.9945 5.0369 5.0381 9.4029 9.4046 12.1292 12.1309 13.8767 13.8810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4495 0.4502 ( 3231 PWs) bands (ev): -47.2429 -47.2429 -22.0218 -22.0217 -19.2995 -19.2982 -19.1353 -19.1351 -19.0992 -19.0981 -17.4426 -17.4426 -7.6218 -7.6218 -4.5613 -4.5597 -4.2882 -4.2882 -3.7995 -3.7975 -0.1813 -0.1812 1.2777 1.2779 2.1499 2.1503 4.8050 4.8052 10.8190 10.8196 11.5864 11.5871 13.3241 13.3250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4495 0.6104 ( 3244 PWs) bands (ev): -47.2429 -47.2429 -22.0177 -22.0176 -19.3040 -19.2999 -19.1420 -19.1364 -19.1007 -19.0990 -17.4417 -17.4412 -7.6158 -7.6156 -4.5763 -4.5741 -4.2912 -4.2876 -3.7877 -3.7856 -0.1826 -0.1817 1.2480 1.2491 2.1654 2.1661 4.8284 4.8303 11.0723 11.0734 11.4659 11.4671 13.2953 13.2970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4495 0.7707 ( 3238 PWs) bands (ev): -47.2433 -47.2433 -22.0215 -22.0214 -19.3097 -19.3029 -19.1486 -19.1402 -19.1032 -19.0998 -17.4403 -17.4394 -7.6031 -7.6028 -4.5490 -4.5451 -4.2660 -4.2606 -3.7552 -3.7529 -0.0884 -0.0866 1.1157 1.1179 2.1599 2.1619 4.9769 4.9799 10.6672 10.6686 11.6167 11.6189 13.4176 13.4235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4495 0.9309 ( 3246 PWs) bands (ev): -47.2439 -47.2439 -22.0352 -22.0351 -19.3060 -19.2969 -19.1422 -19.1345 -19.1036 -19.0984 -17.4599 -17.4588 -7.5732 -7.5729 -4.6346 -4.6324 -4.0994 -4.0954 -3.6914 -3.6898 0.0764 0.0792 0.9140 0.9172 2.1397 2.1424 5.1878 5.1907 10.2873 10.2888 11.2058 11.2076 13.3861 13.3918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4495 1.0912 ( 3250 PWs) bands (ev): -47.2444 -47.2444 -22.0523 -22.0523 -19.2935 -19.2866 -19.1246 -19.1206 -19.1020 -19.0959 -17.4918 -17.4910 -7.5385 -7.5384 -4.7457 -4.7448 -3.9195 -3.9171 -3.6213 -3.6201 0.2403 0.2435 0.7350 0.7384 2.1066 2.1091 5.3657 5.3674 9.9791 9.9802 10.7221 10.7233 13.4062 13.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4495-0.1909 ( 3252 PWs) bands (ev): -47.2446 -47.2446 -22.0611 -22.0610 -19.2860 -19.2857 -19.1163 -19.1160 -19.0975 -19.0972 -17.4999 -17.4996 -7.5322 -7.5322 -4.7780 -4.7771 -3.8416 -3.8416 -3.6042 -3.6029 0.3080 0.3080 0.6911 0.6921 2.0724 2.0742 5.4235 5.4235 9.6727 9.6742 10.7544 10.7549 13.3754 13.3760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4495-0.0306 ( 3251 PWs) bands (ev): -47.2444 -47.2444 -22.0561 -22.0560 -19.2954 -19.2895 -19.1281 -19.1240 -19.1013 -19.0966 -17.4731 -17.4722 -7.5647 -7.5645 -4.6992 -4.6976 -3.9126 -3.9112 -3.6636 -3.6615 0.2312 0.2332 0.8148 0.8166 2.0581 2.0594 5.3284 5.3300 9.5725 9.5745 11.2178 11.2189 13.3401 13.3438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4495 0.1297 ( 3247 PWs) bands (ev): -47.2439 -47.2439 -22.0430 -22.0430 -19.3038 -19.2976 -19.1401 -19.1344 -19.1022 -19.0984 -17.4424 -17.4416 -7.6049 -7.6047 -4.5562 -4.5536 -4.1153 -4.1129 -3.7387 -3.7353 0.0693 0.0706 1.0232 1.0242 2.0747 2.0759 5.1270 5.1291 9.7828 9.7847 11.7269 11.7289 13.4175 13.4232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4495 0.2899 ( 3243 PWs) bands (ev): -47.2433 -47.2433 -22.0304 -22.0304 -19.3028 -19.2990 -19.1403 -19.1358 -19.1012 -19.0991 -17.4358 -17.4353 -7.6232 -7.6230 -4.4759 -4.4717 -4.2939 -4.2897 -3.7890 -3.7854 -0.0891 -0.0885 1.1991 1.1996 2.1133 2.1144 4.9192 4.9208 10.2427 10.2441 11.8252 11.8265 13.6828 13.6868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0216 0.0613 ( 3263 PWs) bands (ev): -47.2449 -47.2449 -22.0822 -22.0821 -19.2975 -19.2969 -19.1301 -19.1290 -19.1035 -19.1034 -17.4058 -17.4053 -7.5321 -7.5320 -4.6026 -4.5990 -3.8712 -3.8666 -3.7350 -3.7349 0.2090 0.2091 0.8729 0.8765 1.8015 1.8073 5.2018 5.2018 8.5899 8.5914 12.6899 12.6936 13.9260 13.9300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0216 0.2216 ( 3264 PWs) bands (ev): -47.2446 -47.2446 -22.0699 -22.0698 -19.2961 -19.2919 -19.1254 -19.1227 -19.1094 -19.1029 -17.4351 -17.4345 -7.4879 -7.4878 -4.7140 -4.7101 -3.8733 -3.8673 -3.6989 -3.6905 0.1659 0.1671 0.7551 0.7595 1.9187 1.9264 5.1875 5.1883 8.9723 8.9749 12.7261 12.7330 13.5574 13.5632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0216 0.3819 ( 3255 PWs) bands (ev): -47.2440 -47.2440 -22.0433 -22.0431 -19.3047 -19.2953 -19.1355 -19.1304 -19.1130 -19.1045 -17.4465 -17.4457 -7.4591 -7.4590 -4.7363 -4.7330 -4.0451 -4.0441 -3.6555 -3.6502 0.0032 0.0064 0.7401 0.7455 2.0757 2.0833 5.1018 5.1032 9.6924 9.6955 12.6919 12.6986 13.3000 13.3038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0216 0.5421 ( 3252 PWs) bands (ev): -47.2434 -47.2434 -22.0138 -22.0136 -19.3204 -19.3109 -19.1563 -19.1480 -19.1135 -19.1072 -17.4316 -17.4307 -7.4598 -7.4596 -4.7074 -4.7050 -4.1963 -4.1930 -3.6883 -3.6847 -0.1918 -0.1887 0.8239 0.8286 2.1931 2.1988 4.9926 4.9945 10.5552 10.5581 12.5940 12.5972 13.0177 13.0187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0216 0.7024 ( 3247 PWs) bands (ev): -47.2429 -47.2429 -21.9992 -21.9991 -19.3270 -19.3221 -19.1638 -19.1575 -19.1125 -19.1096 -17.4172 -17.4165 -7.4724 -7.4722 -4.7042 -4.7026 -4.2475 -4.2447 -3.7293 -3.7268 -0.3002 -0.2982 0.9223 0.9250 2.2239 2.2262 4.8856 4.8877 11.2002 11.2022 12.4406 12.4427 12.8112 12.8133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0216-0.5797 ( 3252 PWs) bands (ev): -47.2430 -47.2430 -22.0088 -22.0086 -19.3194 -19.3120 -19.1556 -19.1489 -19.1113 -19.1089 -17.4196 -17.4190 -7.4855 -7.4852 -4.6880 -4.6851 -4.2587 -4.2569 -3.7284 -3.7242 -0.2707 -0.2696 0.9766 0.9773 2.1664 2.1677 4.8143 4.8162 10.8623 10.8645 12.5467 12.5488 13.0757 13.0770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0216-0.4194 ( 3263 PWs) bands (ev): -47.2435 -47.2435 -22.0345 -22.0342 -19.3066 -19.2990 -19.1391 -19.1348 -19.1112 -19.1056 -17.4216 -17.4212 -7.5067 -7.5065 -4.6001 -4.5959 -4.2469 -4.2449 -3.7271 -3.7200 -0.1405 -0.1398 0.9964 0.9981 2.0469 2.0505 4.8246 4.8262 9.9938 9.9959 12.6411 12.6446 13.7596 13.7623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0216-0.2592 ( 3264 PWs) bands (ev): -47.2441 -47.2441 -22.0610 -22.0609 -19.3007 -19.2962 -19.1317 -19.1295 -19.1102 -19.1039 -17.4067 -17.4064 -7.5375 -7.5374 -4.4788 -4.4758 -4.1856 -4.1775 -3.7525 -3.7419 0.0154 0.0162 1.0112 1.0130 1.9026 1.9056 4.9381 4.9394 9.1812 9.1829 12.6386 12.6405 14.4947 14.4989 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 0.0216-0.0989 ( 3253 PWs) bands (ev): -47.2447 -47.2447 -22.0784 -22.0783 -19.3005 -19.2984 -19.1332 -19.1316 -19.1062 -19.1025 -17.3929 -17.3927 -7.5535 -7.5534 -4.4737 -4.4724 -4.0497 -4.0408 -3.7455 -3.7356 0.1446 0.1451 0.9842 0.9854 1.7962 1.7979 5.1009 5.1017 8.6646 8.6659 12.6378 12.6386 14.5519 14.5541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1340 0.1739 ( 3260 PWs) bands (ev): -47.2446 -47.2446 -22.0713 -22.0713 -19.2995 -19.2967 -19.1328 -19.1304 -19.1040 -19.1005 -17.4151 -17.4146 -7.5736 -7.5735 -4.5562 -4.5531 -3.9502 -3.9419 -3.7601 -3.7506 0.1744 0.1746 0.9505 0.9528 1.8828 1.8869 5.1732 5.1740 8.8601 8.8619 12.3473 12.3499 13.8083 13.8134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1340 0.3341 ( 3253 PWs) bands (ev): -47.2440 -47.2440 -22.0503 -22.0502 -19.3020 -19.2953 -19.1351 -19.1302 -19.1080 -19.1015 -17.4338 -17.4330 -7.5140 -7.5139 -4.6559 -4.6527 -4.0698 -4.0675 -3.7053 -3.6993 0.0271 0.0283 0.8797 0.8823 2.0244 2.0294 5.0587 5.0604 9.5362 9.5388 12.4364 12.4410 13.6149 13.6206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1340 0.4944 ( 3247 PWs) bands (ev): -47.2434 -47.2434 -22.0225 -22.0224 -19.3153 -19.3055 -19.1521 -19.1427 -19.1089 -19.1038 -17.4290 -17.4280 -7.4716 -7.4714 -4.7148 -4.7118 -4.1882 -4.1849 -3.7023 -3.6984 -0.1548 -0.1528 0.8638 0.8662 2.1559 2.1599 4.9495 4.9523 10.4128 10.4157 12.5168 12.5222 13.3009 13.3051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1340 0.6547 ( 3250 PWs) bands (ev): -47.2430 -47.2430 -22.0029 -22.0029 -19.3284 -19.3198 -19.1661 -19.1552 -19.1088 -19.1063 -17.4141 -17.4131 -7.4576 -7.4574 -4.7516 -4.7494 -4.2162 -4.2127 -3.7409 -3.7389 -0.2779 -0.2757 0.8874 0.8888 2.2265 2.2281 4.8806 4.8839 11.2046 11.2077 12.5701 12.5750 12.7522 12.7553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1340 0.8149 ( 3244 PWs) bands (ev): -47.2430 -47.2430 -22.0049 -22.0049 -19.3263 -19.3175 -19.1641 -19.1534 -19.1085 -19.1061 -17.4151 -17.4141 -7.4633 -7.4631 -4.7433 -4.7408 -4.2232 -4.2199 -3.7392 -3.7367 -0.2728 -0.2709 0.9050 0.9058 2.2153 2.2166 4.8676 4.8709 11.1168 11.1197 12.5371 12.5411 12.8888 12.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1340-0.4671 ( 3254 PWs) bands (ev): -47.2434 -47.2434 -22.0267 -22.0266 -19.3120 -19.3030 -19.1483 -19.1399 -19.1085 -19.1034 -17.4275 -17.4266 -7.4896 -7.4894 -4.6807 -4.6774 -4.2039 -4.2011 -3.7122 -3.7076 -0.1463 -0.1449 0.9162 0.9180 2.1272 2.1307 4.9176 4.9201 10.2785 10.2811 12.5140 12.5190 13.4898 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 = 0.1429 0.1340-0.3069 ( 3257 PWs) bands (ev): -47.2440 -47.2440 -22.0536 -22.0535 -19.3014 -19.2959 -19.1346 -19.1306 -19.1073 -19.1015 -17.4248 -17.4242 -7.5404 -7.5403 -4.5873 -4.5840 -4.0998 -4.0960 -3.7348 -3.7275 0.0289 0.0294 0.9552 0.9572 1.9900 1.9942 5.0260 5.0276 9.4145 9.4168 12.4288 12.4324 13.8405 13.8460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1340-0.1466 ( 3264 PWs) bands (ev): -47.2446 -47.2446 -22.0727 -22.0727 -19.3009 -19.2988 -19.1348 -19.1330 -19.1035 -19.1005 -17.4051 -17.4048 -7.5940 -7.5939 -4.4803 -4.4779 -4.0092 -4.0007 -3.7696 -3.7602 0.1710 0.1712 1.0107 1.0122 1.8577 1.8603 5.1556 5.1563 8.7858 8.7872 12.3324 12.3338 14.0722 14.0765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1340 0.0136 ( 3265 PWs) bands (ev): -47.2448 -47.2448 -22.0790 -22.0789 -19.3018 -19.3013 -19.1360 -19.1354 -19.1008 -19.1007 -17.3975 -17.3973 -7.6100 -7.6100 -4.4543 -4.4532 -3.9789 -3.9776 -3.7506 -3.7505 0.2271 0.2271 1.0170 1.0177 1.8095 1.8106 5.2223 5.2223 8.5778 8.5781 12.2985 12.2990 14.1590 14.1623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2464 0.2864 ( 3255 PWs) bands (ev): -47.2440 -47.2440 -22.0500 -22.0499 -19.3020 -19.2978 -19.1375 -19.1338 -19.1030 -19.0994 -17.4276 -17.4271 -7.6089 -7.6087 -4.4911 -4.4884 -4.1410 -4.1377 -3.7721 -3.7660 0.0545 0.0550 1.0739 1.0744 2.0161 2.0181 5.0635 5.0649 9.4937 9.4955 12.0333 12.0352 13.6956 13.7005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2464 0.4467 ( 3254 PWs) bands (ev): -47.2434 -47.2434 -22.0281 -22.0280 -19.3093 -19.3012 -19.1470 -19.1381 -19.1044 -19.1004 -17.4313 -17.4304 -7.5378 -7.5376 -4.6270 -4.6234 -4.2310 -4.2271 -3.7332 -3.7292 -0.1188 -0.1175 1.0083 1.0088 2.1327 2.1345 4.9281 4.9310 10.3276 10.3299 12.1441 12.1475 13.7437 13.7470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2464 0.6069 ( 3244 PWs) bands (ev): -47.2430 -47.2430 -22.0087 -22.0086 -19.3232 -19.3131 -19.1624 -19.1495 -19.1050 -19.1023 -17.4187 -17.4175 -7.4881 -7.4879 -4.7355 -4.7327 -4.2267 -4.2225 -3.7508 -3.7478 -0.2378 -0.2357 0.9486 0.9492 2.2126 2.2132 4.8615 4.8654 11.1816 11.1847 12.2076 12.2111 13.1412 13.1422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2464 0.7672 ( 3247 PWs) bands (ev): -47.2430 -47.2430 -22.0048 -22.0048 -19.3283 -19.3177 -19.1671 -19.1532 -19.1055 -19.1028 -17.4154 -17.4142 -7.4690 -7.4687 -4.7666 -4.7640 -4.2002 -4.1961 -3.7569 -3.7549 -0.2441 -0.2414 0.8960 0.8975 2.2323 2.2333 4.8819 4.8862 11.3940 11.3979 12.2677 12.2718 12.8238 12.8266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2464 0.9274 ( 3239 PWs) bands (ev): -47.2433 -47.2433 -22.0204 -22.0203 -19.3169 -19.3061 -19.1554 -19.1435 -19.1056 -19.1010 -17.4328 -17.4315 -7.4817 -7.4815 -4.7315 -4.7285 -4.1795 -4.1749 -3.7082 -3.7052 -0.1303 -0.1276 0.8608 0.8629 2.1847 2.1872 4.9811 4.9848 10.6649 10.6676 12.1025 12.1065 13.3675 13.3714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2464-0.3546 ( 3250 PWs) bands (ev): -47.2440 -47.2440 -22.0446 -22.0446 -19.3028 -19.2953 -19.1381 -19.1313 -19.1047 -19.0990 -17.4469 -17.4459 -7.5329 -7.5327 -4.6707 -4.6681 -4.0726 -4.0704 -3.6917 -3.6880 0.0494 0.0512 0.8796 0.8816 2.0810 2.0840 5.1212 5.1236 9.7982 9.8007 11.9296 11.9325 13.5131 13.5183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2464-0.1943 ( 3259 PWs) bands (ev): -47.2445 -47.2445 -22.0632 -22.0632 -19.3000 -19.2959 -19.1343 -19.1308 -19.1013 -19.0983 -17.4350 -17.4344 -7.6096 -7.6094 -4.5720 -4.5694 -3.9266 -3.9221 -3.7578 -3.7516 0.2083 0.2089 0.9632 0.9644 1.9594 1.9620 5.2476 5.2486 9.0968 9.0986 11.8741 11.8758 13.3919 13.3969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2464-0.0341 ( 3265 PWs) bands (ev): -47.2448 -47.2448 -22.0698 -22.0698 -19.3043 -19.3021 -19.1390 -19.1370 -19.0988 -19.0984 -17.4138 -17.4135 -7.6672 -7.6671 -4.4436 -4.4417 -3.9334 -3.9313 -3.7908 -3.7908 0.2693 0.2693 1.0640 1.0646 1.8850 1.8862 5.2932 5.2932 8.7629 8.7636 11.8992 11.9000 13.4456 13.4490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2464 0.1262 ( 3273 PWs) bands (ev): -47.2446 -47.2446 -22.0649 -22.0649 -19.3037 -19.3025 -19.1388 -19.1378 -19.1004 -19.0987 -17.4124 -17.4123 -7.6657 -7.6655 -4.3962 -4.3953 -4.0339 -4.0264 -3.8063 -3.7981 0.2062 0.2063 1.1081 1.1083 1.9109 1.9119 5.2150 5.2155 8.9123 8.9134 11.9496 11.9500 13.6074 13.6092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3587 0.3990 ( 3245 PWs) bands (ev): -47.2433 -47.2433 -22.0280 -22.0279 -19.3046 -19.2999 -19.1427 -19.1369 -19.1014 -19.0991 -17.4374 -17.4368 -7.6214 -7.6212 -4.4955 -4.4913 -4.2855 -4.2806 -3.7805 -3.7775 -0.0873 -0.0864 1.1833 1.1842 2.1272 2.1283 4.9379 4.9399 10.3471 10.3485 11.7696 11.7713 13.6025 13.6076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3587 0.5592 ( 3238 PWs) bands (ev): -47.2429 -47.2429 -22.0137 -22.0137 -19.3142 -19.3058 -19.1541 -19.1427 -19.1023 -19.0997 -17.4289 -17.4279 -7.5483 -7.5481 -4.6578 -4.6546 -4.2753 -4.2703 -3.7582 -3.7550 -0.2108 -0.2093 1.0843 1.0853 2.1944 2.1950 4.8479 4.8515 11.1672 11.1695 11.7427 11.7451 13.4265 13.4311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3587 0.7195 ( 3243 PWs) bands (ev): -47.2429 -47.2429 -22.0085 -22.0085 -19.3234 -19.3127 -19.1632 -19.1491 -19.1034 -19.1006 -17.4204 -17.4191 -7.5003 -7.5000 -4.7337 -4.7308 -4.2261 -4.2214 -3.7573 -3.7546 -0.2228 -0.2204 0.9634 0.9646 2.2213 2.2219 4.8713 4.8756 11.4254 11.4291 11.8878 11.8907 13.1678 13.1688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3587 0.8797 ( 3232 PWs) bands (ev): -47.2433 -47.2433 -22.0186 -22.0185 -19.3183 -19.3068 -19.1576 -19.1442 -19.1039 -19.0997 -17.4352 -17.4338 -7.4866 -7.4863 -4.7419 -4.7390 -4.1733 -4.1681 -3.7118 -3.7096 -0.1150 -0.1119 0.8556 0.8577 2.2022 2.2032 4.9991 5.0033 10.9492 10.9517 11.7283 11.7317 13.4074 13.4111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3587 1.0400 ( 3250 PWs) bands (ev): -47.2439 -47.2439 -22.0382 -22.0382 -19.3041 -19.2947 -19.1403 -19.1315 -19.1036 -19.0977 -17.4626 -17.4613 -7.5183 -7.5181 -4.7210 -4.7189 -4.0683 -4.0643 -3.6606 -3.6586 0.0653 0.0684 0.8130 0.8156 2.1411 2.1421 5.1795 5.1826 10.2662 10.2683 11.3009 11.3030 13.5678 13.5725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3587-0.2421 ( 3254 PWs) bands (ev): -47.2444 -47.2444 -22.0543 -22.0543 -19.2980 -19.2912 -19.1314 -19.1267 -19.1008 -19.0967 -17.4687 -17.4678 -7.5953 -7.5951 -4.6538 -4.6523 -3.9226 -3.9213 -3.6877 -3.6859 0.2385 0.2403 0.8704 0.8722 2.0574 2.0582 5.3332 5.3347 9.5672 9.5690 11.1794 11.1804 13.2622 13.2666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3587-0.0818 ( 3266 PWs) bands (ev): -47.2447 -47.2447 -22.0589 -22.0588 -19.3039 -19.2975 -19.1386 -19.1332 -19.0987 -19.0971 -17.4474 -17.4466 -7.6807 -7.6804 -4.5241 -4.5225 -3.8372 -3.8371 -3.8061 -3.8045 0.3142 0.3142 1.0133 1.0144 1.9885 1.9892 5.3838 5.3838 9.1480 9.1492 11.3302 11.3302 12.9978 13.0023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3587 0.0785 ( 3263 PWs) bands (ev): -47.2445 -47.2445 -22.0535 -22.0535 -19.3075 -19.3045 -19.1430 -19.1405 -19.0994 -19.0984 -17.4285 -17.4281 -7.7210 -7.7207 -4.3791 -4.3778 -4.0070 -4.0019 -3.8316 -3.8258 0.2495 0.2500 1.1652 1.1659 1.9782 1.9792 5.2939 5.2944 9.1678 9.1688 11.5675 11.5680 12.9826 12.9854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3587 0.2387 ( 3259 PWs) bands (ev): -47.2439 -47.2439 -22.0425 -22.0425 -19.3037 -19.3027 -19.1406 -19.1397 -19.1005 -19.0997 -17.4309 -17.4308 -7.6933 -7.6930 -4.3299 -4.3288 -4.2147 -4.2108 -3.8304 -3.8257 0.0911 0.0917 1.2254 1.2258 2.0395 2.0408 5.1116 5.1121 9.6171 9.6184 11.6995 11.7000 13.2711 13.2734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4711 0.5115 ( 3247 PWs) bands (ev): -47.2429 -47.2429 -22.0158 -22.0157 -19.3063 -19.3012 -19.1447 -19.1378 -19.1020 -19.0997 -17.4401 -17.4395 -7.6068 -7.6065 -4.5867 -4.5841 -4.2920 -4.2879 -3.7798 -3.7772 -0.1859 -0.1848 1.2218 1.2232 2.1699 2.1709 4.8339 4.8361 11.1745 11.1757 11.4577 11.4591 13.2737 13.2758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4711 0.6718 ( 3237 PWs) bands (ev): -47.2429 -47.2429 -22.0142 -22.0142 -19.3142 -19.3057 -19.1537 -19.1426 -19.1030 -19.1004 -17.4278 -17.4268 -7.5414 -7.5412 -4.6613 -4.6580 -4.2737 -4.2689 -3.7557 -3.7523 -0.2154 -0.2140 1.0744 1.0752 2.1884 2.1888 4.8392 4.8427 11.0561 11.0584 11.8817 11.8841 13.4226 13.4267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4711 0.8320 ( 3244 PWs) bands (ev): -47.2433 -47.2433 -22.0221 -22.0220 -19.3151 -19.3047 -19.1540 -19.1421 -19.1042 -19.1000 -17.4335 -17.4323 -7.5018 -7.5015 -4.7071 -4.7040 -4.1926 -4.1879 -3.7149 -3.7120 -0.1198 -0.1175 0.9042 0.9057 2.1774 2.1789 4.9750 4.9787 10.6414 10.6439 12.0066 12.0104 13.5240 13.5288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4711 0.9923 ( 3249 PWs) bands (ev): -47.2439 -47.2439 -22.0375 -22.0375 -19.3043 -19.2945 -19.1400 -19.1313 -19.1046 -19.0982 -17.4646 -17.4633 -7.5025 -7.5023 -4.7404 -4.7383 -4.0621 -4.0581 -3.6513 -3.6491 0.0600 0.0636 0.7782 0.7817 2.1475 2.1503 5.1832 5.1863 10.2885 10.2908 11.3277 11.3298 13.5412 13.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4711 1.1525 ( 3249 PWs) bands (ev): -47.2444 -47.2444 -22.0502 -22.0501 -19.2957 -19.2873 -19.1270 -19.1225 -19.1023 -19.0965 -17.4904 -17.4895 -7.5574 -7.5572 -4.7157 -4.7148 -3.9267 -3.9244 -3.6353 -3.6339 0.2455 0.2487 0.7615 0.7655 2.1119 2.1157 5.3724 5.3741 9.9995 10.0006 10.6995 10.7007 13.3318 13.3354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4711-0.1295 ( 3259 PWs) bands (ev): -47.2446 -47.2446 -22.0514 -22.0513 -19.3006 -19.2904 -19.1341 -19.1261 -19.1000 -19.0971 -17.4825 -17.4816 -7.6477 -7.6474 -4.6074 -4.6072 -3.8659 -3.8659 -3.7058 -3.7056 0.3414 0.3415 0.8807 0.8841 2.0809 2.0853 5.4514 5.4514 9.6805 9.6815 10.6677 10.6691 13.0307 13.0352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4711 0.0307 ( 3250 PWs) bands (ev): -47.2444 -47.2444 -22.0425 -22.0424 -19.3093 -19.3009 -19.1445 -19.1379 -19.1015 -19.0989 -17.4558 -17.4550 -7.7198 -7.7195 -4.4518 -4.4508 -3.9757 -3.9745 -3.7877 -3.7868 0.2821 0.2835 1.0963 1.0999 2.0636 2.0676 5.3724 5.3735 9.6240 9.6250 11.0400 11.0408 12.7683 12.7726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4711 0.1910 ( 3251 PWs) bands (ev): -47.2439 -47.2439 -22.0313 -22.0311 -19.3084 -19.3052 -19.1453 -19.1429 -19.1031 -19.1008 -17.4425 -17.4421 -7.7307 -7.7303 -4.3239 -4.3212 -4.2031 -4.2000 -3.8327 -3.8311 0.1255 0.1268 1.2673 1.2692 2.0774 2.0796 5.1751 5.1761 9.9395 9.9405 11.4243 11.4255 12.8089 12.8123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4711 0.3513 ( 3238 PWs) bands (ev): -47.2433 -47.2433 -22.0223 -22.0221 -19.3036 -19.3015 -19.1407 -19.1394 -19.1026 -19.1006 -17.4445 -17.4444 -7.6813 -7.6809 -4.4371 -4.4360 -4.2736 -4.2721 -3.8195 -3.8190 -0.0524 -0.0513 1.3018 1.3029 2.1249 2.1260 4.9631 4.9638 10.5160 10.5169 11.5418 11.5430 13.2334 13.2368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4279-0.3888 ( 3250 PWs) bands (ev): -47.2430 -47.2430 -22.0193 -22.0191 -19.3063 -19.3001 -19.1423 -19.1364 -19.1050 -19.1018 -17.4342 -17.4337 -7.5725 -7.5723 -4.5989 -4.5951 -4.2968 -4.2938 -3.7646 -3.7600 -0.2012 -0.2001 1.1694 1.1705 2.1362 2.1367 4.7800 4.7820 10.7479 10.7492 11.9767 11.9785 13.3319 13.3344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4279-0.2286 ( 3250 PWs) bands (ev): -47.2434 -47.2434 -22.0293 -22.0291 -19.3092 -19.3010 -19.1459 -19.1378 -19.1063 -19.1018 -17.4285 -17.4277 -7.5202 -7.5200 -4.6380 -4.6344 -4.2248 -4.2217 -3.7276 -3.7229 -0.1299 -0.1288 0.9833 0.9842 2.1169 2.1195 4.9075 4.9101 10.2380 10.2404 12.3344 12.3383 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 = 0.1429-0.4279-0.0683 ( 3252 PWs) bands (ev): -47.2440 -47.2440 -22.0429 -22.0427 -19.3034 -19.2947 -19.1374 -19.1305 -19.1074 -19.1004 -17.4519 -17.4509 -7.4925 -7.4923 -4.7260 -4.7233 -4.0545 -4.0522 -3.6642 -3.6603 0.0364 0.0392 0.7909 0.7945 2.0971 2.1020 5.1310 5.1334 9.8506 9.8535 12.0503 12.0535 13.4270 13.4306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4279 0.0920 ( 3253 PWs) bands (ev): -47.2444 -47.2444 -22.0529 -22.0527 -19.2945 -19.2862 -19.1228 -19.1198 -19.1057 -19.0985 -17.4896 -17.4888 -7.5113 -7.5111 -4.7607 -4.7585 -3.9097 -3.9080 -3.6148 -3.6115 0.2248 0.2289 0.6791 0.6847 2.0965 2.1033 5.3477 5.3492 9.6900 9.6926 11.2790 11.2801 13.2899 13.2923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4279 0.2522 ( 3256 PWs) bands (ev): -47.2446 -47.2446 -22.0509 -22.0506 -19.2965 -19.2847 -19.1270 -19.1186 -19.1022 -19.0983 -17.5027 -17.5019 -7.5819 -7.5816 -4.6883 -4.6868 -3.8668 -3.8667 -3.6411 -3.6385 0.3400 0.3400 0.7177 0.7226 2.1180 2.1257 5.4613 5.4613 9.8071 9.8087 10.6938 10.6943 13.1029 13.1069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4279-1.0298 ( 3246 PWs) bands (ev): -47.2443 -47.2443 -22.0371 -22.0368 -19.3075 -19.2945 -19.1416 -19.1317 -19.1048 -19.1006 -17.4816 -17.4805 -7.6656 -7.6652 -4.5399 -4.5386 -3.9699 -3.9673 -3.7209 -3.7187 0.2842 0.2873 0.9285 0.9347 2.1374 2.1450 5.4138 5.4151 10.1382 10.1390 10.5871 10.5888 12.9111 12.9159 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 = 0.1429-0.4279-0.8696 ( 3242 PWs) bands (ev): -47.2438 -47.2438 -22.0215 -22.0213 -19.3131 -19.3053 -19.1490 -19.1432 -19.1081 -19.1029 -17.4567 -17.4559 -7.7098 -7.7094 -4.3961 -4.3931 -4.1793 -4.1748 -3.7876 -3.7858 0.1318 0.1344 1.1725 1.1777 2.1339 2.1397 5.2244 5.2262 10.4532 10.4538 11.0494 11.0507 12.7643 12.7694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4279-0.7093 ( 3237 PWs) bands (ev): -47.2432 -47.2432 -22.0136 -22.0133 -19.3082 -19.3041 -19.1447 -19.1418 -19.1083 -19.1036 -17.4495 -17.4492 -7.6937 -7.6931 -4.4488 -4.4467 -4.2571 -4.2549 -3.8130 -3.8107 -0.0319 -0.0301 1.3065 1.3090 2.1295 2.1318 4.9855 4.9868 10.8589 10.8595 11.4310 11.4334 12.9550 12.9602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4279-0.5491 ( 3252 PWs) bands (ev): -47.2429 -47.2429 -22.0139 -22.0136 -19.3041 -19.2995 -19.1385 -19.1370 -19.1057 -19.1020 -17.4469 -17.4468 -7.6368 -7.6364 -4.5721 -4.5695 -4.2668 -4.2660 -3.7932 -3.7896 -0.1574 -0.1559 1.2907 1.2922 2.1382 2.1387 4.8107 4.8117 11.1499 11.1510 11.5110 11.5122 13.0854 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 = 0.1429-0.3155-0.2763 ( 3263 PWs) bands (ev): -47.2435 -47.2435 -22.0367 -22.0365 -19.3042 -19.2976 -19.1367 -19.1330 -19.1094 -19.1041 -17.4225 -17.4221 -7.5335 -7.5334 -4.5490 -4.5445 -4.2760 -4.2738 -3.7438 -3.7364 -0.1264 -0.1255 1.0565 1.0580 2.0385 2.0412 4.8152 4.8167 9.9550 9.9568 12.4877 12.4904 13.8276 13.8297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3155-0.1160 ( 3258 PWs) bands (ev): -47.2440 -47.2440 -22.0516 -22.0515 -19.3022 -19.2952 -19.1337 -19.1295 -19.1105 -19.1032 -17.4305 -17.4298 -7.4939 -7.4938 -4.6686 -4.6651 -4.0637 -4.0609 -3.7000 -3.6932 0.0156 0.0167 0.8514 0.8546 2.0071 2.0130 5.0378 5.0394 9.4758 9.4785 12.6652 12.6711 13.6554 13.6617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3155 0.0442 ( 3252 PWs) bands (ev): -47.2445 -47.2445 -22.0610 -22.0608 -19.2947 -19.2881 -19.1216 -19.1190 -19.1098 -19.1018 -17.4668 -17.4661 -7.4775 -7.4775 -4.7723 -4.7689 -3.8785 -3.8774 -3.6353 -3.6301 0.1904 0.1938 0.6637 0.6694 2.0170 2.0254 5.2701 5.2711 9.2722 9.2751 12.2245 12.2281 13.2779 13.2793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3155 0.2045 ( 3259 PWs) bands (ev): -47.2447 -47.2447 -22.0576 -22.0573 -19.2935 -19.2833 -19.1209 -19.1138 -19.1044 -19.1013 -17.4981 -17.4978 -7.5093 -7.5091 -4.7623 -4.7593 -3.8388 -3.8387 -3.6084 -3.6037 0.3106 0.3106 0.5973 0.6026 2.0766 2.0863 5.4085 5.4086 9.3971 9.3998 11.5720 11.5734 13.0789 13.0819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3155 0.3647 ( 3261 PWs) bands (ev): -47.2444 -47.2444 -22.0399 -22.0395 -19.3037 -19.2891 -19.1348 -19.1246 -19.1081 -19.1025 -17.4937 -17.4927 -7.5793 -7.5789 -4.6409 -4.6384 -3.9471 -3.9450 -3.6609 -3.6567 0.2508 0.2562 0.7441 0.7524 2.1531 2.1630 5.3993 5.4003 9.8552 9.8576 11.2152 11.2163 12.9140 12.9181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3155-0.9173 ( 3252 PWs) bands (ev): -47.2438 -47.2438 -22.0179 -22.0176 -19.3150 -19.3035 -19.1498 -19.1411 -19.1129 -19.1052 -17.4667 -17.4657 -7.6406 -7.6401 -4.4911 -4.4887 -4.1485 -4.1442 -3.7370 -3.7332 0.0931 0.0976 0.9940 1.0016 2.1867 2.1951 5.2439 5.2456 10.5622 10.5644 11.1964 11.1973 12.8395 12.8444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3155-0.7570 ( 3235 PWs) bands (ev): -47.2432 -47.2432 -22.0059 -22.0056 -19.3144 -19.3088 -19.1506 -19.1458 -19.1142 -19.1069 -17.4497 -17.4492 -7.6561 -7.6556 -4.4788 -4.4763 -4.2632 -4.2599 -3.7804 -3.7767 -0.0566 -0.0537 1.1950 1.2002 2.1619 2.1670 5.0060 5.0078 11.1731 11.1752 11.4561 11.4575 12.8473 12.8525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3155-0.5968 ( 3247 PWs) bands (ev): -47.2429 -47.2429 -22.0089 -22.0086 -19.3079 -19.3014 -19.1412 -19.1383 -19.1114 -19.1060 -17.4462 -17.4460 -7.6272 -7.6266 -4.5816 -4.5779 -4.2626 -4.2616 -3.7785 -3.7735 -0.1522 -0.1501 1.2609 1.2633 2.1223 2.1235 4.7955 4.7970 11.1722 11.1743 11.7822 11.7827 12.9090 12.9122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3155-0.4365 ( 3264 PWs) bands (ev): -47.2430 -47.2430 -22.0213 -22.0210 -19.3038 -19.2971 -19.1352 -19.1332 -19.1087 -19.1041 -17.4365 -17.4364 -7.5799 -7.5796 -4.5741 -4.5691 -4.3034 -4.3029 -3.7625 -3.7559 -0.1818 -0.1802 1.2022 1.2040 2.0835 2.0841 4.7172 4.7186 10.5986 10.5989 12.1459 12.1474 13.2520 13.2550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2031-0.1637 ( 3265 PWs) bands (ev): -47.2441 -47.2441 -22.0597 -22.0595 -19.3013 -19.2957 -19.1312 -19.1287 -19.1123 -19.1050 -17.4105 -17.4101 -7.5068 -7.5067 -4.5635 -4.5597 -4.1284 -4.1213 -3.7322 -3.7219 0.0082 0.0086 0.9400 0.9427 1.9139 1.9188 4.9462 4.9474 9.2230 9.2251 12.8031 12.8066 14.3794 14.3857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2031-0.0035 ( 3262 PWs) bands (ev): -47.2446 -47.2446 -22.0708 -22.0706 -19.2963 -19.2919 -19.1247 -19.1221 -19.1109 -19.1039 -17.4329 -17.4323 -7.4747 -7.4746 -4.7218 -4.7177 -3.8699 -3.8632 -3.6964 -3.6874 0.1594 0.1608 0.7359 0.7407 1.9083 1.9166 5.1756 5.1763 8.9431 8.9457 12.8884 12.8965 13.6804 13.6857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2031 0.1568 ( 3256 PWs) bands (ev): -47.2447 -47.2447 -22.0683 -22.0680 -19.2923 -19.2860 -19.1187 -19.1135 -19.1061 -19.1056 -17.4711 -17.4708 -7.4636 -7.4636 -4.7949 -4.7910 -3.7940 -3.7939 -3.6305 -3.6247 0.2653 0.2654 0.5836 0.5890 1.9794 1.9895 5.3205 5.3206 9.0386 9.0415 12.5044 12.5096 13.2503 13.2512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2031 0.3170 ( 3252 PWs) bands (ev): -47.2444 -47.2444 -22.0494 -22.0491 -19.2993 -19.2869 -19.1263 -19.1198 -19.1105 -19.1040 -17.4863 -17.4856 -7.4955 -7.4953 -4.7377 -4.7342 -3.9084 -3.9076 -3.6207 -3.6152 0.2043 0.2106 0.6254 0.6342 2.0987 2.1093 5.3353 5.3358 9.4897 9.4927 12.1356 12.1381 12.9169 12.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2031 0.4773 ( 3255 PWs) bands (ev): -47.2439 -47.2439 -22.0221 -22.0218 -19.3134 -19.3003 -19.1469 -19.1370 -19.1156 -19.1065 -17.4679 -17.4669 -7.5494 -7.5491 -4.6043 -4.6017 -4.1098 -4.1065 -3.6822 -3.6773 0.0301 0.0359 0.8231 0.8318 2.1931 2.2026 5.2257 5.2265 10.2017 10.2044 11.9997 12.0011 12.7351 12.7398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2031-0.8048 ( 3245 PWs) bands (ev): -47.2433 -47.2433 -22.0029 -22.0026 -19.3198 -19.3134 -19.1555 -19.1499 -19.1171 -19.1090 -17.4451 -17.4444 -7.5841 -7.5837 -4.5383 -4.5372 -4.2564 -4.2524 -3.7425 -3.7380 -0.1256 -0.1218 1.0329 1.0393 2.2039 2.2105 5.0254 5.0266 10.9546 10.9565 12.0264 12.0277 12.7020 12.7064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2031-0.6445 ( 3238 PWs) bands (ev): -47.2429 -47.2429 -22.0031 -22.0028 -19.3143 -19.3084 -19.1489 -19.1451 -19.1150 -19.1096 -17.4380 -17.4378 -7.5831 -7.5826 -4.6031 -4.5999 -4.2690 -4.2676 -3.7567 -3.7515 -0.1970 -0.1946 1.1547 1.1582 2.1465 2.1490 4.8137 4.8152 11.2020 11.2043 12.1346 12.1354 12.7593 12.7627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2031-0.4842 ( 3260 PWs) bands (ev): -47.2430 -47.2430 -22.0194 -22.0191 -19.3062 -19.2983 -19.1368 -19.1339 -19.1121 -19.1072 -17.4337 -17.4336 -7.5608 -7.5605 -4.5873 -4.5820 -4.3022 -4.3017 -3.7468 -3.7395 -0.1870 -0.1852 1.1627 1.1648 2.0671 2.0677 4.6974 4.6989 10.5901 10.5909 12.3570 12.3585 13.1919 13.1952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2031-0.3240 ( 3265 PWs) bands (ev): -47.2435 -47.2435 -22.0409 -22.0407 -19.3023 -19.2956 -19.1309 -19.1302 -19.1119 -19.1059 -17.4183 -17.4182 -7.5355 -7.5354 -4.4539 -4.4471 -4.3590 -4.3574 -3.7453 -3.7360 -0.1173 -0.1159 1.0904 1.0923 1.9809 1.9824 4.7490 4.7505 9.8186 9.8197 12.5798 12.5811 13.9170 13.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0908-0.0512 ( 3269 PWs) bands (ev): -47.2447 -47.2447 -22.0776 -22.0775 -19.2987 -19.2958 -19.1297 -19.1275 -19.1090 -19.1040 -17.4039 -17.4034 -7.5056 -7.5055 -4.6020 -4.5982 -3.9502 -3.9401 -3.7312 -3.7202 0.1414 0.1414 0.8700 0.8736 1.8175 1.8235 5.1088 5.1096 8.7280 8.7300 12.8894 12.8936 14.1997 14.2027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0908 0.1091 ( 3248 PWs) bands (ev): -47.2448 -47.2448 -22.0779 -22.0778 -19.2934 -19.2913 -19.1221 -19.1208 -19.1057 -19.1057 -17.4347 -17.4341 -7.4721 -7.4720 -4.7424 -4.7382 -3.7537 -3.7531 -3.7256 -3.7204 0.2247 0.2248 0.6944 0.6994 1.8714 1.8803 5.2398 5.2398 8.7599 8.7624 12.9026 12.9109 13.6689 13.6722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0908 0.2693 ( 3249 PWs) bands (ev): -47.2445 -47.2445 -22.0613 -22.0610 -19.2962 -19.2882 -19.1206 -19.1188 -19.1130 -19.1044 -17.4631 -17.4626 -7.4563 -7.4563 -4.7781 -4.7742 -3.8717 -3.8701 -3.6332 -3.6270 0.1761 0.1802 0.6244 0.6313 2.0049 2.0148 5.2514 5.2518 9.1947 9.1978 12.7193 12.7260 13.2931 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 = 0.1429-0.0908 0.4296 ( 3265 PWs) bands (ev): -47.2440 -47.2440 -22.0322 -22.0319 -19.3093 -19.2973 -19.1409 -19.1329 -19.1156 -19.1064 -17.4600 -17.4590 -7.4754 -7.4752 -4.7060 -4.7029 -4.0688 -4.0670 -3.6454 -3.6403 -0.0062 -0.0008 0.7243 0.7323 2.1459 2.1550 5.1702 5.1706 9.9176 9.9206 12.6121 12.6152 12.8955 12.8988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0908 0.5898 ( 3253 PWs) bands (ev): -47.2433 -47.2433 -22.0060 -22.0058 -19.3221 -19.3143 -19.1577 -19.1510 -19.1166 -19.1091 -17.4379 -17.4371 -7.5066 -7.5063 -4.6274 -4.6261 -4.2318 -4.2281 -3.7036 -3.6995 -0.1870 -0.1830 0.8926 0.8990 2.2170 2.2237 5.0253 5.0259 10.7308 10.7331 12.4695 12.4715 12.7463 12.7513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0908-0.6922 ( 3227 PWs) bands (ev): -47.2429 -47.2429 -21.9993 -21.9990 -19.3209 -19.3175 -19.1568 -19.1541 -19.1150 -19.1108 -17.4265 -17.4262 -7.5227 -7.5224 -4.6428 -4.6410 -4.2695 -4.2674 -3.7371 -3.7330 -0.2664 -0.2640 1.0253 1.0289 2.1927 2.1955 4.8570 4.8581 11.1978 11.1993 12.3608 12.3631 12.7479 12.7504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0908-0.5320 ( 3252 PWs) bands (ev): -47.2430 -47.2430 -22.0145 -22.0142 -19.3118 -19.3041 -19.1449 -19.1407 -19.1128 -19.1094 -17.4269 -17.4267 -7.5239 -7.5236 -4.6313 -4.6271 -4.2840 -4.2832 -3.7338 -3.7275 -0.2288 -0.2273 1.0752 1.0768 2.1036 2.1047 4.7403 4.7417 10.6870 10.6885 12.5067 12.5083 13.1424 13.1457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0908-0.3717 ( 3267 PWs) bands (ev): -47.2435 -47.2435 -22.0401 -22.0398 -19.3032 -19.2961 -19.1321 -19.1306 -19.1127 -19.1066 -17.4179 -17.4178 -7.5249 -7.5248 -4.4975 -4.4920 -4.3244 -4.3216 -3.7385 -3.7293 -0.1227 -0.1214 1.0660 1.0679 1.9841 1.9863 4.7529 4.7543 9.8347 9.8360 12.6389 12.6406 13.9089 13.9111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0908-0.2114 ( 3262 PWs) bands (ev): -47.2441 -47.2441 -22.0634 -22.0633 -19.3008 -19.2960 -19.1306 -19.1284 -19.1121 -19.1053 -17.4010 -17.4009 -7.5243 -7.5243 -4.4462 -4.4445 -4.2256 -4.2160 -3.7459 -3.7343 0.0091 0.0102 1.0095 1.0111 1.8685 1.8704 4.9054 4.9067 9.1178 9.1194 12.7529 12.7539 14.7454 14.7479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0432 0.1227 ( 3273 PWs) bands (ev): -47.2448 -47.2448 -22.0708 -22.0707 -19.2914 -19.2907 -19.1227 -19.1217 -19.1012 -19.1008 -17.4564 -17.4558 -7.5312 -7.5310 -4.7258 -4.7227 -3.7940 -3.7939 -3.6943 -3.6903 0.2640 0.2640 0.7572 0.7604 1.9507 1.9566 5.3194 5.3194 9.0082 9.0105 11.9445 11.9467 13.3365 13.3398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0432 0.2830 ( 3259 PWs) bands (ev): -47.2445 -47.2445 -22.0581 -22.0579 -19.2935 -19.2873 -19.1222 -19.1192 -19.1065 -19.0992 -17.4775 -17.4768 -7.4982 -7.4982 -4.7704 -4.7678 -3.8926 -3.8916 -3.6254 -3.6215 0.2096 0.2129 0.6862 0.6910 2.0522 2.0588 5.3081 5.3094 9.4585 9.4612 11.6687 11.6704 13.3205 13.3218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0432 0.4432 ( 3256 PWs) bands (ev): -47.2439 -47.2439 -22.0340 -22.0338 -19.3066 -19.2958 -19.1406 -19.1330 -19.1086 -19.1012 -17.4648 -17.4636 -7.5020 -7.5018 -4.7167 -4.7144 -4.0699 -4.0663 -3.6526 -3.6493 0.0415 0.0459 0.7676 0.7733 2.1563 2.1625 5.1888 5.1913 10.1878 10.1906 11.6076 11.6095 13.3077 13.3107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0432 0.6035 ( 3243 PWs) bands (ev): -47.2433 -47.2433 -22.0122 -22.0121 -19.3189 -19.3097 -19.1567 -19.1468 -19.1092 -19.1036 -17.4390 -17.4379 -7.5264 -7.5261 -4.6525 -4.6498 -4.2183 -4.2134 -3.7170 -3.7143 -0.1326 -0.1293 0.9291 0.9337 2.2073 2.2119 5.0148 5.0180 10.9828 10.9856 11.7021 11.7037 13.1562 13.1592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0432 0.7637 ( 3247 PWs) bands (ev): -47.2429 -47.2429 -22.0067 -22.0065 -19.3175 -19.3104 -19.1561 -19.1468 -19.1078 -19.1044 -17.4297 -17.4289 -7.5474 -7.5470 -4.6479 -4.6452 -4.2716 -4.2680 -3.7523 -3.7491 -0.2230 -0.2209 1.0733 1.0759 2.1943 2.1963 4.8563 4.8593 11.3488 11.3516 11.7911 11.7918 13.0424 13.0445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0432-0.5183 ( 3251 PWs) bands (ev): -47.2430 -47.2430 -22.0185 -22.0183 -19.3075 -19.3009 -19.1436 -19.1372 -19.1057 -19.1025 -17.4328 -17.4323 -7.5642 -7.5640 -4.6076 -4.6037 -4.2944 -4.2914 -3.7599 -3.7551 -0.2057 -0.2045 1.1504 1.1516 2.1366 2.1372 4.7799 4.7820 10.7533 10.7548 12.0340 12.0359 13.3213 13.3238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0432-0.3581 ( 3256 PWs) bands (ev): -47.2434 -47.2434 -22.0379 -22.0378 -19.3008 -19.2965 -19.1341 -19.1325 -19.1051 -19.1011 -17.4264 -17.4262 -7.5842 -7.5842 -4.4504 -4.4451 -4.3306 -4.3289 -3.7786 -3.7717 -0.1069 -0.1062 1.1593 1.1603 2.0495 2.0509 4.8304 4.8314 9.9544 9.9556 12.1845 12.1859 13.8518 13.8538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0432-0.1978 ( 3266 PWs) bands (ev): -47.2441 -47.2441 -22.0562 -22.0561 -19.3008 -19.2976 -19.1347 -19.1328 -19.1050 -19.1008 -17.4149 -17.4147 -7.5955 -7.5954 -4.4264 -4.4243 -4.1950 -4.1882 -3.7836 -3.7747 0.0384 0.0387 1.0891 1.0901 1.9587 1.9606 4.9995 5.0005 9.2953 9.2969 12.2581 12.2593 14.1936 14.1969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0432-0.0376 ( 3256 PWs) bands (ev): -47.2446 -47.2446 -22.0687 -22.0686 -19.2989 -19.2957 -19.1324 -19.1296 -19.1034 -19.0998 -17.4244 -17.4238 -7.5761 -7.5759 -4.5852 -4.5822 -3.9261 -3.9191 -3.7550 -3.7465 0.1848 0.1852 0.9318 0.9340 1.9137 1.9178 5.2003 5.2012 8.9488 8.9507 12.2188 12.2214 13.6170 13.6223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1556 0.2352 ( 3246 PWs) bands (ev): -47.2445 -47.2445 -22.0593 -22.0593 -19.2965 -19.2913 -19.1296 -19.1257 -19.1016 -19.0973 -17.4596 -17.4588 -7.5720 -7.5718 -4.6715 -4.6694 -3.9064 -3.9054 -3.6922 -3.6889 0.2200 0.2214 0.8519 0.8535 2.0199 2.0224 5.2956 5.2970 9.3589 9.3610 11.5459 11.5471 13.3303 13.3345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1556 0.3955 ( 3250 PWs) bands (ev): -47.2439 -47.2439 -22.0401 -22.0401 -19.3036 -19.2946 -19.1392 -19.1310 -19.1046 -19.0984 -17.4590 -17.4578 -7.5078 -7.5076 -4.7269 -4.7246 -4.0620 -4.0585 -3.6608 -3.6581 0.0555 0.0585 0.8027 0.8056 2.1256 2.1283 5.1628 5.1657 10.0822 10.0846 11.5887 11.5910 13.5218 13.5258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1556 0.5557 ( 3241 PWs) bands (ev): -47.2433 -47.2433 -22.0177 -22.0177 -19.3187 -19.3074 -19.1576 -19.1448 -19.1052 -19.1007 -17.4350 -17.4336 -7.4838 -7.4835 -4.7378 -4.7349 -4.1757 -4.1706 -3.7095 -3.7070 -0.1237 -0.1206 0.8511 0.8537 2.2023 2.2046 4.9999 5.0039 10.8942 10.8969 11.8260 11.8292 13.3313 13.3343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1556 0.7160 ( 3241 PWs) bands (ev): -47.2429 -47.2429 -22.0066 -22.0066 -19.3247 -19.3144 -19.1642 -19.1505 -19.1046 -19.1018 -17.4198 -17.4185 -7.4953 -7.4950 -4.7347 -4.7319 -4.2240 -4.2195 -3.7555 -3.7530 -0.2312 -0.2287 0.9518 0.9535 2.2244 2.2255 4.8762 4.8804 11.4689 11.4730 11.9145 11.9167 13.0484 13.0488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1556 0.8763 ( 3235 PWs) bands (ev): -47.2429 -47.2429 -22.0134 -22.0134 -19.3155 -19.3067 -19.1550 -19.1436 -19.1035 -19.1008 -17.4262 -17.4252 -7.5319 -7.5317 -4.6735 -4.6703 -4.2670 -4.2624 -3.7534 -3.7500 -0.2197 -0.2181 1.0529 1.0535 2.1908 2.1912 4.8409 4.8444 11.0600 11.0623 11.9465 11.9490 13.3996 13.4034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1556-0.4058 ( 3251 PWs) bands (ev): -47.2434 -47.2434 -22.0312 -22.0312 -19.3045 -19.2990 -19.1418 -19.1356 -19.1026 -19.0994 -17.4329 -17.4322 -7.5904 -7.5902 -4.5271 -4.5230 -4.2759 -4.2719 -3.7672 -3.7629 -0.1023 -0.1015 1.1323 1.1324 2.1112 2.1124 4.9091 4.9112 10.2159 10.2176 11.9760 11.9781 13.7714 13.7746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1556-0.2455 ( 3263 PWs) bands (ev): -47.2440 -47.2440 -22.0492 -22.0492 -19.3020 -19.3001 -19.1380 -19.1365 -19.1016 -19.0994 -17.4239 -17.4237 -7.6525 -7.6522 -4.3724 -4.3710 -4.2050 -4.1998 -3.8118 -3.8051 0.0664 0.0666 1.1672 1.1673 2.0089 2.0103 5.0639 5.0646 9.4575 9.4590 11.9202 11.9208 13.6736 13.6761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1556-0.0853 ( 3269 PWs) bands (ev): -47.2445 -47.2445 -22.0618 -22.0618 -19.3045 -19.3025 -19.1398 -19.1381 -19.0999 -19.0984 -17.4181 -17.4178 -7.6791 -7.6790 -4.4039 -4.4025 -4.0157 -4.0088 -3.8129 -3.8053 0.2182 0.2184 1.1169 1.1171 1.9333 1.9344 5.2388 5.2393 8.9865 8.9876 11.8380 11.8386 13.3978 13.4005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1556 0.0750 ( 3254 PWs) bands (ev): -47.2447 -47.2447 -22.0664 -22.0664 -19.3014 -19.2970 -19.1359 -19.1320 -19.0988 -19.0977 -17.4354 -17.4347 -7.6456 -7.6454 -4.5463 -4.5440 -3.8251 -3.8224 -3.8067 -3.8066 0.2844 0.2844 0.9833 0.9839 1.9382 1.9399 5.3327 5.3327 8.9497 8.9510 11.6849 11.6858 13.2257 13.2304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2680 0.3478 ( 3246 PWs) bands (ev): -47.2439 -47.2439 -22.0380 -22.0380 -19.3052 -19.2972 -19.1416 -19.1346 -19.1027 -19.0982 -17.4534 -17.4523 -7.5900 -7.5897 -4.6029 -4.6005 -4.1060 -4.1026 -3.7098 -3.7078 0.0763 0.0784 0.9640 0.9663 2.1155 2.1171 5.1672 5.1698 10.0663 10.0681 11.4229 11.4247 13.3704 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 = 0.2857 0.2680 0.5080 ( 3236 PWs) bands (ev): -47.2433 -47.2433 -22.0195 -22.0195 -19.3167 -19.3059 -19.1561 -19.1433 -19.1037 -19.0996 -17.4357 -17.4343 -7.5047 -7.5045 -4.7130 -4.7100 -4.1895 -4.1844 -3.7154 -3.7131 -0.1126 -0.1098 0.8967 0.8987 2.1943 2.1953 4.9937 4.9977 10.8740 10.8763 11.7367 11.7400 13.4721 13.4761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2680 0.6683 ( 3246 PWs) bands (ev): -47.2430 -47.2430 -22.0063 -22.0063 -19.3282 -19.3165 -19.1675 -19.1522 -19.1037 -19.1009 -17.4155 -17.4141 -7.4711 -7.4708 -4.7790 -4.7762 -4.1894 -4.1850 -3.7651 -3.7630 -0.2270 -0.2241 0.8944 0.8956 2.2338 2.2341 4.8799 4.8846 11.4706 11.4747 12.1879 12.1934 12.8375 12.8419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2680 0.8285 ( 3246 PWs) bands (ev): -47.2430 -47.2430 -22.0082 -22.0082 -19.3243 -19.3134 -19.1641 -19.1497 -19.1034 -19.1007 -17.4193 -17.4180 -7.4937 -7.4934 -4.7441 -4.7412 -4.2185 -4.2139 -3.7585 -3.7559 -0.2237 -0.2212 0.9481 0.9493 2.2237 2.2242 4.8726 4.8770 11.4206 11.4243 11.9518 11.9550 13.1254 13.1261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2680 0.9888 ( 3247 PWs) bands (ev): -47.2433 -47.2433 -22.0226 -22.0226 -19.3113 -19.3030 -19.1504 -19.1404 -19.1030 -19.0994 -17.4374 -17.4364 -7.5660 -7.5657 -4.6089 -4.6053 -4.2415 -4.2363 -3.7377 -3.7350 -0.1010 -0.0991 1.0387 1.0404 2.1660 2.1673 4.9738 4.9771 10.6410 10.6428 11.7409 11.7436 13.5626 13.5684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2680-0.2932 ( 3247 PWs) bands (ev): -47.2439 -47.2439 -22.0389 -22.0388 -19.3056 -19.3006 -19.1424 -19.1380 -19.1017 -19.0990 -17.4411 -17.4404 -7.6661 -7.6658 -4.4480 -4.4455 -4.1562 -4.1536 -3.7821 -3.7794 0.0915 0.0927 1.1412 1.1429 2.0756 2.0773 5.1441 5.1458 9.8200 9.8215 11.5713 11.5726 13.1851 13.1901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2680-0.1330 ( 3259 PWs) bands (ev): -47.2444 -47.2444 -22.0497 -22.0497 -19.3092 -19.3072 -19.1447 -19.1431 -19.0994 -19.0988 -17.4295 -17.4292 -7.7465 -7.7463 -4.3363 -4.3356 -4.0239 -4.0189 -3.8480 -3.8426 0.2637 0.2642 1.2098 1.2106 1.9874 1.9884 5.3132 5.3135 9.2225 9.2234 11.4902 11.4906 12.8087 12.8105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2680 0.0273 ( 3257 PWs) bands (ev): -47.2446 -47.2446 -22.0539 -22.0538 -19.3110 -19.3081 -19.1458 -19.1431 -19.0985 -19.0980 -17.4289 -17.4286 -7.7588 -7.7587 -4.3534 -4.3525 -3.9370 -3.9361 -3.8469 -3.8468 0.3317 0.3317 1.1854 1.1862 1.9631 1.9640 5.3898 5.3898 9.0513 9.0517 11.4161 11.4162 12.7017 12.7037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2680 0.1875 ( 3253 PWs) bands (ev): -47.2444 -47.2444 -22.0506 -22.0506 -19.3060 -19.2997 -19.1413 -19.1363 -19.1000 -19.0979 -17.4457 -17.4450 -7.6936 -7.6933 -4.4765 -4.4750 -3.9621 -3.9604 -3.7879 -3.7850 0.2564 0.2574 1.0775 1.0793 2.0228 2.0245 5.3263 5.3273 9.3746 9.3759 11.3387 11.3394 12.9595 12.9639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3803 0.4603 ( 3239 PWs) bands (ev): -47.2433 -47.2433 -22.0168 -22.0166 -19.3139 -19.3058 -19.1527 -19.1431 -19.1055 -19.1010 -17.4409 -17.4399 -7.5767 -7.5764 -4.5934 -4.5899 -4.2469 -4.2416 -3.7378 -3.7355 -0.0987 -0.0962 1.0424 1.0456 2.1833 2.1864 4.9985 5.0018 10.9481 10.9497 11.4864 11.4887 13.3028 13.3077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3803 0.6206 ( 3246 PWs) bands (ev): -47.2429 -47.2429 -22.0059 -22.0059 -19.3257 -19.3154 -19.1649 -19.1514 -19.1050 -19.1023 -17.4188 -17.4175 -7.4892 -7.4889 -4.7410 -4.7383 -4.2192 -4.2148 -3.7553 -3.7529 -0.2355 -0.2329 0.9387 0.9404 2.2266 2.2278 4.8783 4.8825 11.4564 11.4604 11.9853 11.9875 12.9952 12.9955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3803 0.7808 ( 3248 PWs) bands (ev): -47.2430 -47.2430 -22.0052 -22.0052 -19.3284 -19.3175 -19.1672 -19.1530 -19.1051 -19.1024 -17.4152 -17.4139 -7.4682 -7.4679 -4.7709 -4.7683 -4.1968 -4.1925 -3.7588 -3.7567 -0.2407 -0.2380 0.8933 0.8946 2.2325 2.2334 4.8812 4.8855 11.3977 11.4016 12.2816 12.2865 12.8136 12.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3803 0.9411 ( 3238 PWs) bands (ev): -47.2433 -47.2433 -22.0162 -22.0161 -19.3175 -19.3074 -19.1563 -19.1447 -19.1056 -19.1010 -17.4379 -17.4366 -7.5218 -7.5215 -4.6786 -4.6756 -4.2068 -4.2016 -3.7178 -3.7156 -0.1172 -0.1142 0.9244 0.9277 2.2008 2.2037 5.0053 5.0091 11.0068 11.0092 11.5883 11.5908 13.3183 13.3214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3803 1.1013 ( 3253 PWs) bands (ev): -47.2439 -47.2439 -22.0301 -22.0299 -19.3089 -19.3001 -19.1450 -19.1382 -19.1050 -19.1001 -17.4581 -17.4571 -7.6333 -7.6329 -4.5328 -4.5304 -4.1350 -4.1309 -3.7296 -3.7281 0.0947 0.0975 1.0235 1.0277 2.1403 2.1448 5.2023 5.2048 10.3427 10.3439 11.1169 11.1184 13.1365 13.1424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3803-0.1807 ( 3245 PWs) bands (ev): -47.2443 -47.2443 -22.0380 -22.0379 -19.3125 -19.3046 -19.1478 -19.1413 -19.1023 -19.1000 -17.4533 -17.4526 -7.7537 -7.7533 -4.3924 -4.3916 -3.9929 -3.9917 -3.8165 -3.8159 0.2982 0.2995 1.1630 1.1670 2.0645 2.0691 5.3882 5.3891 9.6640 9.6648 11.0124 11.0132 12.5811 12.5847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3803-0.0204 ( 3250 PWs) bands (ev): -47.2445 -47.2445 -22.0390 -22.0389 -19.3176 -19.3146 -19.1517 -19.1489 -19.1008 -19.1004 -17.4401 -17.4398 -7.8203 -7.8202 -4.2832 -4.2830 -3.9420 -3.9419 -3.8903 -3.8903 0.3822 0.3822 1.2833 1.2850 2.0092 2.0111 5.4666 5.4666 9.3498 9.3500 11.1202 11.1204 12.1685 12.1696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3803 0.1398 ( 3250 PWs) bands (ev): -47.2443 -47.2443 -22.0359 -22.0358 -19.3151 -19.3115 -19.1502 -19.1471 -19.1023 -19.1007 -17.4423 -17.4419 -7.7971 -7.7969 -4.2921 -4.2916 -4.0248 -4.0228 -3.8700 -3.8678 0.3097 0.3107 1.2807 1.2829 2.0329 2.0354 5.3860 5.3864 9.5454 9.5461 11.1820 11.1827 12.3265 12.3284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3803 0.3001 ( 3247 PWs) bands (ev): -47.2438 -47.2438 -22.0287 -22.0285 -19.3099 -19.3034 -19.1463 -19.1414 -19.1046 -19.1008 -17.4507 -17.4500 -7.6982 -7.6977 -4.4138 -4.4110 -4.1720 -4.1682 -3.7859 -3.7847 0.1184 0.1204 1.1718 1.1755 2.1113 2.1153 5.1961 5.1979 10.1629 10.1639 11.2518 11.2531 12.8889 12.8939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4927 0.5729 ( 3250 PWs) bands (ev): -47.2429 -47.2429 -22.0056 -22.0054 -19.3189 -19.3118 -19.1574 -19.1481 -19.1085 -19.1051 -17.4282 -17.4273 -7.5385 -7.5382 -4.6559 -4.6533 -4.2676 -4.2640 -3.7498 -3.7466 -0.2306 -0.2284 1.0534 1.0560 2.1981 2.2001 4.8596 4.8627 11.3400 11.3428 11.8670 11.8677 13.0066 13.0087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4927 0.7331 ( 3245 PWs) bands (ev): -47.2430 -47.2430 -22.0059 -22.0058 -19.3254 -19.3163 -19.1635 -19.1524 -19.1080 -19.1055 -17.4159 -17.4149 -7.4684 -7.4681 -4.7406 -4.7381 -4.2246 -4.2212 -3.7411 -3.7384 -0.2658 -0.2639 0.9151 0.9158 2.2125 2.2137 4.8639 4.8672 11.1102 11.1132 12.4798 12.4836 12.9480 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 = 0.2857 0.4927 0.8934 ( 3246 PWs) bands (ev): -47.2433 -47.2433 -22.0149 -22.0148 -19.3198 -19.3095 -19.1573 -19.1467 -19.1093 -19.1039 -17.4342 -17.4330 -7.4772 -7.4770 -4.7175 -4.7149 -4.1878 -4.1833 -3.7013 -3.6983 -0.1545 -0.1513 0.8434 0.8475 2.2024 2.2068 5.0020 5.0051 10.7438 10.7468 12.1315 12.1342 13.1538 13.1555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4927 1.0536 ( 3252 PWs) bands (ev): -47.2439 -47.2439 -22.0269 -22.0266 -19.3102 -19.2988 -19.1447 -19.1367 -19.1093 -19.1023 -17.4670 -17.4658 -7.5677 -7.5674 -4.6175 -4.6152 -4.1078 -4.1037 -3.6865 -3.6834 0.0635 0.0680 0.8702 0.8767 2.1779 2.1849 5.2193 5.2217 10.4426 10.4450 11.2365 11.2378 13.1515 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 = 0.2857 0.4927 1.2139 ( 3249 PWs) bands (ev): -47.2443 -47.2443 -22.0323 -22.0320 -19.3114 -19.2979 -19.1463 -19.1351 -19.1061 -19.1021 -17.4784 -17.4773 -7.7016 -7.7012 -4.4798 -4.4783 -3.9846 -3.9820 -3.7518 -3.7494 0.3005 0.3035 0.9921 0.9989 2.1422 2.1505 5.4288 5.4299 10.1947 10.1955 10.5594 10.5613 12.7592 12.7638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4927-0.0682 ( 3229 PWs) bands (ev): -47.2444 -47.2444 -22.0288 -22.0286 -19.3203 -19.3093 -19.1553 -19.1446 -19.1042 -19.1032 -17.4638 -17.4629 -7.8114 -7.8112 -4.3353 -4.3343 -3.9200 -3.9199 -3.8628 -3.8615 0.4129 0.4129 1.1963 1.2022 2.0918 2.0994 5.5267 5.5267 9.8426 9.8433 10.6174 10.6190 12.2024 12.2047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4927 0.0921 ( 3244 PWs) bands (ev): -47.2443 -47.2443 -22.0220 -22.0218 -19.3212 -19.3177 -19.1559 -19.1525 -19.1067 -19.1040 -17.4510 -17.4507 -7.8412 -7.8408 -4.2333 -4.2327 -4.0392 -4.0383 -3.8959 -3.8953 0.3532 0.3545 1.3621 1.3648 2.0567 2.0597 5.4465 5.4469 9.8971 9.8974 10.9834 10.9844 11.9111 11.9126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4927 0.2523 ( 3237 PWs) bands (ev): -47.2438 -47.2438 -22.0163 -22.0160 -19.3147 -19.3107 -19.1510 -19.1479 -19.1097 -19.1049 -17.4522 -17.4519 -7.7784 -7.7779 -4.2641 -4.2596 -4.2179 -4.2129 -3.8555 -3.8538 0.1739 0.1759 1.3451 1.3482 2.0933 2.0964 5.2309 5.2318 10.3830 10.3833 11.2075 11.2095 12.3373 12.3403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4927 0.4126 ( 3238 PWs) bands (ev): -47.2432 -47.2432 -22.0107 -22.0105 -19.3119 -19.3065 -19.1490 -19.1437 -19.1103 -19.1044 -17.4483 -17.4477 -7.6583 -7.6578 -4.4777 -4.4747 -4.2711 -4.2672 -3.7822 -3.7793 -0.0558 -0.0534 1.2114 1.2155 2.1562 2.1603 4.9991 5.0012 11.0757 11.0768 11.3585 11.3608 12.9864 12.9925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4063-0.3275 ( 3254 PWs) bands (ev): -47.2430 -47.2430 -22.0099 -22.0097 -19.3181 -19.3106 -19.1544 -19.1474 -19.1109 -19.1083 -17.4209 -17.4203 -7.4934 -7.4932 -4.6807 -4.6777 -4.2621 -4.2601 -3.7311 -3.7267 -0.2620 -0.2608 0.9937 0.9945 2.1611 2.1623 4.8077 4.8098 10.8471 10.8492 12.4992 12.5013 13.1082 13.1095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4063-0.1672 ( 3256 PWs) bands (ev): -47.2434 -47.2434 -22.0195 -22.0193 -19.3174 -19.3078 -19.1531 -19.1450 -19.1124 -19.1066 -17.4281 -17.4272 -7.4532 -7.4531 -4.7187 -4.7159 -4.1885 -4.1860 -3.6901 -3.6861 -0.1831 -0.1809 0.8301 0.8336 2.1608 2.1660 4.9553 4.9572 10.3976 10.4005 12.7527 12.7592 13.1435 13.1476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4063-0.0070 ( 3250 PWs) bands (ev): -47.2439 -47.2439 -22.0308 -22.0306 -19.3091 -19.2972 -19.1416 -19.1339 -19.1131 -19.1046 -17.4637 -17.4626 -7.4960 -7.4957 -4.6947 -4.6920 -4.0761 -4.0732 -3.6523 -3.6479 0.0155 0.0207 0.7514 0.7590 2.1610 2.1694 5.1888 5.1903 10.0549 10.0579 12.0685 12.0705 13.0639 13.0672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4063 0.1533 ( 3256 PWs) bands (ev): -47.2443 -47.2443 -22.0352 -22.0349 -19.3070 -19.2911 -19.1395 -19.1269 -19.1090 -19.1038 -17.4929 -17.4918 -7.6105 -7.6100 -4.5900 -4.5873 -3.9607 -3.9584 -3.6853 -3.6809 0.2647 0.2701 0.7876 0.7963 2.1674 2.1779 5.4165 5.4174 9.9101 9.9123 11.1932 11.1943 12.7702 12.7741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4063 0.3136 ( 3244 PWs) bands (ev): -47.2445 -47.2445 -22.0282 -22.0278 -19.3159 -19.2983 -19.1518 -19.1344 -19.1066 -19.1055 -17.4887 -17.4875 -7.7392 -7.7387 -4.4336 -4.4312 -3.9208 -3.9207 -3.7817 -3.7781 0.4110 0.4111 0.9697 0.9772 2.1654 2.1764 5.5394 5.5395 10.0375 10.0382 10.6067 10.6082 12.4758 12.4777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4063-0.9685 ( 3241 PWs) bands (ev): -47.2442 -47.2442 -22.0155 -22.0152 -19.3237 -19.3122 -19.1591 -19.1480 -19.1106 -19.1067 -17.4677 -17.4668 -7.8148 -7.8143 -4.2872 -4.2851 -4.0306 -4.0275 -3.8580 -3.8544 0.3615 0.3638 1.2386 1.2459 2.1287 2.1377 5.4799 5.4806 10.4155 10.4168 10.5567 10.5591 12.1303 12.1316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4063-0.8082 ( 3238 PWs) bands (ev): -47.2437 -47.2437 -22.0066 -22.0064 -19.3189 -19.3146 -19.1548 -19.1511 -19.1150 -19.1084 -17.4573 -17.4571 -7.8017 -7.8011 -4.2493 -4.2465 -4.2021 -4.1999 -3.8706 -3.8671 0.2049 0.2073 1.3894 1.3927 2.0927 2.0958 5.2562 5.2572 10.7217 10.7221 11.1685 11.1709 12.0825 12.0854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4063-0.6480 ( 3236 PWs) bands (ev): -47.2432 -47.2432 -22.0043 -22.0039 -19.3124 -19.3068 -19.1469 -19.1442 -19.1160 -19.1085 -17.4543 -17.4542 -7.7122 -7.7115 -4.4541 -4.4511 -4.2267 -4.2258 -3.8181 -3.8139 -0.0008 0.0017 1.3334 1.3367 2.1146 2.1172 4.9895 4.9909 11.1686 11.1703 11.5050 11.5065 12.6913 12.6969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4063-0.4877 ( 3245 PWs) bands (ev): -47.2429 -47.2429 -22.0055 -22.0052 -19.3126 -19.3065 -19.1479 -19.1430 -19.1128 -19.1078 -17.4394 -17.4391 -7.5925 -7.5920 -4.5990 -4.5958 -4.2720 -4.2703 -3.7620 -3.7571 -0.1878 -0.1856 1.1769 1.1801 2.1472 2.1493 4.8155 4.8173 11.2132 11.2154 11.9516 11.9520 12.8611 12.8643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2939-0.2149 ( 3266 PWs) bands (ev): -47.2434 -47.2434 -22.0277 -22.0275 -19.3121 -19.3033 -19.1454 -19.1399 -19.1138 -19.1079 -17.4223 -17.4218 -7.4625 -7.4624 -4.6780 -4.6744 -4.2056 -4.2047 -3.6996 -3.6938 -0.1743 -0.1736 0.8880 0.8905 2.0891 2.0940 4.8731 4.8743 10.1276 10.1302 12.8599 12.8650 13.5512 13.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2939-0.0547 ( 3258 PWs) bands (ev): -47.2440 -47.2440 -22.0401 -22.0399 -19.3064 -19.2959 -19.1367 -19.1309 -19.1151 -19.1060 -17.4498 -17.4490 -7.4515 -7.4514 -4.7375 -4.7341 -4.0477 -4.0472 -3.6459 -3.6405 -0.0096 -0.0055 0.7148 0.7214 2.0932 2.1017 5.1167 5.1174 9.7289 9.7320 12.8408 12.8480 13.2061 13.2078 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 = 0.2857-0.2939 0.1056 ( 3248 PWs) bands (ev): -47.2444 -47.2444 -22.0455 -22.0451 -19.3013 -19.2873 -19.1296 -19.1206 -19.1105 -19.1045 -17.4900 -17.4893 -7.5156 -7.5152 -4.7075 -4.7041 -3.9209 -3.9198 -3.6298 -3.6243 0.2136 0.2204 0.6424 0.6519 2.1219 2.1328 5.3567 5.3570 9.5613 9.5642 12.0664 12.0686 12.7698 12.7737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2939 0.2658 ( 3267 PWs) bands (ev): -47.2445 -47.2445 -22.0374 -22.0370 -19.3072 -19.2884 -19.1406 -19.1225 -19.1070 -19.1056 -17.5034 -17.5024 -7.6293 -7.6288 -4.5744 -4.5711 -3.8939 -3.8939 -3.6938 -3.6887 0.3776 0.3776 0.7281 0.7353 2.1680 2.1800 5.4983 5.4983 9.6820 9.6842 11.3675 11.3689 12.4440 12.4468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2939 0.4261 ( 3258 PWs) bands (ev): -47.2443 -47.2443 -22.0196 -22.0193 -19.3188 -19.3016 -19.1546 -19.1379 -19.1122 -19.1073 -17.4845 -17.4833 -7.7294 -7.7289 -4.4038 -4.4009 -4.0061 -4.0032 -3.7864 -3.7813 0.3260 0.3301 1.0014 1.0104 2.1872 2.1986 5.4711 5.4715 10.1364 10.1379 11.0721 11.0731 12.2811 12.2823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2939-0.8559 ( 3244 PWs) bands (ev): -47.2437 -47.2437 -22.0044 -22.0041 -19.3211 -19.3124 -19.1566 -19.1489 -19.1177 -19.1096 -17.4635 -17.4628 -7.7632 -7.7626 -4.2965 -4.2955 -4.1957 -4.1916 -3.8371 -3.8323 0.1805 0.1839 1.2585 1.2658 2.1465 2.1547 5.2681 5.2691 10.7982 10.8003 11.2495 11.2514 12.3027 12.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2939-0.6957 ( 3224 PWs) bands (ev): -47.2432 -47.2432 -22.0003 -22.0000 -19.3141 -19.3078 -19.1478 -19.1448 -19.1195 -19.1107 -17.4562 -17.4561 -7.7195 -7.7187 -4.4567 -4.4530 -4.2134 -4.2126 -3.8205 -3.8155 0.0148 0.0174 1.3463 1.3495 2.1040 2.1062 4.9866 4.9881 11.2273 11.2307 11.7260 11.7270 12.4722 12.4752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2939-0.5354 ( 3247 PWs) bands (ev): -47.2429 -47.2429 -22.0057 -22.0053 -19.3096 -19.3019 -19.1406 -19.1388 -19.1161 -19.1093 -17.4473 -17.4472 -7.6275 -7.6269 -4.5850 -4.5806 -4.2536 -4.2530 -3.7720 -3.7659 -0.1384 -0.1360 1.2586 1.2613 2.1000 2.1011 4.7733 4.7749 11.1676 11.1706 12.0503 12.0506 12.7141 12.7179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2939-0.3752 ( 3256 PWs) bands (ev): -47.2430 -47.2430 -22.0154 -22.0151 -19.3108 -19.3030 -19.1436 -19.1394 -19.1127 -19.1090 -17.4281 -17.4279 -7.5306 -7.5303 -4.6237 -4.6193 -4.2872 -4.2864 -3.7360 -3.7295 -0.2213 -0.2197 1.0906 1.0923 2.0972 2.0982 4.7327 4.7342 10.6702 10.6716 12.4788 12.4804 13.1540 13.1573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1815-0.1024 ( 3258 PWs) bands (ev): -47.2441 -47.2441 -22.0503 -22.0501 -19.3033 -19.2953 -19.1327 -19.1292 -19.1142 -19.1056 -17.4318 -17.4312 -7.4599 -7.4599 -4.7061 -4.7023 -4.0487 -4.0459 -3.6795 -3.6725 -0.0019 -0.0002 0.7837 0.7881 2.0092 2.0166 5.0348 5.0358 9.4771 9.4800 12.9487 12.9566 13.7286 13.7337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1815 0.0579 ( 3250 PWs) bands (ev): -47.2445 -47.2445 -22.0581 -22.0578 -19.2966 -19.2875 -19.1210 -19.1192 -19.1121 -19.1042 -17.4712 -17.4706 -7.4629 -7.4628 -4.7759 -4.7721 -3.8807 -3.8799 -3.6231 -3.6172 0.1836 0.1885 0.6149 0.6225 2.0340 2.0440 5.2768 5.2773 9.2813 9.2843 12.5450 12.5500 13.1598 13.1614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1815 0.2181 ( 3263 PWs) bands (ev): -47.2446 -47.2446 -22.0520 -22.0516 -19.2978 -19.2837 -19.1265 -19.1147 -19.1060 -19.1036 -17.5008 -17.5003 -7.5248 -7.5244 -4.7210 -4.7175 -3.8507 -3.8506 -3.6223 -3.6167 0.3265 0.3266 0.5826 0.5889 2.1030 2.1144 5.4250 5.4250 9.4022 9.4050 11.8677 11.8697 12.7675 12.7711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1815 0.3784 ( 3257 PWs) bands (ev): -47.2443 -47.2443 -22.0323 -22.0319 -19.3091 -19.2918 -19.1420 -19.1271 -19.1109 -19.1055 -17.4936 -17.4925 -7.6146 -7.6141 -4.5696 -4.5665 -3.9652 -3.9631 -3.6937 -3.6885 0.2654 0.2714 0.7813 0.7908 2.1779 2.1892 5.4231 5.4235 9.8503 9.8526 11.4999 11.5012 12.5196 12.5231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1815 0.5386 ( 3252 PWs) bands (ev): -47.2438 -47.2438 -22.0107 -22.0103 -19.3188 -19.3068 -19.1538 -19.1437 -19.1168 -19.1081 -17.4677 -17.4668 -7.6767 -7.6762 -4.4190 -4.4170 -4.1668 -4.1626 -3.7697 -3.7647 0.1126 0.1173 1.0527 1.0613 2.1937 2.2033 5.2612 5.2621 10.5449 10.5469 11.4961 11.4974 12.4610 12.4648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1815-0.7434 ( 3237 PWs) bands (ev): -47.2432 -47.2432 -22.0009 -22.0005 -19.3158 -19.3100 -19.1505 -19.1468 -19.1188 -19.1100 -17.4529 -17.4526 -7.6791 -7.6784 -4.4650 -4.4624 -4.2432 -4.2409 -3.7960 -3.7912 -0.0324 -0.0293 1.2398 1.2453 2.1461 2.1515 5.0020 5.0034 11.1601 11.1625 11.7654 11.7670 12.5463 12.5502 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 = 0.2857-0.1815-0.5832 ( 3248 PWs) bands (ev): -47.2429 -47.2429 -22.0061 -22.0057 -19.3092 -19.3015 -19.1399 -19.1385 -19.1158 -19.1091 -17.4478 -17.4478 -7.6304 -7.6298 -4.5840 -4.5796 -4.2527 -4.2522 -3.7735 -3.7674 -0.1353 -0.1329 1.2658 1.2684 2.0982 2.0991 4.7721 4.7737 11.1645 11.1675 12.0238 12.0241 12.7269 12.7306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1815-0.4229 ( 3259 PWs) bands (ev): -47.2430 -47.2430 -22.0197 -22.0194 -19.3059 -19.2979 -19.1361 -19.1334 -19.1123 -19.1073 -17.4341 -17.4340 -7.5628 -7.5624 -4.5839 -4.5784 -4.3038 -4.3034 -3.7468 -3.7394 -0.1833 -0.1814 1.1681 1.1702 2.0617 2.0623 4.6911 4.6926 10.5795 10.5802 12.3636 12.3650 13.1880 13.1913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1815-0.2626 ( 3264 PWs) bands (ev): -47.2435 -47.2435 -22.0356 -22.0354 -19.3063 -19.2986 -19.1373 -19.1340 -19.1128 -19.1069 -17.4196 -17.4193 -7.5010 -7.5009 -4.5903 -4.5858 -4.2556 -4.2532 -3.7244 -3.7166 -0.1417 -0.1409 0.9959 0.9978 2.0254 2.0290 4.7998 4.8012 9.9431 9.9451 12.7198 12.7230 13.8075 13.8104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0692 0.0102 ( 3255 PWs) bands (ev): -47.2446 -47.2446 -22.0672 -22.0670 -19.2953 -19.2907 -19.1242 -19.1215 -19.1091 -19.1022 -17.4453 -17.4447 -7.4869 -7.4868 -4.7353 -4.7317 -3.8708 -3.8668 -3.6798 -3.6729 0.1751 0.1769 0.7299 0.7345 1.9509 1.9587 5.2153 5.2161 9.0653 9.0680 12.5565 12.5624 13.4249 13.4296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0692 0.1704 ( 3258 PWs) bands (ev): -47.2447 -47.2447 -22.0651 -22.0649 -19.2913 -19.2849 -19.1180 -19.1135 -19.1047 -19.1031 -17.4821 -17.4819 -7.4810 -7.4810 -4.7919 -4.7885 -3.8108 -3.8107 -3.6165 -3.6114 0.2811 0.2812 0.5970 0.6020 2.0147 2.0241 5.3551 5.3552 9.1740 9.1769 12.0174 12.0200 13.1965 13.1977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0692 0.3307 ( 3251 PWs) bands (ev): -47.2444 -47.2444 -22.0475 -22.0472 -19.2991 -19.2868 -19.1272 -19.1209 -19.1087 -19.1022 -17.4908 -17.4901 -7.5187 -7.5184 -4.7221 -4.7192 -3.9195 -3.9180 -3.6256 -3.6209 0.2212 0.2270 0.6603 0.6685 2.1175 2.1272 5.3583 5.3592 9.6312 9.6340 11.6352 11.6367 13.0264 13.0300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0692 0.4909 ( 3255 PWs) bands (ev): -47.2439 -47.2439 -22.0224 -22.0221 -19.3128 -19.3005 -19.1468 -19.1379 -19.1131 -19.1049 -17.4682 -17.4671 -7.5735 -7.5732 -4.5865 -4.5840 -4.1171 -4.1132 -3.6939 -3.6897 0.0536 0.0588 0.8685 0.8765 2.1911 2.1997 5.2301 5.2318 10.3473 10.3498 11.5429 11.5440 12.9286 12.9332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0692 0.6512 ( 3238 PWs) bands (ev): -47.2432 -47.2432 -22.0055 -22.0053 -19.3175 -19.3110 -19.1539 -19.1478 -19.1145 -19.1071 -17.4461 -17.4454 -7.6049 -7.6044 -4.5274 -4.5251 -4.2605 -4.2564 -3.7517 -3.7479 -0.1006 -0.0972 1.0796 1.0854 2.1917 2.1976 5.0182 5.0202 11.0725 11.0747 11.6608 11.6617 12.8792 12.8837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0692-0.6309 ( 3244 PWs) bands (ev): -47.2429 -47.2429 -22.0065 -22.0062 -19.3114 -19.3053 -19.1466 -19.1418 -19.1122 -19.1071 -17.4408 -17.4404 -7.6000 -7.5995 -4.5948 -4.5914 -4.2717 -4.2701 -3.7654 -3.7606 -0.1804 -0.1782 1.1947 1.1977 2.1432 2.1452 4.8124 4.8143 11.2096 11.2118 11.8933 11.8938 12.8855 12.8887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0692-0.4706 ( 3259 PWs) bands (ev): -47.2430 -47.2430 -22.0209 -22.0206 -19.3043 -19.2974 -19.1356 -19.1333 -19.1093 -19.1046 -17.4359 -17.4358 -7.5760 -7.5757 -4.5770 -4.5719 -4.3033 -4.3027 -3.7593 -3.7526 -0.1830 -0.1814 1.1939 1.1958 2.0809 2.0815 4.7140 4.7154 10.5977 10.5981 12.1845 12.1860 13.2429 13.2458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0692-0.3104 ( 3270 PWs) bands (ev): -47.2435 -47.2435 -22.0397 -22.0395 -19.3021 -19.2960 -19.1328 -19.1312 -19.1095 -19.1041 -17.4212 -17.4210 -7.5494 -7.5493 -4.4740 -4.4685 -4.3311 -4.3291 -3.7555 -3.7471 -0.1165 -0.1154 1.1054 1.1069 2.0104 2.0121 4.7825 4.7838 9.8715 9.8728 12.4488 12.4505 13.8833 13.8853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0692-0.1501 ( 3266 PWs) bands (ev): -47.2441 -47.2441 -22.0566 -22.0565 -19.3013 -19.2957 -19.1327 -19.1296 -19.1101 -19.1034 -17.4181 -17.4176 -7.5187 -7.5186 -4.5875 -4.5839 -4.1050 -4.0996 -3.7317 -3.7229 0.0164 0.0167 0.9358 0.9383 1.9546 1.9595 4.9872 4.9886 9.3172 9.3195 12.6568 12.6609 14.0404 14.0461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0648 0.1840 ( 3248 PWs) bands (ev): -47.2446 -47.2446 -22.0616 -22.0615 -19.2863 -19.2860 -19.1166 -19.1163 -19.0977 -19.0974 -17.4975 -17.4972 -7.5321 -7.5321 -4.7760 -4.7749 -3.8390 -3.8390 -3.6082 -3.6065 0.3057 0.3057 0.6941 0.6953 2.0656 2.0680 5.4178 5.4178 9.6081 9.6098 10.8480 10.8485 13.3653 13.3661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0648 0.3443 ( 3253 PWs) bands (ev): -47.2444 -47.2444 -22.0523 -22.0523 -19.2934 -19.2864 -19.1242 -19.1203 -19.1023 -19.0961 -17.4927 -17.4918 -7.5342 -7.5340 -4.7506 -4.7496 -3.9187 -3.9164 -3.6183 -3.6169 0.2393 0.2427 0.7257 0.7293 2.1078 2.1108 5.3658 5.3675 9.9743 9.9756 10.7402 10.7413 13.4061 13.4089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0648 0.5046 ( 3243 PWs) bands (ev): -47.2439 -47.2439 -22.0345 -22.0344 -19.3062 -19.2968 -19.1423 -19.1344 -19.1039 -19.0985 -17.4617 -17.4605 -7.5668 -7.5665 -4.6445 -4.6423 -4.0969 -4.0928 -3.6861 -3.6844 0.0753 0.0783 0.8970 0.9005 2.1462 2.1493 5.1928 5.1957 10.3531 10.3546 11.1483 11.1501 13.3918 13.3973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0648 0.6648 ( 3240 PWs) bands (ev): -47.2433 -47.2433 -22.0202 -22.0201 -19.3108 -19.3036 -19.1497 -19.1409 -19.1037 -19.1000 -17.4406 -17.4396 -7.5973 -7.5970 -4.5601 -4.5564 -4.2616 -4.2561 -3.7505 -3.7482 -0.0900 -0.0881 1.0984 1.1009 2.1661 2.1684 4.9832 4.9862 10.7385 10.7400 11.5823 11.5846 13.3867 13.3925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0648 0.8251 ( 3246 PWs) bands (ev): -47.2429 -47.2429 -22.0168 -22.0167 -19.3051 -19.3005 -19.1433 -19.1370 -19.1014 -19.0993 -17.4409 -17.4404 -7.6117 -7.6114 -4.5812 -4.5787 -4.2918 -4.2880 -3.7839 -3.7815 -0.1840 -0.1830 1.2357 1.2369 2.1676 2.1685 4.8312 4.8333 11.1225 11.1236 11.4602 11.4615 13.2862 13.2881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0648-0.4570 ( 3234 PWs) bands (ev): -47.2429 -47.2429 -22.0220 -22.0219 -19.2997 -19.2980 -19.1356 -19.1348 -19.0996 -19.0982 -17.4422 -17.4421 -7.6192 -7.6192 -4.5619 -4.5600 -4.2900 -4.2894 -3.7979 -3.7955 -0.1822 -0.1820 1.2731 1.2735 2.1476 2.1481 4.8011 4.8015 10.7981 10.7987 11.6165 11.6172 13.3281 13.3292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0648-0.2967 ( 3247 PWs) bands (ev): -47.2434 -47.2434 -22.0316 -22.0316 -19.3021 -19.2987 -19.1392 -19.1353 -19.1012 -19.0991 -17.4349 -17.4345 -7.6229 -7.6227 -4.4667 -4.4624 -4.2988 -4.2950 -3.7923 -3.7884 -0.0903 -0.0899 1.2041 1.2044 2.1063 2.1074 4.9094 4.9108 10.1962 10.1976 11.8535 11.8547 13.7185 13.7219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0648-0.1365 ( 3248 PWs) bands (ev): -47.2439 -47.2439 -22.0444 -22.0444 -19.3035 -19.2976 -19.1397 -19.1343 -19.1023 -19.0986 -17.4395 -17.4387 -7.6071 -7.6069 -4.5437 -4.5411 -4.1185 -4.1163 -3.7461 -3.7423 0.0667 0.0679 1.0358 1.0365 2.0634 2.0647 5.1151 5.1172 9.7184 9.7203 11.7966 11.7986 13.4515 13.4571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0648 0.0238 ( 3250 PWs) bands (ev): -47.2445 -47.2445 -22.0571 -22.0570 -19.2958 -19.2901 -19.1286 -19.1245 -19.1014 -19.0968 -17.4688 -17.4680 -7.5674 -7.5672 -4.6906 -4.6888 -3.9104 -3.9093 -3.6725 -3.6701 0.2279 0.2297 0.8272 0.8289 2.0462 2.0479 5.3184 5.3199 9.4996 9.5016 11.3255 11.3266 13.3322 13.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1772 0.2966 ( 3247 PWs) bands (ev): -47.2444 -47.2444 -22.0525 -22.0524 -19.2937 -19.2869 -19.1250 -19.1210 -19.1018 -19.0959 -17.4905 -17.4897 -7.5428 -7.5426 -4.7403 -4.7395 -3.9197 -3.9175 -3.6251 -3.6241 0.2407 0.2437 0.7451 0.7482 2.1040 2.1060 5.3643 5.3660 9.9583 9.9595 10.7364 10.7376 13.4027 13.4058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1772 0.4568 ( 3247 PWs) bands (ev): -47.2439 -47.2439 -22.0378 -22.0378 -19.3040 -19.2944 -19.1401 -19.1312 -19.1038 -19.0977 -17.4646 -17.4633 -7.5066 -7.5064 -4.7388 -4.7368 -4.0630 -4.0589 -3.6528 -3.6509 0.0640 0.0675 0.7870 0.7900 2.1473 2.1487 5.1837 5.1869 10.3257 10.3277 11.2525 11.2546 13.5873 13.5916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1772 0.6171 ( 3242 PWs) bands (ev): -47.2433 -47.2433 -22.0218 -22.0218 -19.3146 -19.3045 -19.1538 -19.1419 -19.1035 -19.0995 -17.4349 -17.4337 -7.5165 -7.5163 -4.6896 -4.6864 -4.2021 -4.1972 -3.7191 -3.7164 -0.1130 -0.1106 0.9312 0.9327 2.1797 2.1806 4.9795 4.9833 10.6980 10.7003 11.8724 11.8758 13.5741 13.5791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1772 0.7773 ( 3236 PWs) bands (ev): -47.2429 -47.2429 -22.0147 -22.0146 -19.3128 -19.3048 -19.1525 -19.1416 -19.1022 -19.0997 -17.4300 -17.4291 -7.5544 -7.5542 -4.6472 -4.6439 -4.2807 -4.2757 -3.7596 -3.7564 -0.2092 -0.2078 1.1014 1.1023 2.1892 2.1897 4.8425 4.8459 11.1083 11.1104 11.7506 11.7529 13.4347 13.4390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1772 0.9376 ( 3241 PWs) bands (ev): -47.2429 -47.2429 -22.0177 -22.0176 -19.3047 -19.3002 -19.1430 -19.1367 -19.1007 -19.0989 -17.4404 -17.4398 -7.6095 -7.6093 -4.5812 -4.5787 -4.2939 -4.2899 -3.7841 -3.7818 -0.1862 -0.1853 1.2333 1.2343 2.1683 2.1691 4.8299 4.8319 11.0659 11.0671 11.4924 11.4937 13.3204 13.3224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1772-0.3444 ( 3243 PWs) bands (ev): -47.2433 -47.2433 -22.0258 -22.0257 -19.3019 -19.3008 -19.1391 -19.1384 -19.1010 -19.1000 -17.4418 -17.4418 -7.6704 -7.6700 -4.4332 -4.4318 -4.2843 -4.2834 -3.8188 -3.8176 -0.0631 -0.0623 1.2880 1.2886 2.1204 2.1215 4.9484 4.9487 10.3904 10.3914 11.6106 11.6114 13.3912 13.3941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1772-0.1842 ( 3249 PWs) bands (ev): -47.2439 -47.2439 -22.0362 -22.0361 -19.3066 -19.3032 -19.1435 -19.1408 -19.1017 -19.0999 -17.4392 -17.4388 -7.7068 -7.7065 -4.3598 -4.3574 -4.1902 -4.1875 -3.8197 -3.8171 0.1082 0.1092 1.2274 1.2290 2.0689 2.0707 5.1523 5.1534 9.8203 9.8215 11.5245 11.5256 13.0081 13.0118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1772-0.0239 ( 3258 PWs) bands (ev): -47.2444 -47.2444 -22.0479 -22.0478 -19.3060 -19.2984 -19.1411 -19.1352 -19.1006 -19.0980 -17.4546 -17.4537 -7.6882 -7.6879 -4.5006 -4.4993 -3.9590 -3.9580 -3.7684 -3.7668 0.2642 0.2655 1.0471 1.0497 2.0488 2.0515 5.3483 5.3495 9.5185 9.5198 11.1642 11.1650 12.9368 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 0.1772 0.1363 ( 3259 PWs) bands (ev): -47.2446 -47.2446 -22.0558 -22.0557 -19.2971 -19.2888 -19.1299 -19.1237 -19.0992 -19.0964 -17.4829 -17.4820 -7.6186 -7.6183 -4.6522 -4.6516 -3.8540 -3.8540 -3.6851 -3.6846 0.3267 0.3268 0.8432 0.8454 2.0656 2.0682 5.4332 5.4332 9.5894 9.5906 10.7793 10.7804 13.1426 13.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2896 0.4091 ( 3245 PWs) bands (ev): -47.2439 -47.2439 -22.0328 -22.0327 -19.3068 -19.2962 -19.1419 -19.1338 -19.1063 -19.0998 -17.4663 -17.4651 -7.5311 -7.5308 -4.6889 -4.6867 -4.0826 -4.0785 -3.6644 -3.6620 0.0609 0.0649 0.8170 0.8220 2.1635 2.1685 5.2014 5.2043 10.4065 10.4088 11.2065 11.2082 13.3726 13.3769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2896 0.5694 ( 3237 PWs) bands (ev): -47.2433 -47.2433 -22.0184 -22.0183 -19.3183 -19.3073 -19.1567 -19.1447 -19.1062 -19.1015 -17.4335 -17.4322 -7.4765 -7.4762 -4.7379 -4.7350 -4.1761 -4.1714 -3.7059 -3.7031 -0.1345 -0.1315 0.8441 0.8469 2.1947 2.1977 4.9917 4.9954 10.7434 10.7463 12.0536 12.0572 13.2884 13.2915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2896 0.7296 ( 3243 PWs) bands (ev): -47.2430 -47.2430 -22.0093 -22.0092 -19.3221 -19.3123 -19.1612 -19.1488 -19.1053 -19.1027 -17.4194 -17.4183 -7.4920 -7.4917 -4.7261 -4.7232 -4.2337 -4.2296 -3.7487 -3.7456 -0.2391 -0.2371 0.9606 0.9612 2.2071 2.2078 4.8562 4.8600 11.1318 11.1347 12.2131 12.2164 13.1760 13.1771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2896 0.8899 ( 3247 PWs) bands (ev): -47.2429 -47.2429 -22.0101 -22.0100 -19.3143 -19.3070 -19.1534 -19.1437 -19.1052 -19.1021 -17.4325 -17.4316 -7.5647 -7.5644 -4.6336 -4.6307 -4.2805 -4.2762 -3.7590 -3.7559 -0.2081 -0.2063 1.1143 1.1164 2.1895 2.1911 4.8514 4.8546 11.3854 11.3883 11.5738 11.5749 13.1732 13.1756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2896 1.0501 ( 3241 PWs) bands (ev): -47.2433 -47.2433 -22.0167 -22.0165 -19.3080 -19.3036 -19.1456 -19.1410 -19.1061 -19.1020 -17.4466 -17.4461 -7.6696 -7.6692 -4.4615 -4.4584 -4.2764 -4.2723 -3.7963 -3.7943 -0.0524 -0.0507 1.2551 1.2578 2.1416 2.1443 4.9838 4.9856 10.7758 10.7766 11.4574 11.4594 13.1042 13.1100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2896-0.2319 ( 3244 PWs) bands (ev): -47.2438 -47.2438 -22.0243 -22.0241 -19.3108 -19.3087 -19.1476 -19.1462 -19.1057 -19.1025 -17.4458 -17.4458 -7.7645 -7.7640 -4.2566 -4.2541 -4.2306 -4.2280 -3.8565 -3.8563 0.1522 0.1537 1.3331 1.3345 2.0796 2.0808 5.2018 5.2023 10.0994 10.1001 11.3408 11.3425 12.5243 12.5269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2896-0.0716 ( 3248 PWs) bands (ev): -47.2443 -47.2443 -22.0325 -22.0324 -19.3165 -19.3109 -19.1516 -19.1467 -19.1034 -19.1014 -17.4480 -17.4475 -7.7992 -7.7989 -4.3039 -4.3033 -4.0188 -4.0177 -3.8620 -3.8612 0.3192 0.3203 1.2694 1.2728 2.0520 2.0559 5.4048 5.4054 9.6750 9.6756 11.0576 11.0584 12.2853 12.2876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2896 0.0886 ( 3251 PWs) bands (ev): -47.2445 -47.2445 -22.0403 -22.0401 -19.3123 -19.3010 -19.1474 -19.1372 -19.1018 -19.1000 -17.4668 -17.4658 -7.7497 -7.7494 -4.4411 -4.4409 -3.8922 -3.8922 -3.8073 -3.8067 0.3775 0.3775 1.0743 1.0792 2.0804 2.0867 5.4837 5.4837 9.6694 9.6702 10.6968 10.6982 12.5859 12.5897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2896 0.2489 ( 3249 PWs) bands (ev): -47.2444 -47.2444 -22.0418 -22.0416 -19.3041 -19.2925 -19.1377 -19.1296 -19.1034 -19.0990 -17.4817 -17.4806 -7.6403 -7.6399 -4.5854 -4.5843 -3.9569 -3.9546 -3.7004 -3.6988 0.2717 0.2746 0.8954 0.9007 2.1237 2.1299 5.3973 5.3987 10.0498 10.0507 10.6362 10.6378 13.0363 13.0412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4019 0.5217 ( 3243 PWs) bands (ev): -47.2433 -47.2433 -22.0116 -22.0114 -19.3203 -19.3109 -19.1574 -19.1479 -19.1109 -19.1050 -17.4370 -17.4359 -7.5008 -7.5005 -4.6760 -4.6735 -4.2080 -4.2034 -3.7068 -3.7037 -0.1547 -0.1512 0.8819 0.8868 2.2105 2.2156 5.0147 5.0176 10.8417 10.8445 11.9896 11.9912 13.0931 13.0954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4019 0.6819 ( 3245 PWs) bands (ev): -47.2430 -47.2430 -22.0030 -22.0029 -19.3281 -19.3197 -19.1656 -19.1553 -19.1092 -19.1068 -17.4140 -17.4130 -7.4564 -7.4562 -4.7483 -4.7460 -4.2197 -4.2163 -3.7380 -3.7359 -0.2824 -0.2805 0.8883 0.8896 2.2238 2.2254 4.8782 4.8814 11.1664 11.1693 12.6129 12.6181 12.7584 12.7617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4019 0.8422 ( 3245 PWs) bands (ev): -47.2429 -47.2429 -22.0027 -22.0026 -19.3236 -19.3166 -19.1617 -19.1524 -19.1097 -19.1065 -17.4223 -17.4214 -7.5046 -7.5043 -4.6897 -4.6874 -4.2510 -4.2475 -3.7428 -3.7399 -0.2580 -0.2557 0.9806 0.9833 2.2142 2.2163 4.8739 4.8769 11.3146 11.3174 12.1021 12.1031 12.9166 12.9180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4019 1.0024 ( 3233 PWs) bands (ev): -47.2432 -47.2432 -22.0086 -22.0084 -19.3150 -19.3087 -19.1521 -19.1457 -19.1117 -19.1052 -17.4466 -17.4458 -7.6229 -7.6224 -4.5145 -4.5116 -4.2665 -4.2621 -3.7602 -3.7570 -0.0823 -0.0793 1.1248 1.1298 2.1789 2.1840 5.0102 5.0126 11.1572 11.1596 11.4064 11.4081 12.9838 12.9890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4019 1.1627 ( 3242 PWs) bands (ev): -47.2438 -47.2438 -22.0143 -22.0140 -19.3162 -19.3098 -19.1521 -19.1471 -19.1113 -19.1055 -17.4564 -17.4559 -7.7608 -7.7603 -4.3039 -4.3002 -4.2047 -4.1998 -3.8326 -3.8301 0.1672 0.1696 1.2848 1.2900 2.1180 2.1236 5.2408 5.2421 10.5647 10.5650 11.0648 11.0664 12.4429 12.4466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4019-0.1194 ( 3238 PWs) bands (ev): -47.2442 -47.2442 -22.0181 -22.0179 -19.3224 -19.3206 -19.1570 -19.1550 -19.1081 -19.1051 -17.4521 -17.4520 -7.8545 -7.8542 -4.2110 -4.2107 -4.0449 -4.0439 -3.9076 -3.9063 0.3656 0.3669 1.3959 1.3975 2.0563 2.0576 5.4613 5.4617 9.9917 9.9918 10.9731 10.9742 11.7699 11.7713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4019 0.0409 ( 3236 PWs) bands (ev): -47.2444 -47.2444 -22.0222 -22.0221 -19.3252 -19.3178 -19.1592 -19.1518 -19.1054 -19.1050 -17.4570 -17.4564 -7.8565 -7.8563 -4.2535 -4.2526 -3.9357 -3.9354 -3.9139 -3.9128 0.4328 0.4328 1.3220 1.3270 2.0690 2.0751 5.5476 5.5477 9.8559 9.8563 10.7206 10.7216 11.8414 11.8424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4019 0.2012 ( 3242 PWs) bands (ev): -47.2443 -47.2443 -22.0251 -22.0249 -19.3175 -19.3050 -19.1529 -19.1417 -19.1075 -19.1039 -17.4705 -17.4695 -7.7639 -7.7635 -4.3775 -4.3759 -4.0083 -4.0055 -3.8084 -3.8058 0.3290 0.3314 1.1256 1.1325 2.1325 2.1411 5.4490 5.4499 10.2268 10.2277 10.5712 10.5733 12.4667 12.4700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4019 0.3614 ( 3253 PWs) bands (ev): -47.2438 -47.2438 -22.0216 -22.0213 -19.3130 -19.3018 -19.1479 -19.1397 -19.1108 -19.1037 -17.4661 -17.4651 -7.6219 -7.6215 -4.5291 -4.5267 -4.1372 -4.1329 -3.7219 -3.7186 0.0859 0.0902 0.9656 0.9726 2.1809 2.1886 5.2342 5.2363 10.5653 10.5674 11.1051 11.1061 12.9775 12.9828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5143 0.6342 ( 3243 PWs) bands (ev): -47.2429 -47.2429 -21.9988 -21.9987 -19.3275 -19.3229 -19.1640 -19.1583 -19.1129 -19.1100 -17.4161 -17.4155 -7.4661 -7.4659 -4.7077 -4.7064 -4.2469 -4.2443 -3.7265 -3.7243 -0.3077 -0.3058 0.9115 0.9141 2.2254 2.2278 4.8875 4.8894 11.1779 11.1797 12.4955 12.4978 12.8039 12.8064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5143 0.7945 ( 3247 PWs) bands (ev): -47.2430 -47.2430 -21.9990 -21.9989 -19.3283 -19.3235 -19.1647 -19.1587 -19.1127 -19.1101 -17.4146 -17.4140 -7.4569 -7.4568 -4.7181 -4.7167 -4.2425 -4.2400 -3.7246 -3.7226 -0.3135 -0.3118 0.8951 0.8974 2.2270 2.2293 4.8887 4.8905 11.1523 11.1542 12.5642 12.5665 12.7979 12.8006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5143 0.9547 ( 3249 PWs) bands (ev): -47.2433 -47.2433 -22.0053 -22.0051 -19.3205 -19.3133 -19.1566 -19.1499 -19.1155 -19.1080 -17.4419 -17.4410 -7.5493 -7.5489 -4.5855 -4.5837 -4.2444 -4.2402 -3.7246 -3.7206 -0.1486 -0.1447 0.9677 0.9739 2.2123 2.2186 5.0263 5.0280 10.8959 10.8981 12.0336 12.0347 12.8481 12.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5143 1.1150 ( 3244 PWs) bands (ev): -47.2438 -47.2438 -22.0110 -22.0107 -19.3184 -19.3076 -19.1536 -19.1447 -19.1155 -19.1075 -17.4656 -17.4648 -7.7004 -7.6998 -4.3914 -4.3891 -4.1762 -4.1718 -3.7844 -3.7800 0.1307 0.1348 1.1106 1.1185 2.1786 2.1875 5.2588 5.2600 10.6631 10.6651 11.2106 11.2115 12.5734 12.5774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5143 1.2752 ( 3242 PWs) bands (ev): -47.2442 -47.2442 -22.0115 -22.0113 -19.3262 -19.3163 -19.1613 -19.1515 -19.1117 -19.1078 -17.4652 -17.4645 -7.8391 -7.8387 -4.2454 -4.2434 -4.0399 -4.0366 -3.8827 -3.8787 0.3766 0.3787 1.3067 1.3137 2.1151 2.1235 5.4916 5.4922 10.4637 10.4644 10.6044 10.6060 11.9335 11.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5143-0.0068 ( 3236 PWs) bands (ev): -47.2444 -47.2444 -22.0100 -22.0099 -19.3300 -19.3286 -19.1627 -19.1612 -19.1087 -19.1087 -17.4578 -17.4577 -7.9001 -7.9000 -4.1781 -4.1778 -3.9634 -3.9633 -3.9463 -3.9459 0.4673 0.4673 1.4516 1.4529 2.0573 2.0588 5.5947 5.5947 10.1522 10.1522 10.7393 10.7395 11.3684 11.3684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5143 0.1534 ( 3243 PWs) bands (ev): -47.2442 -47.2442 -22.0101 -22.0099 -19.3271 -19.3194 -19.1618 -19.1541 -19.1118 -19.1080 -17.4622 -17.4616 -7.8552 -7.8547 -4.2187 -4.2169 -4.0454 -4.0421 -3.8993 -3.8955 0.3843 0.3861 1.3618 1.3678 2.0963 2.1033 5.4948 5.4954 10.4147 10.4150 10.6947 10.6957 11.7833 11.7843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5143 0.3137 ( 3245 PWs) bands (ev): -47.2438 -47.2438 -22.0094 -22.0090 -19.3190 -19.3091 -19.1544 -19.1461 -19.1156 -19.1079 -17.4642 -17.4634 -7.7255 -7.7249 -4.3543 -4.3520 -4.1862 -4.1818 -3.8038 -3.7995 0.1491 0.1528 1.1694 1.1769 2.1658 2.1744 5.2605 5.2617 10.7389 10.7409 11.1285 11.1296 12.5198 12.5235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5143 0.4739 ( 3246 PWs) bands (ev): -47.2433 -47.2433 -22.0045 -22.0043 -19.3197 -19.3129 -19.1558 -19.1495 -19.1158 -19.1081 -17.4438 -17.4431 -7.5720 -7.5716 -4.5580 -4.5563 -4.2523 -4.2481 -3.7357 -3.7316 -0.1315 -0.1278 1.0106 1.0169 2.2065 2.2129 5.0250 5.0267 10.9543 10.9563 11.9375 11.9384 12.8185 12.8227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3847-0.2661 ( 3256 PWs) bands (ev): -47.2430 -47.2430 -22.0008 -22.0007 -19.3271 -19.3223 -19.1624 -19.1587 -19.1137 -19.1115 -17.4128 -17.4125 -7.4451 -7.4450 -4.7187 -4.7173 -4.2471 -4.2463 -3.7144 -3.7123 -0.3263 -0.3259 0.8875 0.8886 2.2102 2.2121 4.8699 4.8704 10.9935 10.9953 12.6855 12.6865 12.9233 12.9245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3847-0.1059 ( 3261 PWs) bands (ev): -47.2433 -47.2433 -22.0084 -22.0082 -19.3221 -19.3137 -19.1576 -19.1505 -19.1163 -19.1090 -17.4348 -17.4340 -7.4797 -7.4796 -4.6623 -4.6606 -4.2189 -4.2156 -3.6916 -3.6876 -0.2022 -0.1985 0.8510 0.8570 2.2108 2.2173 5.0157 5.0159 10.6348 10.6373 12.6518 12.6542 12.7879 12.7931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3847 0.0544 ( 3255 PWs) bands (ev): -47.2438 -47.2438 -22.0159 -22.0156 -19.3164 -19.3032 -19.1507 -19.1399 -19.1168 -19.1076 -17.4692 -17.4682 -7.6054 -7.6049 -4.5189 -4.5165 -4.1372 -4.1336 -3.7197 -3.7145 0.0613 0.0669 0.9137 0.9227 2.2047 2.2146 5.2479 5.2484 10.3383 10.3406 11.8728 11.8744 12.5024 12.5072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3847 0.2146 ( 3255 PWs) bands (ev): -47.2442 -47.2442 -22.0161 -22.0157 -19.3216 -19.3053 -19.1577 -19.1415 -19.1127 -19.1080 -17.4808 -17.4797 -7.7609 -7.7604 -4.3568 -4.3539 -4.0167 -4.0135 -3.8141 -3.8090 0.3429 0.3465 1.0733 1.0822 2.1808 2.1920 5.4823 5.4827 10.2163 10.2177 10.9964 10.9973 12.1928 12.1930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3847 0.3749 ( 3241 PWs) bands (ev): -47.2444 -47.2444 -22.0098 -22.0095 -19.3310 -19.3195 -19.1657 -19.1536 -19.1098 -19.1098 -17.4690 -17.4682 -7.8704 -7.8702 -4.2264 -4.2237 -3.9627 -3.9624 -3.9082 -3.9050 0.4664 0.4664 1.3162 1.3237 2.1197 2.1293 5.6005 5.6005 10.3686 10.3693 10.5132 10.5151 11.6857 11.6874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3847-0.9071 ( 3232 PWs) bands (ev): -47.2442 -47.2442 -22.0040 -22.0038 -19.3288 -19.3265 -19.1630 -19.1602 -19.1137 -19.1096 -17.4604 -17.4603 -7.8837 -7.8833 -4.1696 -4.1692 -4.0557 -4.0519 -3.9286 -3.9243 0.4059 0.4076 1.4611 1.4631 2.0696 2.0712 5.5138 5.5144 10.5547 10.5552 10.8239 10.8250 11.4403 11.4418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3847-0.7469 ( 3237 PWs) bands (ev): -47.2437 -47.2437 -22.0019 -22.0016 -19.3216 -19.3153 -19.1572 -19.1515 -19.1182 -19.1104 -17.4614 -17.4610 -7.7968 -7.7961 -4.2594 -4.2576 -4.1947 -4.1918 -3.8651 -3.8604 0.2093 0.2121 1.3572 1.3629 2.1121 2.1181 5.2689 5.2700 10.8878 10.8899 11.2477 11.2500 12.1399 12.1420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3847-0.5866 ( 3232 PWs) bands (ev): -47.2432 -47.2432 -22.0005 -22.0002 -19.3172 -19.3116 -19.1523 -19.1482 -19.1189 -19.1100 -17.4509 -17.4504 -7.6516 -7.6510 -4.4781 -4.4763 -4.2532 -4.2503 -3.7804 -3.7755 -0.0621 -0.0586 1.1737 1.1798 2.1684 2.1746 5.0112 5.0124 11.0931 11.0951 11.9139 11.9157 12.5186 12.5228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3847-0.4264 ( 3231 PWs) bands (ev): -47.2429 -47.2429 -21.9988 -21.9986 -19.3218 -19.3189 -19.1577 -19.1553 -19.1150 -19.1110 -17.4249 -17.4246 -7.5140 -7.5136 -4.6495 -4.6480 -4.2685 -4.2663 -3.7344 -3.7305 -0.2759 -0.2736 1.0076 1.0111 2.1984 2.2012 4.8627 4.8637 11.1923 11.1936 12.3937 12.3962 12.7490 12.7515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2723-0.1536 ( 3261 PWs) bands (ev): -47.2434 -47.2434 -22.0165 -22.0163 -19.3192 -19.3097 -19.1545 -19.1469 -19.1143 -19.1080 -17.4287 -17.4279 -7.4483 -7.4482 -4.7138 -4.7113 -4.1934 -4.1911 -3.6838 -3.6799 -0.1999 -0.1973 0.8167 0.8211 2.1727 2.1785 4.9695 4.9707 10.4293 10.4321 12.8203 12.8263 13.0606 13.0635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2723 0.0067 ( 3254 PWs) bands (ev): -47.2439 -47.2439 -22.0267 -22.0264 -19.3113 -19.2986 -19.1440 -19.1351 -19.1150 -19.1060 -17.4656 -17.4646 -7.5136 -7.5133 -4.6579 -4.6552 -4.0902 -4.0874 -3.6616 -3.6568 0.0137 0.0194 0.7715 0.7799 2.1768 2.1859 5.2049 5.2058 10.0927 10.0956 12.1547 12.1564 12.8682 12.8725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2723 0.1669 ( 3255 PWs) bands (ev): -47.2443 -47.2443 -22.0294 -22.0290 -19.3112 -19.2939 -19.1451 -19.1297 -19.1107 -19.1055 -17.4917 -17.4906 -7.6459 -7.6454 -4.5286 -4.5257 -3.9762 -3.9738 -3.7162 -3.7113 0.2820 0.2873 0.8387 0.8478 2.1828 2.1940 5.4365 5.4370 9.9476 9.9496 11.2721 11.2732 12.5320 12.5353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2723 0.3272 ( 3241 PWs) bands (ev): -47.2444 -47.2444 -22.0215 -22.0212 -19.3211 -19.3033 -19.1575 -19.1393 -19.1080 -19.1076 -17.4851 -17.4839 -7.7776 -7.7771 -4.3683 -4.3655 -3.9358 -3.9356 -3.8190 -3.8150 0.4307 0.4307 1.0474 1.0555 2.1707 2.1822 5.5621 5.5622 10.0800 10.0807 10.6823 10.6837 12.2408 12.2417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2723 0.4874 ( 3243 PWs) bands (ev): -47.2442 -47.2442 -22.0098 -22.0095 -19.3270 -19.3170 -19.1622 -19.1521 -19.1125 -19.1084 -17.4662 -17.4654 -7.8425 -7.8421 -4.2383 -4.2361 -4.0418 -4.0383 -3.8866 -3.8822 0.3813 0.3834 1.3118 1.3190 2.1185 2.1272 5.4978 5.4983 10.5422 10.5428 10.5888 10.5902 11.8993 11.9001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2723-0.7946 ( 3234 PWs) bands (ev): -47.2437 -47.2437 -22.0028 -22.0025 -19.3204 -19.3164 -19.1563 -19.1526 -19.1171 -19.1099 -17.4588 -17.4587 -7.8123 -7.8116 -4.2484 -4.2453 -4.1885 -4.1878 -3.8788 -3.8748 0.2192 0.2217 1.4159 1.4185 2.0868 2.0883 5.2640 5.2651 10.8456 10.8459 11.2406 11.2424 11.9539 11.9569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2723-0.6343 ( 3227 PWs) bands (ev): -47.2432 -47.2432 -22.0016 -22.0012 -19.3140 -19.3081 -19.1484 -19.1452 -19.1183 -19.1098 -17.4548 -17.4546 -7.7061 -7.7053 -4.4573 -4.4541 -4.2270 -4.2258 -3.8125 -3.8078 -0.0031 -0.0003 1.3112 1.3154 2.1199 2.1237 4.9921 4.9936 11.2052 11.2081 11.6434 11.6446 12.5783 12.5822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2723-0.4741 ( 3234 PWs) bands (ev): -47.2429 -47.2429 -22.0029 -22.0026 -19.3151 -19.3094 -19.1502 -19.1460 -19.1146 -19.1094 -17.4365 -17.4362 -7.5755 -7.5750 -4.6078 -4.6048 -4.2707 -4.2691 -3.7544 -3.7494 -0.2061 -0.2037 1.1377 1.1412 2.1545 2.1570 4.8210 4.8226 11.2085 11.2107 12.1305 12.1313 12.7782 12.7813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2723-0.3138 ( 3251 PWs) bands (ev): -47.2430 -47.2430 -22.0072 -22.0070 -19.3207 -19.3138 -19.1565 -19.1508 -19.1124 -19.1101 -17.4180 -17.4176 -7.4756 -7.4753 -4.6929 -4.6901 -4.2570 -4.2557 -3.7235 -3.7195 -0.2839 -0.2830 0.9580 0.9586 2.1695 2.1710 4.8189 4.8204 10.8657 10.8677 12.6189 12.6206 13.0387 13.0402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1599-0.0410 ( 3259 PWs) bands (ev): -47.2440 -47.2440 -22.0383 -22.0381 -19.3058 -19.2955 -19.1380 -19.1316 -19.1113 -19.1032 -17.4567 -17.4557 -7.4724 -7.4723 -4.7371 -4.7343 -4.0543 -4.0520 -3.6477 -3.6434 0.0165 0.0206 0.7360 0.7419 2.1209 2.1281 5.1490 5.1509 9.8973 9.9004 12.2246 12.2278 13.2458 13.2476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1599 0.1192 ( 3259 PWs) bands (ev): -47.2444 -47.2444 -22.0452 -22.0449 -19.3001 -19.2873 -19.1293 -19.1221 -19.1078 -19.1016 -17.4931 -17.4922 -7.5407 -7.5404 -4.6987 -4.6961 -3.9297 -3.9278 -3.6350 -3.6308 0.2337 0.2392 0.6923 0.7002 2.1319 2.1412 5.3755 5.3766 9.7449 9.7475 11.3664 11.3676 13.0367 13.0405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1599 0.2795 ( 3245 PWs) bands (ev): -47.2445 -47.2445 -22.0395 -22.0392 -19.3060 -19.2894 -19.1396 -19.1247 -19.1048 -19.1024 -17.4989 -17.4978 -7.6516 -7.6511 -4.5689 -4.5667 -3.8935 -3.8934 -3.7027 -3.6991 0.3752 0.3753 0.8032 0.8098 2.1535 2.1637 5.4998 5.4998 9.8724 9.8739 10.7429 10.7439 12.7782 12.7821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1599 0.4397 ( 3247 PWs) bands (ev): -47.2443 -47.2443 -22.0247 -22.0244 -19.3167 -19.3025 -19.1522 -19.1393 -19.1085 -19.1045 -17.4766 -17.4755 -7.7432 -7.7427 -4.4055 -4.4035 -4.0038 -4.0010 -3.7899 -3.7866 0.3240 0.3270 1.0643 1.0718 2.1526 2.1621 5.4534 5.4543 10.3045 10.3053 10.5514 10.5534 12.5438 12.5472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1599 0.6000 ( 3245 PWs) bands (ev): -47.2438 -47.2438 -22.0116 -22.0114 -19.3174 -19.3108 -19.1532 -19.1479 -19.1128 -19.1066 -17.4579 -17.4574 -7.7664 -7.7658 -4.2952 -4.2916 -4.2053 -4.2005 -3.8369 -3.8339 0.1742 0.1768 1.2920 1.2975 2.1210 2.1270 5.2481 5.2494 10.6703 10.6708 11.0317 11.0334 12.3922 12.3958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1599-0.6821 ( 3235 PWs) bands (ev): -47.2432 -47.2432 -22.0071 -22.0067 -19.3107 -19.3055 -19.1454 -19.1435 -19.1136 -19.1071 -17.4535 -17.4535 -7.7154 -7.7148 -4.4510 -4.4482 -4.2270 -4.2265 -3.8236 -3.8198 -0.0024 -0.0002 1.3488 1.3510 2.1125 2.1136 4.9871 4.9883 11.0731 11.0738 11.4565 11.4590 12.7355 12.7399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1599-0.5218 ( 3249 PWs) bands (ev): -47.2429 -47.2429 -22.0092 -22.0089 -19.3080 -19.3018 -19.1421 -19.1386 -19.1107 -19.1056 -17.4453 -17.4450 -7.6235 -7.6230 -4.5825 -4.5790 -4.2661 -4.2649 -3.7776 -3.7728 -0.1580 -0.1560 1.2523 1.2548 2.1289 2.1302 4.8013 4.8029 11.1808 11.1828 11.7539 11.7546 12.9357 12.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1599-0.3615 ( 3248 PWs) bands (ev): -47.2430 -47.2430 -22.0152 -22.0150 -19.3116 -19.3042 -19.1473 -19.1407 -19.1090 -19.1058 -17.4277 -17.4272 -7.5330 -7.5328 -4.6369 -4.6331 -4.2826 -4.2803 -3.7440 -3.7388 -0.2258 -0.2244 1.0835 1.0847 2.1347 2.1356 4.7766 4.7787 10.7596 10.7614 12.2832 12.2853 13.2329 13.2350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1599-0.2013 ( 3256 PWs) bands (ev): -47.2434 -47.2434 -22.0256 -22.0254 -19.3131 -19.3039 -19.1487 -19.1409 -19.1103 -19.1049 -17.4264 -17.4255 -7.4745 -7.4743 -4.6929 -4.6897 -4.1981 -4.1958 -3.7046 -3.7000 -0.1592 -0.1577 0.8883 0.8905 2.1264 2.1306 4.9161 4.9184 10.2668 10.2695 12.6559 12.6616 13.4005 13.4048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0476 0.0715 ( 3254 PWs) bands (ev): -47.2445 -47.2445 -22.0560 -22.0559 -19.2932 -19.2867 -19.1222 -19.1191 -19.1054 -19.0982 -17.4841 -17.4833 -7.5050 -7.5049 -4.7708 -4.7686 -3.9007 -3.8993 -3.6178 -3.6145 0.2187 0.2222 0.6866 0.6913 2.0738 2.0798 5.3290 5.3304 9.5869 9.5895 11.4082 11.4094 13.3389 13.3405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0476 0.2318 ( 3262 PWs) bands (ev): -47.2446 -47.2446 -22.0552 -22.0550 -19.2927 -19.2835 -19.1218 -19.1160 -19.1015 -19.0978 -17.5039 -17.5034 -7.5481 -7.5478 -4.7386 -4.7370 -3.8550 -3.8549 -3.6159 -3.6132 0.3253 0.3253 0.6741 0.6783 2.1016 2.1087 5.4435 5.4435 9.7108 9.7128 10.8196 10.8199 13.2014 13.2046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0476 0.3920 ( 3243 PWs) bands (ev): -47.2443 -47.2443 -22.0415 -22.0412 -19.3033 -19.2909 -19.1361 -19.1277 -19.1043 -19.0994 -17.4870 -17.4860 -7.6201 -7.6198 -4.6103 -4.6090 -3.9538 -3.9513 -3.6836 -3.6814 0.2675 0.2710 0.8461 0.8521 2.1359 2.1430 5.4010 5.4024 10.0958 10.0970 10.6410 10.6423 13.0609 13.0656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0476 0.5523 ( 3247 PWs) bands (ev): -47.2438 -47.2438 -22.0242 -22.0240 -19.3118 -19.3030 -19.1476 -19.1411 -19.1074 -19.1020 -17.4590 -17.4581 -7.6723 -7.6719 -4.4623 -4.4597 -4.1589 -4.1546 -3.7566 -3.7547 0.1126 0.1155 1.0900 1.0953 2.1467 2.1526 5.2205 5.2227 10.4851 10.4859 11.0099 11.0113 12.9365 12.9422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0476 0.7125 ( 3241 PWs) bands (ev): -47.2433 -47.2433 -22.0144 -22.0142 -19.3089 -19.3043 -19.1462 -19.1418 -19.1077 -19.1030 -17.4479 -17.4475 -7.6748 -7.6743 -4.4600 -4.4572 -4.2715 -4.2677 -3.7976 -3.7953 -0.0466 -0.0447 1.2613 1.2643 2.1416 2.1446 4.9883 4.9901 10.8683 10.8690 11.4234 11.4256 13.0322 13.0382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0476-0.5695 ( 3255 PWs) bands (ev): -47.2429 -47.2429 -22.0146 -22.0144 -19.3036 -19.2993 -19.1379 -19.1370 -19.1049 -19.1014 -17.4469 -17.4468 -7.6379 -7.6375 -4.5706 -4.5682 -4.2672 -4.2667 -3.7954 -3.7922 -0.1586 -0.1572 1.2945 1.2959 2.1405 2.1409 4.8126 4.8135 11.1409 11.1419 11.4815 11.4827 13.1082 13.1102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0476-0.4093 ( 3248 PWs) bands (ev): -47.2430 -47.2430 -22.0210 -22.0209 -19.3035 -19.2984 -19.1388 -19.1346 -19.1038 -19.1007 -17.4373 -17.4369 -7.5896 -7.5894 -4.5796 -4.5759 -4.2993 -4.2969 -3.7752 -3.7706 -0.1916 -0.1906 1.2111 1.2122 2.1298 2.1303 4.7736 4.7751 10.7139 10.7148 11.8915 11.8931 13.3297 13.3321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0476-0.2490 ( 3252 PWs) bands (ev): -47.2434 -47.2434 -22.0316 -22.0315 -19.3066 -19.2995 -19.1430 -19.1360 -19.1054 -19.1011 -17.4288 -17.4281 -7.5454 -7.5452 -4.5909 -4.5870 -4.2475 -4.2444 -3.7427 -3.7377 -0.1206 -0.1197 1.0440 1.0446 2.1025 2.1047 4.8924 4.8948 10.1717 10.1738 12.2396 12.2428 13.7764 13.7782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0476-0.0888 ( 3250 PWs) bands (ev): -47.2440 -47.2440 -22.0452 -22.0451 -19.3028 -19.2949 -19.1371 -19.1306 -19.1064 -19.1000 -17.4464 -17.4454 -7.5107 -7.5106 -4.6955 -4.6927 -4.0618 -4.0598 -3.6818 -3.6776 0.0394 0.0415 0.8397 0.8424 2.0762 2.0805 5.1126 5.1149 9.7591 9.7617 12.0976 12.1010 13.4869 13.4916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.1413 ev ! total energy = -182.56413691 Ry Harris-Foulkes estimate = -182.56413692 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -118.53974902 Ry hartree contribution = 69.55035038 Ry xc contribution = -35.36808846 Ry ewald contribution = -98.20664981 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file NaNO2.save init_run : 13.45s CPU 32.25s WALL ( 1 calls) electrons : 411.34s CPU 417.47s WALL ( 1 calls) Called by init_run: wfcinit : 9.07s CPU 11.91s WALL ( 1 calls) potinit : 0.51s CPU 3.12s WALL ( 1 calls) Called by electrons: c_bands : 361.29s CPU 364.12s WALL ( 12 calls) sum_band : 48.62s CPU 49.89s WALL ( 12 calls) v_of_rho : 0.46s CPU 1.80s WALL ( 13 calls) v_h : 0.00s CPU 0.03s WALL ( 13 calls) v_xc : 0.44s CPU 0.88s WALL ( 13 calls) newd : 0.29s CPU 1.67s WALL ( 13 calls) mix_rho : 0.48s CPU 1.46s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.94s WALL ( 7100 calls) cegterg : 352.97s CPU 355.22s WALL ( 3408 calls) Called by sum_band: sum_band:bec : 0.76s CPU 1.71s WALL ( 3408 calls) addusdens : 0.20s CPU 0.28s WALL ( 12 calls) Called by *egterg: h_psi : 222.40s CPU 228.19s WALL ( 14024 calls) s_psi : 6.04s CPU 6.69s WALL ( 14024 calls) g_psi : 0.26s CPU 0.38s WALL ( 10332 calls) cdiaghg : 70.85s CPU 69.54s WALL ( 13740 calls) cegterg:over : 24.30s CPU 21.62s WALL ( 10332 calls) cegterg:upda : 1.22s CPU 4.14s WALL ( 10332 calls) cegterg:last : 0.64s CPU 1.76s WALL ( 3408 calls) Called by h_psi: h_psi:vloc : 202.70s CPU 208.07s WALL ( 14024 calls) h_psi:vnl : 19.48s CPU 19.64s WALL ( 14024 calls) add_vuspsi : 2.96s CPU 5.71s WALL ( 14024 calls) General routines calbec : 21.82s CPU 18.10s WALL ( 17432 calls) fft : 0.74s CPU 1.93s WALL ( 387 calls) ffts : 0.05s CPU 0.53s WALL ( 100 calls) fftw : 235.64s CPU 240.23s WALL ( 1419468 calls) interpolate : 0.11s CPU 0.59s WALL ( 100 calls) Parallel routines fft_scatter : 155.41s CPU 160.83s WALL ( 1419955 calls) PWSCF : 7m27.28s CPU 8m47.32s WALL This run was terminated on: 19:49:58 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=