Program PWSCF v.5.1.1 starts on 16Jul2015 at 14:47:47 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 28 20 7 410 253 55 Max 29 21 8 413 268 58 Sum 915 671 239 13161 8299 1807 bravais-lattice index = 14 lattice parameter (alat) = 6.9493 a.u. unit-cell volume = 209.5307 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 240.0000 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)= 6.949320 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.743289 celldm(5)= -0.151691 celldm(6)= -0.105020 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.105020 0.994470 0.000000 ) a(3) = ( -0.151691 -0.763441 0.627811 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.105604 0.370037 ) b(2) = ( 0.000000 1.005561 1.222798 ) b(3) = ( 0.000000 0.000000 1.592835 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Ga 13.00 69.72300 Ga( 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= 352 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014286 k( 2) = ( 0.0000000 0.0000000 0.1592835), wk = 0.0028571 k( 3) = ( 0.0000000 0.0000000 0.3185670), wk = 0.0028571 k( 4) = ( 0.0000000 0.0000000 0.4778506), wk = 0.0028571 k( 5) = ( 0.0000000 0.0000000 0.6371341), wk = 0.0028571 k( 6) = ( 0.0000000 0.0000000 -0.7964176), wk = 0.0014286 k( 7) = ( 0.0000000 0.1005561 0.1222798), wk = 0.0028571 k( 8) = ( 0.0000000 0.1005561 0.2815633), wk = 0.0028571 k( 9) = ( 0.0000000 0.1005561 0.4408469), wk = 0.0028571 k( 10) = ( 0.0000000 0.1005561 0.6001304), wk = 0.0028571 k( 11) = ( 0.0000000 0.1005561 0.7594139), wk = 0.0028571 k( 12) = ( 0.0000000 0.1005561 -0.6741378), wk = 0.0028571 k( 13) = ( 0.0000000 0.1005561 -0.5148542), wk = 0.0028571 k( 14) = ( 0.0000000 0.1005561 -0.3555707), wk = 0.0028571 k( 15) = ( 0.0000000 0.1005561 -0.1962872), wk = 0.0028571 k( 16) = ( 0.0000000 0.1005561 -0.0370037), wk = 0.0028571 k( 17) = ( 0.0000000 0.2011121 0.2445597), wk = 0.0028571 k( 18) = ( 0.0000000 0.2011121 0.4038432), wk = 0.0028571 k( 19) = ( 0.0000000 0.2011121 0.5631267), wk = 0.0028571 k( 20) = ( 0.0000000 0.2011121 0.7224102), wk = 0.0028571 k( 21) = ( 0.0000000 0.2011121 0.8816937), wk = 0.0028571 k( 22) = ( 0.0000000 0.2011121 -0.5518579), wk = 0.0028571 k( 23) = ( 0.0000000 0.2011121 -0.3925744), wk = 0.0028571 k( 24) = ( 0.0000000 0.2011121 -0.2332909), wk = 0.0028571 k( 25) = ( 0.0000000 0.2011121 -0.0740074), wk = 0.0028571 k( 26) = ( 0.0000000 0.2011121 0.0852761), wk = 0.0028571 k( 27) = ( 0.0000000 0.3016682 0.3668395), wk = 0.0028571 k( 28) = ( 0.0000000 0.3016682 0.5261230), wk = 0.0028571 k( 29) = ( 0.0000000 0.3016682 0.6854065), wk = 0.0028571 k( 30) = ( 0.0000000 0.3016682 0.8446900), wk = 0.0028571 k( 31) = ( 0.0000000 0.3016682 1.0039736), wk = 0.0028571 k( 32) = ( 0.0000000 0.3016682 -0.4295781), wk = 0.0028571 k( 33) = ( 0.0000000 0.3016682 -0.2702946), wk = 0.0028571 k( 34) = ( 0.0000000 0.3016682 -0.1110111), wk = 0.0028571 k( 35) = ( 0.0000000 0.3016682 0.0482724), wk = 0.0028571 k( 36) = ( 0.0000000 0.3016682 0.2075560), wk = 0.0028571 k( 37) = ( 0.0000000 0.4022243 0.4891193), wk = 0.0028571 k( 38) = ( 0.0000000 0.4022243 0.6484028), wk = 0.0028571 k( 39) = ( 0.0000000 0.4022243 0.8076863), wk = 0.0028571 k( 40) = ( 0.0000000 0.4022243 0.9669699), wk = 0.0028571 k( 41) = ( 0.0000000 0.4022243 1.1262534), wk = 0.0028571 k( 42) = ( 0.0000000 0.4022243 -0.3072983), wk = 0.0028571 k( 43) = ( 0.0000000 0.4022243 -0.1480148), wk = 0.0028571 k( 44) = ( 0.0000000 0.4022243 0.0112688), wk = 0.0028571 k( 45) = ( 0.0000000 0.4022243 0.1705523), wk = 0.0028571 k( 46) = ( 0.0000000 0.4022243 0.3298358), wk = 0.0028571 k( 47) = ( 0.0000000 -0.5027803 -0.6113991), wk = 0.0014286 k( 48) = ( 0.0000000 -0.5027803 -0.4521156), wk = 0.0028571 k( 49) = ( 0.0000000 -0.5027803 -0.2928321), wk = 0.0028571 k( 50) = ( 0.0000000 -0.5027803 -0.1335486), wk = 0.0028571 k( 51) = ( 0.0000000 -0.5027803 0.0257349), wk = 0.0028571 k( 52) = ( 0.0000000 -0.5027803 -1.4078167), wk = 0.0014286 k( 53) = ( 0.1428571 0.0150863 0.0528624), wk = 0.0028571 k( 54) = ( 0.1428571 0.0150863 0.2121459), wk = 0.0028571 k( 55) = ( 0.1428571 0.0150863 0.3714294), wk = 0.0028571 k( 56) = ( 0.1428571 0.0150863 0.5307130), wk = 0.0028571 k( 57) = ( 0.1428571 0.0150863 0.6899965), wk = 0.0028571 k( 58) = ( 0.1428571 0.0150863 -0.7435552), wk = 0.0028571 k( 59) = ( 0.1428571 0.0150863 -0.5842717), wk = 0.0028571 k( 60) = ( 0.1428571 0.0150863 -0.4249881), wk = 0.0028571 k( 61) = ( 0.1428571 0.0150863 -0.2657046), wk = 0.0028571 k( 62) = ( 0.1428571 0.0150863 -0.1064211), wk = 0.0028571 k( 63) = ( 0.1428571 0.1156424 0.1751422), wk = 0.0028571 k( 64) = ( 0.1428571 0.1156424 0.3344258), wk = 0.0028571 k( 65) = ( 0.1428571 0.1156424 0.4937093), wk = 0.0028571 k( 66) = ( 0.1428571 0.1156424 0.6529928), wk = 0.0028571 k( 67) = ( 0.1428571 0.1156424 0.8122763), wk = 0.0028571 k( 68) = ( 0.1428571 0.1156424 -0.6212753), wk = 0.0028571 k( 69) = ( 0.1428571 0.1156424 -0.4619918), wk = 0.0028571 k( 70) = ( 0.1428571 0.1156424 -0.3027083), wk = 0.0028571 k( 71) = ( 0.1428571 0.1156424 -0.1434248), wk = 0.0028571 k( 72) = ( 0.1428571 0.1156424 0.0158587), wk = 0.0028571 k( 73) = ( 0.1428571 0.2161984 0.2974221), wk = 0.0028571 k( 74) = ( 0.1428571 0.2161984 0.4567056), wk = 0.0028571 k( 75) = ( 0.1428571 0.2161984 0.6159891), wk = 0.0028571 k( 76) = ( 0.1428571 0.2161984 0.7752726), wk = 0.0028571 k( 77) = ( 0.1428571 0.2161984 0.9345561), wk = 0.0028571 k( 78) = ( 0.1428571 0.2161984 -0.4989955), wk = 0.0028571 k( 79) = ( 0.1428571 0.2161984 -0.3397120), wk = 0.0028571 k( 80) = ( 0.1428571 0.2161984 -0.1804285), wk = 0.0028571 k( 81) = ( 0.1428571 0.2161984 -0.0211450), wk = 0.0028571 k( 82) = ( 0.1428571 0.2161984 0.1381386), wk = 0.0028571 k( 83) = ( 0.1428571 0.3167545 0.4197019), wk = 0.0028571 k( 84) = ( 0.1428571 0.3167545 0.5789854), wk = 0.0028571 k( 85) = ( 0.1428571 0.3167545 0.7382689), wk = 0.0028571 k( 86) = ( 0.1428571 0.3167545 0.8975525), wk = 0.0028571 k( 87) = ( 0.1428571 0.3167545 1.0568360), wk = 0.0028571 k( 88) = ( 0.1428571 0.3167545 -0.3767157), wk = 0.0028571 k( 89) = ( 0.1428571 0.3167545 -0.2174322), wk = 0.0028571 k( 90) = ( 0.1428571 0.3167545 -0.0581487), wk = 0.0028571 k( 91) = ( 0.1428571 0.3167545 0.1011349), wk = 0.0028571 k( 92) = ( 0.1428571 0.3167545 0.2604184), wk = 0.0028571 k( 93) = ( 0.1428571 0.4173105 0.5419817), wk = 0.0028571 k( 94) = ( 0.1428571 0.4173105 0.7012652), wk = 0.0028571 k( 95) = ( 0.1428571 0.4173105 0.8605488), wk = 0.0028571 k( 96) = ( 0.1428571 0.4173105 1.0198323), wk = 0.0028571 k( 97) = ( 0.1428571 0.4173105 1.1791158), wk = 0.0028571 k( 98) = ( 0.1428571 0.4173105 -0.2544359), wk = 0.0028571 k( 99) = ( 0.1428571 0.4173105 -0.0951523), wk = 0.0028571 k( 100) = ( 0.1428571 0.4173105 0.0641312), wk = 0.0028571 k( 101) = ( 0.1428571 0.4173105 0.2234147), wk = 0.0028571 k( 102) = ( 0.1428571 0.4173105 0.3826982), wk = 0.0028571 k( 103) = ( 0.1428571 -0.4876940 -0.5585367), wk = 0.0028571 k( 104) = ( 0.1428571 -0.4876940 -0.3992532), wk = 0.0028571 k( 105) = ( 0.1428571 -0.4876940 -0.2399697), wk = 0.0028571 k( 106) = ( 0.1428571 -0.4876940 -0.0806862), wk = 0.0028571 k( 107) = ( 0.1428571 -0.4876940 0.0785973), wk = 0.0028571 k( 108) = ( 0.1428571 -0.4876940 -1.3549543), wk = 0.0028571 k( 109) = ( 0.1428571 -0.4876940 -1.1956708), wk = 0.0028571 k( 110) = ( 0.1428571 -0.4876940 -1.0363873), wk = 0.0028571 k( 111) = ( 0.1428571 -0.4876940 -0.8771038), wk = 0.0028571 k( 112) = ( 0.1428571 -0.4876940 -0.7178202), wk = 0.0028571 k( 113) = ( 0.1428571 -0.3871380 -0.4362569), wk = 0.0028571 k( 114) = ( 0.1428571 -0.3871380 -0.2769734), wk = 0.0028571 k( 115) = ( 0.1428571 -0.3871380 -0.1176899), wk = 0.0028571 k( 116) = ( 0.1428571 -0.3871380 0.0415937), wk = 0.0028571 k( 117) = ( 0.1428571 -0.3871380 0.2008772), wk = 0.0028571 k( 118) = ( 0.1428571 -0.3871380 -1.2326745), wk = 0.0028571 k( 119) = ( 0.1428571 -0.3871380 -1.0733910), wk = 0.0028571 k( 120) = ( 0.1428571 -0.3871380 -0.9141075), wk = 0.0028571 k( 121) = ( 0.1428571 -0.3871380 -0.7548239), wk = 0.0028571 k( 122) = ( 0.1428571 -0.3871380 -0.5955404), wk = 0.0028571 k( 123) = ( 0.1428571 -0.2865819 -0.3139771), wk = 0.0028571 k( 124) = ( 0.1428571 -0.2865819 -0.1546936), wk = 0.0028571 k( 125) = ( 0.1428571 -0.2865819 0.0045900), wk = 0.0028571 k( 126) = ( 0.1428571 -0.2865819 0.1638735), wk = 0.0028571 k( 127) = ( 0.1428571 -0.2865819 0.3231570), wk = 0.0028571 k( 128) = ( 0.1428571 -0.2865819 -1.1103947), wk = 0.0028571 k( 129) = ( 0.1428571 -0.2865819 -0.9511111), wk = 0.0028571 k( 130) = ( 0.1428571 -0.2865819 -0.7918276), wk = 0.0028571 k( 131) = ( 0.1428571 -0.2865819 -0.6325441), wk = 0.0028571 k( 132) = ( 0.1428571 -0.2865819 -0.4732606), wk = 0.0028571 k( 133) = ( 0.1428571 -0.1860258 -0.1916972), wk = 0.0028571 k( 134) = ( 0.1428571 -0.1860258 -0.0324137), wk = 0.0028571 k( 135) = ( 0.1428571 -0.1860258 0.1268698), wk = 0.0028571 k( 136) = ( 0.1428571 -0.1860258 0.2861533), wk = 0.0028571 k( 137) = ( 0.1428571 -0.1860258 0.4454368), wk = 0.0028571 k( 138) = ( 0.1428571 -0.1860258 -0.9881148), wk = 0.0028571 k( 139) = ( 0.1428571 -0.1860258 -0.8288313), wk = 0.0028571 k( 140) = ( 0.1428571 -0.1860258 -0.6695478), wk = 0.0028571 k( 141) = ( 0.1428571 -0.1860258 -0.5102643), wk = 0.0028571 k( 142) = ( 0.1428571 -0.1860258 -0.3509808), wk = 0.0028571 k( 143) = ( 0.1428571 -0.0854698 -0.0694174), wk = 0.0028571 k( 144) = ( 0.1428571 -0.0854698 0.0898661), wk = 0.0028571 k( 145) = ( 0.1428571 -0.0854698 0.2491496), wk = 0.0028571 k( 146) = ( 0.1428571 -0.0854698 0.4084331), wk = 0.0028571 k( 147) = ( 0.1428571 -0.0854698 0.5677167), wk = 0.0028571 k( 148) = ( 0.1428571 -0.0854698 -0.8658350), wk = 0.0028571 k( 149) = ( 0.1428571 -0.0854698 -0.7065515), wk = 0.0028571 k( 150) = ( 0.1428571 -0.0854698 -0.5472680), wk = 0.0028571 k( 151) = ( 0.1428571 -0.0854698 -0.3879844), wk = 0.0028571 k( 152) = ( 0.1428571 -0.0854698 -0.2287009), wk = 0.0028571 k( 153) = ( 0.2857143 0.0301726 0.1057248), wk = 0.0028571 k( 154) = ( 0.2857143 0.0301726 0.2650083), wk = 0.0028571 k( 155) = ( 0.2857143 0.0301726 0.4242919), wk = 0.0028571 k( 156) = ( 0.2857143 0.0301726 0.5835754), wk = 0.0028571 k( 157) = ( 0.2857143 0.0301726 0.7428589), wk = 0.0028571 k( 158) = ( 0.2857143 0.0301726 -0.6906928), wk = 0.0028571 k( 159) = ( 0.2857143 0.0301726 -0.5314092), wk = 0.0028571 k( 160) = ( 0.2857143 0.0301726 -0.3721257), wk = 0.0028571 k( 161) = ( 0.2857143 0.0301726 -0.2128422), wk = 0.0028571 k( 162) = ( 0.2857143 0.0301726 -0.0535587), wk = 0.0028571 k( 163) = ( 0.2857143 0.1307286 0.2280047), wk = 0.0028571 k( 164) = ( 0.2857143 0.1307286 0.3872882), wk = 0.0028571 k( 165) = ( 0.2857143 0.1307286 0.5465717), wk = 0.0028571 k( 166) = ( 0.2857143 0.1307286 0.7058552), wk = 0.0028571 k( 167) = ( 0.2857143 0.1307286 0.8651387), wk = 0.0028571 k( 168) = ( 0.2857143 0.1307286 -0.5684129), wk = 0.0028571 k( 169) = ( 0.2857143 0.1307286 -0.4091294), wk = 0.0028571 k( 170) = ( 0.2857143 0.1307286 -0.2498459), wk = 0.0028571 k( 171) = ( 0.2857143 0.1307286 -0.0905624), wk = 0.0028571 k( 172) = ( 0.2857143 0.1307286 0.0687211), wk = 0.0028571 k( 173) = ( 0.2857143 0.2312847 0.3502845), wk = 0.0028571 k( 174) = ( 0.2857143 0.2312847 0.5095680), wk = 0.0028571 k( 175) = ( 0.2857143 0.2312847 0.6688515), wk = 0.0028571 k( 176) = ( 0.2857143 0.2312847 0.8281350), wk = 0.0028571 k( 177) = ( 0.2857143 0.2312847 0.9874186), wk = 0.0028571 k( 178) = ( 0.2857143 0.2312847 -0.4461331), wk = 0.0028571 k( 179) = ( 0.2857143 0.2312847 -0.2868496), wk = 0.0028571 k( 180) = ( 0.2857143 0.2312847 -0.1275661), wk = 0.0028571 k( 181) = ( 0.2857143 0.2312847 0.0317174), wk = 0.0028571 k( 182) = ( 0.2857143 0.2312847 0.1910010), wk = 0.0028571 k( 183) = ( 0.2857143 0.3318408 0.4725643), wk = 0.0028571 k( 184) = ( 0.2857143 0.3318408 0.6318478), wk = 0.0028571 k( 185) = ( 0.2857143 0.3318408 0.7911313), wk = 0.0028571 k( 186) = ( 0.2857143 0.3318408 0.9504149), wk = 0.0028571 k( 187) = ( 0.2857143 0.3318408 1.1096984), wk = 0.0028571 k( 188) = ( 0.2857143 0.3318408 -0.3238533), wk = 0.0028571 k( 189) = ( 0.2857143 0.3318408 -0.1645698), wk = 0.0028571 k( 190) = ( 0.2857143 0.3318408 -0.0052862), wk = 0.0028571 k( 191) = ( 0.2857143 0.3318408 0.1539973), wk = 0.0028571 k( 192) = ( 0.2857143 0.3318408 0.3132808), wk = 0.0028571 k( 193) = ( 0.2857143 0.4323968 0.5948441), wk = 0.0028571 k( 194) = ( 0.2857143 0.4323968 0.7541277), wk = 0.0028571 k( 195) = ( 0.2857143 0.4323968 0.9134112), wk = 0.0028571 k( 196) = ( 0.2857143 0.4323968 1.0726947), wk = 0.0028571 k( 197) = ( 0.2857143 0.4323968 1.2319782), wk = 0.0028571 k( 198) = ( 0.2857143 0.4323968 -0.2015734), wk = 0.0028571 k( 199) = ( 0.2857143 0.4323968 -0.0422899), wk = 0.0028571 k( 200) = ( 0.2857143 0.4323968 0.1169936), wk = 0.0028571 k( 201) = ( 0.2857143 0.4323968 0.2762771), wk = 0.0028571 k( 202) = ( 0.2857143 0.4323968 0.4355606), wk = 0.0028571 k( 203) = ( 0.2857143 -0.4726077 -0.5056743), wk = 0.0028571 k( 204) = ( 0.2857143 -0.4726077 -0.3463908), wk = 0.0028571 k( 205) = ( 0.2857143 -0.4726077 -0.1871073), wk = 0.0028571 k( 206) = ( 0.2857143 -0.4726077 -0.0278238), wk = 0.0028571 k( 207) = ( 0.2857143 -0.4726077 0.1314598), wk = 0.0028571 k( 208) = ( 0.2857143 -0.4726077 -1.3020919), wk = 0.0028571 k( 209) = ( 0.2857143 -0.4726077 -1.1428084), wk = 0.0028571 k( 210) = ( 0.2857143 -0.4726077 -0.9835249), wk = 0.0028571 k( 211) = ( 0.2857143 -0.4726077 -0.8242413), wk = 0.0028571 k( 212) = ( 0.2857143 -0.4726077 -0.6649578), wk = 0.0028571 k( 213) = ( 0.2857143 -0.3720517 -0.3833945), wk = 0.0028571 k( 214) = ( 0.2857143 -0.3720517 -0.2241110), wk = 0.0028571 k( 215) = ( 0.2857143 -0.3720517 -0.0648274), wk = 0.0028571 k( 216) = ( 0.2857143 -0.3720517 0.0944561), wk = 0.0028571 k( 217) = ( 0.2857143 -0.3720517 0.2537396), wk = 0.0028571 k( 218) = ( 0.2857143 -0.3720517 -1.1798121), wk = 0.0028571 k( 219) = ( 0.2857143 -0.3720517 -1.0205286), wk = 0.0028571 k( 220) = ( 0.2857143 -0.3720517 -0.8612450), wk = 0.0028571 k( 221) = ( 0.2857143 -0.3720517 -0.7019615), wk = 0.0028571 k( 222) = ( 0.2857143 -0.3720517 -0.5426780), wk = 0.0028571 k( 223) = ( 0.2857143 -0.2714956 -0.2611147), wk = 0.0028571 k( 224) = ( 0.2857143 -0.2714956 -0.1018311), wk = 0.0028571 k( 225) = ( 0.2857143 -0.2714956 0.0574524), wk = 0.0028571 k( 226) = ( 0.2857143 -0.2714956 0.2167359), wk = 0.0028571 k( 227) = ( 0.2857143 -0.2714956 0.3760194), wk = 0.0028571 k( 228) = ( 0.2857143 -0.2714956 -1.0575322), wk = 0.0028571 k( 229) = ( 0.2857143 -0.2714956 -0.8982487), wk = 0.0028571 k( 230) = ( 0.2857143 -0.2714956 -0.7389652), wk = 0.0028571 k( 231) = ( 0.2857143 -0.2714956 -0.5796817), wk = 0.0028571 k( 232) = ( 0.2857143 -0.2714956 -0.4203982), wk = 0.0028571 k( 233) = ( 0.2857143 -0.1709396 -0.1388348), wk = 0.0028571 k( 234) = ( 0.2857143 -0.1709396 0.0204487), wk = 0.0028571 k( 235) = ( 0.2857143 -0.1709396 0.1797322), wk = 0.0028571 k( 236) = ( 0.2857143 -0.1709396 0.3390157), wk = 0.0028571 k( 237) = ( 0.2857143 -0.1709396 0.4982992), wk = 0.0028571 k( 238) = ( 0.2857143 -0.1709396 -0.9352524), wk = 0.0028571 k( 239) = ( 0.2857143 -0.1709396 -0.7759689), wk = 0.0028571 k( 240) = ( 0.2857143 -0.1709396 -0.6166854), wk = 0.0028571 k( 241) = ( 0.2857143 -0.1709396 -0.4574019), wk = 0.0028571 k( 242) = ( 0.2857143 -0.1709396 -0.2981183), wk = 0.0028571 k( 243) = ( 0.2857143 -0.0703835 -0.0165550), wk = 0.0028571 k( 244) = ( 0.2857143 -0.0703835 0.1427285), wk = 0.0028571 k( 245) = ( 0.2857143 -0.0703835 0.3020120), wk = 0.0028571 k( 246) = ( 0.2857143 -0.0703835 0.4612956), wk = 0.0028571 k( 247) = ( 0.2857143 -0.0703835 0.6205791), wk = 0.0028571 k( 248) = ( 0.2857143 -0.0703835 -0.8129726), wk = 0.0028571 k( 249) = ( 0.2857143 -0.0703835 -0.6536891), wk = 0.0028571 k( 250) = ( 0.2857143 -0.0703835 -0.4944056), wk = 0.0028571 k( 251) = ( 0.2857143 -0.0703835 -0.3351220), wk = 0.0028571 k( 252) = ( 0.2857143 -0.0703835 -0.1758385), wk = 0.0028571 k( 253) = ( 0.4285714 0.0452589 0.1585872), wk = 0.0028571 k( 254) = ( 0.4285714 0.0452589 0.3178708), wk = 0.0028571 k( 255) = ( 0.4285714 0.0452589 0.4771543), wk = 0.0028571 k( 256) = ( 0.4285714 0.0452589 0.6364378), wk = 0.0028571 k( 257) = ( 0.4285714 0.0452589 0.7957213), wk = 0.0028571 k( 258) = ( 0.4285714 0.0452589 -0.6378303), wk = 0.0028571 k( 259) = ( 0.4285714 0.0452589 -0.4785468), wk = 0.0028571 k( 260) = ( 0.4285714 0.0452589 -0.3192633), wk = 0.0028571 k( 261) = ( 0.4285714 0.0452589 -0.1599798), wk = 0.0028571 k( 262) = ( 0.4285714 0.0452589 -0.0006963), wk = 0.0028571 k( 263) = ( 0.4285714 0.1458149 0.2808671), wk = 0.0028571 k( 264) = ( 0.4285714 0.1458149 0.4401506), wk = 0.0028571 k( 265) = ( 0.4285714 0.1458149 0.5994341), wk = 0.0028571 k( 266) = ( 0.4285714 0.1458149 0.7587176), wk = 0.0028571 k( 267) = ( 0.4285714 0.1458149 0.9180011), wk = 0.0028571 k( 268) = ( 0.4285714 0.1458149 -0.5155505), wk = 0.0028571 k( 269) = ( 0.4285714 0.1458149 -0.3562670), wk = 0.0028571 k( 270) = ( 0.4285714 0.1458149 -0.1969835), wk = 0.0028571 k( 271) = ( 0.4285714 0.1458149 -0.0377000), wk = 0.0028571 k( 272) = ( 0.4285714 0.1458149 0.1215836), wk = 0.0028571 k( 273) = ( 0.4285714 0.2463710 0.4031469), wk = 0.0028571 k( 274) = ( 0.4285714 0.2463710 0.5624304), wk = 0.0028571 k( 275) = ( 0.4285714 0.2463710 0.7217139), wk = 0.0028571 k( 276) = ( 0.4285714 0.2463710 0.8809975), wk = 0.0028571 k( 277) = ( 0.4285714 0.2463710 1.0402810), wk = 0.0028571 k( 278) = ( 0.4285714 0.2463710 -0.3932707), wk = 0.0028571 k( 279) = ( 0.4285714 0.2463710 -0.2339872), wk = 0.0028571 k( 280) = ( 0.4285714 0.2463710 -0.0747037), wk = 0.0028571 k( 281) = ( 0.4285714 0.2463710 0.0845799), wk = 0.0028571 k( 282) = ( 0.4285714 0.2463710 0.2438634), wk = 0.0028571 k( 283) = ( 0.4285714 0.3469271 0.5254267), wk = 0.0028571 k( 284) = ( 0.4285714 0.3469271 0.6847102), wk = 0.0028571 k( 285) = ( 0.4285714 0.3469271 0.8439938), wk = 0.0028571 k( 286) = ( 0.4285714 0.3469271 1.0032773), wk = 0.0028571 k( 287) = ( 0.4285714 0.3469271 1.1625608), wk = 0.0028571 k( 288) = ( 0.4285714 0.3469271 -0.2709909), wk = 0.0028571 k( 289) = ( 0.4285714 0.3469271 -0.1117073), wk = 0.0028571 k( 290) = ( 0.4285714 0.3469271 0.0475762), wk = 0.0028571 k( 291) = ( 0.4285714 0.3469271 0.2068597), wk = 0.0028571 k( 292) = ( 0.4285714 0.3469271 0.3661432), wk = 0.0028571 k( 293) = ( 0.4285714 0.4474831 0.6477066), wk = 0.0028571 k( 294) = ( 0.4285714 0.4474831 0.8069901), wk = 0.0028571 k( 295) = ( 0.4285714 0.4474831 0.9662736), wk = 0.0028571 k( 296) = ( 0.4285714 0.4474831 1.1255571), wk = 0.0028571 k( 297) = ( 0.4285714 0.4474831 1.2848406), wk = 0.0028571 k( 298) = ( 0.4285714 0.4474831 -0.1487110), wk = 0.0028571 k( 299) = ( 0.4285714 0.4474831 0.0105725), wk = 0.0028571 k( 300) = ( 0.4285714 0.4474831 0.1698560), wk = 0.0028571 k( 301) = ( 0.4285714 0.4474831 0.3291395), wk = 0.0028571 k( 302) = ( 0.4285714 0.4474831 0.4884230), wk = 0.0028571 k( 303) = ( 0.4285714 -0.4575215 -0.4528119), wk = 0.0028571 k( 304) = ( 0.4285714 -0.4575215 -0.2935284), wk = 0.0028571 k( 305) = ( 0.4285714 -0.4575215 -0.1342449), wk = 0.0028571 k( 306) = ( 0.4285714 -0.4575215 0.0250387), wk = 0.0028571 k( 307) = ( 0.4285714 -0.4575215 0.1843222), wk = 0.0028571 k( 308) = ( 0.4285714 -0.4575215 -1.2492295), wk = 0.0028571 k( 309) = ( 0.4285714 -0.4575215 -1.0899460), wk = 0.0028571 k( 310) = ( 0.4285714 -0.4575215 -0.9306625), wk = 0.0028571 k( 311) = ( 0.4285714 -0.4575215 -0.7713789), wk = 0.0028571 k( 312) = ( 0.4285714 -0.4575215 -0.6120954), wk = 0.0028571 k( 313) = ( 0.4285714 -0.3569654 -0.3305321), wk = 0.0028571 k( 314) = ( 0.4285714 -0.3569654 -0.1712486), wk = 0.0028571 k( 315) = ( 0.4285714 -0.3569654 -0.0119650), wk = 0.0028571 k( 316) = ( 0.4285714 -0.3569654 0.1473185), wk = 0.0028571 k( 317) = ( 0.4285714 -0.3569654 0.3066020), wk = 0.0028571 k( 318) = ( 0.4285714 -0.3569654 -1.1269497), wk = 0.0028571 k( 319) = ( 0.4285714 -0.3569654 -0.9676661), wk = 0.0028571 k( 320) = ( 0.4285714 -0.3569654 -0.8083826), wk = 0.0028571 k( 321) = ( 0.4285714 -0.3569654 -0.6490991), wk = 0.0028571 k( 322) = ( 0.4285714 -0.3569654 -0.4898156), wk = 0.0028571 k( 323) = ( 0.4285714 -0.2564093 -0.2082522), wk = 0.0028571 k( 324) = ( 0.4285714 -0.2564093 -0.0489687), wk = 0.0028571 k( 325) = ( 0.4285714 -0.2564093 0.1103148), wk = 0.0028571 k( 326) = ( 0.4285714 -0.2564093 0.2695983), wk = 0.0028571 k( 327) = ( 0.4285714 -0.2564093 0.4288818), wk = 0.0028571 k( 328) = ( 0.4285714 -0.2564093 -1.0046698), wk = 0.0028571 k( 329) = ( 0.4285714 -0.2564093 -0.8453863), wk = 0.0028571 k( 330) = ( 0.4285714 -0.2564093 -0.6861028), wk = 0.0028571 k( 331) = ( 0.4285714 -0.2564093 -0.5268193), wk = 0.0028571 k( 332) = ( 0.4285714 -0.2564093 -0.3675358), wk = 0.0028571 k( 333) = ( 0.4285714 -0.1558533 -0.0859724), wk = 0.0028571 k( 334) = ( 0.4285714 -0.1558533 0.0733111), wk = 0.0028571 k( 335) = ( 0.4285714 -0.1558533 0.2325946), wk = 0.0028571 k( 336) = ( 0.4285714 -0.1558533 0.3918781), wk = 0.0028571 k( 337) = ( 0.4285714 -0.1558533 0.5511617), wk = 0.0028571 k( 338) = ( 0.4285714 -0.1558533 -0.8823900), wk = 0.0028571 k( 339) = ( 0.4285714 -0.1558533 -0.7231065), wk = 0.0028571 k( 340) = ( 0.4285714 -0.1558533 -0.5638230), wk = 0.0028571 k( 341) = ( 0.4285714 -0.1558533 -0.4045394), wk = 0.0028571 k( 342) = ( 0.4285714 -0.1558533 -0.2452559), wk = 0.0028571 k( 343) = ( 0.4285714 -0.0552972 0.0363074), wk = 0.0028571 k( 344) = ( 0.4285714 -0.0552972 0.1955909), wk = 0.0028571 k( 345) = ( 0.4285714 -0.0552972 0.3548744), wk = 0.0028571 k( 346) = ( 0.4285714 -0.0552972 0.5141580), wk = 0.0028571 k( 347) = ( 0.4285714 -0.0552972 0.6734415), wk = 0.0028571 k( 348) = ( 0.4285714 -0.0552972 -0.7601102), wk = 0.0028571 k( 349) = ( 0.4285714 -0.0552972 -0.6008267), wk = 0.0028571 k( 350) = ( 0.4285714 -0.0552972 -0.4415431), wk = 0.0028571 k( 351) = ( 0.4285714 -0.0552972 -0.2822596), wk = 0.0028571 k( 352) = ( 0.4285714 -0.0552972 -0.1229761), wk = 0.0028571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014286 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0028571 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0028571 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0028571 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0028571 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0014286 k( 7) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0028571 k( 8) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0028571 k( 9) = ( 0.0000000 0.1000000 0.2000000), wk = 0.0028571 k( 10) = ( 0.0000000 0.1000000 0.3000000), wk = 0.0028571 k( 11) = ( 0.0000000 0.1000000 0.4000000), wk = 0.0028571 k( 12) = ( 0.0000000 0.1000000 -0.5000000), wk = 0.0028571 k( 13) = ( 0.0000000 0.1000000 -0.4000000), wk = 0.0028571 k( 14) = ( 0.0000000 0.1000000 -0.3000000), wk = 0.0028571 k( 15) = ( 0.0000000 0.1000000 -0.2000000), wk = 0.0028571 k( 16) = ( 0.0000000 0.1000000 -0.1000000), wk = 0.0028571 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0028571 k( 18) = ( 0.0000000 0.2000000 0.1000000), wk = 0.0028571 k( 19) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0028571 k( 20) = ( 0.0000000 0.2000000 0.3000000), wk = 0.0028571 k( 21) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0028571 k( 22) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0028571 k( 23) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0028571 k( 24) = ( 0.0000000 0.2000000 -0.3000000), wk = 0.0028571 k( 25) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0028571 k( 26) = ( 0.0000000 0.2000000 -0.1000000), wk = 0.0028571 k( 27) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0028571 k( 28) = ( 0.0000000 0.3000000 0.1000000), wk = 0.0028571 k( 29) = ( 0.0000000 0.3000000 0.2000000), wk = 0.0028571 k( 30) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0028571 k( 31) = ( 0.0000000 0.3000000 0.4000000), wk = 0.0028571 k( 32) = ( 0.0000000 0.3000000 -0.5000000), wk = 0.0028571 k( 33) = ( 0.0000000 0.3000000 -0.4000000), wk = 0.0028571 k( 34) = ( 0.0000000 0.3000000 -0.3000000), wk = 0.0028571 k( 35) = ( 0.0000000 0.3000000 -0.2000000), wk = 0.0028571 k( 36) = ( 0.0000000 0.3000000 -0.1000000), wk = 0.0028571 k( 37) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0028571 k( 38) = ( 0.0000000 0.4000000 0.1000000), wk = 0.0028571 k( 39) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0028571 k( 40) = ( 0.0000000 0.4000000 0.3000000), wk = 0.0028571 k( 41) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0028571 k( 42) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0028571 k( 43) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0028571 k( 44) = ( 0.0000000 0.4000000 -0.3000000), wk = 0.0028571 k( 45) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0028571 k( 46) = ( 0.0000000 0.4000000 -0.1000000), wk = 0.0028571 k( 47) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0014286 k( 48) = ( 0.0000000 -0.5000000 0.1000000), wk = 0.0028571 k( 49) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0028571 k( 50) = ( 0.0000000 -0.5000000 0.3000000), wk = 0.0028571 k( 51) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0028571 k( 52) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0014286 k( 53) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0028571 k( 54) = ( 0.1428571 -0.0000000 0.1000000), wk = 0.0028571 k( 55) = ( 0.1428571 -0.0000000 0.2000000), wk = 0.0028571 k( 56) = ( 0.1428571 -0.0000000 0.3000000), wk = 0.0028571 k( 57) = ( 0.1428571 -0.0000000 0.4000000), wk = 0.0028571 k( 58) = ( 0.1428571 -0.0000000 -0.5000000), wk = 0.0028571 k( 59) = ( 0.1428571 -0.0000000 -0.4000000), wk = 0.0028571 k( 60) = ( 0.1428571 -0.0000000 -0.3000000), wk = 0.0028571 k( 61) = ( 0.1428571 -0.0000000 -0.2000000), wk = 0.0028571 k( 62) = ( 0.1428571 -0.0000000 -0.1000000), wk = 0.0028571 k( 63) = ( 0.1428571 0.1000000 -0.0000000), wk = 0.0028571 k( 64) = ( 0.1428571 0.1000000 0.1000000), wk = 0.0028571 k( 65) = ( 0.1428571 0.1000000 0.2000000), wk = 0.0028571 k( 66) = ( 0.1428571 0.1000000 0.3000000), wk = 0.0028571 k( 67) = ( 0.1428571 0.1000000 0.4000000), wk = 0.0028571 k( 68) = ( 0.1428571 0.1000000 -0.5000000), wk = 0.0028571 k( 69) = ( 0.1428571 0.1000000 -0.4000000), wk = 0.0028571 k( 70) = ( 0.1428571 0.1000000 -0.3000000), wk = 0.0028571 k( 71) = ( 0.1428571 0.1000000 -0.2000000), wk = 0.0028571 k( 72) = ( 0.1428571 0.1000000 -0.1000000), wk = 0.0028571 k( 73) = ( 0.1428571 0.2000000 -0.0000000), wk = 0.0028571 k( 74) = ( 0.1428571 0.2000000 0.1000000), wk = 0.0028571 k( 75) = ( 0.1428571 0.2000000 0.2000000), wk = 0.0028571 k( 76) = ( 0.1428571 0.2000000 0.3000000), wk = 0.0028571 k( 77) = ( 0.1428571 0.2000000 0.4000000), wk = 0.0028571 k( 78) = ( 0.1428571 0.2000000 -0.5000000), wk = 0.0028571 k( 79) = ( 0.1428571 0.2000000 -0.4000000), wk = 0.0028571 k( 80) = ( 0.1428571 0.2000000 -0.3000000), wk = 0.0028571 k( 81) = ( 0.1428571 0.2000000 -0.2000000), wk = 0.0028571 k( 82) = ( 0.1428571 0.2000000 -0.1000000), wk = 0.0028571 k( 83) = ( 0.1428571 0.3000000 0.0000000), wk = 0.0028571 k( 84) = ( 0.1428571 0.3000000 0.1000000), wk = 0.0028571 k( 85) = ( 0.1428571 0.3000000 0.2000000), wk = 0.0028571 k( 86) = ( 0.1428571 0.3000000 0.3000000), wk = 0.0028571 k( 87) = ( 0.1428571 0.3000000 0.4000000), wk = 0.0028571 k( 88) = ( 0.1428571 0.3000000 -0.5000000), wk = 0.0028571 k( 89) = ( 0.1428571 0.3000000 -0.4000000), wk = 0.0028571 k( 90) = ( 0.1428571 0.3000000 -0.3000000), wk = 0.0028571 k( 91) = ( 0.1428571 0.3000000 -0.2000000), wk = 0.0028571 k( 92) = ( 0.1428571 0.3000000 -0.1000000), wk = 0.0028571 k( 93) = ( 0.1428571 0.4000000 -0.0000000), wk = 0.0028571 k( 94) = ( 0.1428571 0.4000000 0.1000000), wk = 0.0028571 k( 95) = ( 0.1428571 0.4000000 0.2000000), wk = 0.0028571 k( 96) = ( 0.1428571 0.4000000 0.3000000), wk = 0.0028571 k( 97) = ( 0.1428571 0.4000000 0.4000000), wk = 0.0028571 k( 98) = ( 0.1428571 0.4000000 -0.5000000), wk = 0.0028571 k( 99) = ( 0.1428571 0.4000000 -0.4000000), wk = 0.0028571 k( 100) = ( 0.1428571 0.4000000 -0.3000000), wk = 0.0028571 k( 101) = ( 0.1428571 0.4000000 -0.2000000), wk = 0.0028571 k( 102) = ( 0.1428571 0.4000000 -0.1000000), wk = 0.0028571 k( 103) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0028571 k( 104) = ( 0.1428571 -0.5000000 0.1000000), wk = 0.0028571 k( 105) = ( 0.1428571 -0.5000000 0.2000000), wk = 0.0028571 k( 106) = ( 0.1428571 -0.5000000 0.3000000), wk = 0.0028571 k( 107) = ( 0.1428571 -0.5000000 0.4000000), wk = 0.0028571 k( 108) = ( 0.1428571 -0.5000000 -0.5000000), wk = 0.0028571 k( 109) = ( 0.1428571 -0.5000000 -0.4000000), wk = 0.0028571 k( 110) = ( 0.1428571 -0.5000000 -0.3000000), wk = 0.0028571 k( 111) = ( 0.1428571 -0.5000000 -0.2000000), wk = 0.0028571 k( 112) = ( 0.1428571 -0.5000000 -0.1000000), wk = 0.0028571 k( 113) = ( 0.1428571 -0.4000000 0.0000000), wk = 0.0028571 k( 114) = ( 0.1428571 -0.4000000 0.1000000), wk = 0.0028571 k( 115) = ( 0.1428571 -0.4000000 0.2000000), wk = 0.0028571 k( 116) = ( 0.1428571 -0.4000000 0.3000000), wk = 0.0028571 k( 117) = ( 0.1428571 -0.4000000 0.4000000), wk = 0.0028571 k( 118) = ( 0.1428571 -0.4000000 -0.5000000), wk = 0.0028571 k( 119) = ( 0.1428571 -0.4000000 -0.4000000), wk = 0.0028571 k( 120) = ( 0.1428571 -0.4000000 -0.3000000), wk = 0.0028571 k( 121) = ( 0.1428571 -0.4000000 -0.2000000), wk = 0.0028571 k( 122) = ( 0.1428571 -0.4000000 -0.1000000), wk = 0.0028571 k( 123) = ( 0.1428571 -0.3000000 0.0000000), wk = 0.0028571 k( 124) = ( 0.1428571 -0.3000000 0.1000000), wk = 0.0028571 k( 125) = ( 0.1428571 -0.3000000 0.2000000), wk = 0.0028571 k( 126) = ( 0.1428571 -0.3000000 0.3000000), wk = 0.0028571 k( 127) = ( 0.1428571 -0.3000000 0.4000000), wk = 0.0028571 k( 128) = ( 0.1428571 -0.3000000 -0.5000000), wk = 0.0028571 k( 129) = ( 0.1428571 -0.3000000 -0.4000000), wk = 0.0028571 k( 130) = ( 0.1428571 -0.3000000 -0.3000000), wk = 0.0028571 k( 131) = ( 0.1428571 -0.3000000 -0.2000000), wk = 0.0028571 k( 132) = ( 0.1428571 -0.3000000 -0.1000000), wk = 0.0028571 k( 133) = ( 0.1428571 -0.2000000 -0.0000000), wk = 0.0028571 k( 134) = ( 0.1428571 -0.2000000 0.1000000), wk = 0.0028571 k( 135) = ( 0.1428571 -0.2000000 0.2000000), wk = 0.0028571 k( 136) = ( 0.1428571 -0.2000000 0.3000000), wk = 0.0028571 k( 137) = ( 0.1428571 -0.2000000 0.4000000), wk = 0.0028571 k( 138) = ( 0.1428571 -0.2000000 -0.5000000), wk = 0.0028571 k( 139) = ( 0.1428571 -0.2000000 -0.4000000), wk = 0.0028571 k( 140) = ( 0.1428571 -0.2000000 -0.3000000), wk = 0.0028571 k( 141) = ( 0.1428571 -0.2000000 -0.2000000), wk = 0.0028571 k( 142) = ( 0.1428571 -0.2000000 -0.1000000), wk = 0.0028571 k( 143) = ( 0.1428571 -0.1000000 0.0000000), wk = 0.0028571 k( 144) = ( 0.1428571 -0.1000000 0.1000000), wk = 0.0028571 k( 145) = ( 0.1428571 -0.1000000 0.2000000), wk = 0.0028571 k( 146) = ( 0.1428571 -0.1000000 0.3000000), wk = 0.0028571 k( 147) = ( 0.1428571 -0.1000000 0.4000000), wk = 0.0028571 k( 148) = ( 0.1428571 -0.1000000 -0.5000000), wk = 0.0028571 k( 149) = ( 0.1428571 -0.1000000 -0.4000000), wk = 0.0028571 k( 150) = ( 0.1428571 -0.1000000 -0.3000000), wk = 0.0028571 k( 151) = ( 0.1428571 -0.1000000 -0.2000000), wk = 0.0028571 k( 152) = ( 0.1428571 -0.1000000 -0.1000000), wk = 0.0028571 k( 153) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0028571 k( 154) = ( 0.2857143 -0.0000000 0.1000000), wk = 0.0028571 k( 155) = ( 0.2857143 -0.0000000 0.2000000), wk = 0.0028571 k( 156) = ( 0.2857143 -0.0000000 0.3000000), wk = 0.0028571 k( 157) = ( 0.2857143 -0.0000000 0.4000000), wk = 0.0028571 k( 158) = ( 0.2857143 -0.0000000 -0.5000000), wk = 0.0028571 k( 159) = ( 0.2857143 -0.0000000 -0.4000000), wk = 0.0028571 k( 160) = ( 0.2857143 -0.0000000 -0.3000000), wk = 0.0028571 k( 161) = ( 0.2857143 -0.0000000 -0.2000000), wk = 0.0028571 k( 162) = ( 0.2857143 -0.0000000 -0.1000000), wk = 0.0028571 k( 163) = ( 0.2857143 0.1000000 0.0000000), wk = 0.0028571 k( 164) = ( 0.2857143 0.1000000 0.1000000), wk = 0.0028571 k( 165) = ( 0.2857143 0.1000000 0.2000000), wk = 0.0028571 k( 166) = ( 0.2857143 0.1000000 0.3000000), wk = 0.0028571 k( 167) = ( 0.2857143 0.1000000 0.4000000), wk = 0.0028571 k( 168) = ( 0.2857143 0.1000000 -0.5000000), wk = 0.0028571 k( 169) = ( 0.2857143 0.1000000 -0.4000000), wk = 0.0028571 k( 170) = ( 0.2857143 0.1000000 -0.3000000), wk = 0.0028571 k( 171) = ( 0.2857143 0.1000000 -0.2000000), wk = 0.0028571 k( 172) = ( 0.2857143 0.1000000 -0.1000000), wk = 0.0028571 k( 173) = ( 0.2857143 0.2000000 -0.0000000), wk = 0.0028571 k( 174) = ( 0.2857143 0.2000000 0.1000000), wk = 0.0028571 k( 175) = ( 0.2857143 0.2000000 0.2000000), wk = 0.0028571 k( 176) = ( 0.2857143 0.2000000 0.3000000), wk = 0.0028571 k( 177) = ( 0.2857143 0.2000000 0.4000000), wk = 0.0028571 k( 178) = ( 0.2857143 0.2000000 -0.5000000), wk = 0.0028571 k( 179) = ( 0.2857143 0.2000000 -0.4000000), wk = 0.0028571 k( 180) = ( 0.2857143 0.2000000 -0.3000000), wk = 0.0028571 k( 181) = ( 0.2857143 0.2000000 -0.2000000), wk = 0.0028571 k( 182) = ( 0.2857143 0.2000000 -0.1000000), wk = 0.0028571 k( 183) = ( 0.2857143 0.3000000 -0.0000000), wk = 0.0028571 k( 184) = ( 0.2857143 0.3000000 0.1000000), wk = 0.0028571 k( 185) = ( 0.2857143 0.3000000 0.2000000), wk = 0.0028571 k( 186) = ( 0.2857143 0.3000000 0.3000000), wk = 0.0028571 k( 187) = ( 0.2857143 0.3000000 0.4000000), wk = 0.0028571 k( 188) = ( 0.2857143 0.3000000 -0.5000000), wk = 0.0028571 k( 189) = ( 0.2857143 0.3000000 -0.4000000), wk = 0.0028571 k( 190) = ( 0.2857143 0.3000000 -0.3000000), wk = 0.0028571 k( 191) = ( 0.2857143 0.3000000 -0.2000000), wk = 0.0028571 k( 192) = ( 0.2857143 0.3000000 -0.1000000), wk = 0.0028571 k( 193) = ( 0.2857143 0.4000000 -0.0000000), wk = 0.0028571 k( 194) = ( 0.2857143 0.4000000 0.1000000), wk = 0.0028571 k( 195) = ( 0.2857143 0.4000000 0.2000000), wk = 0.0028571 k( 196) = ( 0.2857143 0.4000000 0.3000000), wk = 0.0028571 k( 197) = ( 0.2857143 0.4000000 0.4000000), wk = 0.0028571 k( 198) = ( 0.2857143 0.4000000 -0.5000000), wk = 0.0028571 k( 199) = ( 0.2857143 0.4000000 -0.4000000), wk = 0.0028571 k( 200) = ( 0.2857143 0.4000000 -0.3000000), wk = 0.0028571 k( 201) = ( 0.2857143 0.4000000 -0.2000000), wk = 0.0028571 k( 202) = ( 0.2857143 0.4000000 -0.1000000), wk = 0.0028571 k( 203) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0028571 k( 204) = ( 0.2857143 -0.5000000 0.1000000), wk = 0.0028571 k( 205) = ( 0.2857143 -0.5000000 0.2000000), wk = 0.0028571 k( 206) = ( 0.2857143 -0.5000000 0.3000000), wk = 0.0028571 k( 207) = ( 0.2857143 -0.5000000 0.4000000), wk = 0.0028571 k( 208) = ( 0.2857143 -0.5000000 -0.5000000), wk = 0.0028571 k( 209) = ( 0.2857143 -0.5000000 -0.4000000), wk = 0.0028571 k( 210) = ( 0.2857143 -0.5000000 -0.3000000), wk = 0.0028571 k( 211) = ( 0.2857143 -0.5000000 -0.2000000), wk = 0.0028571 k( 212) = ( 0.2857143 -0.5000000 -0.1000000), wk = 0.0028571 k( 213) = ( 0.2857143 -0.4000000 0.0000000), wk = 0.0028571 k( 214) = ( 0.2857143 -0.4000000 0.1000000), wk = 0.0028571 k( 215) = ( 0.2857143 -0.4000000 0.2000000), wk = 0.0028571 k( 216) = ( 0.2857143 -0.4000000 0.3000000), wk = 0.0028571 k( 217) = ( 0.2857143 -0.4000000 0.4000000), wk = 0.0028571 k( 218) = ( 0.2857143 -0.4000000 -0.5000000), wk = 0.0028571 k( 219) = ( 0.2857143 -0.4000000 -0.4000000), wk = 0.0028571 k( 220) = ( 0.2857143 -0.4000000 -0.3000000), wk = 0.0028571 k( 221) = ( 0.2857143 -0.4000000 -0.2000000), wk = 0.0028571 k( 222) = ( 0.2857143 -0.4000000 -0.1000000), wk = 0.0028571 k( 223) = ( 0.2857143 -0.3000000 0.0000000), wk = 0.0028571 k( 224) = ( 0.2857143 -0.3000000 0.1000000), wk = 0.0028571 k( 225) = ( 0.2857143 -0.3000000 0.2000000), wk = 0.0028571 k( 226) = ( 0.2857143 -0.3000000 0.3000000), wk = 0.0028571 k( 227) = ( 0.2857143 -0.3000000 0.4000000), wk = 0.0028571 k( 228) = ( 0.2857143 -0.3000000 -0.5000000), wk = 0.0028571 k( 229) = ( 0.2857143 -0.3000000 -0.4000000), wk = 0.0028571 k( 230) = ( 0.2857143 -0.3000000 -0.3000000), wk = 0.0028571 k( 231) = ( 0.2857143 -0.3000000 -0.2000000), wk = 0.0028571 k( 232) = ( 0.2857143 -0.3000000 -0.1000000), wk = 0.0028571 k( 233) = ( 0.2857143 -0.2000000 0.0000000), wk = 0.0028571 k( 234) = ( 0.2857143 -0.2000000 0.1000000), wk = 0.0028571 k( 235) = ( 0.2857143 -0.2000000 0.2000000), wk = 0.0028571 k( 236) = ( 0.2857143 -0.2000000 0.3000000), wk = 0.0028571 k( 237) = ( 0.2857143 -0.2000000 0.4000000), wk = 0.0028571 k( 238) = ( 0.2857143 -0.2000000 -0.5000000), wk = 0.0028571 k( 239) = ( 0.2857143 -0.2000000 -0.4000000), wk = 0.0028571 k( 240) = ( 0.2857143 -0.2000000 -0.3000000), wk = 0.0028571 k( 241) = ( 0.2857143 -0.2000000 -0.2000000), wk = 0.0028571 k( 242) = ( 0.2857143 -0.2000000 -0.1000000), wk = 0.0028571 k( 243) = ( 0.2857143 -0.1000000 0.0000000), wk = 0.0028571 k( 244) = ( 0.2857143 -0.1000000 0.1000000), wk = 0.0028571 k( 245) = ( 0.2857143 -0.1000000 0.2000000), wk = 0.0028571 k( 246) = ( 0.2857143 -0.1000000 0.3000000), wk = 0.0028571 k( 247) = ( 0.2857143 -0.1000000 0.4000000), wk = 0.0028571 k( 248) = ( 0.2857143 -0.1000000 -0.5000000), wk = 0.0028571 k( 249) = ( 0.2857143 -0.1000000 -0.4000000), wk = 0.0028571 k( 250) = ( 0.2857143 -0.1000000 -0.3000000), wk = 0.0028571 k( 251) = ( 0.2857143 -0.1000000 -0.2000000), wk = 0.0028571 k( 252) = ( 0.2857143 -0.1000000 -0.1000000), wk = 0.0028571 k( 253) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0028571 k( 254) = ( 0.4285714 -0.0000000 0.1000000), wk = 0.0028571 k( 255) = ( 0.4285714 -0.0000000 0.2000000), wk = 0.0028571 k( 256) = ( 0.4285714 -0.0000000 0.3000000), wk = 0.0028571 k( 257) = ( 0.4285714 -0.0000000 0.4000000), wk = 0.0028571 k( 258) = ( 0.4285714 -0.0000000 -0.5000000), wk = 0.0028571 k( 259) = ( 0.4285714 -0.0000000 -0.4000000), wk = 0.0028571 k( 260) = ( 0.4285714 -0.0000000 -0.3000000), wk = 0.0028571 k( 261) = ( 0.4285714 -0.0000000 -0.2000000), wk = 0.0028571 k( 262) = ( 0.4285714 -0.0000000 -0.1000000), wk = 0.0028571 k( 263) = ( 0.4285714 0.1000000 -0.0000000), wk = 0.0028571 k( 264) = ( 0.4285714 0.1000000 0.1000000), wk = 0.0028571 k( 265) = ( 0.4285714 0.1000000 0.2000000), wk = 0.0028571 k( 266) = ( 0.4285714 0.1000000 0.3000000), wk = 0.0028571 k( 267) = ( 0.4285714 0.1000000 0.4000000), wk = 0.0028571 k( 268) = ( 0.4285714 0.1000000 -0.5000000), wk = 0.0028571 k( 269) = ( 0.4285714 0.1000000 -0.4000000), wk = 0.0028571 k( 270) = ( 0.4285714 0.1000000 -0.3000000), wk = 0.0028571 k( 271) = ( 0.4285714 0.1000000 -0.2000000), wk = 0.0028571 k( 272) = ( 0.4285714 0.1000000 -0.1000000), wk = 0.0028571 k( 273) = ( 0.4285714 0.2000000 -0.0000000), wk = 0.0028571 k( 274) = ( 0.4285714 0.2000000 0.1000000), wk = 0.0028571 k( 275) = ( 0.4285714 0.2000000 0.2000000), wk = 0.0028571 k( 276) = ( 0.4285714 0.2000000 0.3000000), wk = 0.0028571 k( 277) = ( 0.4285714 0.2000000 0.4000000), wk = 0.0028571 k( 278) = ( 0.4285714 0.2000000 -0.5000000), wk = 0.0028571 k( 279) = ( 0.4285714 0.2000000 -0.4000000), wk = 0.0028571 k( 280) = ( 0.4285714 0.2000000 -0.3000000), wk = 0.0028571 k( 281) = ( 0.4285714 0.2000000 -0.2000000), wk = 0.0028571 k( 282) = ( 0.4285714 0.2000000 -0.1000000), wk = 0.0028571 k( 283) = ( 0.4285714 0.3000000 0.0000000), wk = 0.0028571 k( 284) = ( 0.4285714 0.3000000 0.1000000), wk = 0.0028571 k( 285) = ( 0.4285714 0.3000000 0.2000000), wk = 0.0028571 k( 286) = ( 0.4285714 0.3000000 0.3000000), wk = 0.0028571 k( 287) = ( 0.4285714 0.3000000 0.4000000), wk = 0.0028571 k( 288) = ( 0.4285714 0.3000000 -0.5000000), wk = 0.0028571 k( 289) = ( 0.4285714 0.3000000 -0.4000000), wk = 0.0028571 k( 290) = ( 0.4285714 0.3000000 -0.3000000), wk = 0.0028571 k( 291) = ( 0.4285714 0.3000000 -0.2000000), wk = 0.0028571 k( 292) = ( 0.4285714 0.3000000 -0.1000000), wk = 0.0028571 k( 293) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0028571 k( 294) = ( 0.4285714 0.4000000 0.1000000), wk = 0.0028571 k( 295) = ( 0.4285714 0.4000000 0.2000000), wk = 0.0028571 k( 296) = ( 0.4285714 0.4000000 0.3000000), wk = 0.0028571 k( 297) = ( 0.4285714 0.4000000 0.4000000), wk = 0.0028571 k( 298) = ( 0.4285714 0.4000000 -0.5000000), wk = 0.0028571 k( 299) = ( 0.4285714 0.4000000 -0.4000000), wk = 0.0028571 k( 300) = ( 0.4285714 0.4000000 -0.3000000), wk = 0.0028571 k( 301) = ( 0.4285714 0.4000000 -0.2000000), wk = 0.0028571 k( 302) = ( 0.4285714 0.4000000 -0.1000000), wk = 0.0028571 k( 303) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0028571 k( 304) = ( 0.4285714 -0.5000000 0.1000000), wk = 0.0028571 k( 305) = ( 0.4285714 -0.5000000 0.2000000), wk = 0.0028571 k( 306) = ( 0.4285714 -0.5000000 0.3000000), wk = 0.0028571 k( 307) = ( 0.4285714 -0.5000000 0.4000000), wk = 0.0028571 k( 308) = ( 0.4285714 -0.5000000 -0.5000000), wk = 0.0028571 k( 309) = ( 0.4285714 -0.5000000 -0.4000000), wk = 0.0028571 k( 310) = ( 0.4285714 -0.5000000 -0.3000000), wk = 0.0028571 k( 311) = ( 0.4285714 -0.5000000 -0.2000000), wk = 0.0028571 k( 312) = ( 0.4285714 -0.5000000 -0.1000000), wk = 0.0028571 k( 313) = ( 0.4285714 -0.4000000 0.0000000), wk = 0.0028571 k( 314) = ( 0.4285714 -0.4000000 0.1000000), wk = 0.0028571 k( 315) = ( 0.4285714 -0.4000000 0.2000000), wk = 0.0028571 k( 316) = ( 0.4285714 -0.4000000 0.3000000), wk = 0.0028571 k( 317) = ( 0.4285714 -0.4000000 0.4000000), wk = 0.0028571 k( 318) = ( 0.4285714 -0.4000000 -0.5000000), wk = 0.0028571 k( 319) = ( 0.4285714 -0.4000000 -0.4000000), wk = 0.0028571 k( 320) = ( 0.4285714 -0.4000000 -0.3000000), wk = 0.0028571 k( 321) = ( 0.4285714 -0.4000000 -0.2000000), wk = 0.0028571 k( 322) = ( 0.4285714 -0.4000000 -0.1000000), wk = 0.0028571 k( 323) = ( 0.4285714 -0.3000000 0.0000000), wk = 0.0028571 k( 324) = ( 0.4285714 -0.3000000 0.1000000), wk = 0.0028571 k( 325) = ( 0.4285714 -0.3000000 0.2000000), wk = 0.0028571 k( 326) = ( 0.4285714 -0.3000000 0.3000000), wk = 0.0028571 k( 327) = ( 0.4285714 -0.3000000 0.4000000), wk = 0.0028571 k( 328) = ( 0.4285714 -0.3000000 -0.5000000), wk = 0.0028571 k( 329) = ( 0.4285714 -0.3000000 -0.4000000), wk = 0.0028571 k( 330) = ( 0.4285714 -0.3000000 -0.3000000), wk = 0.0028571 k( 331) = ( 0.4285714 -0.3000000 -0.2000000), wk = 0.0028571 k( 332) = ( 0.4285714 -0.3000000 -0.1000000), wk = 0.0028571 k( 333) = ( 0.4285714 -0.2000000 -0.0000000), wk = 0.0028571 k( 334) = ( 0.4285714 -0.2000000 0.1000000), wk = 0.0028571 k( 335) = ( 0.4285714 -0.2000000 0.2000000), wk = 0.0028571 k( 336) = ( 0.4285714 -0.2000000 0.3000000), wk = 0.0028571 k( 337) = ( 0.4285714 -0.2000000 0.4000000), wk = 0.0028571 k( 338) = ( 0.4285714 -0.2000000 -0.5000000), wk = 0.0028571 k( 339) = ( 0.4285714 -0.2000000 -0.4000000), wk = 0.0028571 k( 340) = ( 0.4285714 -0.2000000 -0.3000000), wk = 0.0028571 k( 341) = ( 0.4285714 -0.2000000 -0.2000000), wk = 0.0028571 k( 342) = ( 0.4285714 -0.2000000 -0.1000000), wk = 0.0028571 k( 343) = ( 0.4285714 -0.1000000 -0.0000000), wk = 0.0028571 k( 344) = ( 0.4285714 -0.1000000 0.1000000), wk = 0.0028571 k( 345) = ( 0.4285714 -0.1000000 0.2000000), wk = 0.0028571 k( 346) = ( 0.4285714 -0.1000000 0.3000000), wk = 0.0028571 k( 347) = ( 0.4285714 -0.1000000 0.4000000), wk = 0.0028571 k( 348) = ( 0.4285714 -0.1000000 -0.5000000), wk = 0.0028571 k( 349) = ( 0.4285714 -0.1000000 -0.4000000), wk = 0.0028571 k( 350) = ( 0.4285714 -0.1000000 -0.3000000), wk = 0.0028571 k( 351) = ( 0.4285714 -0.1000000 -0.2000000), wk = 0.0028571 k( 352) = ( 0.4285714 -0.1000000 -0.1000000), wk = 0.0028571 Dense grid: 13161 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 8299 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 74, 26) NL pseudopotentials 0.03 Mb ( 37, 48) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.00 Mb ( 411) G-vector shells 0.00 Mb ( 376) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 74, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 17.99706, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 49.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.23E-05, avg # of iterations = 2.1 total cpu time spent up to now is 24.3 secs total energy = -191.42973781 Ry Harris-Foulkes estimate = -191.43470897 Ry estimated scf accuracy < 0.01683471 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.35E-05, avg # of iterations = 1.0 total cpu time spent up to now is 31.6 secs total energy = -191.43045539 Ry Harris-Foulkes estimate = -191.43107787 Ry estimated scf accuracy < 0.00421508 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-05, avg # of iterations = 1.0 total cpu time spent up to now is 38.9 secs total energy = -191.43051069 Ry Harris-Foulkes estimate = -191.43063049 Ry estimated scf accuracy < 0.00113375 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.30E-06, avg # of iterations = 1.1 total cpu time spent up to now is 46.3 secs total energy = -191.43055837 Ry Harris-Foulkes estimate = -191.43055879 Ry estimated scf accuracy < 0.00002028 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 2.9 total cpu time spent up to now is 56.0 secs total energy = -191.43056121 Ry Harris-Foulkes estimate = -191.43056333 Ry estimated scf accuracy < 0.00000425 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 1.8 total cpu time spent up to now is 64.1 secs total energy = -191.43056164 Ry Harris-Foulkes estimate = -191.43056177 Ry estimated scf accuracy < 0.00000028 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 2.0 total cpu time spent up to now is 73.6 secs total energy = -191.43056167 Ry Harris-Foulkes estimate = -191.43056169 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-10, avg # of iterations = 2.0 total cpu time spent up to now is 82.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1049 PWs) bands (ev): -3.4522 -3.4522 -3.2085 -3.2085 -3.1126 -3.1126 -2.7672 -2.7672 -2.7439 -2.7439 -2.6160 -2.6160 8.9836 8.9836 9.1001 9.1001 9.1903 9.1903 15.3479 15.3479 19.1233 19.1233 21.2777 21.2777 21.6922 21.6922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1593 ( 1046 PWs) bands (ev): -3.3779 -3.3721 -3.2050 -3.2039 -2.9523 -2.9381 -2.7629 -2.7624 -2.7077 -2.6979 -2.6304 -2.6296 8.0776 8.0782 9.0711 9.0716 10.6463 10.6481 15.8487 15.8490 17.1192 17.1333 20.3236 20.3765 21.5668 21.5768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3186 ( 1035 PWs) bands (ev): -3.2842 -3.2748 -3.2014 -3.2004 -2.8462 -2.8305 -2.7505 -2.7493 -2.7013 -2.7004 -2.0134 -2.0081 7.6293 7.6296 9.0807 9.0813 12.6592 12.6828 13.7155 13.7564 17.1362 17.1385 17.7418 17.7987 19.8228 19.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4779 ( 1018 PWs) bands (ev): -3.2607 -3.2536 -3.1974 -3.1973 -2.8201 -2.8116 -2.7511 -2.7498 -2.7075 -2.7070 -0.6715 -0.6688 7.6947 7.6982 9.2466 9.2474 10.3281 10.3315 14.0906 14.1098 15.7604 15.8031 17.5196 17.5219 18.3513 18.3748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6371 ( 1032 PWs) bands (ev): -3.2790 -3.2757 -3.2078 -3.2078 -2.8378 -2.8359 -2.7392 -2.7378 -2.6403 -2.6393 1.1333 1.1351 6.9137 6.9199 8.6386 8.6466 9.5530 9.5538 11.9676 11.9720 16.1289 16.1297 16.6386 16.6444 19.0506 19.0516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7964 ( 1038 PWs) bands (ev): -3.2898 -3.2898 -3.2146 -3.2146 -2.8504 -2.8504 -2.7306 -2.7306 -2.6035 -2.6035 2.5987 2.5987 5.0977 5.0977 9.3608 9.3608 9.7437 9.7437 10.5335 10.5335 15.5079 15.5079 16.5106 16.5106 20.2908 20.2908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1006 0.1223 ( 1045 PWs) bands (ev): -3.3705 -3.3654 -3.2026 -3.2017 -2.9502 -2.9341 -2.7667 -2.7654 -2.7133 -2.7104 -2.6378 -2.6316 8.1234 8.1235 9.1184 9.1189 10.5628 10.5643 15.8338 15.8342 17.1196 17.1315 20.2171 20.2671 21.1868 21.1952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1006 0.2816 ( 1038 PWs) bands (ev): -3.2767 -3.2687 -3.2014 -3.2000 -2.8393 -2.8238 -2.7554 -2.7526 -2.7011 -2.6978 -2.1470 -2.1405 8.0218 8.0233 9.9615 9.9663 11.4336 11.4364 13.8974 13.9128 16.6958 16.6980 18.2213 18.2658 19.7498 19.8031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1006 0.4408 ( 1027 PWs) bands (ev): -3.2450 -3.2343 -3.2014 -3.1987 -2.8141 -2.7987 -2.7535 -2.7512 -2.7197 -2.7174 -0.9198 -0.9164 8.0270 8.0303 10.2320 10.3067 10.7054 10.7871 13.3779 13.4022 14.9753 15.0180 17.3227 17.3491 18.5019 18.5328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1006 0.6001 ( 1026 PWs) bands (ev): -3.2666 -3.2580 -3.2099 -3.2074 -2.8364 -2.8281 -2.7408 -2.7379 -2.6497 -2.6492 0.7992 0.8016 7.3819 7.3894 8.8134 8.8449 10.1225 10.1604 12.1479 12.1688 15.7282 15.7473 16.4400 16.4538 17.7958 17.8175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1006 0.7594 ( 1030 PWs) bands (ev): -3.2863 -3.2797 -3.2166 -3.2140 -2.8534 -2.8465 -2.7320 -2.7293 -2.6063 -2.6055 2.5253 2.5269 5.2923 5.2937 8.7480 8.7781 9.5182 9.5547 11.4728 11.4860 15.5703 15.6011 16.2297 16.2595 19.8604 19.8714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1006-0.6741 ( 1035 PWs) bands (ev): -3.2831 -3.2776 -3.2100 -3.2071 -2.8435 -2.8366 -2.7380 -2.7357 -2.6358 -2.6338 1.5924 1.5937 6.4198 6.4287 7.5903 7.6060 9.6433 9.6570 12.3364 12.3456 15.8486 15.8640 16.8525 16.8674 19.7793 19.7937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8490 0.7411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1006-0.5149 ( 1029 PWs) bands (ev): -3.2687 -3.2628 -3.1983 -3.1952 -2.8231 -2.8164 -2.7496 -2.7463 -2.7013 -2.6994 -0.2395 -0.2373 6.4402 6.4437 9.2114 9.2443 9.8561 9.8917 14.2074 14.2156 16.4642 16.4692 17.4348 17.4503 18.4410 18.4569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1006-0.3556 ( 1032 PWs) bands (ev): -3.2802 -3.2709 -3.2033 -3.2011 -2.8415 -2.8289 -2.7482 -2.7463 -2.7049 -2.6997 -1.6857 -1.6812 6.1901 6.1916 9.0641 9.0681 13.2762 13.3060 13.9531 14.0066 17.0615 17.1263 18.1890 18.2019 18.9727 19.0028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1006-0.1963 ( 1038 PWs) bands (ev): -3.3466 -3.3368 -3.2091 -3.2060 -2.8808 -2.8576 -2.7616 -2.7603 -2.6740 -2.6558 -2.5602 -2.5435 6.4615 6.4622 9.1300 9.1320 11.9904 11.9928 16.7866 16.8176 17.0295 17.0382 18.8284 18.8896 20.7532 20.7853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1006-0.0370 ( 1040 PWs) bands (ev): -3.4112 -3.4038 -3.2079 -3.2054 -3.0593 -3.0448 -2.7683 -2.7672 -2.7446 -2.7365 -2.6164 -2.6140 7.2335 7.2341 9.2216 9.2229 10.6789 10.6799 15.9560 15.9565 19.0016 19.0538 20.0420 20.1201 20.9153 20.9387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011 0.2446 ( 1043 PWs) bands (ev): -3.2608 -3.2538 -3.2029 -3.2019 -2.8240 -2.8081 -2.7587 -2.7546 -2.7007 -2.6984 -2.0745 -2.0681 7.6510 7.6521 9.3192 9.3199 12.3502 12.3624 13.8013 13.8263 17.1218 17.1245 18.1582 18.2244 19.3958 19.4137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6704 0.4530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2011 0.4038 ( 1035 PWs) bands (ev): -3.2273 -3.2177 -3.2070 -3.2027 -2.8041 -2.7883 -2.7500 -2.7452 -2.7299 -2.7257 -0.9599 -0.9565 7.9633 7.9666 10.3737 10.4302 11.0722 11.1424 12.9149 12.9252 15.3130 15.3411 16.8915 16.9157 18.7433 18.7588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011 0.5631 ( 1033 PWs) bands (ev): -3.2493 -3.2390 -3.2133 -3.2094 -2.8337 -2.8225 -2.7390 -2.7340 -2.6578 -2.6568 0.6446 0.6473 7.4359 7.4418 8.9549 8.9897 10.4100 10.4537 13.2994 13.3647 14.2961 14.3515 16.1179 16.1345 17.6260 17.6468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011 0.7224 ( 1034 PWs) bands (ev): -3.2725 -3.2618 -3.2195 -3.2156 -2.8546 -2.8431 -2.7325 -2.7275 -2.6111 -2.6100 2.3898 2.3922 5.6251 5.6267 8.0382 8.0568 9.6173 9.6386 12.6911 12.7138 14.6027 14.6219 17.2678 17.2814 18.1494 18.1633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011 0.8817 ( 1030 PWs) bands (ev): -3.2763 -3.2652 -3.2133 -3.2082 -2.8475 -2.8349 -2.7373 -2.7336 -2.6366 -2.6340 2.0351 2.0364 6.0474 6.0655 6.6284 6.6490 10.0541 10.0656 12.7760 12.7917 14.6156 14.6227 18.1935 18.1999 20.0723 20.0871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011-0.5519 ( 1024 PWs) bands (ev): -3.2678 -3.2574 -3.2006 -3.1948 -2.8250 -2.8123 -2.7491 -2.7442 -2.7019 -2.6977 0.3101 0.3120 5.0976 5.1009 9.2963 9.3373 9.8746 9.9212 14.0341 14.0573 15.4032 15.4242 18.1409 18.1538 19.7540 19.7608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011-0.3926 ( 1028 PWs) bands (ev): -3.2705 -3.2609 -3.2064 -3.2028 -2.8321 -2.8230 -2.7499 -2.7468 -2.7084 -2.6986 -1.1853 -1.1816 4.6249 4.6266 9.5544 9.5612 12.8532 12.8688 14.6719 14.6765 16.1943 16.2157 17.7477 17.7636 19.7414 19.7521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2011-0.2333 ( 1039 PWs) bands (ev): -3.3158 -3.3063 -3.2134 -3.2090 -2.8285 -2.8142 -2.7625 -2.7588 -2.6608 -2.6443 -2.2188 -2.2086 4.7331 4.7338 9.5848 9.5878 13.0259 13.0285 16.2904 16.3556 17.2681 17.3474 18.4062 18.4318 20.0691 20.0825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2011-0.0740 ( 1046 PWs) bands (ev): -3.3530 -3.3437 -3.2077 -3.2050 -2.8618 -2.8287 -2.7679 -2.7600 -2.7075 -2.6791 -2.6152 -2.6030 5.3892 5.3896 9.6194 9.6215 11.8185 11.8193 17.4788 17.4866 18.0963 18.1550 18.8970 18.9735 19.6761 19.7022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011 0.0853 ( 1042 PWs) bands (ev): -3.3317 -3.3230 -3.2036 -3.2020 -2.8572 -2.8246 -2.7727 -2.7690 -2.6849 -2.6601 -2.6092 -2.5821 6.5188 6.5197 9.2292 9.2314 11.8508 11.8527 16.7878 16.8206 16.9907 17.0052 18.3960 18.4473 20.7673 20.8018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3017 0.3668 ( 1036 PWs) bands (ev): -3.2160 -3.2130 -3.2108 -3.2074 -2.7997 -2.7917 -2.7403 -2.7371 -2.7273 -2.7244 -0.7791 -0.7764 7.5491 7.5528 9.7920 9.7926 10.5032 10.5069 13.7890 13.7972 16.2392 16.2729 16.5818 16.5828 18.4203 18.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3017 0.5261 ( 1031 PWs) bands (ev): -3.2355 -3.2300 -3.2172 -3.2127 -2.8311 -2.8229 -2.7327 -2.7287 -2.6565 -2.6552 0.6916 0.6940 7.0293 7.0339 9.1801 9.2013 10.9015 10.9428 12.4668 12.5070 14.5589 14.5872 15.8167 15.8349 18.8438 18.8566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3017 0.6854 ( 1035 PWs) bands (ev): -3.2567 -3.2469 -3.2227 -3.2189 -2.8530 -2.8414 -2.7299 -2.7243 -2.6128 -2.6113 2.2980 2.3004 5.5139 5.5160 8.2603 8.2784 9.8226 9.8443 13.1469 13.1932 14.1304 14.1753 16.2880 16.3010 19.0349 19.0443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3017 0.8447 ( 1035 PWs) bands (ev): -3.2619 -3.2485 -3.2170 -3.2116 -2.8478 -2.8329 -2.7359 -2.7309 -2.6389 -2.6362 2.1735 2.1753 5.7918 5.8086 6.4288 6.4452 10.4642 10.4754 13.1271 13.1731 13.7162 13.7508 19.0053 19.0191 20.0067 20.0333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3017 1.0040 ( 1025 PWs) bands (ev): -3.2586 -3.2444 -3.2037 -3.1964 -2.8230 -2.8062 -2.7489 -2.7431 -2.7059 -2.7005 0.7619 0.7636 4.2143 4.2179 9.1084 9.1186 10.5124 10.5283 13.5344 13.5570 14.7129 14.7323 18.9144 18.9315 20.1631 20.1826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3017-0.4296 ( 1032 PWs) bands (ev): -3.2597 -3.2483 -3.2103 -3.2061 -2.8222 -2.8139 -2.7548 -2.7517 -2.7103 -2.6979 -0.6201 -0.6172 3.3796 3.3815 10.2381 10.2477 12.4630 12.4934 14.2440 14.2850 16.0628 16.0951 17.6206 17.6471 18.8484 18.8621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3017-0.2703 ( 1036 PWs) bands (ev): -3.2983 -3.2912 -3.2176 -3.2126 -2.8090 -2.8015 -2.7647 -2.7592 -2.6563 -2.6403 -1.6794 -1.6743 3.2502 3.2511 10.2543 10.2580 13.8810 13.8845 15.2323 15.2616 16.5362 16.5880 17.5088 17.5505 20.7877 20.7966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3017-0.1110 ( 1042 PWs) bands (ev): -3.3278 -3.3217 -3.2103 -3.2080 -2.7927 -2.7883 -2.7611 -2.7534 -2.6190 -2.6138 -2.2669 -2.2582 3.7369 3.7372 10.2432 10.2460 12.7300 12.7303 16.3195 16.3374 17.5257 17.5487 18.6921 18.7242 20.6723 20.6733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3017 0.0483 ( 1032 PWs) bands (ev): -3.3026 -3.2949 -3.2087 -3.2053 -2.8017 -2.7855 -2.7746 -2.7676 -2.6631 -2.6431 -2.2740 -2.2617 4.7840 4.7849 9.7425 9.7457 12.8309 12.8325 16.1986 16.2775 16.7734 16.8652 18.6779 18.7087 20.1378 20.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3017 0.2076 ( 1040 PWs) bands (ev): -3.2462 -3.2379 -3.2080 -3.2055 -2.8126 -2.7992 -2.7579 -2.7542 -2.7060 -2.6993 -1.7781 -1.7728 6.2686 6.2705 9.3000 9.3046 13.1097 13.1258 13.8915 13.9256 16.8111 16.8530 18.2047 18.2223 18.8686 18.8972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4022 0.4891 ( 1037 PWs) bands (ev): -3.2310 -3.2304 -3.2187 -3.2164 -2.8303 -2.8287 -2.7279 -2.7268 -2.6472 -2.6465 0.9426 0.9442 6.5110 6.5150 9.1403 9.1454 10.5885 10.5905 12.1744 12.1801 14.5499 14.5501 17.1360 17.1387 17.9044 17.9056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4022 0.6484 ( 1035 PWs) bands (ev): -3.2462 -3.2417 -3.2248 -3.2213 -2.8492 -2.8421 -2.7251 -2.7215 -2.6098 -2.6084 2.2725 2.2741 5.1317 5.1334 9.1700 9.1935 10.1623 10.1948 12.1726 12.1987 14.0086 14.0316 16.1186 16.1317 19.3076 19.3186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4022 0.8077 ( 1033 PWs) bands (ev): -3.2469 -3.2366 -3.2195 -3.2157 -2.8441 -2.8312 -2.7327 -2.7278 -2.6400 -2.6370 1.8613 1.8627 5.8181 5.8268 7.0258 7.0366 10.6971 10.7129 12.4654 12.4868 14.5428 14.5506 17.3758 17.3846 20.1560 20.1769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4022 0.9670 ( 1028 PWs) bands (ev): -3.2454 -3.2310 -3.2069 -3.1994 -2.8186 -2.8015 -2.7467 -2.7411 -2.7098 -2.7040 0.6927 0.6945 4.2708 4.2744 9.0551 9.0604 10.9197 10.9282 13.0777 13.0885 14.8398 14.8505 18.7857 18.8003 19.7175 19.7293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4022 1.1263 ( 1033 PWs) bands (ev): -3.2484 -3.2356 -3.2143 -3.2110 -2.8133 -2.8048 -2.7601 -2.7566 -2.7115 -2.6979 -0.3439 -0.3415 2.8714 2.8735 10.7482 10.7556 12.3051 12.3410 13.5972 13.6405 16.1137 16.1393 17.8833 17.9172 18.2674 18.2947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9825 0.7998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4022-0.3073 ( 1035 PWs) bands (ev): -3.2895 -3.2848 -3.2202 -3.2151 -2.8002 -2.7951 -2.7675 -2.7609 -2.6543 -2.6382 -1.1851 -1.1821 2.2798 2.2809 10.9601 10.9639 13.8376 13.8594 14.9606 14.9710 16.0437 16.1311 16.6853 16.7605 20.5562 20.5609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4022-0.1480 ( 1038 PWs) bands (ev): -3.3188 -3.3159 -3.2134 -3.2121 -2.7895 -2.7885 -2.7563 -2.7529 -2.6141 -2.6121 -1.6957 -1.6934 2.4516 2.4518 10.9814 10.9841 13.6235 13.6252 14.9277 14.9374 16.2255 16.2338 18.5333 18.5444 23.0730 23.0853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4022 0.0113 ( 1031 PWs) bands (ev): -3.2895 -3.2846 -3.2150 -3.2105 -2.7931 -2.7878 -2.7730 -2.7636 -2.6573 -2.6398 -1.7215 -1.7165 3.2915 3.2925 10.4480 10.4519 13.6796 13.6827 14.8413 14.8603 16.3902 16.4374 17.9786 18.0265 20.8627 20.8777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4022 0.1706 ( 1037 PWs) bands (ev): -3.2367 -3.2274 -3.2158 -3.2113 -2.8078 -2.7988 -2.7591 -2.7540 -2.7113 -2.6994 -1.2805 -1.2764 4.7127 4.7146 9.8016 9.8089 12.9580 12.9791 14.2575 14.2696 15.6760 15.6828 17.8887 17.9130 19.6459 19.6612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4022 0.3298 ( 1033 PWs) bands (ev): -3.2214 -3.2166 -3.2093 -3.2055 -2.8042 -2.7975 -2.7407 -2.7359 -2.7164 -2.7135 -0.3841 -0.3818 6.4606 6.4644 9.3878 9.4108 10.3331 10.3603 13.9222 13.9322 16.5592 16.5837 16.9829 17.0072 17.7304 17.7425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5028-0.6114 ( 1040 PWs) bands (ev): -3.2422 -3.2422 -3.2237 -3.2237 -2.8451 -2.8451 -2.7217 -2.7217 -2.6069 -2.6069 2.2748 2.2748 4.9596 4.9596 9.7099 9.7099 10.8341 10.8341 11.2094 11.2094 13.4843 13.4843 17.2703 17.2703 17.9682 17.9682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5028-0.4521 ( 1032 PWs) bands (ev): -3.2360 -3.2321 -3.2197 -3.2175 -2.8372 -2.8301 -2.7293 -2.7259 -2.6413 -2.6389 1.3671 1.3683 6.0806 6.0853 8.1354 8.1455 10.5630 10.5807 12.2322 12.2487 15.2172 15.2337 16.4051 16.4244 18.8429 18.8603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5028-0.2928 ( 1035 PWs) bands (ev): -3.2322 -3.2219 -3.2091 -3.2024 -2.8126 -2.7994 -2.7430 -2.7378 -2.7125 -2.7071 0.1691 0.1711 5.1913 5.1948 9.1631 9.1780 10.6516 10.6741 13.4127 13.4301 15.4899 15.5036 17.8824 17.8954 18.8953 18.9045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5028-0.1335 ( 1036 PWs) bands (ev): -3.2381 -3.2258 -3.2173 -3.2158 -2.8082 -2.7999 -2.7616 -2.7567 -2.7124 -2.6987 -0.6912 -0.6883 3.4472 3.4493 10.4408 10.4495 12.6657 12.7088 13.6767 13.7272 15.7780 15.8017 17.6288 17.6607 19.1596 19.1778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5028 0.0257 ( 1036 PWs) bands (ev): -3.2862 -3.2828 -3.2194 -3.2145 -2.7952 -2.7908 -2.7704 -2.7623 -2.6546 -2.6381 -1.2042 -1.2014 2.2990 2.3001 11.0862 11.0897 13.7188 13.7387 14.6497 14.6539 16.1100 16.1907 16.9109 16.9842 20.5826 20.5911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5028-1.4078 ( 1038 PWs) bands (ev): -3.3158 -3.3158 -3.2143 -3.2143 -2.7892 -2.7892 -2.7540 -2.7540 -2.6121 -2.6121 -1.3848 -1.3848 1.9024 1.9024 11.4126 11.4126 14.0492 14.0492 14.5844 14.5844 15.3262 15.3262 18.4794 18.4794 23.0676 23.0677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0151 0.0529 ( 1041 PWs) bands (ev): -3.3823 -3.3731 -3.2075 -3.2047 -2.9877 -2.9648 -2.7688 -2.7665 -2.7419 -2.7269 -2.6162 -2.6122 6.4297 6.4302 9.3610 9.3627 11.2148 11.2158 16.5556 16.5559 18.8218 18.9624 19.2497 19.4123 20.3713 20.3975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0151 0.2121 ( 1038 PWs) bands (ev): -3.3317 -3.3216 -3.2109 -3.2072 -2.8523 -2.8321 -2.7618 -2.7595 -2.6661 -2.6485 -2.4483 -2.4331 5.7040 5.7047 9.2924 9.2948 12.4656 12.4681 16.6441 16.6933 17.6505 17.6649 18.1934 18.2510 20.2471 20.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0151 0.3714 ( 1031 PWs) bands (ev): -3.2763 -3.2671 -3.2045 -3.2017 -2.8377 -2.8269 -2.7484 -2.7459 -2.7066 -2.6992 -1.4894 -1.4852 5.4994 5.5009 9.2385 9.2437 13.1042 13.1133 14.3445 14.3722 16.6794 16.7332 18.0559 18.0796 19.3886 19.4010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0151 0.5307 ( 1026 PWs) bands (ev): -3.2695 -3.2619 -3.1991 -3.1948 -2.8244 -2.8152 -2.7490 -2.7451 -2.7010 -2.6980 -0.0113 -0.0092 5.8369 5.8403 9.3163 9.3746 9.7240 9.7865 14.1580 14.1723 16.0839 16.0967 17.6547 17.6678 18.9665 18.9739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0151 0.6900 ( 1029 PWs) bands (ev): -3.2815 -3.2735 -3.2112 -3.2073 -2.8456 -2.8359 -2.7376 -2.7347 -2.6357 -2.6334 1.7977 1.7988 6.2450 6.2571 7.1194 7.1365 9.8074 9.8202 12.5137 12.5250 15.3408 15.3497 17.3491 17.3578 20.0082 20.0229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0151-0.7436 ( 1031 PWs) bands (ev): -3.2812 -3.2723 -3.2178 -3.2144 -2.8543 -2.8449 -2.7325 -2.7287 -2.6084 -2.6075 2.4669 2.4690 5.4510 5.4526 8.3716 8.3940 9.5469 9.5734 12.0044 12.0195 15.2258 15.2464 16.5409 16.5591 19.2019 19.2120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0151-0.5843 ( 1027 PWs) bands (ev): -3.2592 -3.2491 -3.2113 -3.2081 -2.8354 -2.8251 -2.7409 -2.7367 -2.6538 -2.6531 0.7092 0.7118 7.4772 7.4846 8.8474 8.8834 10.2465 10.2897 12.5997 12.6291 15.1514 15.1716 16.5270 16.5471 17.3537 17.3861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0151-0.4250 ( 1030 PWs) bands (ev): -3.2371 -3.2261 -3.2037 -3.2003 -2.8099 -2.7929 -2.7536 -2.7499 -2.7245 -2.7214 -0.9634 -0.9599 8.0202 8.0231 10.4574 10.5469 10.9774 11.0822 12.9661 12.9793 14.9944 15.0273 17.1904 17.2184 18.5175 18.5435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0151-0.2657 ( 1039 PWs) bands (ev): -3.2703 -3.2630 -3.2017 -3.2005 -2.8329 -2.8175 -2.7572 -2.7537 -2.7008 -2.6975 -2.1425 -2.1359 7.9731 7.9745 9.7907 9.7944 11.6365 11.6416 13.8808 13.8969 16.7720 16.7746 18.3739 18.4253 19.4454 19.4877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0151-0.1064 ( 1041 PWs) bands (ev): -3.3548 -3.3479 -3.2025 -3.2014 -2.9173 -2.8933 -2.7692 -2.7670 -2.7064 -2.6982 -2.6355 -2.6248 7.5148 7.5155 9.0796 9.0809 11.1459 11.1477 16.1740 16.1749 17.0403 17.0594 19.4339 19.4816 21.1287 21.1482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1156 0.1751 ( 1037 PWs) bands (ev): -3.3168 -3.3081 -3.2054 -3.2030 -2.8230 -2.7947 -2.7746 -2.7698 -2.6708 -2.6469 -2.5084 -2.4858 5.7587 5.7597 9.4179 9.4205 12.3011 12.3030 16.6603 16.7244 17.3272 17.3908 17.9878 18.0183 20.3928 20.4290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9868 0.9849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1156 0.3344 ( 1032 PWs) bands (ev): -3.2559 -3.2446 -3.2057 -3.2012 -2.8207 -2.8031 -2.7568 -2.7517 -2.7105 -2.6992 -1.6578 -1.6513 5.4711 5.4726 10.5161 10.5286 12.9777 12.9880 13.4159 13.4529 16.9583 17.0202 18.2967 18.3026 19.0791 19.1156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1156 0.4937 ( 1028 PWs) bands (ev): -3.2474 -3.2363 -3.2031 -3.1968 -2.8147 -2.7994 -2.7507 -2.7463 -2.7094 -2.7055 -0.2804 -0.2771 5.6959 5.6983 10.0277 10.0819 10.8397 10.9095 14.0902 14.1198 15.2930 15.3188 17.6256 17.6599 19.3641 19.4098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1156 0.6530 ( 1027 PWs) bands (ev): -3.2692 -3.2586 -3.2125 -3.2067 -2.8430 -2.8290 -2.7379 -2.7322 -2.6397 -2.6366 1.4843 1.4863 6.3004 6.3099 7.3310 7.3502 9.9539 9.9705 13.1477 13.1644 16.3732 16.3935 17.8568 17.8722 18.8035 18.8273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1156 0.8123 ( 1030 PWs) bands (ev): -3.2792 -3.2685 -3.2187 -3.2132 -2.8557 -2.8424 -2.7318 -2.7252 -2.6056 -2.6034 2.6544 2.6563 5.4165 5.4207 7.8244 7.8590 8.6284 8.6612 13.2782 13.2941 16.0697 16.1079 17.5995 17.6348 19.6486 19.6680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1156-0.6213 ( 1028 PWs) bands (ev): -3.2632 -3.2525 -3.2125 -3.2072 -2.8408 -2.8269 -2.7381 -2.7320 -2.6439 -2.6411 1.1737 1.1763 6.6718 6.6809 7.7837 7.8095 9.9286 9.9518 13.3948 13.4176 16.0526 16.0704 17.2356 17.2697 18.6493 18.6968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1156-0.4620 ( 1030 PWs) bands (ev): -3.2391 -3.2276 -3.2042 -3.1989 -2.8114 -2.7948 -2.7505 -2.7455 -2.7145 -2.7115 -0.5562 -0.5523 6.3424 6.3447 10.1887 10.2435 11.1493 11.2254 13.9524 13.9885 14.6302 14.6678 17.7961 17.8440 19.4901 19.5880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1156-0.3027 ( 1037 PWs) bands (ev): -3.2550 -3.2445 -3.2052 -3.2019 -2.8194 -2.8010 -2.7585 -2.7535 -2.7073 -2.6986 -1.8478 -1.8408 6.2276 6.2292 10.1006 10.1089 12.7319 12.7423 13.5910 13.6230 17.2781 17.3373 18.0341 18.0496 19.0891 19.1267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1156-0.1434 ( 1040 PWs) bands (ev): -3.3215 -3.3138 -3.2051 -3.2039 -2.8361 -2.8093 -2.7736 -2.7704 -2.6711 -2.6565 -2.5766 -2.5583 6.4925 6.4935 8.6415 8.6430 12.5091 12.5120 16.7150 16.7767 17.1129 17.1406 17.6047 17.6595 21.2816 21.3131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1156 0.0159 ( 1037 PWs) bands (ev): -3.3552 -3.3475 -3.2072 -3.2049 -2.9144 -2.8910 -2.7775 -2.7769 -2.7353 -2.7167 -2.6147 -2.6139 6.3941 6.3948 8.3180 8.3190 12.3805 12.3821 16.8981 16.9025 17.3096 17.3247 18.8722 18.8982 21.8872 21.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1803 0.1628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2162 0.2974 ( 1040 PWs) bands (ev): -3.2413 -3.2327 -3.2114 -3.2076 -2.8099 -2.7987 -2.7579 -2.7539 -2.7086 -2.6993 -1.5860 -1.5813 5.5856 5.5875 9.4816 9.4874 13.0862 13.0943 14.1193 14.1370 16.2236 16.2539 18.1669 18.1894 19.2136 19.2322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2162 0.4567 ( 1036 PWs) bands (ev): -3.2281 -3.2194 -3.2077 -3.2021 -2.8067 -2.7914 -2.7479 -2.7415 -2.7165 -2.7114 -0.3353 -0.3318 5.7248 5.7275 9.9083 9.9388 11.3798 11.4319 13.7840 13.8114 15.3151 15.3289 17.5110 17.5563 18.4676 18.5142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2162 0.6160 ( 1030 PWs) bands (ev): -3.2537 -3.2433 -3.2144 -3.2087 -2.8413 -2.8247 -2.7361 -2.7280 -2.6441 -2.6400 1.3283 1.3307 6.2322 6.2387 7.6337 7.6530 9.7936 9.8109 14.5092 14.5476 15.8055 15.8397 17.3586 17.4104 19.1312 19.2187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2162 0.7753 ( 1027 PWs) bands (ev): -3.2702 -3.2584 -3.2201 -3.2136 -2.8567 -2.8397 -2.7311 -2.7223 -2.6065 -2.6034 2.6969 2.6990 5.6511 5.6574 7.3124 7.3456 8.1403 8.1698 14.7003 14.7303 16.2906 16.3357 18.5655 18.5952 19.1747 19.2119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2162 0.9346 ( 1030 PWs) bands (ev): -3.2595 -3.2481 -3.2147 -3.2081 -2.8437 -2.8260 -2.7371 -2.7292 -2.6406 -2.6364 1.6721 1.6737 5.7760 5.7823 7.2609 7.2728 9.7263 9.7373 14.3030 14.3229 16.5154 16.5351 17.9146 17.9480 19.2301 19.2814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2162-0.4990 ( 1030 PWs) bands (ev): -3.2355 -3.2246 -3.2076 -3.1993 -2.8093 -2.7920 -2.7510 -2.7455 -2.7126 -2.7062 -0.0063 -0.0033 4.9042 4.9069 9.9234 9.9508 11.3259 11.3703 14.5598 14.6228 14.9787 15.0250 17.7207 17.8141 18.0548 18.1454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2162-0.3397 ( 1035 PWs) bands (ev): -3.2414 -3.2314 -3.2108 -3.2045 -2.8076 -2.7933 -2.7612 -2.7547 -2.7142 -2.7001 -1.3559 -1.3509 4.6057 4.6073 10.6371 10.6506 13.1602 13.1888 13.7064 13.7183 16.1850 16.2331 17.6555 17.6801 18.9730 18.9941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2162-0.1804 ( 1036 PWs) bands (ev): -3.2980 -3.2914 -3.2148 -3.2110 -2.8056 -2.7974 -2.7697 -2.7641 -2.6581 -2.6426 -2.2106 -2.2019 4.8559 4.8571 9.0573 9.0597 13.5292 13.5312 15.5555 15.5826 16.5798 16.6172 18.9745 18.9936 20.6993 20.7341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2162-0.0211 ( 1039 PWs) bands (ev): -3.3302 -3.3243 -3.2256 -3.2198 -2.8256 -2.8226 -2.7645 -2.7572 -2.6308 -2.6141 -2.5118 -2.5016 5.5034 5.5045 7.7986 7.7997 13.7508 13.7513 15.4486 15.4502 18.1877 18.2062 18.6259 18.6384 22.1976 22.2244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2162 0.1381 ( 1035 PWs) bands (ev): -3.3006 -3.2947 -3.2194 -3.2154 -2.8170 -2.8120 -2.7659 -2.7623 -2.6527 -2.6461 -2.3092 -2.3053 5.7840 5.7853 7.9212 7.9224 13.8899 13.8909 15.5711 15.5834 16.6361 16.6526 18.3172 18.3221 21.7585 21.7945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3168 0.4197 ( 1031 PWs) bands (ev): -3.2255 -3.2189 -3.2094 -3.2039 -2.8080 -2.7985 -2.7411 -2.7362 -2.7144 -2.7102 -0.1602 -0.1580 5.9031 5.9067 9.2847 9.3056 10.4263 10.4530 13.7335 13.7481 16.0858 16.1023 17.3349 17.3530 18.2053 18.2174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3168 0.5790 ( 1033 PWs) bands (ev): -3.2424 -3.2361 -3.2163 -3.2130 -2.8397 -2.8253 -2.7330 -2.7256 -2.6437 -2.6396 1.3608 1.3629 6.1519 6.1591 7.5545 7.5695 10.3616 10.3776 13.3643 13.3851 16.1224 16.1567 17.5842 17.6143 17.6913 17.7044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3168 0.7383 ( 1033 PWs) bands (ev): -3.2605 -3.2502 -3.2213 -3.2156 -2.8559 -2.8387 -2.7295 -2.7202 -2.6075 -2.6039 2.6263 2.6283 5.5620 5.5685 7.5303 7.5712 8.1502 8.1878 15.2689 15.3670 15.8757 15.9981 17.8314 17.8598 18.8823 18.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3168 0.8976 ( 1030 PWs) bands (ev): -3.2522 -3.2424 -3.2154 -3.2108 -2.8441 -2.8248 -2.7363 -2.7274 -2.6408 -2.6361 1.8995 1.9002 5.3656 5.3725 7.1167 7.1215 9.7033 9.7080 14.9848 15.0113 16.3198 16.3499 18.1026 18.1225 18.5905 18.6075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3168 1.0568 ( 1029 PWs) bands (ev): -3.2288 -3.2218 -3.2096 -3.2022 -2.8064 -2.7878 -2.7529 -2.7472 -2.7138 -2.7059 0.4865 0.4881 3.9577 3.9610 9.7713 9.7802 11.4249 11.4397 15.0482 15.0798 15.8366 15.8667 16.8304 16.8741 17.0092 17.0481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3168-0.3767 ( 1031 PWs) bands (ev): -3.2335 -3.2250 -3.2154 -3.2084 -2.7996 -2.7897 -2.7658 -2.7591 -2.7170 -2.7006 -0.7757 -0.7726 3.3283 3.3302 11.2425 11.2596 12.8866 12.9241 14.4542 14.4664 15.2851 15.3025 17.1006 17.1416 18.0135 18.0450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3168-0.2174 ( 1033 PWs) bands (ev): -3.2877 -3.2834 -3.2247 -3.2200 -2.8049 -2.8003 -2.7674 -2.7611 -2.6537 -2.6391 -1.6491 -1.6446 3.3804 3.3817 9.7523 9.7552 13.7019 13.7185 14.7104 14.7238 16.2954 16.3238 18.8797 18.9215 21.1415 21.1596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3168-0.0581 ( 1034 PWs) bands (ev): -3.3184 -3.3155 -3.2445 -3.2385 -2.8235 -2.8187 -2.7573 -2.7526 -2.6184 -2.6120 -2.0169 -2.0118 4.0148 4.0160 8.2707 8.2723 13.2870 13.2934 15.2356 15.2429 18.3207 18.3527 19.9278 19.9606 21.7218 21.7538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3168 0.1011 ( 1035 PWs) bands (ev): -3.2895 -3.2860 -3.2454 -3.2396 -2.8294 -2.8243 -2.7614 -2.7579 -2.6459 -2.6411 -1.8816 -1.8791 5.0414 5.0430 7.4116 7.4129 13.3146 13.3256 15.5271 15.5665 16.5743 16.6073 19.6836 19.6898 22.0677 22.0967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3168 0.2604 ( 1040 PWs) bands (ev): -3.2379 -3.2351 -3.2197 -3.2194 -2.8178 -2.8137 -2.7530 -2.7504 -2.7016 -2.6988 -1.2701 -1.2690 5.6918 5.6941 7.9813 7.9830 12.6585 12.6826 13.7953 13.8311 16.6853 16.7099 19.0842 19.1134 19.5158 19.5350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4173 0.5420 ( 1033 PWs) bands (ev): -3.2396 -3.2335 -3.2202 -3.2170 -2.8404 -2.8305 -2.7306 -2.7264 -2.6404 -2.6377 1.5807 1.5819 5.9439 5.9499 7.6247 7.6349 10.6585 10.6766 12.2639 12.2828 15.1231 15.1358 16.5465 16.5617 19.4516 19.4700 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 0.9991 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4173 0.7013 ( 1028 PWs) bands (ev): -3.2541 -3.2459 -3.2225 -3.2180 -2.8535 -2.8396 -2.7276 -2.7199 -2.6080 -2.6048 2.4795 2.4813 5.2827 5.2870 8.2286 8.2757 8.7621 8.8079 14.0851 14.1328 15.1421 15.2093 17.3309 17.3667 18.5888 18.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4173 0.8605 ( 1032 PWs) bands (ev): -3.2471 -3.2395 -3.2154 -3.2119 -2.8423 -2.8245 -2.7351 -2.7263 -2.6424 -2.6376 1.6131 1.6149 5.7623 5.7688 7.3038 7.3151 9.8710 9.8810 14.5374 14.5603 16.5869 16.6155 17.4661 17.5086 18.1418 18.1910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4173 1.0198 ( 1028 PWs) bands (ev): -3.2262 -3.2226 -3.2090 -3.2035 -2.8060 -2.7873 -2.7529 -2.7472 -2.7141 -2.7062 0.4829 0.4844 3.9608 3.9640 9.7652 9.7737 11.4494 11.4634 15.0659 15.0917 15.8487 15.8695 16.6007 16.6194 17.2076 17.2213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4173 1.1791 ( 1037 PWs) bands (ev): -3.2356 -3.2262 -3.2148 -3.2090 -2.7992 -2.7919 -2.7658 -2.7607 -2.7171 -2.7005 -0.4479 -0.4459 2.7667 2.7688 11.5588 11.5650 12.6441 12.6615 14.7139 14.7496 15.4011 15.4186 16.7987 16.8340 17.3404 17.3670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4173-0.2544 ( 1036 PWs) bands (ev): -3.2875 -3.2834 -3.2309 -3.2256 -2.8091 -2.8034 -2.7653 -2.7601 -2.6513 -2.6373 -1.1213 -1.1183 2.3840 2.3852 10.4069 10.4106 12.7826 12.7972 15.3905 15.4058 16.1369 16.1798 17.8687 17.9114 20.8625 20.8754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4173-0.0952 ( 1032 PWs) bands (ev): -3.3175 -3.3159 -3.2576 -3.2518 -2.8258 -2.8196 -2.7543 -2.7512 -2.6145 -2.6099 -1.4221 -1.4184 2.7464 2.7475 9.0114 9.0135 11.9502 11.9565 16.0708 16.0774 18.1106 18.1609 19.4572 19.5137 22.6080 22.6196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4173 0.0641 ( 1037 PWs) bands (ev): -3.2918 -3.2838 -3.2645 -3.2625 -2.8365 -2.8277 -2.7604 -2.7572 -2.6428 -2.6362 -1.2982 -1.2949 3.7388 3.7405 7.9261 7.9280 11.7690 11.7765 15.6033 15.6270 17.2327 17.2582 20.8091 20.8400 22.0816 22.0925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4173 0.2234 ( 1031 PWs) bands (ev): -3.2600 -3.2513 -3.2220 -3.2187 -2.8324 -2.8213 -2.7545 -2.7509 -2.6965 -2.6933 -0.7559 -0.7546 5.1158 5.1183 7.5274 7.5293 11.9924 12.0695 12.3929 12.4760 18.0365 18.0743 19.6545 19.6955 20.3072 20.3245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0811 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4173 0.3827 ( 1032 PWs) bands (ev): -3.2378 -3.2332 -3.2046 -3.2031 -2.8213 -2.8099 -2.7346 -2.7317 -2.7111 -2.7066 0.2301 0.2306 6.0492 6.0536 8.4725 8.4790 9.4422 9.4532 12.8578 12.8709 16.3344 16.3546 17.8159 17.8202 19.5142 19.5372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4877-0.5585 ( 1034 PWs) bands (ev): -3.2493 -3.2427 -3.2246 -3.2207 -2.8510 -2.8415 -2.7273 -2.7225 -2.6115 -2.6098 2.2768 2.2789 5.2889 5.2909 8.7539 8.7747 9.9913 10.0181 12.6218 12.6515 14.2976 14.3318 15.8278 15.8469 19.7013 19.7152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4877-0.3993 ( 1031 PWs) bands (ev): -3.2449 -3.2366 -3.2155 -3.2113 -2.8382 -2.8241 -2.7344 -2.7270 -2.6472 -2.6436 1.0990 1.1016 6.5323 6.5393 7.9521 7.9731 10.2161 10.2380 13.7414 13.7746 15.5458 15.5830 16.8331 16.8620 18.7120 18.7482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4877-0.2400 ( 1029 PWs) bands (ev): -3.2322 -3.2224 -3.2085 -3.2007 -2.8081 -2.7909 -2.7510 -2.7453 -2.7134 -2.7069 -0.0137 -0.0106 4.9095 4.9122 9.9066 9.9323 11.3945 11.4376 14.5301 14.5849 14.9798 15.0152 17.6543 17.7338 18.0373 18.1144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4877-0.0807 ( 1036 PWs) bands (ev): -3.2444 -3.2338 -3.2117 -3.2052 -2.8083 -2.7992 -2.7601 -2.7555 -2.7159 -2.7003 -0.7436 -0.7405 3.2988 3.3007 11.1257 11.1435 12.7642 12.8022 14.6066 14.6216 15.8324 15.8558 16.9745 16.9985 17.7235 17.7457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4877 0.0786 ( 1034 PWs) bands (ev): -3.2940 -3.2879 -3.2316 -3.2255 -2.8147 -2.8086 -2.7630 -2.7588 -2.6510 -2.6376 -1.0872 -1.0839 2.3487 2.3498 10.2395 10.2430 13.0009 13.0163 15.7064 15.7539 16.0536 16.1200 17.5967 17.6374 20.8132 20.8215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4877-1.3550 ( 1034 PWs) bands (ev): -3.3255 -3.3202 -3.2628 -3.2546 -2.8285 -2.8221 -2.7529 -2.7509 -2.6133 -2.6091 -1.0699 -1.0663 2.1587 2.1597 9.3720 9.3751 11.4321 11.4397 16.7614 16.7731 17.9789 18.0873 18.6290 18.7333 22.5861 22.5987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4877-1.1957 ( 1042 PWs) bands (ev): -3.3096 -3.2985 -3.2678 -3.2619 -2.8396 -2.8299 -2.7598 -2.7572 -2.6408 -2.6335 -0.7504 -0.7472 2.7606 2.7623 8.5919 8.5950 10.6522 10.6607 15.5325 15.5475 17.9902 18.0048 20.3331 20.3597 21.9330 21.9534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4877-1.0364 ( 1030 PWs) bands (ev): -3.2857 -3.2738 -3.2190 -3.2164 -2.8399 -2.8255 -2.7579 -2.7540 -2.6934 -2.6879 -0.1554 -0.1532 4.0666 4.0692 8.0320 8.0354 10.6970 10.7197 12.0933 12.1173 18.4601 18.4898 20.2029 20.2381 21.3709 21.3834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4877-0.8771 ( 1033 PWs) bands (ev): -3.2563 -3.2488 -3.2023 -3.2012 -2.8344 -2.8192 -2.7325 -2.7299 -2.7101 -2.7049 0.7689 0.7699 5.6951 5.7000 8.0664 8.0724 9.0743 9.0878 11.4302 11.4421 16.7025 16.7154 18.5366 18.5393 21.1929 21.2145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4877-0.7178 ( 1039 PWs) bands (ev): -3.2406 -3.2371 -3.2234 -3.2189 -2.8457 -2.8369 -2.7299 -2.7287 -2.6406 -2.6386 1.9441 1.9448 5.7177 5.7214 7.9235 7.9293 9.5982 9.6038 12.0872 12.0924 14.8215 14.8278 15.9576 15.9595 21.1811 21.2007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3871-0.4363 ( 1035 PWs) bands (ev): -3.2399 -3.2318 -3.2162 -3.2118 -2.8320 -2.8219 -2.7360 -2.7308 -2.6585 -2.6571 0.6461 0.6487 7.2368 7.2417 9.0865 9.1140 10.6891 10.7309 13.0520 13.1085 14.3502 14.4004 15.6958 15.7158 18.3467 18.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3871-0.2770 ( 1029 PWs) bands (ev): -3.2357 -3.2244 -3.2055 -3.2002 -2.8097 -2.7931 -2.7505 -2.7451 -2.7157 -2.7124 -0.5638 -0.5599 6.3451 6.3475 10.1684 10.2177 11.2451 11.3171 13.8603 13.8901 14.6807 14.7100 17.7805 17.8304 19.3209 19.4024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3871-0.1177 ( 1032 PWs) bands (ev): -3.2562 -3.2453 -3.2074 -3.2022 -2.8209 -2.8078 -2.7547 -2.7502 -2.7127 -2.6999 -1.3123 -1.3075 4.5675 4.5690 10.4709 10.4832 13.0976 13.1226 13.9083 13.9312 16.5229 16.5903 17.7514 17.7833 18.7682 18.7876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3871 0.0416 ( 1037 PWs) bands (ev): -3.3049 -3.2970 -3.2278 -3.2212 -2.8236 -2.8169 -2.7605 -2.7572 -2.6529 -2.6400 -1.5752 -1.5707 3.3042 3.3052 9.5094 9.5122 14.0414 14.0578 15.1536 15.1667 16.3482 16.3767 18.4466 18.4813 21.0117 21.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3871 0.2009 ( 1027 PWs) bands (ev): -3.3353 -3.3278 -3.2599 -3.2496 -2.8332 -2.8273 -2.7524 -2.7513 -2.6150 -2.6102 -1.3452 -1.3411 2.6565 2.6573 8.7632 8.7652 12.3596 12.3660 16.4367 16.4525 18.1263 18.2064 18.9472 19.0259 22.6101 22.6331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5048 0.3888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3871-1.2327 ( 1032 PWs) bands (ev): -3.3240 -3.3150 -3.2617 -3.2551 -2.8434 -2.8344 -2.7582 -2.7564 -2.6407 -2.6337 -0.6900 -0.6868 2.6906 2.6922 8.4021 8.4049 10.9086 10.9168 15.5883 15.6056 18.1741 18.1927 20.1304 20.1521 21.8354 21.8514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3871-1.0734 ( 1032 PWs) bands (ev): -3.3048 -3.2928 -3.2151 -3.2139 -2.8444 -2.8302 -2.7579 -2.7548 -2.6918 -2.6858 0.2166 0.2189 3.5022 3.5049 8.3593 8.3648 10.0900 10.1100 12.0816 12.0998 18.4545 18.4760 20.8115 20.8441 21.6014 21.6227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3871-0.9141 ( 1035 PWs) bands (ev): -3.2754 -3.2643 -3.2010 -3.1985 -2.8415 -2.8251 -2.7351 -2.7320 -2.7077 -2.7029 1.2729 1.2745 5.0589 5.0642 8.0882 8.0940 9.1446 9.1613 10.4225 10.4385 16.5307 16.5385 20.0950 20.1004 22.0720 22.0928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3871-0.7548 ( 1045 PWs) bands (ev): -3.2496 -3.2433 -3.2222 -3.2185 -2.8517 -2.8415 -2.7320 -2.7310 -2.6437 -2.6417 2.3397 2.3410 5.6920 5.6960 7.5827 7.5892 9.3396 9.3464 11.1585 11.1635 14.9438 14.9480 16.6986 16.7000 21.1691 21.1789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3871-0.5955 ( 1035 PWs) bands (ev): -3.2428 -3.2388 -3.2302 -3.2226 -2.8497 -2.8426 -2.7293 -2.7278 -2.6195 -2.6188 2.0905 2.0926 5.5959 5.5974 9.2217 9.2316 10.7615 10.7891 11.6318 11.6586 14.0351 14.0463 14.6840 14.6915 19.3978 19.4043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2866-0.3140 ( 1031 PWs) bands (ev): -3.2340 -3.2232 -3.2050 -3.2013 -2.8080 -2.7910 -2.7538 -2.7496 -2.7258 -2.7223 -0.9691 -0.9656 8.0118 8.0148 10.4637 10.5423 11.0707 11.1668 12.8763 12.8877 15.0474 15.0781 17.1243 17.1517 18.5501 18.5733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2866-0.1547 ( 1033 PWs) bands (ev): -3.2702 -3.2590 -3.2038 -3.2008 -2.8341 -2.8169 -2.7527 -2.7494 -2.7070 -2.6992 -1.8047 -1.7982 6.1930 6.1944 9.9311 9.9385 12.9694 13.0028 13.5054 13.5613 17.2549 17.3188 18.0598 18.0701 19.4815 19.5220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2866 0.0046 ( 1038 PWs) bands (ev): -3.3219 -3.3125 -3.2215 -3.2154 -2.8405 -2.8303 -2.7588 -2.7564 -2.6566 -2.6445 -2.1180 -2.1111 4.7613 4.7621 8.8669 8.8691 13.7967 13.8011 15.8828 15.9315 16.8340 16.8884 18.8679 18.8872 20.6356 20.6741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2866 0.1639 ( 1041 PWs) bands (ev): -3.3469 -3.3382 -3.2518 -3.2405 -2.8429 -2.8380 -2.7528 -2.7524 -2.6199 -2.6131 -1.9087 -1.9033 3.8804 3.8811 8.0579 8.0594 13.7924 13.7993 15.6091 15.6177 18.3761 18.4120 19.6834 19.7225 21.4859 21.5122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2866 0.3232 ( 1029 PWs) bands (ev): -3.3320 -3.3253 -3.2531 -3.2452 -2.8490 -2.8422 -2.7562 -2.7550 -2.6427 -2.6369 -1.1747 -1.1715 3.5845 3.5859 7.6783 7.6802 12.2093 12.2177 15.8017 15.8327 17.4393 17.4741 20.6012 20.6369 21.9006 21.9136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2866-1.1104 ( 1031 PWs) bands (ev): -3.3130 -3.3036 -3.2114 -3.2108 -2.8491 -2.8371 -2.7532 -2.7511 -2.6924 -2.6874 -0.0218 -0.0198 3.9225 3.9251 7.7670 7.7706 10.8397 10.8611 12.3863 12.4104 18.3994 18.4294 20.2901 20.3212 21.8481 21.8588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1251 0.0238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2866-0.9511 ( 1032 PWs) bands (ev): -3.2895 -3.2780 -3.1995 -3.1961 -2.8443 -2.8280 -2.7383 -2.7344 -2.7036 -2.6993 1.3688 1.3703 4.9939 4.9994 8.0540 8.0692 8.7078 8.7295 10.9197 10.9313 16.3743 16.3826 20.9038 20.9189 21.3256 21.3507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2866-0.7918 ( 1038 PWs) bands (ev): -3.2648 -3.2537 -3.2191 -3.2145 -2.8547 -2.8439 -2.7347 -2.7331 -2.6443 -2.6425 2.5813 2.5828 5.9120 5.9214 6.9101 6.9215 9.3281 9.3383 10.9500 10.9586 14.6506 14.6538 18.3734 18.3772 19.5418 19.5497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2866-0.6325 ( 1038 PWs) bands (ev): -3.2454 -3.2381 -3.2307 -3.2235 -2.8497 -2.8430 -2.7338 -2.7327 -2.6262 -2.6256 2.0016 2.0032 6.0005 6.0017 9.1706 9.1820 10.5559 10.5841 11.5782 11.6061 13.6897 13.6961 15.2436 15.2449 18.2287 18.2328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2866-0.4733 ( 1035 PWs) bands (ev): -3.2309 -3.2253 -3.2211 -3.2136 -2.8246 -2.8177 -2.7407 -2.7388 -2.6731 -2.6718 0.3626 0.3644 7.8497 7.8540 10.0850 10.1030 11.3734 11.4161 12.3910 12.4392 13.8027 13.8299 14.5612 14.5754 17.6510 17.6582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0922 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1860-0.1917 ( 1035 PWs) bands (ev): -3.2813 -3.2725 -3.2013 -3.2003 -2.8439 -2.8280 -2.7533 -2.7513 -2.7013 -2.6989 -2.1136 -2.1077 7.9700 7.9712 9.6047 9.6080 11.8385 11.8466 13.8574 13.8784 16.7761 16.7785 18.0256 18.0737 19.9845 20.0355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1860-0.0324 ( 1040 PWs) bands (ev): -3.3468 -3.3372 -3.2142 -3.2098 -2.8765 -2.8596 -2.7588 -2.7578 -2.6649 -2.6536 -2.4871 -2.4793 6.3861 6.3867 8.5312 8.5325 12.6995 12.7032 16.6986 16.7462 17.2220 17.2273 18.1333 18.1940 21.4390 21.5000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1860 0.1269 ( 1036 PWs) bands (ev): -3.3630 -3.3536 -3.2401 -3.2292 -2.8664 -2.8615 -2.7544 -2.7533 -2.6303 -2.6173 -2.3881 -2.3800 5.3345 5.3350 7.6824 7.6833 14.0051 14.0065 16.0420 16.0504 18.2842 18.3046 18.6915 18.7085 21.8337 21.8610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1860 0.2862 ( 1031 PWs) bands (ev): -3.3362 -3.3299 -3.2415 -3.2329 -2.8541 -2.8514 -2.7549 -2.7544 -2.6466 -2.6421 -1.7438 -1.7414 4.8453 4.8464 7.2337 7.2348 13.7768 13.7890 16.0293 16.1227 16.4602 16.5471 19.7679 19.7751 21.7632 21.7865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1860 0.4454 ( 1026 PWs) bands (ev): -3.3086 -3.3042 -3.2080 -3.2074 -2.8510 -2.8436 -2.7474 -2.7461 -2.6949 -2.6922 -0.5848 -0.5837 4.9282 4.9305 7.2513 7.2532 11.7991 11.8207 13.2316 13.2614 18.1274 18.1826 19.3328 19.3838 20.7788 20.7827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1860-0.9881 ( 1037 PWs) bands (ev): -3.2942 -3.2854 -3.1980 -3.1948 -2.8429 -2.8285 -2.7410 -2.7367 -2.6994 -2.6956 0.9688 0.9696 5.6190 5.6246 7.7176 7.7253 8.6990 8.7120 12.2032 12.2142 16.1867 16.2002 19.4825 19.4836 21.0371 21.0525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1860-0.8288 ( 1036 PWs) bands (ev): -3.2787 -3.2680 -3.2150 -3.2108 -2.8545 -2.8437 -2.7358 -2.7346 -2.6410 -2.6386 2.5165 2.5175 5.9403 5.9489 7.1306 7.1409 8.6707 8.6762 11.9786 11.9823 14.2949 14.2997 17.8983 17.8987 20.0913 20.0978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1860-0.6695 ( 1038 PWs) bands (ev): -3.2600 -3.2496 -3.2243 -3.2193 -2.8512 -2.8440 -2.7357 -2.7346 -2.6249 -2.6240 2.0486 2.0502 6.1029 6.1036 9.1303 9.1471 9.8669 9.8888 12.1930 12.2218 13.1732 13.1895 16.7870 16.7923 16.9920 16.9993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1860-0.5103 ( 1033 PWs) bands (ev): -3.2337 -3.2248 -3.2204 -3.2137 -2.8209 -2.8163 -2.7463 -2.7455 -2.6777 -2.6767 0.2791 0.2802 8.2235 8.2261 10.3045 10.3165 11.3764 11.4072 12.5630 12.6123 13.2417 13.2648 14.7652 14.7748 16.9231 16.9263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1860-0.3510 ( 1035 PWs) bands (ev): -3.2278 -3.2231 -3.2056 -3.2034 -2.7999 -2.7893 -2.7632 -2.7591 -2.7325 -2.7308 -1.1745 -1.1731 9.6802 9.6842 10.6779 10.7241 11.0196 11.0679 11.6358 11.6419 15.7711 15.7963 16.5921 16.6122 17.3207 17.3254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0855-0.0694 ( 1043 PWs) bands (ev): -3.3670 -3.3591 -3.2067 -3.2049 -2.9262 -2.9065 -2.7621 -2.7616 -2.6943 -2.6800 -2.6199 -2.6128 7.4569 7.4575 9.0146 9.0158 11.2539 11.2561 16.1991 16.2000 17.0380 17.0593 19.7291 19.7863 21.3815 21.4111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0855 0.0899 ( 1049 PWs) bands (ev): -3.3816 -3.3720 -3.2249 -3.2168 -2.9293 -2.9172 -2.7578 -2.7552 -2.6892 -2.6621 -2.6091 -2.5931 6.2629 6.2632 8.2517 8.2525 12.5338 12.5357 16.9922 16.9940 17.8945 17.9393 18.9170 18.9748 21.5472 21.5642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0855 0.2491 ( 1039 PWs) bands (ev): -3.3376 -3.3290 -3.2267 -3.2194 -2.8586 -2.8522 -2.7560 -2.7552 -2.6533 -2.6470 -2.1844 -2.1820 5.6198 5.6205 7.7813 7.7823 14.1844 14.1899 15.9281 15.9690 16.8336 16.8747 18.4019 18.4066 21.6388 21.6736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0855 0.4084 ( 1025 PWs) bands (ev): -3.2945 -3.2918 -3.2053 -3.2044 -2.8460 -2.8439 -2.7448 -2.7438 -2.6996 -2.6976 -1.1150 -1.1140 5.5342 5.5361 7.7166 7.7182 12.5259 12.5382 14.5490 14.5745 16.9825 17.0158 18.5961 18.6207 19.7310 19.7352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0855 0.5677 ( 1032 PWs) bands (ev): -3.2866 -3.2811 -3.1974 -3.1946 -2.8354 -2.8252 -2.7448 -2.7405 -2.6976 -2.6944 0.4338 0.4343 6.0047 6.0095 8.0688 8.0756 9.1217 9.1320 13.6299 13.6471 15.7781 15.8014 18.7500 18.7519 19.6626 19.6797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0855-0.8658 ( 1041 PWs) bands (ev): -3.2853 -3.2771 -3.2119 -3.2088 -2.8506 -2.8413 -2.7365 -2.7352 -2.6365 -2.6342 2.1923 2.1927 6.0016 6.0094 7.3576 7.3669 8.8345 8.8395 12.8594 12.8664 14.1509 14.1605 17.1873 17.1881 20.7522 20.7631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0855-0.7066 ( 1035 PWs) bands (ev): -3.2740 -3.2646 -3.2194 -3.2163 -2.8531 -2.8453 -2.7340 -2.7328 -2.6166 -2.6157 2.2241 2.2261 5.7817 5.7825 9.0050 9.0205 9.7343 9.7531 11.8244 11.8379 14.0008 14.0043 16.2699 16.2720 18.2801 18.2864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0855-0.5473 ( 1031 PWs) bands (ev): -3.2476 -3.2374 -3.2140 -3.2098 -2.8275 -2.8199 -2.7450 -2.7432 -2.6690 -2.6676 0.3982 0.4000 8.0497 8.0542 10.0732 10.1112 10.5611 10.6104 12.2687 12.2942 14.1153 14.1295 15.8876 15.9027 16.4809 16.4884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0855-0.3880 ( 1035 PWs) bands (ev): -3.2298 -3.2236 -3.2054 -3.2025 -2.8012 -2.7904 -2.7627 -2.7589 -2.7321 -2.7303 -1.1724 -1.1710 9.7436 9.7488 10.5316 10.5649 11.0079 11.0411 11.7450 11.7578 15.6852 15.7118 16.7345 16.7554 17.2689 17.2754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0855-0.2287 ( 1038 PWs) bands (ev): -3.2807 -3.2770 -3.2006 -3.2001 -2.8416 -2.8339 -2.7548 -2.7535 -2.6990 -2.6979 -2.2245 -2.2212 9.0723 9.0737 9.8655 9.8681 10.5966 10.5991 14.0091 14.0158 16.2488 16.2494 18.7418 18.7808 19.4641 19.5028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0302 0.1057 ( 1042 PWs) bands (ev): -3.3299 -3.3233 -3.2098 -3.2075 -2.7944 -2.7887 -2.7622 -2.7536 -2.6205 -2.6142 -2.3449 -2.3339 3.9558 3.9562 10.1426 10.1453 12.6028 12.6032 16.5506 16.5711 17.6910 17.7189 18.7219 18.7592 20.3304 20.3311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0302 0.2650 ( 1039 PWs) bands (ev): -3.3001 -3.2926 -3.2172 -3.2122 -2.8108 -2.8026 -2.7643 -2.7591 -2.6568 -2.6407 -1.7619 -1.7564 3.4394 3.4403 10.1494 10.1530 13.7723 13.7750 15.3937 15.4297 16.6044 16.6578 17.6753 17.7136 20.8379 20.8478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0302 0.4243 ( 1033 PWs) bands (ev): -3.2613 -3.2502 -3.2097 -3.2056 -2.8236 -2.8153 -2.7540 -2.7509 -2.7101 -2.6979 -0.6954 -0.6925 3.5256 3.5275 10.1366 10.1457 12.5125 12.5410 14.3577 14.3968 16.0353 16.0656 17.5978 17.6232 18.9974 19.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0302 0.5836 ( 1026 PWs) bands (ev): -3.2604 -3.2466 -3.2031 -3.1960 -2.8236 -2.8070 -2.7488 -2.7431 -2.7053 -2.7002 0.7193 0.7210 4.2937 4.2972 9.1297 9.1421 10.4190 10.4374 13.6301 13.6550 14.7495 14.7710 18.8285 18.8443 20.2363 20.2552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0302 0.7429 ( 1035 PWs) bands (ev): -3.2642 -3.2509 -3.2165 -3.2110 -2.8480 -2.8331 -2.7362 -2.7313 -2.6386 -2.6360 2.1831 2.1848 5.8147 5.8328 6.4033 6.4210 10.4110 10.4219 13.1497 13.1948 13.7340 13.7680 19.1660 19.1868 19.8159 19.8481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0302-0.6907 ( 1035 PWs) bands (ev): -3.2587 -3.2484 -3.2223 -3.2185 -2.8534 -2.8415 -2.7306 -2.7249 -2.6128 -2.6114 2.3065 2.3090 5.5619 5.5640 8.1676 8.1854 9.7860 9.8070 13.2283 13.2811 14.0580 14.1076 16.5112 16.5223 18.7811 18.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0302-0.5314 ( 1031 PWs) bands (ev): -3.2368 -3.2303 -3.2168 -3.2124 -2.8314 -2.8225 -2.7339 -2.7293 -2.6573 -2.6559 0.6721 0.6746 7.1016 7.1064 9.1507 9.1740 10.8408 10.8825 12.6510 12.6944 14.5296 14.5645 15.7171 15.7374 18.7129 18.7259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0302-0.3721 ( 1038 PWs) bands (ev): -3.2166 -3.2128 -3.2106 -3.2072 -2.7998 -2.7907 -2.7410 -2.7377 -2.7289 -2.7254 -0.8186 -0.8158 7.6502 7.6540 9.8784 9.8857 10.5663 10.5750 13.6826 13.6922 16.1204 16.1538 16.5574 16.5667 18.6544 18.6754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0302-0.2128 ( 1038 PWs) bands (ev): -3.2480 -3.2398 -3.2070 -3.2049 -2.8137 -2.7998 -2.7580 -2.7543 -2.7049 -2.6991 -1.8340 -1.8286 6.4956 6.4974 9.2558 9.2599 13.0813 13.1017 13.8271 13.8654 17.0167 17.0623 18.0850 18.1003 18.8947 18.9267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0302-0.0536 ( 1035 PWs) bands (ev): -3.3055 -3.2975 -3.2079 -3.2047 -2.8051 -2.7860 -2.7748 -2.7686 -2.6644 -2.6437 -2.3404 -2.3261 5.0218 5.0228 9.6542 9.6573 12.7034 12.7051 16.3542 16.4420 16.8871 16.9878 18.5400 18.5653 20.1212 20.1486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1307 0.2280 ( 1030 PWs) bands (ev): -3.2906 -3.2853 -3.2142 -3.2098 -2.7932 -2.7873 -2.7733 -2.7640 -2.6578 -2.6401 -1.8062 -1.8007 3.4825 3.4835 10.3413 10.3451 13.5622 13.5642 15.0272 15.0504 16.4301 16.4771 18.1466 18.1931 20.9125 20.9277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1307 0.3873 ( 1034 PWs) bands (ev): -3.2383 -3.2288 -3.2126 -3.2050 -2.8027 -2.7916 -2.7637 -2.7574 -2.7173 -2.7007 -0.8616 -0.8582 3.4414 3.4432 11.3634 11.3860 12.9180 12.9634 14.2932 14.2969 15.8986 15.9520 17.0088 17.0399 17.5715 17.6045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1307 0.5466 ( 1025 PWs) bands (ev): -3.2378 -3.2256 -3.2084 -3.1990 -2.8097 -2.7917 -2.7524 -2.7468 -2.7116 -2.7046 0.4758 0.4775 4.0666 4.0698 9.7017 9.7137 11.2864 11.3073 14.5338 14.5650 15.8392 15.8615 16.7704 16.7821 18.0553 18.0644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1307 0.7059 ( 1025 PWs) bands (ev): -3.2565 -3.2449 -3.2158 -3.2099 -2.8447 -2.8265 -2.7365 -2.7286 -2.6398 -2.6357 1.9561 1.9572 5.4571 5.4649 6.9154 6.9216 9.9631 9.9691 14.2722 14.2964 15.5526 15.5741 18.8103 18.8179 19.2447 19.2542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1307 0.8651 ( 1032 PWs) bands (ev): -3.2614 -3.2507 -3.2213 -3.2160 -2.8554 -2.8395 -2.7297 -2.7212 -2.6081 -2.6050 2.5569 2.5590 5.5192 5.5243 7.6320 7.6606 8.5768 8.6026 14.6854 14.7597 15.3828 15.4727 17.4814 17.5034 19.2467 19.2707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1307-0.5684 ( 1032 PWs) bands (ev): -3.2419 -3.2349 -3.2160 -3.2124 -2.8376 -2.8246 -2.7332 -2.7262 -2.6465 -2.6430 1.1208 1.1232 6.4619 6.4686 7.9610 7.9795 10.4130 10.4348 13.2808 13.3074 15.6908 15.7250 16.9576 16.9831 18.2927 18.3160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1307-0.4091 ( 1033 PWs) bands (ev): -3.2210 -3.2159 -3.2094 -3.2056 -2.8038 -2.7960 -2.7417 -2.7365 -2.7172 -2.7141 -0.4232 -0.4207 6.4496 6.4533 9.5037 9.5295 10.4837 10.5151 13.8762 13.8863 16.5389 16.5625 16.8747 16.8999 17.8130 17.8297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1307-0.2498 ( 1037 PWs) bands (ev): -3.2378 -3.2335 -3.2156 -3.2138 -2.8114 -2.8094 -2.7531 -2.7518 -2.7020 -2.7009 -1.5263 -1.5245 6.1467 6.1487 8.2075 8.2084 12.8937 12.9030 14.4623 14.4771 16.2100 16.2172 18.8248 18.8344 19.1629 19.1696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1307-0.0906 ( 1034 PWs) bands (ev): -3.2943 -3.2891 -3.2276 -3.2227 -2.8180 -2.8148 -2.7643 -2.7601 -2.6511 -2.6428 -2.1212 -2.1171 5.1867 5.1881 8.0108 8.0125 14.0338 14.0439 15.1487 15.1631 16.4977 16.5101 19.0705 19.0791 21.5836 21.6231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1307 0.0687 ( 1033 PWs) bands (ev): -3.3218 -3.3175 -3.2243 -3.2198 -2.8058 -2.8043 -2.7611 -2.7537 -2.6203 -2.6127 -2.2336 -2.2265 4.1061 4.1071 8.9568 8.9587 13.7380 13.7413 14.8145 14.8158 18.4640 18.5306 19.3159 19.3840 20.9722 20.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2313 0.3503 ( 1036 PWs) bands (ev): -3.2365 -3.2249 -3.2178 -3.2163 -2.8078 -2.7995 -2.7613 -2.7565 -2.7124 -2.6987 -0.7724 -0.7694 3.5984 3.6004 10.3538 10.3624 12.7165 12.7580 13.7642 13.8130 15.7170 15.7397 17.6376 17.6683 19.2865 19.3038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2313 0.5096 ( 1025 PWs) bands (ev): -3.2267 -3.2214 -3.2092 -3.2035 -2.8066 -2.7887 -2.7514 -2.7456 -2.7142 -2.7067 0.4444 0.4462 4.0918 4.0950 9.6569 9.6659 11.5003 11.5167 14.4880 14.5088 15.8371 15.8452 16.3932 16.4048 18.1609 18.1691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2313 0.6689 ( 1026 PWs) bands (ev): -3.2505 -3.2423 -3.2145 -3.2111 -2.8439 -2.8240 -2.7361 -2.7266 -2.6414 -2.6365 1.8666 1.8670 5.3350 5.3415 7.2423 7.2469 9.5377 9.5423 15.5044 15.5346 17.0846 17.1190 17.4014 17.4639 18.0595 18.1113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2313 0.8281 ( 1030 PWs) bands (ev): -3.2623 -3.2517 -3.2207 -3.2148 -2.8569 -2.8381 -2.7302 -2.7200 -2.6070 -2.6033 2.7182 2.7202 5.7810 5.7885 7.1720 7.2141 7.7409 7.7801 16.0395 16.2052 16.4389 16.6246 18.2312 18.3189 18.6699 18.7740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2313 0.9874 ( 1032 PWs) bands (ev): -3.2458 -3.2384 -3.2158 -3.2129 -2.8422 -2.8251 -2.7346 -2.7262 -2.6420 -2.6374 1.6352 1.6368 5.7831 5.7903 7.2168 7.2278 10.0727 10.0827 14.0655 14.0851 16.2931 16.3210 17.7676 17.7882 18.1006 18.1291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2313-0.4461 ( 1035 PWs) bands (ev): -3.2300 -3.2200 -3.2101 -3.2028 -2.8108 -2.7975 -2.7442 -2.7389 -2.7130 -2.7074 0.1300 0.1322 5.1461 5.1494 9.2654 9.2809 10.8327 10.8575 13.4991 13.5175 15.5640 15.5766 17.5529 17.5656 18.9012 18.9084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2313-0.2868 ( 1035 PWs) bands (ev): -3.2442 -3.2351 -3.2220 -3.2193 -2.8218 -2.8139 -2.7546 -2.7509 -2.7028 -2.6965 -1.0179 -1.0159 4.9616 4.9639 8.3537 8.3570 12.4999 12.5464 13.2005 13.2565 16.9091 16.9383 18.8525 18.8850 20.1578 20.1712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2313-0.1276 ( 1029 PWs) bands (ev): -3.2868 -3.2861 -3.2606 -3.2558 -2.8374 -2.8300 -2.7600 -2.7569 -2.6423 -2.6395 -1.6774 -1.6749 4.9995 5.0011 6.9355 6.9362 12.5620 12.5702 15.6421 15.6744 17.0864 17.1179 20.1567 20.1591 22.4348 22.4476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2313 0.0317 ( 1031 PWs) bands (ev): -3.3168 -3.3150 -3.2710 -3.2641 -2.8399 -2.8324 -2.7550 -2.7518 -2.6166 -2.6115 -1.8578 -1.8534 4.4009 4.4023 7.2010 7.2022 12.4340 12.4388 16.3453 16.3606 18.1605 18.1803 20.2803 20.2896 22.7262 22.8419 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 0.0043 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2313 0.1910 ( 1038 PWs) bands (ev): -3.2871 -3.2831 -3.2446 -3.2402 -2.8239 -2.8172 -2.7625 -2.7585 -2.6480 -2.6382 -1.5637 -1.5599 3.7482 3.7497 8.5955 8.5977 12.8142 12.8247 15.4991 15.5346 16.3916 16.4259 20.1053 20.1410 21.6524 21.6653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3318 0.4726 ( 1028 PWs) bands (ev): -3.2430 -3.2291 -3.2077 -3.2001 -2.8178 -2.8010 -2.7461 -2.7408 -2.7103 -2.7046 0.6338 0.6356 4.3622 4.3658 9.0631 9.0694 10.9153 10.9263 13.0793 13.0915 14.9009 14.9116 18.6712 18.6842 19.6549 19.6647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3318 0.6318 ( 1028 PWs) bands (ev): -3.2530 -3.2424 -3.2162 -3.2114 -2.8443 -2.8262 -2.7361 -2.7279 -2.6403 -2.6360 1.9383 1.9394 5.4579 5.4657 6.9275 6.9337 9.9996 10.0053 14.3260 14.3521 15.5137 15.5377 18.7242 18.7466 18.9779 19.0033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3318 0.7911 ( 1031 PWs) bands (ev): -3.2657 -3.2543 -3.2206 -3.2143 -2.8572 -2.8385 -2.7308 -2.7208 -2.6066 -2.6031 2.7444 2.7465 5.8339 5.8408 7.0588 7.0944 7.7572 7.7899 15.7225 15.7839 16.6204 16.6942 18.6107 18.6919 19.3015 19.4171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3318 0.9504 ( 1028 PWs) bands (ev): -3.2535 -3.2428 -3.2160 -3.2110 -2.8443 -2.8257 -2.7364 -2.7281 -2.6403 -2.6359 1.9322 1.9331 5.4159 5.4234 6.9900 6.9955 9.8799 9.8851 14.5424 14.5679 15.7858 15.8106 18.5855 18.5964 18.9399 18.9477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3318 1.1097 ( 1027 PWs) bands (ev): -3.2420 -3.2278 -3.2082 -3.2001 -2.8160 -2.7990 -2.7480 -2.7425 -2.7103 -2.7043 0.6523 0.6540 4.2172 4.2207 9.1531 9.1586 11.0706 11.0801 13.3373 13.3488 14.7988 14.8089 18.4409 18.4549 19.5433 19.5547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3318-0.3239 ( 1035 PWs) bands (ev): -3.2626 -3.2492 -3.2194 -3.2169 -2.8295 -2.8170 -2.7575 -2.7537 -2.7013 -2.6929 -0.4185 -0.4161 3.7678 3.7701 8.9741 8.9785 11.7097 11.7584 12.4511 12.5035 17.3932 17.4241 18.9923 19.0273 20.7331 20.7462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3318-0.1646 ( 1033 PWs) bands (ev): -3.3070 -3.2939 -3.2788 -3.2720 -2.8444 -2.8343 -2.7593 -2.7566 -2.6384 -2.6342 -1.0853 -1.0823 3.9404 3.9423 7.2044 7.2060 10.9524 10.9584 15.4657 15.4808 18.2439 18.2650 21.4464 21.4666 22.5183 22.5234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3318-0.0053 ( 1032 PWs) bands (ev): -3.3342 -3.3232 -3.3086 -3.3037 -2.8508 -2.8413 -2.7520 -2.7499 -2.6108 -2.6084 -1.3071 -1.3035 4.3734 4.3751 6.1803 6.1809 10.6478 10.6514 17.7454 17.8066 18.3219 18.3903 21.5108 21.5132 22.5329 22.5409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3318 0.1540 ( 1031 PWs) bands (ev): -3.3093 -3.2965 -3.2801 -3.2734 -2.8457 -2.8356 -2.7590 -2.7564 -2.6375 -2.6342 -1.0970 -1.0941 4.1691 4.1710 6.9020 6.9034 10.9030 10.9087 15.4436 15.4580 18.4285 18.4499 21.5100 21.5228 22.6336 22.6441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3318 0.3133 ( 1034 PWs) bands (ev): -3.2651 -3.2524 -3.2201 -3.2172 -2.8317 -2.8189 -2.7571 -2.7533 -2.6996 -2.6921 -0.4409 -0.4386 3.9822 3.9846 8.6381 8.6420 11.6227 11.6685 12.3704 12.4200 17.6310 17.6631 19.2102 19.2464 20.9017 20.9142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3155 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4324 0.5948 ( 1035 PWs) bands (ev): -3.2591 -3.2459 -3.2180 -3.2127 -2.8475 -2.8326 -2.7356 -2.7305 -2.6391 -2.6365 2.1529 2.1546 5.7762 5.7917 6.4729 6.4881 10.5118 10.5233 13.0553 13.0955 13.7677 13.7960 18.8028 18.8133 20.1953 20.2204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4324 0.7541 ( 1028 PWs) bands (ev): -3.2699 -3.2583 -3.2204 -3.2146 -2.8560 -2.8404 -2.7312 -2.7232 -2.6072 -2.6045 2.6194 2.6216 5.5930 5.5981 7.4671 7.4942 8.5280 8.5519 14.2169 14.2457 15.7853 15.8246 18.3116 18.3603 18.6342 18.6880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4324 0.9134 ( 1032 PWs) bands (ev): -3.2628 -3.2512 -3.2148 -3.2083 -2.8440 -2.8273 -2.7375 -2.7304 -2.6396 -2.6358 1.7220 1.7236 5.8144 5.8217 7.1340 7.1459 9.8532 9.8641 13.8496 13.8667 16.2999 16.3172 18.2754 18.2943 19.1666 19.1942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4324 1.0727 ( 1028 PWs) bands (ev): -3.2547 -3.2405 -3.2050 -3.1972 -2.8203 -2.8034 -2.7503 -2.7445 -2.7065 -2.7009 0.7162 0.7179 4.1651 4.1687 9.2065 9.2165 10.6830 10.6994 13.7789 13.8075 14.6670 14.6910 18.5964 18.6134 19.8762 19.8939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4324 1.2320 ( 1030 PWs) bands (ev): -3.2792 -3.2659 -3.2146 -3.2136 -2.8353 -2.8224 -2.7570 -2.7540 -2.6999 -2.6912 -0.0506 -0.0481 3.1863 3.1887 9.2967 9.3030 11.1205 11.1518 12.4917 12.5233 17.4932 17.5184 19.5081 19.5401 20.3476 20.3653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4324-0.2016 ( 1038 PWs) bands (ev): -3.3328 -3.3218 -3.2741 -3.2690 -2.8463 -2.8359 -2.7589 -2.7567 -2.6362 -2.6311 -0.5329 -0.5299 2.9976 2.9995 7.8511 7.8538 9.7994 9.8064 15.3411 15.3516 19.0905 19.1064 21.3454 21.3683 22.4882 22.5069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4324-0.0423 ( 1028 PWs) bands (ev): -3.3734 -3.3640 -3.3085 -3.3039 -2.8506 -2.8417 -2.7502 -2.7486 -2.6062 -2.6049 -0.6888 -0.6858 3.5002 3.5021 6.5367 6.5379 9.1633 9.1671 17.5532 17.5660 19.6094 19.6292 22.1212 22.1913 22.6788 22.7760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4324 0.1170 ( 1025 PWs) bands (ev): -3.3591 -3.3494 -3.2795 -3.2754 -2.8498 -2.8396 -2.7586 -2.7564 -2.6296 -2.6293 -0.4962 -0.4937 4.3058 4.3080 5.9883 5.9889 9.2220 9.2264 15.1241 15.1307 20.4566 20.4817 22.6069 22.6087 23.3516 23.3769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4324 0.2763 ( 1027 PWs) bands (ev): -3.3055 -3.2955 -3.2193 -3.2164 -2.8447 -2.8301 -2.7597 -2.7556 -2.6870 -2.6836 0.0717 0.0736 4.5280 4.5309 7.1233 7.1257 9.8787 9.8928 11.8468 11.8612 19.4630 19.4936 21.3124 21.3548 21.5099 21.5511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4324 0.4356 ( 1034 PWs) bands (ev): -3.2637 -3.2516 -3.2029 -3.1992 -2.8350 -2.8180 -2.7375 -2.7338 -2.7083 -2.7032 1.0132 1.0149 4.8597 4.8643 8.3817 8.3872 9.6315 9.6428 11.2529 11.2657 15.9168 15.9256 19.9428 19.9499 21.1377 21.1561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4726-0.5057 ( 1034 PWs) bands (ev): -3.2696 -3.2587 -3.2205 -3.2166 -2.8545 -2.8427 -2.7325 -2.7272 -2.6116 -2.6105 2.3722 2.3746 5.6474 5.6490 8.0036 8.0217 9.6383 9.6591 12.8510 12.8776 14.4484 14.4706 17.4512 17.4706 17.9038 17.9250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4726-0.3464 ( 1028 PWs) bands (ev): -3.2676 -3.2575 -3.2124 -3.2074 -2.8411 -2.8284 -2.7387 -2.7333 -2.6422 -2.6396 1.2312 1.2336 6.6725 6.6828 7.6946 7.7196 9.9752 9.9976 12.9906 13.0097 16.2762 16.2968 17.3417 17.3650 18.6191 18.6538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4726-0.1871 ( 1026 PWs) bands (ev): -3.2639 -3.2532 -3.2017 -3.1955 -2.8228 -2.8098 -2.7502 -2.7454 -2.7026 -2.6983 0.2602 0.2623 5.0590 5.0621 9.4084 9.4479 10.0593 10.1055 14.0484 14.0706 15.5481 15.5657 17.8325 17.8454 19.7761 19.7845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4726-0.0278 ( 1032 PWs) bands (ev): -3.2901 -3.2795 -3.2109 -3.2095 -2.8413 -2.8309 -2.7523 -2.7502 -2.6997 -2.6922 -0.3026 -0.3002 3.6495 3.6517 8.7209 8.7257 11.6431 11.6720 12.9739 13.0083 17.4517 17.4862 19.0838 19.1168 20.8110 20.8215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4726 0.1315 ( 1031 PWs) bands (ev): -3.3465 -3.3384 -3.2680 -3.2628 -2.8491 -2.8396 -2.7576 -2.7561 -2.6362 -2.6313 -0.4655 -0.4626 2.9150 2.9168 7.6600 7.6624 10.0579 10.0646 15.3825 15.3946 19.2786 19.2994 21.1977 21.2222 22.3736 22.3941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4726-1.3021 ( 1030 PWs) bands (ev): -3.3950 -3.3881 -3.3052 -3.3001 -2.8501 -2.8421 -2.7494 -2.7482 -2.6045 -2.6035 -0.3175 -0.3148 2.9390 2.9409 6.9135 6.9156 8.5441 8.5490 17.4783 17.4905 20.3572 20.3893 21.8553 21.9348 22.5344 22.6063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4726-1.1428 ( 1027 PWs) bands (ev): -3.3929 -3.3856 -3.2772 -3.2744 -2.8482 -2.8394 -2.7587 -2.7570 -2.6265 -2.6249 0.0461 0.0482 3.7141 3.7165 6.3542 6.3561 7.9829 7.9879 14.9537 14.9583 21.5908 21.6201 23.2252 23.2959 23.6047 23.6884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4726-0.9835 ( 1026 PWs) bands (ev): -3.3404 -3.3332 -3.2180 -3.2159 -2.8461 -2.8336 -2.7644 -2.7603 -2.6789 -2.6769 0.6372 0.6388 4.8610 4.8644 6.3708 6.3715 8.3536 8.3617 11.5405 11.5468 20.7812 20.8090 21.8791 21.8799 23.2145 23.2537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4726-0.8242 ( 1032 PWs) bands (ev): -3.2831 -3.2751 -3.2001 -3.1987 -2.8456 -2.8312 -2.7329 -2.7305 -2.7076 -2.7034 1.4976 1.4989 5.5244 5.5308 7.6908 7.6977 8.6488 8.6767 9.5605 9.5838 17.4686 17.4764 19.7396 19.7426 22.6356 22.6541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4726-0.6650 ( 1037 PWs) bands (ev): -3.2622 -3.2499 -3.2195 -3.2148 -2.8527 -2.8405 -2.7347 -2.7321 -2.6421 -2.6403 2.4432 2.4450 5.8963 5.9096 6.6592 6.6738 9.8432 9.8549 11.5752 11.5884 14.1107 14.1150 18.3543 18.3588 19.9465 19.9563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3721-0.3834 ( 1025 PWs) bands (ev): -3.2636 -3.2545 -3.2110 -3.2082 -2.8360 -2.8269 -2.7412 -2.7377 -2.6511 -2.6506 0.7654 0.7679 7.4258 7.4335 8.8193 8.8528 10.1718 10.2121 12.2785 12.3021 15.5525 15.5704 16.4844 16.4970 17.6113 17.6364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3721-0.2241 ( 1032 PWs) bands (ev): -3.2656 -3.2587 -3.1993 -3.1960 -2.8218 -2.8140 -2.7505 -2.7474 -2.7023 -2.7003 -0.2894 -0.2869 6.4266 6.4299 9.4059 9.4522 9.9324 9.9824 14.1597 14.1689 16.4021 16.4167 17.3612 17.3827 18.5240 18.5447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3721-0.0648 ( 1029 PWs) bands (ev): -3.2934 -3.2875 -3.2074 -3.2059 -2.8450 -2.8394 -2.7470 -2.7454 -2.7004 -2.6955 -0.8669 -0.8652 4.8074 4.8095 8.0801 8.0834 12.2877 12.3059 14.0373 14.0679 17.1462 17.1886 18.5634 18.5987 20.5104 20.5163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3721 0.0945 ( 1026 PWs) bands (ev): -3.3478 -3.3431 -3.2602 -3.2534 -2.8539 -2.8463 -2.7557 -2.7549 -2.6387 -2.6350 -0.9497 -0.9470 3.7554 3.7571 6.9668 6.9684 11.3895 11.3960 15.6018 15.6211 18.5050 18.5346 21.3587 21.3957 22.2928 22.3132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3721 0.2537 ( 1028 PWs) bands (ev): -3.3953 -3.3913 -3.2997 -3.2927 -2.8528 -2.8453 -2.7495 -2.7487 -2.6065 -2.6051 -0.5784 -0.5757 3.3337 3.3354 6.3120 6.3133 9.5433 9.5471 17.5715 17.5923 20.1365 20.1932 21.7198 21.7823 22.5105 22.5375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3721-1.1798 ( 1028 PWs) bands (ev): -3.4018 -3.3968 -3.2739 -3.2714 -2.8495 -2.8415 -2.7577 -2.7568 -2.6267 -2.6250 0.1162 0.1181 3.6156 3.6181 6.1638 6.1657 8.2362 8.2410 14.9761 14.9820 21.7695 21.8100 23.1806 23.2647 23.5821 23.6402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3721-1.0205 ( 1024 PWs) bands (ev): -3.3587 -3.3530 -3.2163 -3.2151 -2.8455 -2.8355 -2.7656 -2.7625 -2.6762 -2.6743 0.9641 0.9653 4.6635 4.6675 6.4903 6.4950 7.6404 7.6492 11.4580 11.4628 20.8766 20.8925 22.9081 22.9174 23.7502 23.7769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3721-0.8612 ( 1037 PWs) bands (ev): -3.2968 -3.2927 -3.1984 -3.1981 -2.8475 -2.8391 -2.7335 -2.7318 -2.7054 -2.7032 1.9010 1.9019 6.0973 6.1060 7.2971 7.3009 7.9556 7.9929 8.5363 8.5662 18.7097 18.7167 19.8419 19.8430 22.1495 22.1585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3721-0.7020 ( 1040 PWs) bands (ev): -3.2608 -3.2535 -3.2203 -3.2168 -2.8553 -2.8475 -2.7346 -2.7336 -2.6475 -2.6460 2.6947 2.6959 5.8981 5.9026 7.4664 7.4743 8.8846 8.8949 9.9830 9.9896 15.5564 15.5593 17.8483 17.8505 19.5307 19.5354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3721-0.5427 ( 1037 PWs) bands (ev): -3.2622 -3.2516 -3.2234 -3.2191 -2.8523 -2.8437 -2.7349 -2.7323 -2.6212 -2.6205 2.1170 2.1190 5.9647 5.9652 8.7351 8.7508 10.1134 10.1387 12.3619 12.4063 13.1872 13.2151 16.8970 16.9045 17.2314 17.2418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4627 0.0319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2715-0.2611 ( 1018 PWs) bands (ev): -3.2584 -3.2506 -3.1984 -3.1980 -2.8193 -2.8097 -2.7520 -2.7509 -2.7090 -2.7081 -0.7188 -0.7160 7.8030 7.8065 9.3380 9.3431 10.3920 10.3978 14.0330 14.0557 15.6052 15.6508 17.4732 17.4795 18.4322 18.4565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2715-0.1018 ( 1024 PWs) bands (ev): -3.2900 -3.2857 -3.2044 -3.2034 -2.8454 -2.8412 -2.7448 -2.7440 -2.7009 -2.7001 -1.3855 -1.3839 6.0139 6.0154 7.9500 7.9508 12.8630 12.8677 14.9567 14.9573 16.6375 16.6451 18.5273 18.5315 19.0483 19.0514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2715 0.0575 ( 1030 PWs) bands (ev): -3.3415 -3.3371 -3.2487 -3.2402 -2.8564 -2.8526 -2.7545 -2.7543 -2.6433 -2.6406 -1.5315 -1.5293 4.7706 4.7718 6.7644 6.7650 13.0395 13.0490 15.9580 16.0026 17.1772 17.2222 20.2676 20.2705 21.9768 21.9965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2715 0.2167 ( 1030 PWs) bands (ev): -3.3798 -3.3762 -3.2895 -3.2791 -2.8569 -2.8501 -2.7505 -2.7499 -2.6114 -2.6088 -1.1691 -1.1659 4.1188 4.1202 6.0125 6.0130 11.1275 11.1313 17.7906 17.8476 18.8137 18.8887 21.5510 21.5534 22.1229 22.1557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2715 0.3760 ( 1034 PWs) bands (ev): -3.3855 -3.3831 -3.2691 -3.2654 -2.8543 -2.8462 -2.7559 -2.7558 -2.6300 -2.6297 -0.3565 -0.3544 4.0790 4.0812 5.7772 5.7777 9.6209 9.6255 15.1950 15.2046 20.7704 20.8119 22.7372 22.7580 22.9623 23.0127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2715-1.0575 ( 1029 PWs) bands (ev): -3.3559 -3.3498 -3.2144 -3.2136 -2.8498 -2.8386 -2.7615 -2.7588 -2.6787 -2.6767 0.7537 0.7549 4.7399 4.7437 6.0814 6.0822 8.6462 8.6553 11.6167 11.6247 20.4220 20.4426 22.7888 22.7909 22.9374 22.9636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2715-0.8982 ( 1034 PWs) bands (ev): -3.3031 -3.2974 -3.1984 -3.1966 -2.8485 -2.8397 -2.7346 -2.7326 -2.7040 -2.7018 1.9496 1.9502 6.2117 6.2238 6.8998 6.9042 7.8440 7.8719 8.9111 8.9290 18.3761 18.3825 20.9444 20.9487 21.1752 21.1810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2715-0.7390 ( 1037 PWs) bands (ev): -3.2590 -3.2575 -3.2191 -3.2182 -2.8536 -2.8524 -2.7348 -2.7347 -2.6495 -2.6492 2.7992 2.7994 5.9817 5.9824 8.1060 8.1077 8.6123 8.6161 8.9044 8.9073 16.5262 16.5274 17.5623 17.5635 19.1456 19.1463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2715-0.5797 ( 1036 PWs) bands (ev): -3.2498 -3.2401 -3.2298 -3.2234 -2.8486 -2.8443 -2.7369 -2.7364 -2.6299 -2.6292 1.9581 1.9591 6.2775 6.2781 9.4911 9.4982 9.9006 9.9103 11.5056 11.5192 13.7017 13.7054 16.0460 16.0488 17.1744 17.1751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2715-0.4204 ( 1030 PWs) bands (ev): -3.2516 -3.2415 -3.2132 -3.2097 -2.8291 -2.8215 -2.7446 -2.7430 -2.6656 -2.6644 0.4481 0.4501 7.9765 7.9817 10.0742 10.1064 10.3167 10.3506 12.0788 12.0945 14.4943 14.5081 16.2630 16.2830 16.3300 16.3511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1709-0.1388 ( 1032 PWs) bands (ev): -3.2809 -3.2716 -3.2032 -3.2014 -2.8425 -2.8294 -2.7484 -2.7467 -2.7046 -2.7000 -1.7438 -1.7392 6.4216 6.4230 9.0215 9.0252 13.3200 13.3702 13.8010 13.8747 17.1782 17.2445 18.0930 18.1008 18.9950 19.0333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1709 0.0204 ( 1037 PWs) bands (ev): -3.3319 -3.3237 -3.2319 -3.2239 -2.8522 -2.8473 -2.7559 -2.7549 -2.6514 -2.6445 -1.9961 -1.9927 5.0299 5.0308 7.8342 7.8357 14.4039 14.4085 15.6100 15.6150 16.5733 16.5875 19.1235 19.1324 21.4813 21.5331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1709 0.1797 ( 1036 PWs) bands (ev): -3.3595 -3.3517 -3.2689 -3.2562 -2.8541 -2.8492 -2.7519 -2.7516 -2.6177 -2.6125 -1.7296 -1.7254 4.2046 4.2056 7.0170 7.0182 12.9618 12.9670 16.7091 16.7326 18.2253 18.2567 20.3101 20.3237 22.2187 22.2716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1709 0.3390 ( 1029 PWs) bands (ev): -3.3525 -3.3489 -3.2605 -3.2539 -2.8553 -2.8479 -2.7553 -2.7548 -2.6378 -2.6349 -0.9550 -0.9524 3.9645 3.9662 6.6769 6.6783 11.3468 11.3531 15.5823 15.6009 18.6912 18.7216 21.5045 21.5348 22.3462 22.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1709 0.4983 ( 1026 PWs) bands (ev): -3.3328 -3.3252 -3.2123 -3.2115 -2.8525 -2.8402 -2.7551 -2.7529 -2.6864 -2.6832 0.2219 0.2235 4.3580 4.3610 6.8451 6.8475 10.1204 10.1354 12.0487 12.0652 19.2664 19.2947 21.3453 21.3744 22.2051 22.2095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1709-0.9353 ( 1034 PWs) bands (ev): -3.2987 -3.2891 -3.1988 -3.1959 -2.8482 -2.8338 -2.7362 -2.7330 -2.7034 -2.6996 1.6071 1.6082 5.4880 5.4952 7.4620 7.4733 8.2680 8.2894 10.1617 10.1741 17.1812 17.1890 20.7033 20.7074 21.5687 21.5819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1709-0.7760 ( 1038 PWs) bands (ev): -3.2649 -3.2561 -3.2194 -3.2152 -2.8557 -2.8477 -2.7350 -2.7340 -2.6472 -2.6456 2.7155 2.7165 5.9407 5.9459 7.4089 7.4173 8.6986 8.7073 10.1750 10.1797 15.4395 15.4425 18.2858 18.2887 19.1445 19.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1709-0.6167 ( 1034 PWs) bands (ev): -3.2414 -3.2382 -3.2313 -3.2266 -2.8479 -2.8440 -2.7361 -2.7358 -2.6304 -2.6299 1.9421 1.9431 6.2339 6.2349 9.3842 9.3903 10.5450 10.5577 10.9925 11.0041 14.0910 14.0917 15.2470 15.2476 17.7057 17.7081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1709-0.4574 ( 1033 PWs) bands (ev): -3.2366 -3.2273 -3.2189 -3.2128 -2.8235 -2.8170 -2.7450 -2.7434 -2.6749 -2.6737 0.3204 0.3219 8.1130 8.1164 10.1696 10.1929 11.1176 11.1620 12.7018 12.7722 13.3278 13.3728 15.0056 15.0175 16.9561 16.9612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1709-0.2981 ( 1025 PWs) bands (ev): -3.2434 -3.2328 -3.2022 -3.1996 -2.8130 -2.7975 -2.7549 -2.7527 -2.7212 -2.7186 -0.9636 -0.9604 8.2756 8.2792 10.2142 10.2746 10.7497 10.8154 13.2344 13.2574 15.0227 15.0642 17.2639 17.2877 18.3186 18.3464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0704-0.0166 ( 1036 PWs) bands (ev): -3.3192 -3.3094 -3.2129 -3.2086 -2.8331 -2.8174 -2.7623 -2.7589 -2.6621 -2.6453 -2.2832 -2.2718 4.9699 4.9706 9.5041 9.5070 12.8913 12.8939 16.3978 16.4607 17.4394 17.5170 18.3507 18.3738 19.9954 20.0123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0704 0.1427 ( 1041 PWs) bands (ev): -3.3420 -3.3334 -3.2350 -3.2259 -2.8332 -2.8269 -2.7540 -2.7529 -2.6227 -2.6138 -2.1428 -2.1354 4.0089 4.0093 8.7544 8.7561 14.0277 14.0296 15.3767 15.3822 18.4909 18.5811 18.9850 19.0784 20.8016 20.8141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0704 0.3020 ( 1030 PWs) bands (ev): -3.3198 -3.3120 -3.2421 -3.2339 -2.8416 -2.8356 -2.7570 -2.7553 -2.6475 -2.6391 -1.4536 -1.4498 3.6210 3.6222 8.3481 8.3502 13.2519 13.2639 15.9410 16.0393 16.3249 16.4205 19.8123 19.8458 21.5139 21.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0704 0.4613 ( 1031 PWs) bands (ev): -3.2969 -3.2872 -3.2101 -3.2090 -2.8446 -2.8341 -2.7513 -2.7494 -2.6979 -2.6914 -0.3102 -0.3081 3.8467 3.8490 8.3714 8.3756 11.5688 11.5957 12.9149 12.9475 17.6762 17.7123 19.2654 19.3001 21.1655 21.1755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0704 0.6206 ( 1032 PWs) bands (ev): -3.2830 -3.2706 -3.1999 -3.1957 -2.8396 -2.8229 -2.7414 -2.7368 -2.7029 -2.6985 1.1294 1.1310 4.7735 4.7782 8.3997 8.4157 9.0972 9.1177 11.8258 11.8372 15.7522 15.7623 20.7014 20.7135 20.9088 20.9290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0704-0.8130 ( 1037 PWs) bands (ev): -3.2675 -3.2550 -3.2177 -3.2130 -2.8533 -2.8409 -2.7353 -2.7328 -2.6416 -2.6398 2.4754 2.4771 5.9818 6.0007 6.5322 6.5523 9.6942 9.7044 11.7599 11.7718 14.0275 14.0321 18.7608 18.7692 19.5233 19.5371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0704-0.6537 ( 1034 PWs) bands (ev): -3.2515 -3.2423 -3.2268 -3.2212 -2.8511 -2.8427 -2.7331 -2.7304 -2.6223 -2.6217 2.0714 2.0734 5.8770 5.8782 8.8493 8.8636 10.4816 10.5126 12.1434 12.1878 13.3321 13.3544 15.7321 15.7356 18.2439 18.2488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0704-0.4944 ( 1038 PWs) bands (ev): -3.2290 -3.2260 -3.2215 -3.2135 -2.8253 -2.8185 -2.7384 -2.7368 -2.6712 -2.6700 0.3954 0.3973 7.7059 7.7106 10.0570 10.0693 11.4803 11.5019 12.1445 12.1688 14.1796 14.2026 14.3850 14.4059 17.9811 17.9890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0704-0.3351 ( 1036 PWs) bands (ev): -3.2263 -3.2175 -3.2075 -3.2033 -2.8033 -2.7875 -2.7516 -2.7471 -2.7309 -2.7270 -1.0008 -0.9976 8.1894 8.1929 10.4227 10.4798 11.0595 11.1286 12.7656 12.7753 15.3911 15.4193 16.7843 16.8068 18.5263 18.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0704-0.1758 ( 1033 PWs) bands (ev): -3.2645 -3.2534 -3.2038 -3.2007 -2.8287 -2.8097 -2.7560 -2.7518 -2.7065 -2.6985 -1.9031 -1.8956 6.4553 6.4567 10.2444 10.2535 12.4339 12.4382 13.6241 13.6521 17.4184 17.4807 17.8528 17.8750 19.7941 19.8948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0043 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0453 0.1586 ( 1038 PWs) bands (ev): -3.3174 -3.3154 -3.2140 -3.2130 -2.7893 -2.7887 -2.7554 -2.7530 -2.6134 -2.6121 -1.5566 -1.5551 2.1958 2.1960 11.1691 11.1714 13.8573 13.8605 14.6608 14.6704 15.8779 15.8848 18.5063 18.5139 23.1264 23.1353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0453 0.3179 ( 1034 PWs) bands (ev): -3.2879 -3.2838 -3.2204 -3.2153 -2.7985 -2.7936 -2.7683 -2.7613 -2.6541 -2.6380 -1.1194 -1.1168 2.1657 2.1668 11.0950 11.0985 13.6854 13.7058 15.0132 15.0239 15.9494 16.0431 16.6421 16.7189 20.5363 20.5413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0453 0.4772 ( 1035 PWs) bands (ev): -3.2451 -3.2322 -3.2154 -3.2126 -2.8115 -2.8029 -2.7611 -2.7572 -2.7118 -2.6980 -0.3865 -0.3841 2.9326 2.9348 10.7439 10.7504 12.3743 12.4116 13.5256 13.5707 16.0495 16.0744 17.7600 17.7947 18.4918 18.5167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2576 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0453 0.6364 ( 1026 PWs) bands (ev): -3.2416 -3.2280 -3.2075 -3.2001 -2.8172 -2.8007 -2.7453 -2.7400 -2.7108 -2.7050 0.5673 0.5691 4.4699 4.4734 9.0704 9.0781 10.8980 10.9116 13.1017 13.1154 14.9723 14.9833 18.5492 18.5613 19.5726 19.5809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0453 0.7957 ( 1033 PWs) bands (ev): -3.2432 -3.2349 -3.2197 -3.2164 -2.8424 -2.8308 -2.7317 -2.7270 -2.6402 -2.6372 1.7239 1.7252 5.8737 5.8809 7.3071 7.3175 10.6956 10.7129 12.3386 12.3587 14.8488 14.8573 16.9226 16.9335 19.8272 19.8465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8268 0.5214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0453-0.6378 ( 1032 PWs) bands (ev): -3.2444 -3.2415 -3.2249 -3.2219 -2.8480 -2.8427 -2.7238 -2.7212 -2.6086 -2.6075 2.2723 2.2735 5.0503 5.0516 9.4180 9.4409 10.3181 10.3531 11.8604 11.8853 13.7721 13.7884 16.4663 16.4763 18.8665 18.8759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0453-0.4785 ( 1036 PWs) bands (ev): -3.2320 -3.2307 -3.2185 -3.2175 -2.8316 -2.8296 -2.7278 -2.7264 -2.6449 -2.6438 1.0487 1.0501 6.3747 6.3787 8.9379 8.9451 10.4891 10.4988 12.2185 12.2274 14.6867 14.6915 17.1735 17.1864 17.8520 17.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0453-0.3193 ( 1030 PWs) bands (ev): -3.2242 -3.2182 -3.2091 -3.2044 -2.8067 -2.7982 -2.7408 -2.7360 -2.7150 -2.7112 -0.2378 -0.2356 6.0896 6.0933 9.3154 9.3375 10.3874 10.4148 13.8053 13.8185 16.2510 16.2689 17.2052 17.2249 18.0362 18.0485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0453-0.1600 ( 1034 PWs) bands (ev): -3.2354 -3.2256 -3.2174 -3.2133 -2.8074 -2.7990 -2.7599 -2.7548 -2.7119 -2.6992 -1.1132 -1.1095 4.3089 4.3108 9.9820 9.9901 12.8850 12.9134 14.1552 14.1846 15.5878 15.5976 17.7738 17.7999 19.6368 19.6521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0453-0.0007 ( 1034 PWs) bands (ev): -3.2877 -3.2834 -3.2166 -3.2120 -2.7931 -2.7886 -2.7724 -2.7632 -2.6563 -2.6391 -1.5542 -1.5501 2.9405 2.9416 10.6586 10.6626 13.8904 13.8988 14.5196 14.5295 16.3135 16.3652 17.6410 17.6933 20.7607 20.7741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1458 0.2809 ( 1036 PWs) bands (ev): -3.2864 -3.2829 -3.2201 -3.2151 -2.7963 -2.7918 -2.7696 -2.7620 -2.6544 -2.6380 -1.1281 -1.1255 2.1744 2.1755 11.1556 11.1590 13.6247 13.6440 14.8540 14.8592 16.0108 16.1021 16.7349 16.8136 20.5477 20.5545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1458 0.4402 ( 1037 PWs) bands (ev): -3.2326 -3.2249 -3.2149 -3.2079 -2.7957 -2.7871 -2.7687 -2.7620 -2.7182 -2.7009 -0.5019 -0.4998 2.7928 2.7948 11.7698 11.7830 12.7203 12.7418 14.9752 14.9825 15.6399 15.6659 16.0947 16.1176 17.2137 17.2229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1458 0.5994 ( 1028 PWs) bands (ev): -3.2263 -3.2213 -3.2090 -3.2036 -2.8066 -2.7889 -2.7510 -2.7452 -2.7143 -2.7069 0.3812 0.3832 4.2006 4.2037 9.6669 9.6779 11.5073 11.5277 14.3935 14.4153 15.9723 15.9798 16.2832 16.2972 18.2563 18.2644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1458 0.7587 ( 1031 PWs) bands (ev): -3.2438 -3.2371 -3.2160 -3.2132 -2.8410 -2.8254 -2.7335 -2.7258 -2.6426 -2.6383 1.5098 1.5117 5.9717 5.9792 7.3355 7.3486 10.2688 10.2816 13.5917 13.6108 16.2015 16.2323 17.6413 17.6732 17.9162 17.9452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1458 0.9180 ( 1034 PWs) bands (ev): -3.2495 -3.2435 -3.2234 -3.2199 -2.8512 -2.8407 -2.7258 -2.7199 -2.6080 -2.6054 2.3838 2.3853 5.1232 5.1260 8.8096 8.8616 9.2885 9.3419 13.1599 13.1932 14.4741 14.5158 17.2494 17.2783 18.3045 18.3209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1458-0.5156 ( 1033 PWs) bands (ev): -3.2356 -3.2323 -3.2214 -3.2181 -2.8381 -2.8319 -2.7288 -2.7265 -2.6403 -2.6382 1.4644 1.4652 5.9825 5.9868 8.2060 8.2144 10.2614 10.2733 12.3157 12.3262 15.1366 15.1493 16.0194 16.0349 19.3604 19.3775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9626 0.9224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1458-0.3563 ( 1032 PWs) bands (ev): -3.2355 -3.2317 -3.2045 -3.2036 -2.8194 -2.8088 -2.7347 -2.7319 -2.7113 -2.7070 0.1534 0.1538 6.1518 6.1562 8.5110 8.5158 9.4786 9.4883 13.0446 13.0581 16.3670 16.3896 17.6571 17.6604 19.3043 19.3277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1458-0.1970 ( 1034 PWs) bands (ev): -3.2536 -3.2428 -3.2218 -3.2185 -2.8275 -2.8170 -2.7553 -2.7515 -2.7006 -2.6944 -0.7878 -0.7858 4.6469 4.6493 8.2762 8.2795 12.2222 12.3071 12.6158 12.7076 17.3898 17.4229 19.0580 19.0946 20.5144 20.5270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1458-0.0377 ( 1042 PWs) bands (ev): -3.2883 -3.2831 -3.2493 -3.2455 -2.8259 -2.8182 -2.7622 -2.7584 -2.6468 -2.6369 -1.3037 -1.3001 3.2158 3.2174 8.9130 8.9154 12.2418 12.2515 15.6261 15.6589 16.5323 16.5657 19.8531 19.8901 21.5958 21.6170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1458 0.1216 ( 1040 PWs) bands (ev): -3.3165 -3.3157 -3.2375 -3.2324 -2.8108 -2.8066 -2.7550 -2.7516 -2.6149 -2.6103 -1.4199 -1.4167 2.3448 2.3457 10.0012 10.0039 12.5947 12.6029 15.2957 15.2992 17.8860 18.0235 18.3470 18.4865 22.7795 22.7979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2464 0.4031 ( 1031 PWs) bands (ev): -3.2511 -3.2386 -3.2135 -3.2100 -2.8155 -2.8070 -2.7589 -2.7557 -2.7112 -2.6978 -0.3613 -0.3589 2.9084 2.9106 10.6668 10.6761 12.2984 12.3341 13.7290 13.7720 16.1374 16.1654 17.9103 17.9295 18.2397 18.2484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.8691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2464 0.5624 ( 1024 PWs) bands (ev): -3.2384 -3.2264 -3.2084 -3.1991 -2.8100 -2.7922 -2.7526 -2.7471 -2.7111 -2.7043 0.4176 0.4196 4.1716 4.1747 9.7228 9.7376 11.2480 11.2730 14.4639 14.4946 15.9165 15.9376 16.7415 16.7522 18.1901 18.1986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2464 0.7217 ( 1032 PWs) bands (ev): -3.2528 -3.2429 -3.2149 -3.2095 -2.8422 -2.8246 -2.7361 -2.7276 -2.6430 -2.6386 1.4755 1.4777 5.9777 5.9837 7.4932 7.5087 9.7090 9.7230 14.7652 14.8003 16.0971 16.1279 17.5402 17.6055 18.8750 18.9529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2464 0.8810 ( 1032 PWs) bands (ev): -3.2588 -3.2488 -3.2220 -3.2173 -2.8544 -2.8400 -2.7293 -2.7216 -2.6090 -2.6062 2.4771 2.4794 5.4522 5.4563 7.8659 7.8912 8.9434 8.9672 14.1838 14.2431 15.0221 15.0950 17.0180 17.0407 19.3206 19.3396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2464 1.0403 ( 1035 PWs) bands (ev): -3.2470 -3.2367 -3.2209 -3.2168 -2.8453 -2.8333 -2.7324 -2.7284 -2.6400 -2.6374 1.9463 1.9476 5.7909 5.7989 7.0826 7.0926 10.5580 10.5731 12.2826 12.3021 14.2913 14.2967 17.2095 17.2158 20.6629 20.6842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2464-0.3933 ( 1035 PWs) bands (ev): -3.2534 -3.2458 -3.2030 -3.2014 -2.8324 -2.8174 -2.7333 -2.7305 -2.7101 -2.7049 0.6951 0.6961 5.6545 5.6593 8.1769 8.1842 9.1757 9.1891 11.6557 11.6676 16.5196 16.5325 18.5543 18.5582 20.8935 20.9149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2464-0.2340 ( 1030 PWs) bands (ev): -3.2882 -3.2786 -3.2206 -3.2173 -2.8420 -2.8279 -2.7574 -2.7533 -2.6897 -2.6873 -0.2712 -0.2696 4.9606 4.9634 6.9596 6.9606 10.6917 10.7125 11.9962 12.0192 19.2394 19.2834 20.6673 20.7054 20.8630 20.8992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2464-0.0747 ( 1032 PWs) bands (ev): -3.3232 -3.3111 -3.2784 -3.2726 -2.8467 -2.8362 -2.7590 -2.7565 -2.6360 -2.6323 -0.8311 -0.8282 3.7005 3.7024 7.1621 7.1637 10.2873 10.2930 15.3597 15.3711 18.8742 18.8939 21.7615 21.7838 22.7069 22.7141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2464 0.0846 ( 1037 PWs) bands (ev): -3.3315 -3.3235 -3.2920 -3.2847 -2.8421 -2.8336 -2.7521 -2.7500 -2.6112 -2.6081 -1.0161 -1.0126 2.7398 2.7412 8.1522 8.1543 10.4780 10.4835 17.6704 17.7272 17.9031 17.9634 20.5992 20.6224 22.4039 22.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2464 0.2439 ( 1034 PWs) bands (ev): -3.2979 -3.2898 -3.2535 -3.2474 -2.8298 -2.8214 -2.7608 -2.7578 -2.6453 -2.6354 -0.8508 -0.8475 2.4357 2.4372 9.4382 9.4420 11.4445 11.4553 15.7181 15.7389 17.0824 17.0925 19.0931 19.1192 21.3745 21.3903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3469 0.5254 ( 1028 PWs) bands (ev): -3.2613 -3.2480 -3.2033 -3.1963 -2.8237 -2.8077 -2.7494 -2.7438 -2.7046 -2.6996 0.6667 0.6685 4.3914 4.3949 9.1544 9.1697 10.3239 10.3455 13.7197 13.7465 14.8067 14.8299 18.7312 18.7460 20.2792 20.2974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3469 0.6847 ( 1027 PWs) bands (ev): -3.2669 -3.2558 -3.2138 -3.2076 -2.8436 -2.8285 -2.7378 -2.7316 -2.6393 -2.6358 1.6245 1.6263 6.0608 6.0692 7.1759 7.1914 9.9336 9.9473 13.3879 13.4042 16.2926 16.3103 18.1777 18.1913 18.9265 18.9482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3469 0.8440 ( 1034 PWs) bands (ev): -3.2726 -3.2612 -3.2201 -3.2148 -2.8557 -2.8415 -2.7317 -2.7247 -2.6076 -2.6054 2.5701 2.5723 5.5513 5.5552 7.6411 7.6654 8.8403 8.8627 13.6161 13.6386 15.5450 15.5759 17.8844 17.9105 18.6483 18.6723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3469 1.0033 ( 1035 PWs) bands (ev): -3.2628 -3.2494 -3.2178 -3.2128 -2.8492 -2.8351 -2.7357 -2.7316 -2.6393 -2.6370 2.2532 2.2550 5.8966 5.9201 6.3532 6.3767 10.3817 10.3936 12.8142 12.8517 13.5242 13.5498 18.9040 18.9151 19.9618 19.9823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3469 1.1626 ( 1035 PWs) bands (ev): -3.2722 -3.2606 -3.2017 -3.1989 -2.8398 -2.8230 -2.7361 -2.7328 -2.7077 -2.7027 1.2042 1.2059 4.9611 4.9661 8.1888 8.1941 9.2995 9.3139 10.6731 10.6878 16.3089 16.3169 20.1191 20.1250 21.8314 21.8514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3469-0.2710 ( 1026 PWs) bands (ev): -3.3207 -3.3116 -3.2186 -3.2161 -2.8462 -2.8320 -2.7616 -2.7574 -2.6835 -2.6807 0.3164 0.3182 4.5874 4.5906 6.8472 6.8494 9.2245 9.2356 11.7099 11.7201 19.9590 19.9864 21.7069 21.7197 22.1425 22.1836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3469-0.1117 ( 1028 PWs) bands (ev): -3.3781 -3.3696 -3.2789 -3.2754 -2.8491 -2.8396 -2.7587 -2.7567 -2.6274 -2.6269 -0.2336 -0.2313 4.2178 4.2201 5.8869 5.8876 8.5782 8.5824 15.0164 15.0215 21.1635 21.1922 23.0191 23.0311 23.5555 23.5919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3469 0.0476 ( 1029 PWs) bands (ev): -3.3912 -3.3829 -3.3082 -3.3041 -2.8503 -2.8418 -2.7495 -2.7482 -2.6044 -2.6035 -0.4485 -0.4457 3.3642 3.3661 6.5088 6.5101 8.5863 8.5903 17.4658 17.4752 20.1797 20.1985 22.1484 22.2113 22.9174 22.9997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3469 0.2069 ( 1035 PWs) bands (ev): -3.3468 -3.3371 -3.2736 -3.2690 -2.8480 -2.8378 -2.7585 -2.7566 -2.6345 -2.6299 -0.3645 -0.3617 2.9522 2.9541 7.6941 7.6971 9.4059 9.4131 15.2708 15.2801 19.6170 19.6328 21.5877 21.6012 22.6282 22.6452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3469 0.3661 ( 1034 PWs) bands (ev): -3.2891 -3.2766 -3.2137 -3.2127 -2.8398 -2.8268 -2.7560 -2.7534 -2.6977 -2.6899 0.0038 0.0063 3.2821 3.2845 8.9492 8.9550 10.9588 10.9865 12.4466 12.4749 17.7266 17.7517 19.8200 19.8512 20.7065 20.7232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4475 0.6477 ( 1029 PWs) bands (ev): -3.2787 -3.2691 -3.2128 -3.2082 -2.8466 -2.8353 -2.7376 -2.7343 -2.6360 -2.6336 1.9242 1.9255 6.1444 6.1595 6.8468 6.8656 9.9283 9.9404 12.6403 12.6533 14.9775 14.9845 17.7494 17.7563 20.0867 20.1012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4475 0.8070 ( 1031 PWs) bands (ev): -3.2846 -3.2763 -3.2180 -3.2138 -2.8545 -2.8446 -2.7320 -2.7273 -2.6049 -2.6033 2.6280 2.6296 5.2652 5.2680 8.3411 8.3842 8.9597 9.0037 12.3010 12.3135 15.8807 15.9170 17.0042 17.0395 20.0245 20.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9870 0.9680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4475 0.9663 ( 1030 PWs) bands (ev): -3.2776 -3.2668 -3.2138 -3.2093 -2.8487 -2.8368 -2.7371 -2.7341 -2.6367 -2.6343 2.1323 2.1335 6.0683 6.0882 6.6118 6.6338 9.8564 9.8667 12.8103 12.8259 14.1931 14.2009 18.0525 18.0569 20.2773 20.2903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4475 1.1256 ( 1032 PWs) bands (ev): -3.2865 -3.2746 -3.2001 -3.1965 -2.8427 -2.8262 -2.7395 -2.7354 -2.7035 -2.6990 1.3001 1.3017 4.8929 4.8981 8.1778 8.1927 8.8518 8.8724 11.1644 11.1757 16.1639 16.1725 20.9129 20.9325 21.2138 21.2432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4475 1.2848 ( 1024 PWs) bands (ev): -3.3404 -3.3319 -3.2161 -3.2147 -2.8479 -2.8349 -2.7623 -2.7589 -2.6814 -2.6781 0.6726 0.6744 4.1357 4.1391 7.1300 7.1348 8.5747 8.5864 11.6485 11.6569 19.9214 19.9388 22.5357 22.5504 23.0228 23.0364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4475-0.1487 ( 1027 PWs) bands (ev): -3.4135 -3.4078 -3.2775 -3.2753 -2.8460 -2.8388 -2.7590 -2.7575 -2.6235 -2.6225 0.2915 0.2932 4.0739 4.0766 5.8636 5.8652 7.2888 7.2931 14.8347 14.8377 22.4671 22.5055 23.6987 23.8229 23.9715 24.1108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4475 0.0106 ( 1024 PWs) bands (ev): -3.4451 -3.4400 -3.3095 -3.3075 -2.8462 -2.8405 -2.7477 -2.7469 -2.5986 -2.5985 0.1440 0.1458 4.0930 4.0955 5.3747 5.3752 6.9812 6.9844 17.1993 17.2020 21.1568 21.1644 23.4114 23.4304 24.2940 24.3173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4475 0.1699 ( 1028 PWs) bands (ev): -3.4054 -3.3993 -3.2766 -3.2742 -2.8474 -2.8395 -2.7586 -2.7572 -2.6252 -2.6236 0.2158 0.2177 3.7224 3.7249 6.2599 6.2622 7.5976 7.6028 14.8955 14.8997 22.0601 22.0943 23.4488 23.5727 23.7485 23.8773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4475 0.3291 ( 1028 PWs) bands (ev): -3.3320 -3.3227 -3.2151 -3.2139 -2.8489 -2.8354 -2.7597 -2.7567 -2.6846 -2.6806 0.5150 0.5169 3.9165 3.9196 7.3866 7.3911 9.2139 9.2273 11.8049 11.8163 19.4030 19.4219 22.0132 22.0396 22.7145 22.7334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4475 0.4884 ( 1030 PWs) bands (ev): -3.2838 -3.2719 -3.2002 -3.1959 -2.8394 -2.8232 -2.7421 -2.7375 -2.7021 -2.6977 1.0826 1.0841 4.8576 4.8622 8.3930 8.4120 9.0220 9.0452 11.9875 11.9990 15.7472 15.7580 20.5070 20.5144 20.8498 20.8661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4575-0.4528 ( 1029 PWs) bands (ev): -3.2880 -3.2832 -3.2165 -3.2146 -2.8526 -2.8475 -2.7317 -2.7297 -2.6051 -2.6045 2.5578 2.5591 5.2040 5.2051 9.0136 9.0543 9.5160 9.5648 11.1259 11.1387 15.6087 15.6328 16.2627 16.2864 20.1535 20.1648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4575-0.2935 ( 1035 PWs) bands (ev): -3.2845 -3.2797 -3.2105 -3.2081 -2.8444 -2.8382 -2.7378 -2.7360 -2.6351 -2.6331 1.7079 1.7088 6.3164 6.3244 7.6314 7.6442 9.3742 9.3844 12.4476 12.4542 15.5314 15.5409 16.7427 16.7506 20.1480 20.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4575-0.1342 ( 1035 PWs) bands (ev): -3.2919 -3.2830 -3.1986 -3.1953 -2.8414 -2.8273 -2.7422 -2.7378 -2.6991 -2.6952 0.8941 0.8949 5.5686 5.5739 7.8700 7.8798 8.7739 8.7881 12.4320 12.4436 16.0404 16.0546 19.4549 19.4566 20.8215 20.8372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0049 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4575 0.0250 ( 1028 PWs) bands (ev): -3.3421 -3.3348 -3.2135 -3.2127 -2.8519 -2.8395 -2.7579 -2.7554 -2.6832 -2.6804 0.4531 0.4546 4.4323 4.4356 6.5712 6.5736 9.4991 9.5111 11.8404 11.8526 19.7165 19.7405 22.0354 22.0586 22.5294 22.5355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4575 0.1843 ( 1028 PWs) bands (ev): -3.4199 -3.4163 -3.2752 -3.2734 -2.8469 -2.8403 -2.7581 -2.7574 -2.6236 -2.6226 0.3541 0.3555 3.9832 3.9860 5.6689 5.6705 7.5375 7.5418 14.8506 14.8549 22.6316 22.6856 23.6277 23.7137 24.0792 24.1233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4575-1.2492 ( 1019 PWs) bands (ev): -3.4663 -3.4641 -3.3088 -3.3075 -2.8430 -2.8398 -2.7469 -2.7465 -2.5964 -2.5963 0.4625 0.4634 4.2547 4.2574 5.2617 5.2629 6.1496 6.1531 17.1071 17.1100 21.2443 21.2496 24.3401 24.3633 24.7724 24.8003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4575-1.0899 ( 1023 PWs) bands (ev): -3.4397 -3.4374 -3.2771 -3.2762 -2.8411 -2.8379 -2.7592 -2.7585 -2.6197 -2.6194 0.6786 0.6794 4.6897 4.6928 5.4206 5.4223 6.0554 6.0591 14.6954 14.6964 23.3442 23.3649 24.4197 24.4508 24.7447 24.7905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4575-0.9307 ( 1028 PWs) bands (ev): -3.3632 -3.3582 -3.2159 -3.2151 -2.8454 -2.8363 -2.7657 -2.7630 -2.6754 -2.6737 1.0226 1.0235 4.8085 4.8127 6.2202 6.2239 7.6047 7.6126 11.4401 11.4447 21.0129 21.0282 23.1094 23.1202 23.6449 23.6663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4575-0.7714 ( 1035 PWs) bands (ev): -3.2989 -3.2894 -3.1990 -3.1961 -2.8481 -2.8336 -2.7368 -2.7335 -2.7028 -2.6990 1.5664 1.5675 5.5361 5.5434 7.3977 7.4073 8.2794 8.2988 10.3320 10.3436 17.1257 17.1338 20.5163 20.5184 21.6540 21.6658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4575-0.6121 ( 1037 PWs) bands (ev): -3.2824 -3.2729 -3.2135 -3.2099 -2.8517 -2.8414 -2.7365 -2.7350 -2.6376 -2.6353 2.2955 2.2963 5.9807 5.9900 7.1187 7.1301 8.9499 8.9564 12.7618 12.7699 13.9745 13.9831 17.4942 17.4954 20.5963 20.6055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3570-0.3305 ( 1032 PWs) bands (ev): -3.2803 -3.2778 -3.2089 -3.2081 -2.8388 -2.8369 -2.7389 -2.7375 -2.6384 -2.6371 1.2554 1.2570 6.7658 6.7723 8.4000 8.4114 9.4970 9.5065 12.0587 12.0639 16.1823 16.1955 16.6056 16.6185 19.2819 19.2881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3570-0.1712 ( 1035 PWs) bands (ev): -3.2850 -3.2804 -3.1978 -3.1952 -2.8341 -2.8249 -2.7458 -2.7416 -2.6973 -2.6943 0.3560 0.3565 6.1236 6.1284 8.0749 8.0797 9.1837 9.1927 13.7942 13.8124 15.7951 15.8201 18.6178 18.6193 19.4660 19.4832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3570-0.0120 ( 1028 PWs) bands (ev): -3.3261 -3.3201 -3.2107 -3.2103 -2.8537 -2.8429 -2.7517 -2.7500 -2.6890 -2.6865 -0.0971 -0.0959 4.7608 4.7636 6.6781 6.6792 10.8445 10.8633 12.3672 12.3898 19.0317 19.0737 20.6241 20.6661 21.4873 21.4899 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 0.3683 0.0999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3570 0.1473 ( 1028 PWs) bands (ev): -3.3975 -3.3945 -3.2715 -3.2686 -2.8522 -2.8443 -2.7565 -2.7563 -2.6278 -2.6272 -0.1072 -0.1053 4.0172 4.0197 5.6678 5.6686 8.9473 8.9517 15.0668 15.0744 21.4700 21.5191 23.0822 23.1440 23.2854 23.3310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3570 0.3066 ( 1027 PWs) bands (ev): -3.4513 -3.4497 -3.3072 -3.3045 -2.8465 -2.8415 -2.7475 -2.7470 -2.5987 -2.5986 0.2155 0.2168 3.9745 3.9772 5.1723 5.1730 7.2642 7.2675 17.2058 17.2130 21.3350 21.3531 23.3836 23.3957 24.1809 24.1885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3570-1.1269 ( 1025 PWs) bands (ev): -3.4407 -3.4391 -3.2766 -3.2760 -2.8412 -2.8382 -2.7590 -2.7587 -2.6197 -2.6194 0.6934 0.6939 4.7000 4.7034 5.2533 5.2549 6.2021 6.2060 14.6980 14.6996 23.3766 23.3952 24.3813 24.3993 24.8161 24.8326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3570-0.9677 ( 1026 PWs) bands (ev): -3.3723 -3.3708 -3.2162 -3.2159 -2.8398 -2.8369 -2.7682 -2.7672 -2.6719 -2.6715 1.2452 1.2455 5.5869 5.5922 5.9624 5.9676 6.3934 6.3993 11.3146 11.3157 22.0252 22.0346 22.8303 22.8371 24.0273 24.0372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3570-0.8084 ( 1031 PWs) bands (ev): -3.3025 -3.2962 -3.1986 -3.1967 -2.8487 -2.8389 -2.7348 -2.7328 -2.7040 -2.7014 1.9116 1.9123 6.0888 6.0999 6.9679 6.9745 7.9128 7.9399 9.0552 9.0727 18.2117 18.2181 20.9802 20.9879 21.1874 21.1994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3570-0.6491 ( 1034 PWs) bands (ev): -3.2763 -3.2656 -3.2164 -3.2120 -2.8553 -2.8449 -2.7356 -2.7348 -2.6426 -2.6403 2.5915 2.5924 5.9353 5.9428 7.2919 7.3007 8.4381 8.4415 11.5736 11.5754 14.5822 14.5863 17.9957 17.9960 19.8526 19.8582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3570-0.4898 ( 1033 PWs) bands (ev): -3.2818 -3.2745 -3.2177 -3.2157 -2.8531 -2.8466 -2.7326 -2.7317 -2.6108 -2.6101 2.3726 2.3744 5.5002 5.5011 9.0835 9.0983 9.6931 9.7109 11.3023 11.3109 14.9426 14.9483 15.8991 15.9035 19.2575 19.2652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2564-0.2083 ( 1031 PWs) bands (ev): -3.2689 -3.2620 -3.1994 -3.1955 -2.8237 -2.8155 -2.7497 -2.7460 -2.7009 -2.6983 -0.0893 -0.0872 6.0358 6.0392 9.2862 9.3359 9.7545 9.8080 14.1782 14.1904 16.2431 16.2524 17.5533 17.5663 18.7783 18.7878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2564-0.0490 ( 1029 PWs) bands (ev): -3.2977 -3.2909 -3.2085 -3.2073 -2.8464 -2.8388 -2.7483 -2.7467 -2.6986 -2.6935 -0.6348 -0.6330 4.4874 4.4896 7.9990 8.0024 11.9878 12.0104 13.4817 13.5137 17.5393 17.5851 18.8809 18.9218 20.9421 20.9486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2564 0.1103 ( 1027 PWs) bands (ev): -3.3551 -3.3500 -3.2644 -3.2586 -2.8534 -2.8450 -2.7561 -2.7553 -2.6364 -2.6328 -0.7039 -0.7012 3.5291 3.5309 6.9183 6.9200 10.6938 10.6997 15.4561 15.4708 19.1521 19.1809 21.6406 21.6846 22.5000 22.5281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2564 0.2696 ( 1029 PWs) bands (ev): -3.4054 -3.4011 -3.3028 -3.2971 -2.8515 -2.8441 -2.7491 -2.7482 -2.6046 -2.6036 -0.3593 -0.3568 3.2326 3.2345 6.2969 6.2983 8.9071 8.9110 17.4785 17.4938 20.6658 20.7301 21.7544 21.8320 22.7647 22.7987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2564 0.4289 ( 1032 PWs) bands (ev): -3.4090 -3.4038 -3.2753 -3.2731 -2.8478 -2.8403 -2.7582 -2.7572 -2.6252 -2.6237 0.2469 0.2486 3.6790 3.6816 6.1547 6.1569 7.7287 7.7337 14.9043 14.9090 22.1403 22.1798 23.4244 23.5318 23.7794 23.8701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2564-1.0047 ( 1024 PWs) bands (ev): -3.3594 -3.3540 -3.2168 -3.2154 -2.8445 -2.8350 -2.7665 -2.7633 -2.6754 -2.6738 0.9856 0.9867 4.8399 4.8440 6.3955 6.3996 7.4326 7.4405 11.4232 11.4273 21.1455 21.1627 22.6633 22.6708 23.9447 23.9770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2564-0.8454 ( 1037 PWs) bands (ev): -3.2954 -3.2906 -3.1986 -3.1982 -2.8476 -2.8381 -2.7334 -2.7316 -2.7058 -2.7032 1.8542 1.8551 6.0066 6.0151 7.3327 7.3386 8.0897 8.1330 8.6128 8.6487 18.5431 18.5502 19.8306 19.8321 22.2515 22.2613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2564-0.6861 ( 1042 PWs) bands (ev): -3.2636 -3.2539 -3.2199 -3.2157 -2.8553 -2.8458 -2.7347 -2.7336 -2.6460 -2.6443 2.6496 2.6509 5.9105 5.9173 7.1613 7.1707 9.0462 9.0560 10.4967 10.5036 15.0742 15.0771 18.2273 18.2302 19.4325 19.4387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2564-0.5268 ( 1035 PWs) bands (ev): -3.2674 -3.2569 -3.2215 -3.2178 -2.8531 -2.8438 -2.7341 -2.7311 -2.6175 -2.6169 2.2010 2.2032 5.8414 5.8418 8.5355 8.5515 10.0548 10.0795 12.2642 12.2946 13.6375 13.6531 16.9122 16.9185 17.5922 17.6015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2564-0.3675 ( 1026 PWs) bands (ev): -3.2682 -3.2596 -3.2107 -3.2077 -2.8378 -2.8288 -2.7402 -2.7367 -2.6467 -2.6455 0.9206 0.9230 7.1964 7.2052 8.4402 8.4697 10.0883 10.1216 12.3089 12.3295 15.9328 15.9548 16.6671 16.6856 18.1127 18.1357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9769 0.9027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1559-0.0860 ( 1026 PWs) bands (ev): -3.2670 -3.2570 -3.2079 -3.2040 -2.8291 -2.8205 -2.7511 -2.7481 -2.7092 -2.6984 -1.0214 -1.0180 4.2235 4.2252 9.7380 9.7456 12.7343 12.7545 14.6764 14.6932 16.0544 16.0575 17.6494 17.6669 19.5666 19.5778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1559 0.0733 ( 1029 PWs) bands (ev): -3.3148 -3.3067 -3.2460 -3.2380 -2.8381 -2.8312 -2.7579 -2.7560 -2.6465 -2.6376 -1.2076 -1.2040 3.1075 3.1087 8.6556 8.6580 12.6483 12.6591 15.9061 15.9609 16.6336 16.6881 19.5068 19.5388 21.4247 21.4377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1559 0.2326 ( 1027 PWs) bands (ev): -3.3508 -3.3429 -3.2861 -3.2755 -2.8455 -2.8379 -2.7512 -2.7500 -2.6115 -2.6082 -0.9399 -0.9363 2.6439 2.6452 7.9270 7.9288 10.8187 10.8239 17.7733 17.8844 18.1266 18.2552 20.1539 20.1913 22.3772 22.3832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1559 0.3919 ( 1032 PWs) bands (ev): -3.3527 -3.3441 -3.2710 -3.2665 -2.8491 -2.8393 -2.7579 -2.7563 -2.6344 -2.6300 -0.3330 -0.3302 2.9134 2.9153 7.5952 7.5980 9.5334 9.5403 15.2873 15.2973 19.7080 19.7260 21.5234 21.5381 22.5744 22.5935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1559 0.5512 ( 1026 PWs) bands (ev): -3.3252 -3.3153 -3.2167 -3.2148 -2.8471 -2.8329 -2.7609 -2.7573 -2.6847 -2.6807 0.4655 0.4675 3.9712 3.9743 7.5220 7.5267 9.0788 9.0923 11.7621 11.7728 19.4556 19.4750 22.0225 22.0532 22.3839 22.4035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1559-0.8824 ( 1033 PWs) bands (ev): -3.2809 -3.2730 -3.2001 -3.1989 -2.8451 -2.8305 -2.7324 -2.7300 -2.7080 -2.7037 1.4381 1.4394 5.5744 5.5806 7.6778 7.6837 8.6648 8.6903 9.6796 9.7008 17.4795 17.4879 19.5199 19.5224 22.7139 22.7343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1559-0.7231 ( 1044 PWs) bands (ev): -3.2501 -3.2457 -3.2219 -3.2190 -2.8529 -2.8432 -2.7324 -2.7317 -2.6450 -2.6431 2.4347 2.4360 5.7033 5.7067 7.6919 7.6974 9.1062 9.1103 10.7954 10.7984 15.2733 15.2777 16.6760 16.6766 20.9611 20.9689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1559-0.5638 ( 1032 PWs) bands (ev): -3.2515 -3.2426 -3.2262 -3.2212 -2.8514 -2.8423 -2.7315 -2.7282 -2.6191 -2.6185 2.1272 2.1295 5.7219 5.7233 8.7248 8.7396 10.4535 10.4829 12.3229 12.3681 13.4969 13.5234 15.6920 15.6976 18.6408 18.6467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9378 0.3530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1559-0.4045 ( 1029 PWs) bands (ev): -3.2507 -3.2404 -3.2136 -3.2096 -2.8355 -2.8234 -2.7381 -2.7324 -2.6539 -2.6523 0.7620 0.7649 7.2285 7.2356 8.6137 8.6464 10.2666 10.3037 13.5193 13.5781 14.5919 14.6439 16.3787 16.3993 17.9435 17.9701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1559-0.2453 ( 1030 PWs) bands (ev): -3.2473 -3.2363 -3.2033 -3.1975 -2.8146 -2.7996 -2.7512 -2.7471 -2.7095 -2.7062 -0.3580 -0.3545 5.9091 5.9116 10.0678 10.1304 10.7924 10.8705 14.0668 14.0963 15.1994 15.2282 17.6883 17.7260 19.4008 19.4561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0553 0.0363 ( 1034 PWs) bands (ev): -3.2949 -3.2886 -3.2187 -3.2136 -2.8057 -2.7992 -2.7654 -2.7597 -2.6557 -2.6396 -1.5168 -1.5126 2.9036 2.9045 10.4663 10.4701 14.0490 14.0579 14.9621 14.9770 16.4059 16.4628 17.1923 17.2442 20.6961 20.7033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0553 0.1956 ( 1036 PWs) bands (ev): -3.3250 -3.3198 -3.2408 -3.2333 -2.8165 -2.8120 -2.7531 -2.7520 -2.6154 -2.6104 -1.3743 -1.3706 2.2953 2.2959 9.7879 9.7903 12.9166 12.9250 15.6245 15.6325 17.5515 17.6258 18.3319 18.4038 22.8020 22.8251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0553 0.3549 ( 1031 PWs) bands (ev): -3.3033 -3.2949 -3.2521 -3.2454 -2.8318 -2.8236 -2.7600 -2.7574 -2.6451 -2.6354 -0.8277 -0.8244 2.4105 2.4119 9.3457 9.3492 11.5642 11.5749 15.7559 15.7789 17.1650 17.1755 18.9755 18.9981 21.3405 21.3539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0553 0.5142 ( 1034 PWs) bands (ev): -3.2814 -3.2680 -3.2159 -3.2144 -2.8367 -2.8229 -2.7576 -2.7543 -2.6981 -2.6901 -0.0394 -0.0369 3.3266 3.3291 9.0629 9.0686 10.9017 10.9302 12.3365 12.3649 17.7298 17.7547 19.7010 19.7326 20.7655 20.7822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8475 0.4077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0553 0.6734 ( 1033 PWs) bands (ev): -3.2616 -3.2498 -3.2027 -3.1993 -2.8343 -2.8174 -2.7367 -2.7332 -2.7088 -2.7037 0.9472 0.9488 4.9556 4.9601 8.3808 8.3873 9.6059 9.6182 11.3483 11.3610 15.9504 15.9597 19.7315 19.7388 21.0155 21.0347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0553-0.7601 ( 1041 PWs) bands (ev): -3.2447 -3.2383 -3.2228 -3.2185 -2.8477 -2.8378 -2.7309 -2.7292 -2.6412 -2.6392 2.0698 2.0709 5.7019 5.7061 7.6537 7.6606 9.6868 9.6947 11.8839 11.8908 14.6327 14.6373 16.3753 16.3776 21.3874 21.4063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0553-0.6008 ( 1031 PWs) bands (ev): -3.2422 -3.2400 -3.2285 -3.2219 -2.8487 -2.8428 -2.7259 -2.7248 -2.6141 -2.6135 2.1647 2.1666 5.3090 5.3104 9.3805 9.3888 10.8656 10.8944 11.4296 11.4558 13.9719 13.9796 15.0694 15.0754 19.9767 19.9874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0553-0.4415 ( 1034 PWs) bands (ev): -3.2369 -3.2312 -3.2168 -3.2130 -2.8328 -2.8238 -2.7324 -2.7275 -2.6529 -2.6510 0.8039 0.8063 6.8575 6.8625 8.8216 8.8420 10.7864 10.8222 12.6148 12.6509 14.8346 14.8641 16.2004 16.2200 18.8130 18.8272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0553-0.2823 ( 1035 PWs) bands (ev): -3.2278 -3.2189 -3.2077 -3.2026 -2.8064 -2.7913 -2.7480 -2.7417 -2.7170 -2.7124 -0.4127 -0.4091 5.9348 5.9374 9.9461 9.9794 11.3490 11.4040 13.7366 13.7626 15.2485 15.2642 17.6019 17.6563 18.4820 18.5393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0553-0.1230 ( 1032 PWs) bands (ev): -3.2440 -3.2337 -3.2101 -3.2034 -2.8092 -2.7957 -2.7603 -2.7542 -2.7155 -2.7004 -1.1931 -1.1886 4.1564 4.1580 11.0113 11.0302 13.0998 13.1430 13.7690 13.7767 16.2944 16.3579 17.6292 17.6522 18.0916 18.1252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.3599 ev ! total energy = -191.43056168 Ry Harris-Foulkes estimate = -191.43056168 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -93.06647061 Ry hartree contribution = 65.62836834 Ry xc contribution = -55.24232245 Ry ewald contribution = -108.75009398 Ry smearing contrib. (-TS) = -0.00004298 Ry convergence has been achieved in 8 iterations Writing output data file GaAs.save init_run : 2.85s CPU 3.14s WALL ( 1 calls) electrons : 76.64s CPU 77.91s WALL ( 1 calls) Called by init_run: wfcinit : 2.65s CPU 2.72s WALL ( 1 calls) potinit : 0.02s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 64.68s CPU 65.64s WALL ( 9 calls) sum_band : 11.70s CPU 11.89s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.04s WALL ( 9 calls) newd : 0.22s CPU 0.23s WALL ( 9 calls) mix_rho : 0.02s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.18s WALL ( 6688 calls) cegterg : 62.18s CPU 63.33s WALL ( 3168 calls) Called by sum_band: sum_band:bec : 0.90s CPU 0.94s WALL ( 3168 calls) addusdens : 0.07s CPU 0.07s WALL ( 9 calls) Called by *egterg: h_psi : 45.79s CPU 49.25s WALL ( 9725 calls) s_psi : 2.64s CPU 2.69s WALL ( 9725 calls) g_psi : 0.05s CPU 0.07s WALL ( 6205 calls) cdiaghg : 10.23s CPU 10.36s WALL ( 9021 calls) cegterg:over : 1.07s CPU 1.06s WALL ( 6205 calls) cegterg:upda : 0.18s CPU 0.21s WALL ( 6205 calls) cegterg:last : 0.13s CPU 0.13s WALL ( 3168 calls) Called by h_psi: h_psi:vloc : 43.24s CPU 46.57s WALL ( 9725 calls) h_psi:vnl : 2.53s CPU 2.64s WALL ( 9725 calls) add_vuspsi : 1.53s CPU 1.61s WALL ( 9725 calls) General routines calbec : 1.41s CPU 1.43s WALL ( 12893 calls) fft : 0.08s CPU 0.11s WALL ( 273 calls) ffts : 0.00s CPU 0.02s WALL ( 72 calls) fftw : 51.30s CPU 54.21s WALL ( 948840 calls) interpolate : 0.02s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 36.92s CPU 37.99s WALL ( 949185 calls) PWSCF : 1m27.64s CPU 1m31.75s WALL This run was terminated on: 14:49:18 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=