Program PWSCF v.5.1.1 starts on 16Jul2015 at 15: 5:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 67 17 6 1653 198 44 Max 68 18 7 1655 215 47 Sum 2149 545 193 52923 6611 1455 bravais-lattice index = 14 lattice parameter (alat) = 6.5015 a.u. unit-cell volume = 193.9852 (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 = 40.0000 Ry charge density cutoff = 639.0000 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)= 6.501534 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.511979 celldm(5)= -0.491085 celldm(6)= 0.003064 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.003064 0.999995 0.000000 ) a(3) = ( -0.491085 -0.510477 0.705867 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.003064 0.693502 ) b(2) = ( 0.000000 1.000005 0.723194 ) b(3) = ( 0.000000 0.000000 1.416697 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 S 6.00 32.06500 S( 1.00) Cd 12.00 112.41100 Cd( 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= 406 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012346 k( 2) = ( 0.0000000 0.0000000 0.1416697), wk = 0.0024691 k( 3) = ( 0.0000000 0.0000000 0.2833393), wk = 0.0024691 k( 4) = ( 0.0000000 0.0000000 0.4250090), wk = 0.0024691 k( 5) = ( 0.0000000 0.0000000 0.5666786), wk = 0.0024691 k( 6) = ( 0.0000000 0.0000000 -0.7083483), wk = 0.0012346 k( 7) = ( 0.0000000 0.1111116 0.0803549), wk = 0.0024691 k( 8) = ( 0.0000000 0.1111116 0.2220246), wk = 0.0024691 k( 9) = ( 0.0000000 0.1111116 0.3636942), wk = 0.0024691 k( 10) = ( 0.0000000 0.1111116 0.5053639), wk = 0.0024691 k( 11) = ( 0.0000000 0.1111116 0.6470335), wk = 0.0024691 k( 12) = ( 0.0000000 0.1111116 -0.6279934), wk = 0.0024691 k( 13) = ( 0.0000000 0.1111116 -0.4863237), wk = 0.0024691 k( 14) = ( 0.0000000 0.1111116 -0.3446541), wk = 0.0024691 k( 15) = ( 0.0000000 0.1111116 -0.2029844), wk = 0.0024691 k( 16) = ( 0.0000000 0.1111116 -0.0613148), wk = 0.0024691 k( 17) = ( 0.0000000 0.2222233 0.1607098), wk = 0.0024691 k( 18) = ( 0.0000000 0.2222233 0.3023795), wk = 0.0024691 k( 19) = ( 0.0000000 0.2222233 0.4440491), wk = 0.0024691 k( 20) = ( 0.0000000 0.2222233 0.5857188), wk = 0.0024691 k( 21) = ( 0.0000000 0.2222233 0.7273884), wk = 0.0024691 k( 22) = ( 0.0000000 0.2222233 -0.5476385), wk = 0.0024691 k( 23) = ( 0.0000000 0.2222233 -0.4059688), wk = 0.0024691 k( 24) = ( 0.0000000 0.2222233 -0.2642992), wk = 0.0024691 k( 25) = ( 0.0000000 0.2222233 -0.1226295), wk = 0.0024691 k( 26) = ( 0.0000000 0.2222233 0.0190401), wk = 0.0024691 k( 27) = ( 0.0000000 0.3333349 0.2410647), wk = 0.0024691 k( 28) = ( 0.0000000 0.3333349 0.3827344), wk = 0.0024691 k( 29) = ( 0.0000000 0.3333349 0.5244040), wk = 0.0024691 k( 30) = ( 0.0000000 0.3333349 0.6660737), wk = 0.0024691 k( 31) = ( 0.0000000 0.3333349 0.8077433), wk = 0.0024691 k( 32) = ( 0.0000000 0.3333349 -0.4672836), wk = 0.0024691 k( 33) = ( 0.0000000 0.3333349 -0.3256139), wk = 0.0024691 k( 34) = ( 0.0000000 0.3333349 -0.1839443), wk = 0.0024691 k( 35) = ( 0.0000000 0.3333349 -0.0422746), wk = 0.0024691 k( 36) = ( 0.0000000 0.3333349 0.0993951), wk = 0.0024691 k( 37) = ( 0.0000000 0.4444465 0.3214196), wk = 0.0024691 k( 38) = ( 0.0000000 0.4444465 0.4630893), wk = 0.0024691 k( 39) = ( 0.0000000 0.4444465 0.6047589), wk = 0.0024691 k( 40) = ( 0.0000000 0.4444465 0.7464286), wk = 0.0024691 k( 41) = ( 0.0000000 0.4444465 0.8880982), wk = 0.0024691 k( 42) = ( 0.0000000 0.4444465 -0.3869287), wk = 0.0024691 k( 43) = ( 0.0000000 0.4444465 -0.2452590), wk = 0.0024691 k( 44) = ( 0.0000000 0.4444465 -0.1035894), wk = 0.0024691 k( 45) = ( 0.0000000 0.4444465 0.0380803), wk = 0.0024691 k( 46) = ( 0.0000000 0.4444465 0.1797500), wk = 0.0024691 k( 47) = ( 0.1111111 -0.0003405 0.0770558), wk = 0.0024691 k( 48) = ( 0.1111111 -0.0003405 0.2187255), wk = 0.0024691 k( 49) = ( 0.1111111 -0.0003405 0.3603951), wk = 0.0024691 k( 50) = ( 0.1111111 -0.0003405 0.5020648), wk = 0.0024691 k( 51) = ( 0.1111111 -0.0003405 0.6437344), wk = 0.0024691 k( 52) = ( 0.1111111 -0.0003405 -0.6312924), wk = 0.0024691 k( 53) = ( 0.1111111 -0.0003405 -0.4896228), wk = 0.0024691 k( 54) = ( 0.1111111 -0.0003405 -0.3479531), wk = 0.0024691 k( 55) = ( 0.1111111 -0.0003405 -0.2062835), wk = 0.0024691 k( 56) = ( 0.1111111 -0.0003405 -0.0646138), wk = 0.0024691 k( 57) = ( 0.1111111 0.1107712 0.1574107), wk = 0.0024691 k( 58) = ( 0.1111111 0.1107712 0.2990804), wk = 0.0024691 k( 59) = ( 0.1111111 0.1107712 0.4407500), wk = 0.0024691 k( 60) = ( 0.1111111 0.1107712 0.5824197), wk = 0.0024691 k( 61) = ( 0.1111111 0.1107712 0.7240893), wk = 0.0024691 k( 62) = ( 0.1111111 0.1107712 -0.5509375), wk = 0.0024691 k( 63) = ( 0.1111111 0.1107712 -0.4092679), wk = 0.0024691 k( 64) = ( 0.1111111 0.1107712 -0.2675982), wk = 0.0024691 k( 65) = ( 0.1111111 0.1107712 -0.1259286), wk = 0.0024691 k( 66) = ( 0.1111111 0.1107712 0.0157411), wk = 0.0024691 k( 67) = ( 0.1111111 0.2218828 0.2377656), wk = 0.0024691 k( 68) = ( 0.1111111 0.2218828 0.3794353), wk = 0.0024691 k( 69) = ( 0.1111111 0.2218828 0.5211049), wk = 0.0024691 k( 70) = ( 0.1111111 0.2218828 0.6627746), wk = 0.0024691 k( 71) = ( 0.1111111 0.2218828 0.8044442), wk = 0.0024691 k( 72) = ( 0.1111111 0.2218828 -0.4705826), wk = 0.0024691 k( 73) = ( 0.1111111 0.2218828 -0.3289130), wk = 0.0024691 k( 74) = ( 0.1111111 0.2218828 -0.1872433), wk = 0.0024691 k( 75) = ( 0.1111111 0.2218828 -0.0455737), wk = 0.0024691 k( 76) = ( 0.1111111 0.2218828 0.0960960), wk = 0.0024691 k( 77) = ( 0.1111111 0.3329944 0.3181205), wk = 0.0024691 k( 78) = ( 0.1111111 0.3329944 0.4597902), wk = 0.0024691 k( 79) = ( 0.1111111 0.3329944 0.6014598), wk = 0.0024691 k( 80) = ( 0.1111111 0.3329944 0.7431295), wk = 0.0024691 k( 81) = ( 0.1111111 0.3329944 0.8847991), wk = 0.0024691 k( 82) = ( 0.1111111 0.3329944 -0.3902277), wk = 0.0024691 k( 83) = ( 0.1111111 0.3329944 -0.2485581), wk = 0.0024691 k( 84) = ( 0.1111111 0.3329944 -0.1068884), wk = 0.0024691 k( 85) = ( 0.1111111 0.3329944 0.0347812), wk = 0.0024691 k( 86) = ( 0.1111111 0.3329944 0.1764509), wk = 0.0024691 k( 87) = ( 0.1111111 0.4441060 0.3984754), wk = 0.0024691 k( 88) = ( 0.1111111 0.4441060 0.5401451), wk = 0.0024691 k( 89) = ( 0.1111111 0.4441060 0.6818147), wk = 0.0024691 k( 90) = ( 0.1111111 0.4441060 0.8234844), wk = 0.0024691 k( 91) = ( 0.1111111 0.4441060 0.9651540), wk = 0.0024691 k( 92) = ( 0.1111111 0.4441060 -0.3098728), wk = 0.0024691 k( 93) = ( 0.1111111 0.4441060 -0.1682032), wk = 0.0024691 k( 94) = ( 0.1111111 0.4441060 -0.0265335), wk = 0.0024691 k( 95) = ( 0.1111111 0.4441060 0.1151361), wk = 0.0024691 k( 96) = ( 0.1111111 0.4441060 0.2568058), wk = 0.0024691 k( 97) = ( 0.1111111 -0.4447870 -0.2443638), wk = 0.0024691 k( 98) = ( 0.1111111 -0.4447870 -0.1026941), wk = 0.0024691 k( 99) = ( 0.1111111 -0.4447870 0.0389755), wk = 0.0024691 k( 100) = ( 0.1111111 -0.4447870 0.1806452), wk = 0.0024691 k( 101) = ( 0.1111111 -0.4447870 0.3223148), wk = 0.0024691 k( 102) = ( 0.1111111 -0.4447870 -0.9527120), wk = 0.0024691 k( 103) = ( 0.1111111 -0.4447870 -0.8110424), wk = 0.0024691 k( 104) = ( 0.1111111 -0.4447870 -0.6693727), wk = 0.0024691 k( 105) = ( 0.1111111 -0.4447870 -0.5277031), wk = 0.0024691 k( 106) = ( 0.1111111 -0.4447870 -0.3860334), wk = 0.0024691 k( 107) = ( 0.1111111 -0.3336754 -0.1640089), wk = 0.0024691 k( 108) = ( 0.1111111 -0.3336754 -0.0223392), wk = 0.0024691 k( 109) = ( 0.1111111 -0.3336754 0.1193304), wk = 0.0024691 k( 110) = ( 0.1111111 -0.3336754 0.2610001), wk = 0.0024691 k( 111) = ( 0.1111111 -0.3336754 0.4026697), wk = 0.0024691 k( 112) = ( 0.1111111 -0.3336754 -0.8723571), wk = 0.0024691 k( 113) = ( 0.1111111 -0.3336754 -0.7306875), wk = 0.0024691 k( 114) = ( 0.1111111 -0.3336754 -0.5890178), wk = 0.0024691 k( 115) = ( 0.1111111 -0.3336754 -0.4473482), wk = 0.0024691 k( 116) = ( 0.1111111 -0.3336754 -0.3056785), wk = 0.0024691 k( 117) = ( 0.1111111 -0.2225637 -0.0836540), wk = 0.0024691 k( 118) = ( 0.1111111 -0.2225637 0.0580157), wk = 0.0024691 k( 119) = ( 0.1111111 -0.2225637 0.1996853), wk = 0.0024691 k( 120) = ( 0.1111111 -0.2225637 0.3413550), wk = 0.0024691 k( 121) = ( 0.1111111 -0.2225637 0.4830246), wk = 0.0024691 k( 122) = ( 0.1111111 -0.2225637 -0.7920022), wk = 0.0024691 k( 123) = ( 0.1111111 -0.2225637 -0.6503326), wk = 0.0024691 k( 124) = ( 0.1111111 -0.2225637 -0.5086629), wk = 0.0024691 k( 125) = ( 0.1111111 -0.2225637 -0.3669933), wk = 0.0024691 k( 126) = ( 0.1111111 -0.2225637 -0.2253236), wk = 0.0024691 k( 127) = ( 0.1111111 -0.1114521 -0.0032991), wk = 0.0024691 k( 128) = ( 0.1111111 -0.1114521 0.1383706), wk = 0.0024691 k( 129) = ( 0.1111111 -0.1114521 0.2800402), wk = 0.0024691 k( 130) = ( 0.1111111 -0.1114521 0.4217099), wk = 0.0024691 k( 131) = ( 0.1111111 -0.1114521 0.5633795), wk = 0.0024691 k( 132) = ( 0.1111111 -0.1114521 -0.7116473), wk = 0.0024691 k( 133) = ( 0.1111111 -0.1114521 -0.5699777), wk = 0.0024691 k( 134) = ( 0.1111111 -0.1114521 -0.4283080), wk = 0.0024691 k( 135) = ( 0.1111111 -0.1114521 -0.2866384), wk = 0.0024691 k( 136) = ( 0.1111111 -0.1114521 -0.1449687), wk = 0.0024691 k( 137) = ( 0.2222222 -0.0006810 0.1541116), wk = 0.0024691 k( 138) = ( 0.2222222 -0.0006810 0.2957813), wk = 0.0024691 k( 139) = ( 0.2222222 -0.0006810 0.4374510), wk = 0.0024691 k( 140) = ( 0.2222222 -0.0006810 0.5791206), wk = 0.0024691 k( 141) = ( 0.2222222 -0.0006810 0.7207903), wk = 0.0024691 k( 142) = ( 0.2222222 -0.0006810 -0.5542366), wk = 0.0024691 k( 143) = ( 0.2222222 -0.0006810 -0.4125670), wk = 0.0024691 k( 144) = ( 0.2222222 -0.0006810 -0.2708973), wk = 0.0024691 k( 145) = ( 0.2222222 -0.0006810 -0.1292277), wk = 0.0024691 k( 146) = ( 0.2222222 -0.0006810 0.0124420), wk = 0.0024691 k( 147) = ( 0.2222222 0.1104307 0.2344666), wk = 0.0024691 k( 148) = ( 0.2222222 0.1104307 0.3761362), wk = 0.0024691 k( 149) = ( 0.2222222 0.1104307 0.5178059), wk = 0.0024691 k( 150) = ( 0.2222222 0.1104307 0.6594755), wk = 0.0024691 k( 151) = ( 0.2222222 0.1104307 0.8011452), wk = 0.0024691 k( 152) = ( 0.2222222 0.1104307 -0.4738817), wk = 0.0024691 k( 153) = ( 0.2222222 0.1104307 -0.3322121), wk = 0.0024691 k( 154) = ( 0.2222222 0.1104307 -0.1905424), wk = 0.0024691 k( 155) = ( 0.2222222 0.1104307 -0.0488728), wk = 0.0024691 k( 156) = ( 0.2222222 0.1104307 0.0927969), wk = 0.0024691 k( 157) = ( 0.2222222 0.2215423 0.3148215), wk = 0.0024691 k( 158) = ( 0.2222222 0.2215423 0.4564911), wk = 0.0024691 k( 159) = ( 0.2222222 0.2215423 0.5981608), wk = 0.0024691 k( 160) = ( 0.2222222 0.2215423 0.7398304), wk = 0.0024691 k( 161) = ( 0.2222222 0.2215423 0.8815001), wk = 0.0024691 k( 162) = ( 0.2222222 0.2215423 -0.3935268), wk = 0.0024691 k( 163) = ( 0.2222222 0.2215423 -0.2518572), wk = 0.0024691 k( 164) = ( 0.2222222 0.2215423 -0.1101875), wk = 0.0024691 k( 165) = ( 0.2222222 0.2215423 0.0314821), wk = 0.0024691 k( 166) = ( 0.2222222 0.2215423 0.1731518), wk = 0.0024691 k( 167) = ( 0.2222222 0.3326539 0.3951764), wk = 0.0024691 k( 168) = ( 0.2222222 0.3326539 0.5368460), wk = 0.0024691 k( 169) = ( 0.2222222 0.3326539 0.6785157), wk = 0.0024691 k( 170) = ( 0.2222222 0.3326539 0.8201853), wk = 0.0024691 k( 171) = ( 0.2222222 0.3326539 0.9618550), wk = 0.0024691 k( 172) = ( 0.2222222 0.3326539 -0.3131719), wk = 0.0024691 k( 173) = ( 0.2222222 0.3326539 -0.1715023), wk = 0.0024691 k( 174) = ( 0.2222222 0.3326539 -0.0298326), wk = 0.0024691 k( 175) = ( 0.2222222 0.3326539 0.1118370), wk = 0.0024691 k( 176) = ( 0.2222222 0.3326539 0.2535067), wk = 0.0024691 k( 177) = ( 0.2222222 0.4437656 0.4755313), wk = 0.0024691 k( 178) = ( 0.2222222 0.4437656 0.6172009), wk = 0.0024691 k( 179) = ( 0.2222222 0.4437656 0.7588706), wk = 0.0024691 k( 180) = ( 0.2222222 0.4437656 0.9005402), wk = 0.0024691 k( 181) = ( 0.2222222 0.4437656 1.0422099), wk = 0.0024691 k( 182) = ( 0.2222222 0.4437656 -0.2328170), wk = 0.0024691 k( 183) = ( 0.2222222 0.4437656 -0.0911474), wk = 0.0024691 k( 184) = ( 0.2222222 0.4437656 0.0505223), wk = 0.0024691 k( 185) = ( 0.2222222 0.4437656 0.1921919), wk = 0.0024691 k( 186) = ( 0.2222222 0.4437656 0.3338616), wk = 0.0024691 k( 187) = ( 0.2222222 -0.4451275 -0.1673080), wk = 0.0024691 k( 188) = ( 0.2222222 -0.4451275 -0.0256383), wk = 0.0024691 k( 189) = ( 0.2222222 -0.4451275 0.1160314), wk = 0.0024691 k( 190) = ( 0.2222222 -0.4451275 0.2577010), wk = 0.0024691 k( 191) = ( 0.2222222 -0.4451275 0.3993707), wk = 0.0024691 k( 192) = ( 0.2222222 -0.4451275 -0.8756562), wk = 0.0024691 k( 193) = ( 0.2222222 -0.4451275 -0.7339866), wk = 0.0024691 k( 194) = ( 0.2222222 -0.4451275 -0.5923169), wk = 0.0024691 k( 195) = ( 0.2222222 -0.4451275 -0.4506473), wk = 0.0024691 k( 196) = ( 0.2222222 -0.4451275 -0.3089776), wk = 0.0024691 k( 197) = ( 0.2222222 -0.3340159 -0.0869531), wk = 0.0024691 k( 198) = ( 0.2222222 -0.3340159 0.0547166), wk = 0.0024691 k( 199) = ( 0.2222222 -0.3340159 0.1963863), wk = 0.0024691 k( 200) = ( 0.2222222 -0.3340159 0.3380559), wk = 0.0024691 k( 201) = ( 0.2222222 -0.3340159 0.4797256), wk = 0.0024691 k( 202) = ( 0.2222222 -0.3340159 -0.7953013), wk = 0.0024691 k( 203) = ( 0.2222222 -0.3340159 -0.6536317), wk = 0.0024691 k( 204) = ( 0.2222222 -0.3340159 -0.5119620), wk = 0.0024691 k( 205) = ( 0.2222222 -0.3340159 -0.3702924), wk = 0.0024691 k( 206) = ( 0.2222222 -0.3340159 -0.2286227), wk = 0.0024691 k( 207) = ( 0.2222222 -0.2229042 -0.0065982), wk = 0.0024691 k( 208) = ( 0.2222222 -0.2229042 0.1350715), wk = 0.0024691 k( 209) = ( 0.2222222 -0.2229042 0.2767412), wk = 0.0024691 k( 210) = ( 0.2222222 -0.2229042 0.4184108), wk = 0.0024691 k( 211) = ( 0.2222222 -0.2229042 0.5600805), wk = 0.0024691 k( 212) = ( 0.2222222 -0.2229042 -0.7149464), wk = 0.0024691 k( 213) = ( 0.2222222 -0.2229042 -0.5732768), wk = 0.0024691 k( 214) = ( 0.2222222 -0.2229042 -0.4316071), wk = 0.0024691 k( 215) = ( 0.2222222 -0.2229042 -0.2899375), wk = 0.0024691 k( 216) = ( 0.2222222 -0.2229042 -0.1482678), wk = 0.0024691 k( 217) = ( 0.2222222 -0.1117926 0.0737567), wk = 0.0024691 k( 218) = ( 0.2222222 -0.1117926 0.2154264), wk = 0.0024691 k( 219) = ( 0.2222222 -0.1117926 0.3570961), wk = 0.0024691 k( 220) = ( 0.2222222 -0.1117926 0.4987657), wk = 0.0024691 k( 221) = ( 0.2222222 -0.1117926 0.6404354), wk = 0.0024691 k( 222) = ( 0.2222222 -0.1117926 -0.6345915), wk = 0.0024691 k( 223) = ( 0.2222222 -0.1117926 -0.4929219), wk = 0.0024691 k( 224) = ( 0.2222222 -0.1117926 -0.3512522), wk = 0.0024691 k( 225) = ( 0.2222222 -0.1117926 -0.2095826), wk = 0.0024691 k( 226) = ( 0.2222222 -0.1117926 -0.0679129), wk = 0.0024691 k( 227) = ( 0.3333333 -0.0010214 0.2311675), wk = 0.0024691 k( 228) = ( 0.3333333 -0.0010214 0.3728371), wk = 0.0024691 k( 229) = ( 0.3333333 -0.0010214 0.5145068), wk = 0.0024691 k( 230) = ( 0.3333333 -0.0010214 0.6561764), wk = 0.0024691 k( 231) = ( 0.3333333 -0.0010214 0.7978461), wk = 0.0024691 k( 232) = ( 0.3333333 -0.0010214 -0.4771808), wk = 0.0024691 k( 233) = ( 0.3333333 -0.0010214 -0.3355111), wk = 0.0024691 k( 234) = ( 0.3333333 -0.0010214 -0.1938415), wk = 0.0024691 k( 235) = ( 0.3333333 -0.0010214 -0.0521718), wk = 0.0024691 k( 236) = ( 0.3333333 -0.0010214 0.0894978), wk = 0.0024691 k( 237) = ( 0.3333333 0.1100902 0.3115224), wk = 0.0024691 k( 238) = ( 0.3333333 0.1100902 0.4531920), wk = 0.0024691 k( 239) = ( 0.3333333 0.1100902 0.5948617), wk = 0.0024691 k( 240) = ( 0.3333333 0.1100902 0.7365313), wk = 0.0024691 k( 241) = ( 0.3333333 0.1100902 0.8782010), wk = 0.0024691 k( 242) = ( 0.3333333 0.1100902 -0.3968259), wk = 0.0024691 k( 243) = ( 0.3333333 0.1100902 -0.2551562), wk = 0.0024691 k( 244) = ( 0.3333333 0.1100902 -0.1134866), wk = 0.0024691 k( 245) = ( 0.3333333 0.1100902 0.0281831), wk = 0.0024691 k( 246) = ( 0.3333333 0.1100902 0.1698527), wk = 0.0024691 k( 247) = ( 0.3333333 0.2212018 0.3918773), wk = 0.0024691 k( 248) = ( 0.3333333 0.2212018 0.5335469), wk = 0.0024691 k( 249) = ( 0.3333333 0.2212018 0.6752166), wk = 0.0024691 k( 250) = ( 0.3333333 0.2212018 0.8168862), wk = 0.0024691 k( 251) = ( 0.3333333 0.2212018 0.9585559), wk = 0.0024691 k( 252) = ( 0.3333333 0.2212018 -0.3164710), wk = 0.0024691 k( 253) = ( 0.3333333 0.2212018 -0.1748013), wk = 0.0024691 k( 254) = ( 0.3333333 0.2212018 -0.0331317), wk = 0.0024691 k( 255) = ( 0.3333333 0.2212018 0.1085380), wk = 0.0024691 k( 256) = ( 0.3333333 0.2212018 0.2502076), wk = 0.0024691 k( 257) = ( 0.3333333 0.3323135 0.4722322), wk = 0.0024691 k( 258) = ( 0.3333333 0.3323135 0.6139018), wk = 0.0024691 k( 259) = ( 0.3333333 0.3323135 0.7555715), wk = 0.0024691 k( 260) = ( 0.3333333 0.3323135 0.8972411), wk = 0.0024691 k( 261) = ( 0.3333333 0.3323135 1.0389108), wk = 0.0024691 k( 262) = ( 0.3333333 0.3323135 -0.2361161), wk = 0.0024691 k( 263) = ( 0.3333333 0.3323135 -0.0944464), wk = 0.0024691 k( 264) = ( 0.3333333 0.3323135 0.0472232), wk = 0.0024691 k( 265) = ( 0.3333333 0.3323135 0.1888929), wk = 0.0024691 k( 266) = ( 0.3333333 0.3323135 0.3305625), wk = 0.0024691 k( 267) = ( 0.3333333 0.4434251 0.5525871), wk = 0.0024691 k( 268) = ( 0.3333333 0.4434251 0.6942567), wk = 0.0024691 k( 269) = ( 0.3333333 0.4434251 0.8359264), wk = 0.0024691 k( 270) = ( 0.3333333 0.4434251 0.9775960), wk = 0.0024691 k( 271) = ( 0.3333333 0.4434251 1.1192657), wk = 0.0024691 k( 272) = ( 0.3333333 0.4434251 -0.1557612), wk = 0.0024691 k( 273) = ( 0.3333333 0.4434251 -0.0140915), wk = 0.0024691 k( 274) = ( 0.3333333 0.4434251 0.1275781), wk = 0.0024691 k( 275) = ( 0.3333333 0.4434251 0.2692478), wk = 0.0024691 k( 276) = ( 0.3333333 0.4434251 0.4109174), wk = 0.0024691 k( 277) = ( 0.3333333 -0.4454680 -0.0902521), wk = 0.0024691 k( 278) = ( 0.3333333 -0.4454680 0.0514175), wk = 0.0024691 k( 279) = ( 0.3333333 -0.4454680 0.1930872), wk = 0.0024691 k( 280) = ( 0.3333333 -0.4454680 0.3347568), wk = 0.0024691 k( 281) = ( 0.3333333 -0.4454680 0.4764265), wk = 0.0024691 k( 282) = ( 0.3333333 -0.4454680 -0.7986004), wk = 0.0024691 k( 283) = ( 0.3333333 -0.4454680 -0.6569307), wk = 0.0024691 k( 284) = ( 0.3333333 -0.4454680 -0.5152611), wk = 0.0024691 k( 285) = ( 0.3333333 -0.4454680 -0.3735914), wk = 0.0024691 k( 286) = ( 0.3333333 -0.4454680 -0.2319218), wk = 0.0024691 k( 287) = ( 0.3333333 -0.3343563 -0.0098972), wk = 0.0024691 k( 288) = ( 0.3333333 -0.3343563 0.1317724), wk = 0.0024691 k( 289) = ( 0.3333333 -0.3343563 0.2734421), wk = 0.0024691 k( 290) = ( 0.3333333 -0.3343563 0.4151117), wk = 0.0024691 k( 291) = ( 0.3333333 -0.3343563 0.5567814), wk = 0.0024691 k( 292) = ( 0.3333333 -0.3343563 -0.7182455), wk = 0.0024691 k( 293) = ( 0.3333333 -0.3343563 -0.5765758), wk = 0.0024691 k( 294) = ( 0.3333333 -0.3343563 -0.4349062), wk = 0.0024691 k( 295) = ( 0.3333333 -0.3343563 -0.2932365), wk = 0.0024691 k( 296) = ( 0.3333333 -0.3343563 -0.1515669), wk = 0.0024691 k( 297) = ( 0.3333333 -0.2232447 0.0704577), wk = 0.0024691 k( 298) = ( 0.3333333 -0.2232447 0.2121273), wk = 0.0024691 k( 299) = ( 0.3333333 -0.2232447 0.3537970), wk = 0.0024691 k( 300) = ( 0.3333333 -0.2232447 0.4954666), wk = 0.0024691 k( 301) = ( 0.3333333 -0.2232447 0.6371363), wk = 0.0024691 k( 302) = ( 0.3333333 -0.2232447 -0.6378906), wk = 0.0024691 k( 303) = ( 0.3333333 -0.2232447 -0.4962209), wk = 0.0024691 k( 304) = ( 0.3333333 -0.2232447 -0.3545513), wk = 0.0024691 k( 305) = ( 0.3333333 -0.2232447 -0.2128816), wk = 0.0024691 k( 306) = ( 0.3333333 -0.2232447 -0.0712120), wk = 0.0024691 k( 307) = ( 0.3333333 -0.1121331 0.1508126), wk = 0.0024691 k( 308) = ( 0.3333333 -0.1121331 0.2924822), wk = 0.0024691 k( 309) = ( 0.3333333 -0.1121331 0.4341519), wk = 0.0024691 k( 310) = ( 0.3333333 -0.1121331 0.5758215), wk = 0.0024691 k( 311) = ( 0.3333333 -0.1121331 0.7174912), wk = 0.0024691 k( 312) = ( 0.3333333 -0.1121331 -0.5575357), wk = 0.0024691 k( 313) = ( 0.3333333 -0.1121331 -0.4158660), wk = 0.0024691 k( 314) = ( 0.3333333 -0.1121331 -0.2741964), wk = 0.0024691 k( 315) = ( 0.3333333 -0.1121331 -0.1325267), wk = 0.0024691 k( 316) = ( 0.3333333 -0.1121331 0.0091429), wk = 0.0024691 k( 317) = ( 0.4444444 -0.0013619 0.3082233), wk = 0.0024691 k( 318) = ( 0.4444444 -0.0013619 0.4498930), wk = 0.0024691 k( 319) = ( 0.4444444 -0.0013619 0.5915626), wk = 0.0024691 k( 320) = ( 0.4444444 -0.0013619 0.7332323), wk = 0.0024691 k( 321) = ( 0.4444444 -0.0013619 0.8749019), wk = 0.0024691 k( 322) = ( 0.4444444 -0.0013619 -0.4001250), wk = 0.0024691 k( 323) = ( 0.4444444 -0.0013619 -0.2584553), wk = 0.0024691 k( 324) = ( 0.4444444 -0.0013619 -0.1167857), wk = 0.0024691 k( 325) = ( 0.4444444 -0.0013619 0.0248840), wk = 0.0024691 k( 326) = ( 0.4444444 -0.0013619 0.1665536), wk = 0.0024691 k( 327) = ( 0.4444444 0.1097497 0.3885782), wk = 0.0024691 k( 328) = ( 0.4444444 0.1097497 0.5302479), wk = 0.0024691 k( 329) = ( 0.4444444 0.1097497 0.6719175), wk = 0.0024691 k( 330) = ( 0.4444444 0.1097497 0.8135872), wk = 0.0024691 k( 331) = ( 0.4444444 0.1097497 0.9552568), wk = 0.0024691 k( 332) = ( 0.4444444 0.1097497 -0.3197701), wk = 0.0024691 k( 333) = ( 0.4444444 0.1097497 -0.1781004), wk = 0.0024691 k( 334) = ( 0.4444444 0.1097497 -0.0364308), wk = 0.0024691 k( 335) = ( 0.4444444 0.1097497 0.1052389), wk = 0.0024691 k( 336) = ( 0.4444444 0.1097497 0.2469085), wk = 0.0024691 k( 337) = ( 0.4444444 0.2208613 0.4689331), wk = 0.0024691 k( 338) = ( 0.4444444 0.2208613 0.6106028), wk = 0.0024691 k( 339) = ( 0.4444444 0.2208613 0.7522724), wk = 0.0024691 k( 340) = ( 0.4444444 0.2208613 0.8939421), wk = 0.0024691 k( 341) = ( 0.4444444 0.2208613 1.0356117), wk = 0.0024691 k( 342) = ( 0.4444444 0.2208613 -0.2394152), wk = 0.0024691 k( 343) = ( 0.4444444 0.2208613 -0.0977455), wk = 0.0024691 k( 344) = ( 0.4444444 0.2208613 0.0439241), wk = 0.0024691 k( 345) = ( 0.4444444 0.2208613 0.1855938), wk = 0.0024691 k( 346) = ( 0.4444444 0.2208613 0.3272634), wk = 0.0024691 k( 347) = ( 0.4444444 0.3319730 0.5492880), wk = 0.0024691 k( 348) = ( 0.4444444 0.3319730 0.6909577), wk = 0.0024691 k( 349) = ( 0.4444444 0.3319730 0.8326273), wk = 0.0024691 k( 350) = ( 0.4444444 0.3319730 0.9742970), wk = 0.0024691 k( 351) = ( 0.4444444 0.3319730 1.1159666), wk = 0.0024691 k( 352) = ( 0.4444444 0.3319730 -0.1590603), wk = 0.0024691 k( 353) = ( 0.4444444 0.3319730 -0.0173906), wk = 0.0024691 k( 354) = ( 0.4444444 0.3319730 0.1242790), wk = 0.0024691 k( 355) = ( 0.4444444 0.3319730 0.2659487), wk = 0.0024691 k( 356) = ( 0.4444444 0.3319730 0.4076184), wk = 0.0024691 k( 357) = ( 0.4444444 0.4430846 0.6296429), wk = 0.0024691 k( 358) = ( 0.4444444 0.4430846 0.7713126), wk = 0.0024691 k( 359) = ( 0.4444444 0.4430846 0.9129822), wk = 0.0024691 k( 360) = ( 0.4444444 0.4430846 1.0546519), wk = 0.0024691 k( 361) = ( 0.4444444 0.4430846 1.1963215), wk = 0.0024691 k( 362) = ( 0.4444444 0.4430846 -0.0787054), wk = 0.0024691 k( 363) = ( 0.4444444 0.4430846 0.0629643), wk = 0.0024691 k( 364) = ( 0.4444444 0.4430846 0.2046339), wk = 0.0024691 k( 365) = ( 0.4444444 0.4430846 0.3463036), wk = 0.0024691 k( 366) = ( 0.4444444 0.4430846 0.4879733), wk = 0.0024691 k( 367) = ( 0.4444444 -0.4458085 -0.0131963), wk = 0.0024691 k( 368) = ( 0.4444444 -0.4458085 0.1284733), wk = 0.0024691 k( 369) = ( 0.4444444 -0.4458085 0.2701430), wk = 0.0024691 k( 370) = ( 0.4444444 -0.4458085 0.4118127), wk = 0.0024691 k( 371) = ( 0.4444444 -0.4458085 0.5534823), wk = 0.0024691 k( 372) = ( 0.4444444 -0.4458085 -0.7215446), wk = 0.0024691 k( 373) = ( 0.4444444 -0.4458085 -0.5798749), wk = 0.0024691 k( 374) = ( 0.4444444 -0.4458085 -0.4382053), wk = 0.0024691 k( 375) = ( 0.4444444 -0.4458085 -0.2965356), wk = 0.0024691 k( 376) = ( 0.4444444 -0.4458085 -0.1548660), wk = 0.0024691 k( 377) = ( 0.4444444 -0.3346968 0.0671586), wk = 0.0024691 k( 378) = ( 0.4444444 -0.3346968 0.2088282), wk = 0.0024691 k( 379) = ( 0.4444444 -0.3346968 0.3504979), wk = 0.0024691 k( 380) = ( 0.4444444 -0.3346968 0.4921676), wk = 0.0024691 k( 381) = ( 0.4444444 -0.3346968 0.6338372), wk = 0.0024691 k( 382) = ( 0.4444444 -0.3346968 -0.6411897), wk = 0.0024691 k( 383) = ( 0.4444444 -0.3346968 -0.4995200), wk = 0.0024691 k( 384) = ( 0.4444444 -0.3346968 -0.3578504), wk = 0.0024691 k( 385) = ( 0.4444444 -0.3346968 -0.2161807), wk = 0.0024691 k( 386) = ( 0.4444444 -0.3346968 -0.0745111), wk = 0.0024691 k( 387) = ( 0.4444444 -0.2235852 0.1475135), wk = 0.0024691 k( 388) = ( 0.4444444 -0.2235852 0.2891832), wk = 0.0024691 k( 389) = ( 0.4444444 -0.2235852 0.4308528), wk = 0.0024691 k( 390) = ( 0.4444444 -0.2235852 0.5725225), wk = 0.0024691 k( 391) = ( 0.4444444 -0.2235852 0.7141921), wk = 0.0024691 k( 392) = ( 0.4444444 -0.2235852 -0.5608348), wk = 0.0024691 k( 393) = ( 0.4444444 -0.2235852 -0.4191651), wk = 0.0024691 k( 394) = ( 0.4444444 -0.2235852 -0.2774955), wk = 0.0024691 k( 395) = ( 0.4444444 -0.2235852 -0.1358258), wk = 0.0024691 k( 396) = ( 0.4444444 -0.2235852 0.0058438), wk = 0.0024691 k( 397) = ( 0.4444444 -0.1124736 0.2278684), wk = 0.0024691 k( 398) = ( 0.4444444 -0.1124736 0.3695381), wk = 0.0024691 k( 399) = ( 0.4444444 -0.1124736 0.5112077), wk = 0.0024691 k( 400) = ( 0.4444444 -0.1124736 0.6528774), wk = 0.0024691 k( 401) = ( 0.4444444 -0.1124736 0.7945470), wk = 0.0024691 k( 402) = ( 0.4444444 -0.1124736 -0.4804799), wk = 0.0024691 k( 403) = ( 0.4444444 -0.1124736 -0.3388102), wk = 0.0024691 k( 404) = ( 0.4444444 -0.1124736 -0.1971406), wk = 0.0024691 k( 405) = ( 0.4444444 -0.1124736 -0.0554709), wk = 0.0024691 k( 406) = ( 0.4444444 -0.1124736 0.0861987), wk = 0.0024691 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012346 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0024691 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0024691 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0024691 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0024691 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0012346 k( 7) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0024691 k( 8) = ( 0.0000000 0.1111111 0.1000000), wk = 0.0024691 k( 9) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0024691 k( 10) = ( 0.0000000 0.1111111 0.3000000), wk = 0.0024691 k( 11) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0024691 k( 12) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0024691 k( 13) = ( 0.0000000 0.1111111 -0.4000000), wk = 0.0024691 k( 14) = ( 0.0000000 0.1111111 -0.3000000), wk = 0.0024691 k( 15) = ( 0.0000000 0.1111111 -0.2000000), wk = 0.0024691 k( 16) = ( 0.0000000 0.1111111 -0.1000000), wk = 0.0024691 k( 17) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0024691 k( 18) = ( 0.0000000 0.2222222 0.1000000), wk = 0.0024691 k( 19) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0024691 k( 20) = ( 0.0000000 0.2222222 0.3000000), wk = 0.0024691 k( 21) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0024691 k( 22) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0024691 k( 23) = ( 0.0000000 0.2222222 -0.4000000), wk = 0.0024691 k( 24) = ( 0.0000000 0.2222222 -0.3000000), wk = 0.0024691 k( 25) = ( 0.0000000 0.2222222 -0.2000000), wk = 0.0024691 k( 26) = ( 0.0000000 0.2222222 -0.1000000), wk = 0.0024691 k( 27) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0024691 k( 28) = ( 0.0000000 0.3333333 0.1000000), wk = 0.0024691 k( 29) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0024691 k( 30) = ( 0.0000000 0.3333333 0.3000000), wk = 0.0024691 k( 31) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0024691 k( 32) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0024691 k( 33) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0024691 k( 34) = ( 0.0000000 0.3333333 -0.3000000), wk = 0.0024691 k( 35) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0024691 k( 36) = ( 0.0000000 0.3333333 -0.1000000), wk = 0.0024691 k( 37) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0024691 k( 38) = ( 0.0000000 0.4444444 0.1000000), wk = 0.0024691 k( 39) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0024691 k( 40) = ( 0.0000000 0.4444444 0.3000000), wk = 0.0024691 k( 41) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0024691 k( 42) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0024691 k( 43) = ( 0.0000000 0.4444444 -0.4000000), wk = 0.0024691 k( 44) = ( 0.0000000 0.4444444 -0.3000000), wk = 0.0024691 k( 45) = ( 0.0000000 0.4444444 -0.2000000), wk = 0.0024691 k( 46) = ( 0.0000000 0.4444444 -0.1000000), wk = 0.0024691 k( 47) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0024691 k( 48) = ( 0.1111111 0.0000000 0.1000000), wk = 0.0024691 k( 49) = ( 0.1111111 0.0000000 0.2000000), wk = 0.0024691 k( 50) = ( 0.1111111 0.0000000 0.3000000), wk = 0.0024691 k( 51) = ( 0.1111111 0.0000000 0.4000000), wk = 0.0024691 k( 52) = ( 0.1111111 0.0000000 -0.5000000), wk = 0.0024691 k( 53) = ( 0.1111111 0.0000000 -0.4000000), wk = 0.0024691 k( 54) = ( 0.1111111 0.0000000 -0.3000000), wk = 0.0024691 k( 55) = ( 0.1111111 0.0000000 -0.2000000), wk = 0.0024691 k( 56) = ( 0.1111111 0.0000000 -0.1000000), wk = 0.0024691 k( 57) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0024691 k( 58) = ( 0.1111111 0.1111111 0.1000000), wk = 0.0024691 k( 59) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0024691 k( 60) = ( 0.1111111 0.1111111 0.3000000), wk = 0.0024691 k( 61) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0024691 k( 62) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0024691 k( 63) = ( 0.1111111 0.1111111 -0.4000000), wk = 0.0024691 k( 64) = ( 0.1111111 0.1111111 -0.3000000), wk = 0.0024691 k( 65) = ( 0.1111111 0.1111111 -0.2000000), wk = 0.0024691 k( 66) = ( 0.1111111 0.1111111 -0.1000000), wk = 0.0024691 k( 67) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0024691 k( 68) = ( 0.1111111 0.2222222 0.1000000), wk = 0.0024691 k( 69) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0024691 k( 70) = ( 0.1111111 0.2222222 0.3000000), wk = 0.0024691 k( 71) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0024691 k( 72) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0024691 k( 73) = ( 0.1111111 0.2222222 -0.4000000), wk = 0.0024691 k( 74) = ( 0.1111111 0.2222222 -0.3000000), wk = 0.0024691 k( 75) = ( 0.1111111 0.2222222 -0.2000000), wk = 0.0024691 k( 76) = ( 0.1111111 0.2222222 -0.1000000), wk = 0.0024691 k( 77) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0024691 k( 78) = ( 0.1111111 0.3333333 0.1000000), wk = 0.0024691 k( 79) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0024691 k( 80) = ( 0.1111111 0.3333333 0.3000000), wk = 0.0024691 k( 81) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0024691 k( 82) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0024691 k( 83) = ( 0.1111111 0.3333333 -0.4000000), wk = 0.0024691 k( 84) = ( 0.1111111 0.3333333 -0.3000000), wk = 0.0024691 k( 85) = ( 0.1111111 0.3333333 -0.2000000), wk = 0.0024691 k( 86) = ( 0.1111111 0.3333333 -0.1000000), wk = 0.0024691 k( 87) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0024691 k( 88) = ( 0.1111111 0.4444444 0.1000000), wk = 0.0024691 k( 89) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0024691 k( 90) = ( 0.1111111 0.4444444 0.3000000), wk = 0.0024691 k( 91) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0024691 k( 92) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0024691 k( 93) = ( 0.1111111 0.4444444 -0.4000000), wk = 0.0024691 k( 94) = ( 0.1111111 0.4444444 -0.3000000), wk = 0.0024691 k( 95) = ( 0.1111111 0.4444444 -0.2000000), wk = 0.0024691 k( 96) = ( 0.1111111 0.4444444 -0.1000000), wk = 0.0024691 k( 97) = ( 0.1111111 -0.4444444 0.0000000), wk = 0.0024691 k( 98) = ( 0.1111111 -0.4444444 0.1000000), wk = 0.0024691 k( 99) = ( 0.1111111 -0.4444444 0.2000000), wk = 0.0024691 k( 100) = ( 0.1111111 -0.4444444 0.3000000), wk = 0.0024691 k( 101) = ( 0.1111111 -0.4444444 0.4000000), wk = 0.0024691 k( 102) = ( 0.1111111 -0.4444444 -0.5000000), wk = 0.0024691 k( 103) = ( 0.1111111 -0.4444444 -0.4000000), wk = 0.0024691 k( 104) = ( 0.1111111 -0.4444444 -0.3000000), wk = 0.0024691 k( 105) = ( 0.1111111 -0.4444444 -0.2000000), wk = 0.0024691 k( 106) = ( 0.1111111 -0.4444444 -0.1000000), wk = 0.0024691 k( 107) = ( 0.1111111 -0.3333333 0.0000000), wk = 0.0024691 k( 108) = ( 0.1111111 -0.3333333 0.1000000), wk = 0.0024691 k( 109) = ( 0.1111111 -0.3333333 0.2000000), wk = 0.0024691 k( 110) = ( 0.1111111 -0.3333333 0.3000000), wk = 0.0024691 k( 111) = ( 0.1111111 -0.3333333 0.4000000), wk = 0.0024691 k( 112) = ( 0.1111111 -0.3333333 -0.5000000), wk = 0.0024691 k( 113) = ( 0.1111111 -0.3333333 -0.4000000), wk = 0.0024691 k( 114) = ( 0.1111111 -0.3333333 -0.3000000), wk = 0.0024691 k( 115) = ( 0.1111111 -0.3333333 -0.2000000), wk = 0.0024691 k( 116) = ( 0.1111111 -0.3333333 -0.1000000), wk = 0.0024691 k( 117) = ( 0.1111111 -0.2222222 0.0000000), wk = 0.0024691 k( 118) = ( 0.1111111 -0.2222222 0.1000000), wk = 0.0024691 k( 119) = ( 0.1111111 -0.2222222 0.2000000), wk = 0.0024691 k( 120) = ( 0.1111111 -0.2222222 0.3000000), wk = 0.0024691 k( 121) = ( 0.1111111 -0.2222222 0.4000000), wk = 0.0024691 k( 122) = ( 0.1111111 -0.2222222 -0.5000000), wk = 0.0024691 k( 123) = ( 0.1111111 -0.2222222 -0.4000000), wk = 0.0024691 k( 124) = ( 0.1111111 -0.2222222 -0.3000000), wk = 0.0024691 k( 125) = ( 0.1111111 -0.2222222 -0.2000000), wk = 0.0024691 k( 126) = ( 0.1111111 -0.2222222 -0.1000000), wk = 0.0024691 k( 127) = ( 0.1111111 -0.1111111 0.0000000), wk = 0.0024691 k( 128) = ( 0.1111111 -0.1111111 0.1000000), wk = 0.0024691 k( 129) = ( 0.1111111 -0.1111111 0.2000000), wk = 0.0024691 k( 130) = ( 0.1111111 -0.1111111 0.3000000), wk = 0.0024691 k( 131) = ( 0.1111111 -0.1111111 0.4000000), wk = 0.0024691 k( 132) = ( 0.1111111 -0.1111111 -0.5000000), wk = 0.0024691 k( 133) = ( 0.1111111 -0.1111111 -0.4000000), wk = 0.0024691 k( 134) = ( 0.1111111 -0.1111111 -0.3000000), wk = 0.0024691 k( 135) = ( 0.1111111 -0.1111111 -0.2000000), wk = 0.0024691 k( 136) = ( 0.1111111 -0.1111111 -0.1000000), wk = 0.0024691 k( 137) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0024691 k( 138) = ( 0.2222222 0.0000000 0.1000000), wk = 0.0024691 k( 139) = ( 0.2222222 0.0000000 0.2000000), wk = 0.0024691 k( 140) = ( 0.2222222 0.0000000 0.3000000), wk = 0.0024691 k( 141) = ( 0.2222222 0.0000000 0.4000000), wk = 0.0024691 k( 142) = ( 0.2222222 0.0000000 -0.5000000), wk = 0.0024691 k( 143) = ( 0.2222222 0.0000000 -0.4000000), wk = 0.0024691 k( 144) = ( 0.2222222 0.0000000 -0.3000000), wk = 0.0024691 k( 145) = ( 0.2222222 0.0000000 -0.2000000), wk = 0.0024691 k( 146) = ( 0.2222222 0.0000000 -0.1000000), wk = 0.0024691 k( 147) = ( 0.2222222 0.1111111 0.0000000), wk = 0.0024691 k( 148) = ( 0.2222222 0.1111111 0.1000000), wk = 0.0024691 k( 149) = ( 0.2222222 0.1111111 0.2000000), wk = 0.0024691 k( 150) = ( 0.2222222 0.1111111 0.3000000), wk = 0.0024691 k( 151) = ( 0.2222222 0.1111111 0.4000000), wk = 0.0024691 k( 152) = ( 0.2222222 0.1111111 -0.5000000), wk = 0.0024691 k( 153) = ( 0.2222222 0.1111111 -0.4000000), wk = 0.0024691 k( 154) = ( 0.2222222 0.1111111 -0.3000000), wk = 0.0024691 k( 155) = ( 0.2222222 0.1111111 -0.2000000), wk = 0.0024691 k( 156) = ( 0.2222222 0.1111111 -0.1000000), wk = 0.0024691 k( 157) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0024691 k( 158) = ( 0.2222222 0.2222222 0.1000000), wk = 0.0024691 k( 159) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0024691 k( 160) = ( 0.2222222 0.2222222 0.3000000), wk = 0.0024691 k( 161) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0024691 k( 162) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0024691 k( 163) = ( 0.2222222 0.2222222 -0.4000000), wk = 0.0024691 k( 164) = ( 0.2222222 0.2222222 -0.3000000), wk = 0.0024691 k( 165) = ( 0.2222222 0.2222222 -0.2000000), wk = 0.0024691 k( 166) = ( 0.2222222 0.2222222 -0.1000000), wk = 0.0024691 k( 167) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0024691 k( 168) = ( 0.2222222 0.3333333 0.1000000), wk = 0.0024691 k( 169) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0024691 k( 170) = ( 0.2222222 0.3333333 0.3000000), wk = 0.0024691 k( 171) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0024691 k( 172) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0024691 k( 173) = ( 0.2222222 0.3333333 -0.4000000), wk = 0.0024691 k( 174) = ( 0.2222222 0.3333333 -0.3000000), wk = 0.0024691 k( 175) = ( 0.2222222 0.3333333 -0.2000000), wk = 0.0024691 k( 176) = ( 0.2222222 0.3333333 -0.1000000), wk = 0.0024691 k( 177) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0024691 k( 178) = ( 0.2222222 0.4444444 0.1000000), wk = 0.0024691 k( 179) = ( 0.2222222 0.4444444 0.2000000), wk = 0.0024691 k( 180) = ( 0.2222222 0.4444444 0.3000000), wk = 0.0024691 k( 181) = ( 0.2222222 0.4444444 0.4000000), wk = 0.0024691 k( 182) = ( 0.2222222 0.4444444 -0.5000000), wk = 0.0024691 k( 183) = ( 0.2222222 0.4444444 -0.4000000), wk = 0.0024691 k( 184) = ( 0.2222222 0.4444444 -0.3000000), wk = 0.0024691 k( 185) = ( 0.2222222 0.4444444 -0.2000000), wk = 0.0024691 k( 186) = ( 0.2222222 0.4444444 -0.1000000), wk = 0.0024691 k( 187) = ( 0.2222222 -0.4444444 0.0000000), wk = 0.0024691 k( 188) = ( 0.2222222 -0.4444444 0.1000000), wk = 0.0024691 k( 189) = ( 0.2222222 -0.4444444 0.2000000), wk = 0.0024691 k( 190) = ( 0.2222222 -0.4444444 0.3000000), wk = 0.0024691 k( 191) = ( 0.2222222 -0.4444444 0.4000000), wk = 0.0024691 k( 192) = ( 0.2222222 -0.4444444 -0.5000000), wk = 0.0024691 k( 193) = ( 0.2222222 -0.4444444 -0.4000000), wk = 0.0024691 k( 194) = ( 0.2222222 -0.4444444 -0.3000000), wk = 0.0024691 k( 195) = ( 0.2222222 -0.4444444 -0.2000000), wk = 0.0024691 k( 196) = ( 0.2222222 -0.4444444 -0.1000000), wk = 0.0024691 k( 197) = ( 0.2222222 -0.3333333 0.0000000), wk = 0.0024691 k( 198) = ( 0.2222222 -0.3333333 0.1000000), wk = 0.0024691 k( 199) = ( 0.2222222 -0.3333333 0.2000000), wk = 0.0024691 k( 200) = ( 0.2222222 -0.3333333 0.3000000), wk = 0.0024691 k( 201) = ( 0.2222222 -0.3333333 0.4000000), wk = 0.0024691 k( 202) = ( 0.2222222 -0.3333333 -0.5000000), wk = 0.0024691 k( 203) = ( 0.2222222 -0.3333333 -0.4000000), wk = 0.0024691 k( 204) = ( 0.2222222 -0.3333333 -0.3000000), wk = 0.0024691 k( 205) = ( 0.2222222 -0.3333333 -0.2000000), wk = 0.0024691 k( 206) = ( 0.2222222 -0.3333333 -0.1000000), wk = 0.0024691 k( 207) = ( 0.2222222 -0.2222222 0.0000000), wk = 0.0024691 k( 208) = ( 0.2222222 -0.2222222 0.1000000), wk = 0.0024691 k( 209) = ( 0.2222222 -0.2222222 0.2000000), wk = 0.0024691 k( 210) = ( 0.2222222 -0.2222222 0.3000000), wk = 0.0024691 k( 211) = ( 0.2222222 -0.2222222 0.4000000), wk = 0.0024691 k( 212) = ( 0.2222222 -0.2222222 -0.5000000), wk = 0.0024691 k( 213) = ( 0.2222222 -0.2222222 -0.4000000), wk = 0.0024691 k( 214) = ( 0.2222222 -0.2222222 -0.3000000), wk = 0.0024691 k( 215) = ( 0.2222222 -0.2222222 -0.2000000), wk = 0.0024691 k( 216) = ( 0.2222222 -0.2222222 -0.1000000), wk = 0.0024691 k( 217) = ( 0.2222222 -0.1111111 0.0000000), wk = 0.0024691 k( 218) = ( 0.2222222 -0.1111111 0.1000000), wk = 0.0024691 k( 219) = ( 0.2222222 -0.1111111 0.2000000), wk = 0.0024691 k( 220) = ( 0.2222222 -0.1111111 0.3000000), wk = 0.0024691 k( 221) = ( 0.2222222 -0.1111111 0.4000000), wk = 0.0024691 k( 222) = ( 0.2222222 -0.1111111 -0.5000000), wk = 0.0024691 k( 223) = ( 0.2222222 -0.1111111 -0.4000000), wk = 0.0024691 k( 224) = ( 0.2222222 -0.1111111 -0.3000000), wk = 0.0024691 k( 225) = ( 0.2222222 -0.1111111 -0.2000000), wk = 0.0024691 k( 226) = ( 0.2222222 -0.1111111 -0.1000000), wk = 0.0024691 k( 227) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0024691 k( 228) = ( 0.3333333 0.0000000 0.1000000), wk = 0.0024691 k( 229) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0024691 k( 230) = ( 0.3333333 0.0000000 0.3000000), wk = 0.0024691 k( 231) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0024691 k( 232) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0024691 k( 233) = ( 0.3333333 0.0000000 -0.4000000), wk = 0.0024691 k( 234) = ( 0.3333333 0.0000000 -0.3000000), wk = 0.0024691 k( 235) = ( 0.3333333 0.0000000 -0.2000000), wk = 0.0024691 k( 236) = ( 0.3333333 0.0000000 -0.1000000), wk = 0.0024691 k( 237) = ( 0.3333333 0.1111111 0.0000000), wk = 0.0024691 k( 238) = ( 0.3333333 0.1111111 0.1000000), wk = 0.0024691 k( 239) = ( 0.3333333 0.1111111 0.2000000), wk = 0.0024691 k( 240) = ( 0.3333333 0.1111111 0.3000000), wk = 0.0024691 k( 241) = ( 0.3333333 0.1111111 0.4000000), wk = 0.0024691 k( 242) = ( 0.3333333 0.1111111 -0.5000000), wk = 0.0024691 k( 243) = ( 0.3333333 0.1111111 -0.4000000), wk = 0.0024691 k( 244) = ( 0.3333333 0.1111111 -0.3000000), wk = 0.0024691 k( 245) = ( 0.3333333 0.1111111 -0.2000000), wk = 0.0024691 k( 246) = ( 0.3333333 0.1111111 -0.1000000), wk = 0.0024691 k( 247) = ( 0.3333333 0.2222222 0.0000000), wk = 0.0024691 k( 248) = ( 0.3333333 0.2222222 0.1000000), wk = 0.0024691 k( 249) = ( 0.3333333 0.2222222 0.2000000), wk = 0.0024691 k( 250) = ( 0.3333333 0.2222222 0.3000000), wk = 0.0024691 k( 251) = ( 0.3333333 0.2222222 0.4000000), wk = 0.0024691 k( 252) = ( 0.3333333 0.2222222 -0.5000000), wk = 0.0024691 k( 253) = ( 0.3333333 0.2222222 -0.4000000), wk = 0.0024691 k( 254) = ( 0.3333333 0.2222222 -0.3000000), wk = 0.0024691 k( 255) = ( 0.3333333 0.2222222 -0.2000000), wk = 0.0024691 k( 256) = ( 0.3333333 0.2222222 -0.1000000), wk = 0.0024691 k( 257) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0024691 k( 258) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0024691 k( 259) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0024691 k( 260) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0024691 k( 261) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0024691 k( 262) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0024691 k( 263) = ( 0.3333333 0.3333333 -0.4000000), wk = 0.0024691 k( 264) = ( 0.3333333 0.3333333 -0.3000000), wk = 0.0024691 k( 265) = ( 0.3333333 0.3333333 -0.2000000), wk = 0.0024691 k( 266) = ( 0.3333333 0.3333333 -0.1000000), wk = 0.0024691 k( 267) = ( 0.3333333 0.4444444 0.0000000), wk = 0.0024691 k( 268) = ( 0.3333333 0.4444444 0.1000000), wk = 0.0024691 k( 269) = ( 0.3333333 0.4444444 0.2000000), wk = 0.0024691 k( 270) = ( 0.3333333 0.4444444 0.3000000), wk = 0.0024691 k( 271) = ( 0.3333333 0.4444444 0.4000000), wk = 0.0024691 k( 272) = ( 0.3333333 0.4444444 -0.5000000), wk = 0.0024691 k( 273) = ( 0.3333333 0.4444444 -0.4000000), wk = 0.0024691 k( 274) = ( 0.3333333 0.4444444 -0.3000000), wk = 0.0024691 k( 275) = ( 0.3333333 0.4444444 -0.2000000), wk = 0.0024691 k( 276) = ( 0.3333333 0.4444444 -0.1000000), wk = 0.0024691 k( 277) = ( 0.3333333 -0.4444444 0.0000000), wk = 0.0024691 k( 278) = ( 0.3333333 -0.4444444 0.1000000), wk = 0.0024691 k( 279) = ( 0.3333333 -0.4444444 0.2000000), wk = 0.0024691 k( 280) = ( 0.3333333 -0.4444444 0.3000000), wk = 0.0024691 k( 281) = ( 0.3333333 -0.4444444 0.4000000), wk = 0.0024691 k( 282) = ( 0.3333333 -0.4444444 -0.5000000), wk = 0.0024691 k( 283) = ( 0.3333333 -0.4444444 -0.4000000), wk = 0.0024691 k( 284) = ( 0.3333333 -0.4444444 -0.3000000), wk = 0.0024691 k( 285) = ( 0.3333333 -0.4444444 -0.2000000), wk = 0.0024691 k( 286) = ( 0.3333333 -0.4444444 -0.1000000), wk = 0.0024691 k( 287) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0024691 k( 288) = ( 0.3333333 -0.3333333 0.1000000), wk = 0.0024691 k( 289) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0024691 k( 290) = ( 0.3333333 -0.3333333 0.3000000), wk = 0.0024691 k( 291) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0024691 k( 292) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0024691 k( 293) = ( 0.3333333 -0.3333333 -0.4000000), wk = 0.0024691 k( 294) = ( 0.3333333 -0.3333333 -0.3000000), wk = 0.0024691 k( 295) = ( 0.3333333 -0.3333333 -0.2000000), wk = 0.0024691 k( 296) = ( 0.3333333 -0.3333333 -0.1000000), wk = 0.0024691 k( 297) = ( 0.3333333 -0.2222222 0.0000000), wk = 0.0024691 k( 298) = ( 0.3333333 -0.2222222 0.1000000), wk = 0.0024691 k( 299) = ( 0.3333333 -0.2222222 0.2000000), wk = 0.0024691 k( 300) = ( 0.3333333 -0.2222222 0.3000000), wk = 0.0024691 k( 301) = ( 0.3333333 -0.2222222 0.4000000), wk = 0.0024691 k( 302) = ( 0.3333333 -0.2222222 -0.5000000), wk = 0.0024691 k( 303) = ( 0.3333333 -0.2222222 -0.4000000), wk = 0.0024691 k( 304) = ( 0.3333333 -0.2222222 -0.3000000), wk = 0.0024691 k( 305) = ( 0.3333333 -0.2222222 -0.2000000), wk = 0.0024691 k( 306) = ( 0.3333333 -0.2222222 -0.1000000), wk = 0.0024691 k( 307) = ( 0.3333333 -0.1111111 0.0000000), wk = 0.0024691 k( 308) = ( 0.3333333 -0.1111111 0.1000000), wk = 0.0024691 k( 309) = ( 0.3333333 -0.1111111 0.2000000), wk = 0.0024691 k( 310) = ( 0.3333333 -0.1111111 0.3000000), wk = 0.0024691 k( 311) = ( 0.3333333 -0.1111111 0.4000000), wk = 0.0024691 k( 312) = ( 0.3333333 -0.1111111 -0.5000000), wk = 0.0024691 k( 313) = ( 0.3333333 -0.1111111 -0.4000000), wk = 0.0024691 k( 314) = ( 0.3333333 -0.1111111 -0.3000000), wk = 0.0024691 k( 315) = ( 0.3333333 -0.1111111 -0.2000000), wk = 0.0024691 k( 316) = ( 0.3333333 -0.1111111 -0.1000000), wk = 0.0024691 k( 317) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0024691 k( 318) = ( 0.4444444 0.0000000 0.1000000), wk = 0.0024691 k( 319) = ( 0.4444444 0.0000000 0.2000000), wk = 0.0024691 k( 320) = ( 0.4444444 0.0000000 0.3000000), wk = 0.0024691 k( 321) = ( 0.4444444 0.0000000 0.4000000), wk = 0.0024691 k( 322) = ( 0.4444444 0.0000000 -0.5000000), wk = 0.0024691 k( 323) = ( 0.4444444 0.0000000 -0.4000000), wk = 0.0024691 k( 324) = ( 0.4444444 0.0000000 -0.3000000), wk = 0.0024691 k( 325) = ( 0.4444444 0.0000000 -0.2000000), wk = 0.0024691 k( 326) = ( 0.4444444 0.0000000 -0.1000000), wk = 0.0024691 k( 327) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0024691 k( 328) = ( 0.4444444 0.1111111 0.1000000), wk = 0.0024691 k( 329) = ( 0.4444444 0.1111111 0.2000000), wk = 0.0024691 k( 330) = ( 0.4444444 0.1111111 0.3000000), wk = 0.0024691 k( 331) = ( 0.4444444 0.1111111 0.4000000), wk = 0.0024691 k( 332) = ( 0.4444444 0.1111111 -0.5000000), wk = 0.0024691 k( 333) = ( 0.4444444 0.1111111 -0.4000000), wk = 0.0024691 k( 334) = ( 0.4444444 0.1111111 -0.3000000), wk = 0.0024691 k( 335) = ( 0.4444444 0.1111111 -0.2000000), wk = 0.0024691 k( 336) = ( 0.4444444 0.1111111 -0.1000000), wk = 0.0024691 k( 337) = ( 0.4444444 0.2222222 0.0000000), wk = 0.0024691 k( 338) = ( 0.4444444 0.2222222 0.1000000), wk = 0.0024691 k( 339) = ( 0.4444444 0.2222222 0.2000000), wk = 0.0024691 k( 340) = ( 0.4444444 0.2222222 0.3000000), wk = 0.0024691 k( 341) = ( 0.4444444 0.2222222 0.4000000), wk = 0.0024691 k( 342) = ( 0.4444444 0.2222222 -0.5000000), wk = 0.0024691 k( 343) = ( 0.4444444 0.2222222 -0.4000000), wk = 0.0024691 k( 344) = ( 0.4444444 0.2222222 -0.3000000), wk = 0.0024691 k( 345) = ( 0.4444444 0.2222222 -0.2000000), wk = 0.0024691 k( 346) = ( 0.4444444 0.2222222 -0.1000000), wk = 0.0024691 k( 347) = ( 0.4444444 0.3333333 0.0000000), wk = 0.0024691 k( 348) = ( 0.4444444 0.3333333 0.1000000), wk = 0.0024691 k( 349) = ( 0.4444444 0.3333333 0.2000000), wk = 0.0024691 k( 350) = ( 0.4444444 0.3333333 0.3000000), wk = 0.0024691 k( 351) = ( 0.4444444 0.3333333 0.4000000), wk = 0.0024691 k( 352) = ( 0.4444444 0.3333333 -0.5000000), wk = 0.0024691 k( 353) = ( 0.4444444 0.3333333 -0.4000000), wk = 0.0024691 k( 354) = ( 0.4444444 0.3333333 -0.3000000), wk = 0.0024691 k( 355) = ( 0.4444444 0.3333333 -0.2000000), wk = 0.0024691 k( 356) = ( 0.4444444 0.3333333 -0.1000000), wk = 0.0024691 k( 357) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0024691 k( 358) = ( 0.4444444 0.4444444 0.1000000), wk = 0.0024691 k( 359) = ( 0.4444444 0.4444444 0.2000000), wk = 0.0024691 k( 360) = ( 0.4444444 0.4444444 0.3000000), wk = 0.0024691 k( 361) = ( 0.4444444 0.4444444 0.4000000), wk = 0.0024691 k( 362) = ( 0.4444444 0.4444444 -0.5000000), wk = 0.0024691 k( 363) = ( 0.4444444 0.4444444 -0.4000000), wk = 0.0024691 k( 364) = ( 0.4444444 0.4444444 -0.3000000), wk = 0.0024691 k( 365) = ( 0.4444444 0.4444444 -0.2000000), wk = 0.0024691 k( 366) = ( 0.4444444 0.4444444 -0.1000000), wk = 0.0024691 k( 367) = ( 0.4444444 -0.4444444 0.0000000), wk = 0.0024691 k( 368) = ( 0.4444444 -0.4444444 0.1000000), wk = 0.0024691 k( 369) = ( 0.4444444 -0.4444444 0.2000000), wk = 0.0024691 k( 370) = ( 0.4444444 -0.4444444 0.3000000), wk = 0.0024691 k( 371) = ( 0.4444444 -0.4444444 0.4000000), wk = 0.0024691 k( 372) = ( 0.4444444 -0.4444444 -0.5000000), wk = 0.0024691 k( 373) = ( 0.4444444 -0.4444444 -0.4000000), wk = 0.0024691 k( 374) = ( 0.4444444 -0.4444444 -0.3000000), wk = 0.0024691 k( 375) = ( 0.4444444 -0.4444444 -0.2000000), wk = 0.0024691 k( 376) = ( 0.4444444 -0.4444444 -0.1000000), wk = 0.0024691 k( 377) = ( 0.4444444 -0.3333333 0.0000000), wk = 0.0024691 k( 378) = ( 0.4444444 -0.3333333 0.1000000), wk = 0.0024691 k( 379) = ( 0.4444444 -0.3333333 0.2000000), wk = 0.0024691 k( 380) = ( 0.4444444 -0.3333333 0.3000000), wk = 0.0024691 k( 381) = ( 0.4444444 -0.3333333 0.4000000), wk = 0.0024691 k( 382) = ( 0.4444444 -0.3333333 -0.5000000), wk = 0.0024691 k( 383) = ( 0.4444444 -0.3333333 -0.4000000), wk = 0.0024691 k( 384) = ( 0.4444444 -0.3333333 -0.3000000), wk = 0.0024691 k( 385) = ( 0.4444444 -0.3333333 -0.2000000), wk = 0.0024691 k( 386) = ( 0.4444444 -0.3333333 -0.1000000), wk = 0.0024691 k( 387) = ( 0.4444444 -0.2222222 0.0000000), wk = 0.0024691 k( 388) = ( 0.4444444 -0.2222222 0.1000000), wk = 0.0024691 k( 389) = ( 0.4444444 -0.2222222 0.2000000), wk = 0.0024691 k( 390) = ( 0.4444444 -0.2222222 0.3000000), wk = 0.0024691 k( 391) = ( 0.4444444 -0.2222222 0.4000000), wk = 0.0024691 k( 392) = ( 0.4444444 -0.2222222 -0.5000000), wk = 0.0024691 k( 393) = ( 0.4444444 -0.2222222 -0.4000000), wk = 0.0024691 k( 394) = ( 0.4444444 -0.2222222 -0.3000000), wk = 0.0024691 k( 395) = ( 0.4444444 -0.2222222 -0.2000000), wk = 0.0024691 k( 396) = ( 0.4444444 -0.2222222 -0.1000000), wk = 0.0024691 k( 397) = ( 0.4444444 -0.1111111 0.0000000), wk = 0.0024691 k( 398) = ( 0.4444444 -0.1111111 0.1000000), wk = 0.0024691 k( 399) = ( 0.4444444 -0.1111111 0.2000000), wk = 0.0024691 k( 400) = ( 0.4444444 -0.1111111 0.3000000), wk = 0.0024691 k( 401) = ( 0.4444444 -0.1111111 0.4000000), wk = 0.0024691 k( 402) = ( 0.4444444 -0.1111111 -0.5000000), wk = 0.0024691 k( 403) = ( 0.4444444 -0.1111111 -0.4000000), wk = 0.0024691 k( 404) = ( 0.4444444 -0.1111111 -0.3000000), wk = 0.0024691 k( 405) = ( 0.4444444 -0.1111111 -0.2000000), wk = 0.0024691 k( 406) = ( 0.4444444 -0.1111111 -0.1000000), wk = 0.0024691 Dense grid: 52923 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 6611 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 58, 26) NL pseudopotentials 0.03 Mb ( 29, 68) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1654) G-vector shells 0.01 Mb ( 1496) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 58, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 17.99610, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 54.9 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.91E-04, avg # of iterations = 2.4 total cpu time spent up to now is 31.8 secs total energy = -121.23448817 Ry Harris-Foulkes estimate = -121.25017649 Ry estimated scf accuracy < 0.05184894 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.88E-04, avg # of iterations = 1.0 total cpu time spent up to now is 40.2 secs total energy = -121.23099385 Ry Harris-Foulkes estimate = -121.23684273 Ry estimated scf accuracy < 0.01474804 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.19E-05, avg # of iterations = 2.6 total cpu time spent up to now is 50.8 secs total energy = -121.23366699 Ry Harris-Foulkes estimate = -121.23375786 Ry estimated scf accuracy < 0.00078583 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.37E-06, avg # of iterations = 4.5 total cpu time spent up to now is 66.7 secs total energy = -121.23393175 Ry Harris-Foulkes estimate = -121.23394835 Ry estimated scf accuracy < 0.00018738 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 1.0 total cpu time spent up to now is 75.0 secs total energy = -121.23394019 Ry Harris-Foulkes estimate = -121.23394189 Ry estimated scf accuracy < 0.00002230 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 3.0 total cpu time spent up to now is 86.8 secs total energy = -121.23394634 Ry Harris-Foulkes estimate = -121.23395098 Ry estimated scf accuracy < 0.00001618 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.99E-08, avg # of iterations = 1.0 total cpu time spent up to now is 95.1 secs total energy = -121.23394406 Ry Harris-Foulkes estimate = -121.23394694 Ry estimated scf accuracy < 0.00000524 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-08, avg # of iterations = 2.7 total cpu time spent up to now is 105.9 secs total energy = -121.23394556 Ry Harris-Foulkes estimate = -121.23394563 Ry estimated scf accuracy < 0.00000028 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 2.3 total cpu time spent up to now is 115.9 secs total energy = -121.23394565 Ry Harris-Foulkes estimate = -121.23394562 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.22E-11, avg # of iterations = 3.2 total cpu time spent up to now is 129.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev): -1.4672 -1.4672 5.1554 5.1554 5.1693 5.1693 5.8012 5.8012 5.8141 5.8141 5.8324 5.8324 12.7344 12.7344 12.9249 12.9249 13.0590 13.0590 17.5939 17.5939 23.5358 23.5358 23.6759 23.6759 23.8252 23.8252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1417 ( 849 PWs) bands (ev): -1.2709 -1.2702 5.0749 5.1062 5.1588 5.1729 5.6993 5.7387 5.8066 5.8079 5.8457 5.8606 12.4257 12.4557 12.7182 12.7352 12.8397 12.8443 18.6550 18.6578 22.5773 22.5782 23.4588 23.5265 23.6171 23.6228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2833 ( 840 PWs) bands (ev): -0.7594 -0.7581 4.8561 4.8812 5.1352 5.1559 5.6778 5.7119 5.7933 5.7963 5.9479 5.9780 11.8384 11.8505 12.2202 12.2288 12.3682 12.3779 19.6934 19.6991 21.3886 21.3923 21.8686 21.8758 23.7363 23.7398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4250 ( 832 PWs) bands (ev): -0.1956 -0.1944 4.9185 4.9254 5.0768 5.0921 5.8071 5.8131 5.8661 5.8788 6.1385 6.1691 11.0966 11.1150 11.5141 11.5185 11.6709 11.6809 16.9792 16.9933 20.5724 20.5754 24.1110 24.1247 24.7822 24.7946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5667 ( 820 PWs) bands (ev): 0.1054 0.1059 5.0087 5.0158 5.7102 5.7284 5.8599 5.8675 6.1953 6.2066 6.3688 6.3875 9.6976 9.7178 10.8507 10.8582 11.0129 11.0206 15.1933 15.2018 20.1100 20.1115 26.1078 26.1269 26.6207 26.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7083 ( 814 PWs) bands (ev): 0.1661 0.1661 4.9811 4.9811 5.8828 5.8828 6.0768 6.0768 6.4873 6.4873 7.4047 7.4047 8.0200 8.0200 10.5741 10.5741 10.7370 10.7370 14.7129 14.7129 19.9618 19.9618 26.9069 26.9069 28.5982 28.5983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8013 0.8013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.0804 ( 847 PWs) bands (ev): -1.2802 -1.2796 5.1072 5.1130 5.1432 5.1642 5.7089 5.7264 5.8131 5.8136 5.8366 5.8371 12.0267 12.0371 12.9715 12.9766 13.1567 13.1584 18.4487 18.4540 22.5732 22.5789 23.4754 23.4766 23.6383 23.6574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111 0.2220 ( 841 PWs) bands (ev): -0.8861 -0.8852 4.9306 4.9530 5.1088 5.1475 5.5762 5.6162 5.8135 5.8232 5.9185 5.9359 11.1449 11.1527 12.7773 12.7806 13.2958 13.3049 19.6592 19.6770 21.6737 21.6909 22.0772 22.0885 23.3049 23.3122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111 0.3637 ( 833 PWs) bands (ev): -0.3077 -0.3064 4.7693 4.7796 5.0691 5.1116 5.5753 5.6282 5.8779 5.8875 6.0881 6.1128 10.4608 10.4677 12.1685 12.1794 12.7665 12.7770 18.4528 18.4745 20.7918 20.8005 22.2015 22.2126 23.7542 23.7593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111 0.5054 ( 824 PWs) bands (ev): 0.1103 0.1114 5.0052 5.0365 5.1918 5.2167 5.6815 5.7335 6.0508 6.0727 6.3242 6.3479 9.7824 9.7888 11.3615 11.4856 11.4983 11.6137 16.2992 16.3163 20.4327 20.4356 23.9361 23.9487 25.0362 25.0475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111 0.6470 ( 819 PWs) bands (ev): 0.2306 0.2316 4.9718 5.0017 5.7143 5.7582 5.9010 5.9241 6.3321 6.3487 7.0702 7.0891 8.5885 8.5956 10.2350 10.2629 11.0300 11.0480 15.4727 15.4830 20.2177 20.2190 25.6064 25.6146 26.7695 26.7803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111-0.6280 ( 818 PWs) bands (ev): 0.2192 0.2200 4.9755 5.0057 5.7136 5.7597 5.8815 5.8902 6.3158 6.3239 6.9009 6.9073 8.7806 8.7899 10.2826 10.3139 11.0640 11.0825 15.5457 15.5534 20.2472 20.2484 25.6742 25.6789 26.7362 26.7452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111-0.4863 ( 826 PWs) bands (ev): 0.0618 0.0628 5.0092 5.0421 5.1374 5.1555 5.6761 5.7282 6.0152 6.0320 6.2803 6.3024 9.8293 9.8433 11.4755 11.5633 11.6464 11.7254 16.5514 16.5626 20.5164 20.5193 23.9995 24.0113 24.9646 24.9763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111-0.3447 ( 833 PWs) bands (ev): -0.3913 -0.3897 4.7781 4.8059 5.0723 5.1155 5.5666 5.6212 5.8669 5.8820 6.0574 6.0877 10.4458 10.4587 12.2587 12.2676 12.8860 12.8924 18.8401 18.8555 20.9011 20.9119 22.2326 22.2413 23.6947 23.6986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111-0.2030 ( 839 PWs) bands (ev): -0.9582 -0.9567 4.9552 5.0026 5.1074 5.1466 5.5678 5.6276 5.8216 5.8393 5.9004 5.9282 11.1004 11.1153 12.8367 12.8422 13.4120 13.4195 19.5690 19.5943 21.7675 21.7832 22.4317 22.4523 23.3001 23.3154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111-0.0613 ( 853 PWs) bands (ev): -1.3074 -1.3064 5.1068 5.1183 5.1509 5.1652 5.7015 5.7396 5.8084 5.8311 5.8365 5.8496 11.9722 11.9893 13.0292 13.0400 13.2008 13.2071 18.3771 18.3848 22.5336 22.5449 23.5449 23.5682 23.7217 23.7596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2222 0.1607 ( 832 PWs) bands (ev): -0.7463 -0.7452 4.9392 4.9461 5.0247 5.0749 5.4523 5.5062 5.8824 5.8933 5.9066 5.9127 10.3597 10.3681 13.5081 13.5126 13.6281 13.6308 19.0168 19.0349 22.2437 22.2604 22.3900 22.4040 22.6176 22.6268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2222 0.3024 ( 838 PWs) bands (ev): -0.2292 -0.2279 4.7187 4.7394 4.9408 5.0148 5.3212 5.3939 5.9204 5.9318 6.0589 6.0763 9.5713 9.5797 13.1502 13.1557 13.8840 13.8947 19.2156 19.2521 20.2394 20.2608 22.2945 22.2987 22.6847 22.6969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.4440 ( 829 PWs) bands (ev): 0.2475 0.2489 4.7523 4.7731 4.9388 5.0166 5.3605 5.4521 6.0243 6.0468 6.2376 6.2606 9.0400 9.0496 12.4760 12.5222 12.7269 12.7620 17.8733 17.8993 20.3608 20.3677 22.7779 22.8177 23.0121 23.0489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2222 0.5857 ( 824 PWs) bands (ev): 0.4091 0.4107 4.8976 4.9584 5.2969 5.3570 5.5495 5.6197 6.1969 6.2185 6.6613 6.6950 8.6327 8.6439 10.6655 10.6845 11.9853 11.9953 16.8142 16.8323 20.8721 20.8766 23.7057 23.7266 24.3372 24.3511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.7274 ( 822 PWs) bands (ev): 0.4070 0.4087 4.9060 4.9696 5.4553 5.5463 5.6758 5.6966 6.2536 6.2655 7.3299 7.3428 8.4578 8.4612 9.4773 9.4944 11.8140 11.8168 16.6022 16.6171 20.9618 20.9643 24.5082 24.5113 25.2779 25.2843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2222-0.5476 ( 827 PWs) bands (ev): 0.3691 0.3705 4.8982 4.9597 5.2304 5.2691 5.5080 5.5847 6.1560 6.1623 6.5031 6.5199 8.6369 8.6480 11.1533 11.1776 12.0937 12.1069 17.0331 17.0498 20.9324 20.9377 23.6007 23.6197 24.1726 24.1858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2222-0.4060 ( 828 PWs) bands (ev): 0.1234 0.1251 4.7229 4.7452 4.9398 5.0127 5.3504 5.4373 5.9903 6.0027 6.1811 6.2034 9.0500 9.0630 12.6652 12.6860 13.0997 13.1085 18.3865 18.4123 20.3619 20.3737 22.7897 22.8377 22.9224 22.9719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222-0.2643 ( 832 PWs) bands (ev): -0.3899 -0.3879 4.7766 4.8258 4.9526 5.0236 5.3278 5.4194 5.9119 5.9297 6.0109 6.0337 9.5915 9.6062 13.2900 13.2969 14.0051 14.0132 19.2193 19.2680 20.9651 21.0015 22.3127 22.3168 22.6619 22.6723 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 = 0.0000 0.2222-0.1226 ( 832 PWs) bands (ev): -0.8483 -0.8465 4.9646 4.9787 5.0412 5.1085 5.4701 5.5611 5.8520 5.8861 5.9019 5.9258 10.4430 10.4582 13.4113 13.4176 13.6789 13.6844 19.1593 19.1866 22.0143 22.0211 22.5934 22.6140 22.9017 22.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2222 0.0190 ( 840 PWs) bands (ev): -0.9889 -0.9875 4.9958 5.0336 5.0857 5.1415 5.5572 5.6177 5.8010 5.8316 5.9060 5.9287 11.2655 11.2793 12.5082 12.5144 13.7539 13.7589 19.3918 19.4062 21.8218 21.8517 22.6978 22.7227 23.4916 23.5163 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.2411 ( 831 PWs) bands (ev): 0.0265 0.0280 4.7141 4.7300 4.7575 4.8376 5.1099 5.1832 6.0100 6.0176 6.0553 6.0605 8.9707 8.9789 14.1637 14.1680 14.2039 14.2069 18.1528 18.1721 20.7973 20.8056 21.1091 21.1098 23.8196 23.8203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.3827 ( 830 PWs) bands (ev): 0.4885 0.4900 4.5177 4.5479 4.7156 4.7908 5.0476 5.1289 6.0556 6.0703 6.1749 6.1872 8.5080 8.5168 13.7368 13.7503 14.0112 14.0197 18.4328 18.4609 19.4480 19.4800 21.1414 21.1652 24.1198 24.1240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.5244 ( 827 PWs) bands (ev): 0.6411 0.6426 4.6603 4.7025 4.8805 4.9486 5.2288 5.3199 6.1337 6.1553 6.3177 6.3419 8.3149 8.3257 12.0712 12.0902 13.2277 13.2362 17.9090 17.9371 20.4073 20.4185 22.0947 22.1054 23.7490 23.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.6661 ( 825 PWs) bands (ev): 0.5787 0.5807 4.7403 4.8115 5.1223 5.2075 5.4435 5.4710 6.1604 6.1756 6.7071 6.7287 8.8318 8.8379 9.8530 9.8758 12.9248 12.9301 17.5505 17.5732 21.7395 21.7454 23.1359 23.1599 23.3974 23.4150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.8077 ( 823 PWs) bands (ev): 0.5768 0.5788 4.7310 4.8000 5.0802 5.1542 5.4059 5.4528 6.1493 6.1581 6.6013 6.6200 8.4068 8.4153 10.6367 10.6548 12.9983 13.0032 17.6580 17.6812 21.5712 21.5802 23.0132 23.0213 23.3854 23.3960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.4673 ( 829 PWs) bands (ev): 0.5756 0.5771 4.6124 4.6435 4.8184 4.8831 5.1764 5.2594 6.0994 6.1043 6.2416 6.2569 8.2332 8.2401 12.8453 12.8683 13.4129 13.4247 18.2628 18.2920 20.1617 20.1733 21.8443 21.8592 23.9088 23.9149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3256 ( 826 PWs) bands (ev): 0.2939 0.2960 4.5593 4.6042 4.7367 4.8016 5.0591 5.1468 6.0364 6.0447 6.1213 6.1311 8.5074 8.5196 13.9433 13.9499 14.3697 14.3764 18.3708 18.4044 20.0954 20.1361 21.0920 21.1204 24.1684 24.1718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.1839 ( 831 PWs) bands (ev): -0.1707 -0.1682 4.7502 4.7743 4.8293 4.9305 5.1779 5.3027 5.9598 5.9827 6.0340 6.0535 9.0809 9.0969 13.8323 13.8410 14.3064 14.3132 18.5379 18.5694 21.1000 21.1437 21.5532 21.5901 23.3096 23.3121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.0423 ( 836 PWs) bands (ev): -0.4509 -0.4487 4.8101 4.8469 4.9585 5.0399 5.3621 5.4535 5.8566 5.8876 6.0568 6.0821 10.1062 10.1206 12.2128 12.2272 14.4086 14.4158 19.7720 19.8027 21.4896 21.5163 21.8070 21.9056 22.0275 22.1070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.0994 ( 832 PWs) bands (ev): -0.3739 -0.3722 4.7926 4.8268 4.9384 4.9965 5.3408 5.4049 5.8900 5.9117 6.0414 6.0603 9.8677 9.8781 12.6019 12.6133 14.3822 14.3880 19.2873 19.3107 21.4061 21.4725 21.6735 21.7220 22.5018 22.5111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444 0.3214 ( 828 PWs) bands (ev): 0.7285 0.7294 4.3704 4.3860 4.5929 4.5991 4.8950 4.9200 6.1081 6.1101 6.1726 6.1742 8.2706 8.2744 14.6324 14.6333 14.6598 14.6618 17.4870 17.4960 19.8032 19.8074 20.1378 20.1382 24.8105 24.8113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9950 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.4631 ( 831 PWs) bands (ev): 0.7951 0.7959 4.3856 4.4061 4.6451 4.6928 4.9610 5.0147 6.1186 6.1313 6.2032 6.2109 8.2144 8.2188 13.6248 13.6396 14.3711 14.3749 18.0867 18.1007 19.6127 19.6856 20.4102 20.4751 24.8289 24.8345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444 0.6048 ( 828 PWs) bands (ev): 0.5904 0.5920 4.5536 4.5789 4.8491 4.8920 5.2558 5.2930 6.0811 6.0960 6.3388 6.3550 8.6615 8.6646 11.4327 11.4493 14.0655 14.0698 18.3357 18.3644 20.7842 20.8211 21.4392 21.4731 23.6781 23.6822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444 0.7464 ( 831 PWs) bands (ev): 0.5041 0.5064 4.5968 4.6301 4.9166 4.9723 5.3163 5.3548 6.0534 6.0697 6.4280 6.4469 9.1461 9.1552 10.4640 10.4864 13.9904 13.9943 18.3672 18.3955 21.7888 21.8284 22.0687 22.0946 22.5523 22.5720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.8881 ( 831 PWs) bands (ev): 0.6360 0.6381 4.4975 4.5178 4.7761 4.8228 5.1531 5.2141 6.0871 6.0943 6.2599 6.2740 8.2394 8.2496 12.5125 12.5286 14.2038 14.2071 18.4011 18.4261 20.3635 20.4130 21.0787 21.1281 24.1510 24.1548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444-0.3869 ( 833 PWs) bands (ev): 0.7426 0.7432 4.3238 4.3325 4.6342 4.6619 4.9425 4.9738 6.1033 6.1068 6.1766 6.1805 8.0837 8.0859 14.4177 14.4318 14.5456 14.5509 17.8868 17.8944 19.8222 19.9154 20.2686 20.3549 24.9359 24.9384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444-0.2453 ( 828 PWs) bands (ev): 0.5122 0.5145 4.4473 4.4844 4.6679 4.7001 4.9766 5.0469 6.0673 6.0755 6.1475 6.1572 8.2691 8.2800 14.2106 14.2194 14.7053 14.7097 17.9345 17.9521 20.0969 20.1838 20.5052 20.5842 24.5851 24.5870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8754 0.8356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444-0.1036 ( 826 PWs) bands (ev): 0.1903 0.1930 4.6069 4.6214 4.8209 4.8778 5.2284 5.3063 5.9748 5.9944 6.1998 6.2217 8.9553 8.9706 12.2648 12.2815 14.6406 14.6470 18.9641 18.9761 20.7725 20.9250 21.0117 21.1574 23.1164 23.1218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.0381 ( 826 PWs) bands (ev): 0.1168 0.1191 4.6397 4.6496 4.8789 4.9178 5.2936 5.3449 5.9484 5.9705 6.2381 6.2566 9.6158 9.6267 11.2548 11.2749 14.5983 14.6045 19.2330 19.2482 21.1460 21.2151 21.3655 21.4349 22.3940 22.4036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.1797 ( 828 PWs) bands (ev): 0.3623 0.3640 4.5537 4.5742 4.7406 4.7913 5.1095 5.1589 6.0346 6.0475 6.1618 6.1739 8.6935 8.6995 13.0713 13.0833 14.6613 14.6661 18.4181 18.4256 20.2791 20.4658 20.5291 20.7038 24.0699 24.0747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0003 0.0771 ( 851 PWs) bands (ev): -1.2858 -1.2849 5.0991 5.1131 5.1492 5.1625 5.6882 5.7302 5.8120 5.8332 5.8398 5.8497 11.8690 11.8856 13.0519 13.0612 13.2353 13.2398 18.4563 18.4651 22.4475 22.4583 23.5104 23.5383 23.7145 23.7527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0003 0.2187 ( 834 PWs) bands (ev): -0.9011 -0.8996 4.9293 4.9759 5.1036 5.1443 5.5592 5.6184 5.8236 5.8401 5.9145 5.9430 11.0179 11.0325 12.7871 12.7926 13.3908 13.3987 19.7273 19.7571 21.6524 21.6776 22.1703 22.1899 23.2976 23.3086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0003 0.3604 ( 834 PWs) bands (ev): -0.3286 -0.3270 4.7805 4.8059 5.0677 5.1104 5.5751 5.6299 5.8769 5.8931 6.0787 6.1086 10.3800 10.3929 12.1803 12.1908 12.7832 12.7891 18.5378 18.5514 20.8687 20.8772 22.4067 22.4155 23.7959 23.8006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0003 0.5021 ( 826 PWs) bands (ev): 0.0927 0.0937 5.0075 5.0420 5.2151 5.2321 5.6913 5.7415 6.0423 6.0572 6.3115 6.3318 9.7500 9.7644 11.3526 11.4595 11.5048 11.6029 16.3776 16.3882 20.4760 20.4786 24.2039 24.2156 25.1486 25.1607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0003 0.6437 ( 819 PWs) bands (ev): 0.2247 0.2255 4.9728 5.0027 5.7260 5.7728 5.9056 5.9154 6.3366 6.3448 7.0552 7.0616 8.6019 8.6089 10.2121 10.2417 11.0340 11.0508 15.4990 15.5067 20.2316 20.2327 25.7980 25.8013 26.9139 26.9224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0003-0.6313 ( 819 PWs) bands (ev): 0.2266 0.2275 4.9743 5.0044 5.6983 5.7416 5.8757 5.9007 6.3104 6.3295 6.9165 6.9369 8.7699 8.7775 10.3097 10.3391 11.0595 11.0796 15.5128 15.5237 20.2298 20.2312 25.4557 25.4649 26.5835 26.5946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0003-0.4896 ( 825 PWs) bands (ev): 0.0803 0.0814 5.0058 5.0325 5.1189 5.1419 5.6666 5.7197 6.0247 6.0451 6.2925 6.3169 9.8675 9.8738 11.4758 11.5580 11.6685 11.7417 16.4692 16.4871 20.4700 20.4732 23.7336 23.7460 24.8609 24.8718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0003-0.3480 ( 837 PWs) bands (ev): -0.3707 -0.3694 4.7681 4.7794 5.0742 5.1168 5.5686 5.6204 5.8665 5.8742 6.0663 6.0905 10.5314 10.5385 12.2473 12.2564 12.8618 12.8723 18.7595 18.7820 20.8153 20.8251 22.0464 22.0589 23.6598 23.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0003-0.2063 ( 841 PWs) bands (ev): -0.9441 -0.9433 4.9581 4.9810 5.1125 5.1501 5.5862 5.6244 5.8109 5.8222 5.9037 5.9201 11.2323 11.2402 12.8274 12.8307 13.3073 13.3159 19.5067 19.5214 21.8156 21.8301 22.3360 22.3418 23.3114 23.3202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0003-0.0646 ( 849 PWs) bands (ev): -1.3028 -1.3022 5.1131 5.1200 5.1460 5.1657 5.7200 5.7368 5.8080 5.8147 5.8342 5.8383 12.1256 12.1373 12.9193 12.9242 13.1574 13.1600 18.3725 18.3774 22.6562 22.6622 23.4780 23.4820 23.6749 23.6948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1108 0.1574 ( 837 PWs) bands (ev): -0.9925 -0.9911 4.9963 5.0352 5.0847 5.1436 5.5566 5.6203 5.7994 5.8314 5.9072 5.9306 11.2646 11.2791 12.5065 12.5127 13.7565 13.7616 19.4028 19.4175 21.8005 21.8297 22.7110 22.7351 23.5369 23.5628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1108 0.2991 ( 839 PWs) bands (ev): -0.4708 -0.4690 4.7824 4.8125 5.0397 5.1115 5.4524 5.5322 5.8488 5.8720 6.0533 6.0755 10.5079 10.5194 11.9499 11.9662 13.8087 13.8141 20.0188 20.0793 20.7747 20.8248 21.2586 21.2669 23.6227 23.6426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1108 0.4408 ( 829 PWs) bands (ev): 0.0419 0.0437 4.8652 4.8797 5.0289 5.0924 5.4995 5.5893 5.9716 5.9864 6.2604 6.2787 9.9584 9.9689 11.1881 11.2160 12.7229 12.7336 17.6510 17.6671 20.8059 20.8139 22.1634 22.1720 25.1654 25.1802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1108 0.5824 ( 824 PWs) bands (ev): 0.2626 0.2642 4.9671 5.0328 5.4713 5.5211 5.7076 5.7535 6.1878 6.2068 6.6839 6.6985 9.2433 9.2494 10.4950 10.5498 11.0534 11.0940 16.4409 16.4526 20.5137 20.5153 23.8727 23.8782 26.4055 26.4224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1108 0.7241 ( 819 PWs) bands (ev): 0.2911 0.2928 4.9578 5.0194 5.5988 5.6827 5.8476 5.8787 6.3249 6.3390 7.6897 7.7013 8.1288 8.1304 10.2061 10.2884 10.4872 10.5485 16.1721 16.1823 20.4261 20.4265 25.1524 25.1540 25.8408 25.8508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1108-0.5509 ( 827 PWs) bands (ev): 0.2384 0.2400 4.9706 5.0380 5.3640 5.3971 5.6410 5.7061 6.1292 6.1459 6.5361 6.5467 9.4539 9.4615 10.6292 10.6746 11.3907 11.4222 16.6096 16.6220 20.5627 20.5651 23.4746 23.4809 26.3035 26.3247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1108-0.4093 ( 831 PWs) bands (ev): -0.0516 -0.0498 4.7938 4.8108 5.0250 5.0955 5.4771 5.5666 5.9377 5.9534 6.2074 6.2278 10.0777 10.0884 11.3618 11.3867 13.0525 13.0602 18.0978 18.1149 20.8914 20.9026 21.8212 21.8309 24.8270 24.8394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1108-0.2676 ( 839 PWs) bands (ev): -0.5993 -0.5976 4.8274 4.8617 5.0466 5.1165 5.4614 5.5380 5.8319 5.8583 6.0156 6.0378 10.6482 10.6601 12.0992 12.1134 13.8993 13.9048 20.1989 20.2666 20.9527 21.0135 21.3694 21.3897 23.3710 23.3903 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 = 0.1111 0.1108-0.1259 ( 836 PWs) bands (ev): -1.0759 -1.0746 5.0256 5.0635 5.1010 5.1524 5.5972 5.6545 5.7952 5.8246 5.8865 5.9100 11.4839 11.4993 12.5835 12.5880 13.5943 13.5991 19.2088 19.2195 21.9574 21.9829 22.8707 22.8919 23.7672 23.8245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1108 0.0157 ( 841 PWs) bands (ev): -1.2280 -1.2268 5.0639 5.1060 5.1421 5.1654 5.6933 5.7371 5.7893 5.7933 5.8593 5.8800 12.3326 12.3608 12.6112 12.6290 12.8904 12.9055 18.8585 18.8633 22.4274 22.4336 23.3568 23.4223 23.5757 23.6706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2219 0.2378 ( 832 PWs) bands (ev): -0.4008 -0.3990 4.7990 4.8336 4.9497 5.0082 5.3545 5.4198 5.8788 5.9022 6.0459 6.0656 9.9857 9.9966 12.4243 12.4365 14.3910 14.3970 19.4409 19.4650 21.4263 21.4774 21.7435 21.7731 22.3517 22.3663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2219 0.3794 ( 827 PWs) bands (ev): 0.1236 0.1256 4.6588 4.6809 4.9130 4.9927 5.2996 5.3857 5.9719 5.9828 6.2152 6.2309 9.3964 9.4066 11.7795 11.7985 13.9705 13.9762 19.3466 19.3680 19.8830 19.8883 21.7444 21.7495 23.2703 23.2850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2219 0.5211 ( 824 PWs) bands (ev): 0.4061 0.4081 4.8524 4.9138 5.0954 5.1650 5.3935 5.5069 6.1148 6.1262 6.4917 6.5098 8.9640 8.9749 11.0171 11.0496 12.1642 12.1890 17.9986 18.0135 20.8087 20.8187 22.0968 22.1039 24.4435 24.4555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2219 0.6628 ( 822 PWs) bands (ev): 0.4344 0.4367 4.9013 4.9885 5.3664 5.4686 5.6049 5.6688 6.2487 6.2633 7.3133 7.3366 8.6540 8.6605 9.7253 9.7431 11.1294 11.1462 17.5122 17.5241 21.1077 21.1099 23.4428 23.4491 24.3767 24.3857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2219 0.8044 ( 831 PWs) bands (ev): 0.4277 0.4299 4.8937 4.9822 5.3281 5.4104 5.5821 5.6100 6.2061 6.2231 6.9964 7.0046 8.6951 8.7053 10.1823 10.2004 11.3396 11.3490 17.6087 17.6207 21.1225 21.1296 22.8485 22.8602 24.8332 24.8410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2219-0.4706 ( 830 PWs) bands (ev): 0.3312 0.3333 4.7978 4.8285 5.0145 5.0552 5.3542 5.4471 6.0429 6.0614 6.3752 6.3871 9.0213 9.0345 11.3230 11.3427 12.8617 12.8731 18.3586 18.3756 20.6185 20.6323 21.8899 21.9054 24.3341 24.3461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2219-0.3289 ( 832 PWs) bands (ev): -0.0612 -0.0589 4.6839 4.7094 4.9124 4.9793 5.3031 5.3869 5.9224 5.9468 6.1590 6.1793 9.4649 9.4788 12.0991 12.1155 14.3229 14.3296 19.6241 19.7042 20.1371 20.2110 21.7632 21.7747 22.9445 22.9631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2219-0.1872 ( 834 PWs) bands (ev): -0.5795 -0.5774 4.8513 4.8937 4.9756 5.0795 5.3905 5.4963 5.8509 5.8809 6.0026 6.0321 10.1303 10.1459 12.7096 12.7211 14.1504 14.1600 19.5878 19.6130 21.5127 21.5345 21.8675 21.9045 22.6062 22.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2219-0.0456 ( 837 PWs) bands (ev): -0.8807 -0.8789 4.9244 4.9683 5.0906 5.1555 5.5802 5.6562 5.8026 5.8149 5.9297 5.9641 11.1761 11.1918 12.6873 12.6966 13.1659 13.1806 19.8944 19.9009 21.4209 21.4554 21.8924 21.9178 23.5934 23.6107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2219 0.0961 ( 841 PWs) bands (ev): -0.8114 -0.8097 4.9138 4.9509 5.0947 5.1121 5.5479 5.5881 5.8252 5.8407 5.9350 5.9632 10.9453 10.9570 12.6459 12.6526 13.4474 13.4530 19.7773 19.7952 21.4954 21.5265 21.9248 21.9558 23.1792 23.1833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3330 0.3181 ( 827 PWs) bands (ev): 0.3227 0.3244 4.5673 4.5862 4.7629 4.8111 5.1449 5.1932 6.0225 6.0364 6.1689 6.1817 8.7774 8.7839 12.8394 12.8521 14.6535 14.6586 18.5464 18.5526 20.3572 20.5377 20.6121 20.7808 23.8951 23.8994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3330 0.4598 ( 821 PWs) bands (ev): 0.6116 0.6133 4.5939 4.6156 4.8199 4.9082 5.1840 5.2798 6.1017 6.1136 6.2940 6.3079 8.4491 8.4560 12.1706 12.1943 13.5264 13.5415 19.0679 19.1808 19.2750 19.3847 21.7971 21.8023 23.8125 23.8191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3330 0.6015 ( 825 PWs) bands (ev): 0.5887 0.5909 4.7528 4.8071 5.1003 5.1815 5.3721 5.4814 6.1635 6.1758 6.6550 6.6883 8.4933 8.5013 10.7732 10.7974 12.2424 12.2644 18.6142 18.6360 20.5859 20.6056 22.9478 22.9673 23.2587 23.2741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3330 0.7431 ( 827 PWs) bands (ev): 0.5464 0.5488 4.7815 4.8523 5.2089 5.2936 5.4341 5.4834 6.1691 6.1864 6.8808 6.8947 8.9211 8.9229 9.7317 9.7538 12.1050 12.1192 18.5134 18.5274 21.2715 21.2842 22.7321 22.7381 23.4039 23.4073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3330 0.8848 ( 827 PWs) bands (ev): 0.5894 0.5915 4.6913 4.7486 5.0210 5.0470 5.3432 5.3744 6.1173 6.1365 6.4708 6.4776 8.2859 8.2931 11.5864 11.5966 12.7250 12.7362 18.8547 18.8695 19.9957 20.0061 22.7365 22.7412 23.5609 23.5696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3330-0.3902 ( 828 PWs) bands (ev): 0.4840 0.4863 4.5368 4.5514 4.7964 4.8259 5.1781 5.2329 6.0445 6.0579 6.2373 6.2486 8.4498 8.4624 12.5738 12.5880 14.2804 14.2876 18.8247 18.8376 19.8565 19.8724 21.4060 21.4149 23.8891 23.8937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3330-0.2486 ( 835 PWs) bands (ev): 0.0778 0.0806 4.6396 4.6747 4.7920 4.9064 5.1687 5.2924 5.9746 5.9912 6.1217 6.1485 8.8683 8.8851 13.1788 13.1934 14.4831 14.4940 18.8252 18.8436 20.2622 20.3215 21.5114 21.5522 23.3262 23.3346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3330-0.1069 ( 836 PWs) bands (ev): -0.3124 -0.3099 4.7499 4.7843 4.9538 5.0794 5.3650 5.4983 5.8965 5.9079 6.0642 6.1028 9.7081 9.7252 12.8122 12.8265 13.7223 13.7366 19.6901 19.7242 20.0805 20.0888 22.1264 22.1394 22.9756 22.9959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3330 0.0348 ( 835 PWs) bands (ev): -0.4036 -0.4015 4.7848 4.8117 5.0276 5.0841 5.4471 5.5141 5.8659 5.8876 6.0704 6.0993 10.3897 10.4035 11.9381 11.9546 13.7301 13.7410 19.7111 19.7179 20.7054 20.7331 21.4540 21.4678 23.6195 23.6396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3330 0.1765 ( 832 PWs) bands (ev): -0.1399 -0.1382 4.7239 4.7454 4.9363 4.9408 5.3077 5.3437 5.9485 5.9536 6.0761 6.0935 9.4192 9.4277 13.0722 13.0786 13.9058 13.9124 19.1769 19.2106 20.0618 20.1033 22.1568 22.1630 23.0357 23.0455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4441 0.3985 ( 833 PWs) bands (ev): 0.7779 0.7787 4.4081 4.4282 4.6652 4.7155 4.9876 5.0439 6.1177 6.1308 6.2086 6.2179 8.2296 8.2340 13.3977 13.4125 14.3329 14.3367 18.1571 18.1733 19.6747 19.7426 20.5055 20.5666 24.7581 24.7636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4441 0.5401 ( 827 PWs) bands (ev): 0.6448 0.6465 4.5979 4.6228 4.8160 4.9122 5.1707 5.2741 6.1140 6.1275 6.2938 6.3087 8.3717 8.3789 12.2892 12.3167 13.3832 13.4028 18.9615 19.0250 19.3556 19.4140 21.8176 21.8228 23.8842 23.8900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4441 0.6818 ( 828 PWs) bands (ev): 0.4784 0.4807 4.7080 4.7391 5.0047 5.0663 5.3150 5.3953 6.0767 6.0908 6.4806 6.4926 9.2218 9.2310 10.4050 10.4302 13.1154 13.1276 19.1395 19.1644 20.3291 20.3610 21.8582 21.8595 23.8556 23.8697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4441 0.8235 ( 830 PWs) bands (ev): 0.5245 0.5267 4.6619 4.6996 4.9522 4.9893 5.3021 5.3548 6.0753 6.0933 6.4017 6.4127 8.5600 8.5717 11.4586 11.4741 13.2607 13.2718 19.2582 19.2625 19.6827 19.6851 22.3462 22.3535 23.6290 23.6405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4441 0.9652 ( 827 PWs) bands (ev): 0.6920 0.6935 4.4801 4.5073 4.7556 4.7812 5.1059 5.1390 6.1024 6.1124 6.2286 6.2356 8.1171 8.1214 13.1317 13.1420 13.9493 13.9554 18.4960 18.5125 19.7437 19.7562 21.2134 21.2265 24.4526 24.4563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4441-0.3099 ( 823 PWs) bands (ev): 0.6316 0.6339 4.4222 4.4505 4.6740 4.7544 5.0000 5.0989 6.0858 6.0885 6.1839 6.2018 8.1763 8.1865 13.7033 13.7231 14.3950 14.4041 18.3710 18.3899 19.6427 19.7319 20.8191 20.8929 24.4919 24.4960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4441-0.1682 ( 829 PWs) bands (ev): 0.3117 0.3146 4.6070 4.6372 4.7896 4.9269 5.1578 5.3149 6.0262 6.0313 6.1814 6.2160 8.5950 8.6126 13.0481 13.0730 13.8446 13.8546 18.9634 19.0240 19.5162 19.5432 21.9443 21.9658 23.3747 23.3856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4441-0.0265 ( 830 PWs) bands (ev): 0.1083 0.1108 4.7137 4.7165 4.9355 5.0229 5.3101 5.4149 5.9657 5.9821 6.2572 6.2865 9.5817 9.5970 11.3033 11.3260 13.7973 13.8069 19.2106 19.2532 20.4505 20.4770 21.3513 21.3636 23.8366 23.8543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4441 0.1151 ( 824 PWs) bands (ev): 0.2133 0.2150 4.6767 4.6836 4.9036 4.9253 5.2962 5.3270 5.9979 6.0116 6.2219 6.2386 9.1335 9.1408 12.0755 12.0890 13.7968 13.8040 19.0099 19.0212 19.8241 19.8387 22.0188 22.0348 23.4061 23.4223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4441 0.2568 ( 825 PWs) bands (ev): 0.5535 0.5544 4.5317 4.5399 4.7268 4.7305 5.0702 5.0758 6.0780 6.0891 6.1841 6.1891 8.4398 8.4400 13.6970 13.7022 13.9289 13.9332 18.3891 18.3949 19.5188 19.5337 21.0439 21.0493 24.4594 24.4660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4448-0.2444 ( 828 PWs) bands (ev): 0.5248 0.5263 4.5176 4.5483 4.7213 4.7972 5.0562 5.1399 6.0622 6.0785 6.1866 6.1994 8.4733 8.4823 13.6667 13.6902 13.8549 13.8686 18.4709 18.5009 19.3961 19.4236 21.2138 21.2362 24.0953 24.0996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4448-0.1027 ( 827 PWs) bands (ev): 0.1960 0.1979 4.6567 4.6794 4.9030 4.9863 5.2890 5.3795 5.9936 6.0019 6.2275 6.2424 9.2262 9.2362 11.8971 11.9167 13.8153 13.8219 19.1149 19.1369 19.8547 19.8626 21.8681 21.8732 23.3044 23.3183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4448 0.0390 ( 831 PWs) bands (ev): 0.1225 0.1248 4.6962 4.7085 4.9456 5.0148 5.3220 5.4103 5.9609 5.9815 6.2543 6.2726 9.4980 9.5106 11.4098 11.4297 13.8172 13.8251 19.2195 19.2451 20.2759 20.2949 21.5306 21.5407 23.8168 23.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4448 0.1806 ( 829 PWs) bands (ev): 0.3495 0.3515 4.5938 4.6164 4.8104 4.8706 5.1688 5.2513 6.0308 6.0409 6.1810 6.1926 8.5381 8.5503 13.2109 13.2245 13.8406 13.8492 18.7839 18.8301 19.6861 19.7189 21.7386 21.7471 23.7246 23.7313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4448 0.3223 ( 826 PWs) bands (ev): 0.6555 0.6564 4.4158 4.4248 4.6766 4.7601 4.9917 5.0787 6.0973 6.1037 6.1761 6.1905 8.1645 8.1684 13.6126 13.6282 14.4689 14.4745 18.3859 18.3947 19.7165 19.8269 20.7036 20.7967 24.6572 24.6610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4448-0.9527 ( 823 PWs) bands (ev): 0.6749 0.6771 4.4935 4.5286 4.7443 4.8483 5.0677 5.2003 6.1099 6.1189 6.2243 6.2506 8.1275 8.1349 12.9777 13.0048 13.8518 13.8663 18.7131 18.7745 19.5715 19.6183 21.4137 21.4589 24.2096 24.2145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4448-0.8110 ( 829 PWs) bands (ev): 0.5069 0.5094 4.6701 4.7012 4.9538 5.0196 5.2706 5.3879 6.0862 6.0921 6.4208 6.4490 8.6477 8.6627 11.2766 11.3004 13.1908 13.2007 19.1658 19.2535 20.0373 20.0999 22.1334 22.1431 23.5647 23.5785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4448-0.6694 ( 828 PWs) bands (ev): 0.4879 0.4897 4.6843 4.7269 5.0020 5.0470 5.3248 5.3661 6.0792 6.0919 6.4759 6.4927 9.1343 9.1418 10.5545 10.5753 13.1178 13.1229 19.1415 19.1949 20.1577 20.1882 22.1125 22.1220 23.7908 23.8093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4448-0.5277 ( 826 PWs) bands (ev): 0.6730 0.6737 4.5615 4.5881 4.8261 4.8420 5.1813 5.2060 6.1086 6.1261 6.2888 6.3062 8.3402 8.3472 12.4715 12.4786 13.4804 13.4873 18.7529 18.7900 19.4428 19.4563 21.7060 21.7240 24.1679 24.1765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4448-0.3860 ( 827 PWs) bands (ev): 0.7818 0.7827 4.3878 4.4149 4.6570 4.6739 4.9981 5.0365 6.1084 6.1178 6.2208 6.2281 8.2371 8.2465 13.4800 13.4808 14.4038 14.4065 18.0813 18.0929 19.7975 19.8093 20.3853 20.3974 24.8026 24.8095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3337-0.1640 ( 837 PWs) bands (ev): -0.1667 -0.1654 4.6981 4.7180 4.9370 5.0118 5.3174 5.3922 5.9280 5.9393 6.0782 6.0961 9.5040 9.5124 13.0848 13.0912 13.8233 13.8342 19.2615 19.3070 19.9919 20.0184 22.3267 22.3321 22.6962 22.7098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3337-0.0223 ( 836 PWs) bands (ev): -0.4019 -0.4002 4.7630 4.7900 5.0360 5.1086 5.4501 5.5307 5.8608 5.8804 6.0725 6.0943 10.4342 10.4451 11.8862 11.9036 13.7415 13.7467 19.7502 19.7883 20.7903 20.8117 21.2889 21.3010 23.6855 23.7003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3337 0.1193 ( 833 PWs) bands (ev): -0.2785 -0.2765 4.7322 4.7700 4.9735 5.0450 5.3649 5.4501 5.9069 5.9254 6.0642 6.0870 9.6125 9.6263 12.8854 12.8963 13.7587 13.7663 19.5241 19.6086 20.2203 20.2940 22.3752 22.3929 22.7590 22.7837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3337 0.2610 ( 829 PWs) bands (ev): 0.1256 0.1273 4.6102 4.6647 4.7972 4.8831 5.1665 5.2472 6.0031 6.0119 6.1109 6.1354 8.8185 8.8309 13.0448 13.0499 14.5992 14.6050 18.8352 18.8635 20.3904 20.4850 21.2749 21.3449 23.6195 23.6232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3337 0.4027 ( 828 PWs) bands (ev): 0.5062 0.5071 4.5438 4.5491 4.7955 4.8804 5.1576 5.2446 6.0696 6.0805 6.2212 6.2462 8.4263 8.4334 12.4343 12.4462 14.1536 14.1588 19.0401 19.0902 19.7184 19.7672 21.5367 21.5774 23.9045 23.9073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3337-0.8724 ( 825 PWs) bands (ev): 0.5830 0.5848 4.7143 4.7447 5.0367 5.0943 5.3097 5.4275 6.1358 6.1468 6.5005 6.5284 8.2975 8.3030 11.4296 11.4565 12.5523 12.5737 18.8049 18.8550 20.3787 20.4063 22.7636 22.7733 23.4064 23.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3337-0.7307 ( 827 PWs) bands (ev): 0.5499 0.5518 4.7802 4.8275 5.2244 5.2730 5.4158 5.4800 6.1792 6.1844 6.8998 6.9151 9.0536 9.0581 9.5847 9.6132 12.0739 12.0821 18.5201 18.5490 21.4261 21.4379 22.7226 22.7259 23.3237 23.3412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3337-0.5890 ( 828 PWs) bands (ev): 0.6109 0.6122 4.7214 4.7579 5.0937 5.1248 5.3846 5.4112 6.1527 6.1694 6.6197 6.6496 8.4674 8.4791 10.9733 10.9843 12.3464 12.3527 18.6447 18.6803 20.3223 20.3327 22.8472 22.8648 23.5017 23.5135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3337-0.4473 ( 826 PWs) bands (ev): 0.6204 0.6214 4.5515 4.5740 4.7999 4.8334 5.1879 5.2396 6.0811 6.0938 6.3016 6.3218 8.4770 8.4891 12.2935 12.2966 13.7430 13.7565 18.9061 18.9862 19.3503 19.4011 21.6441 21.6628 23.8573 23.8643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3337-0.3057 ( 831 PWs) bands (ev): 0.2956 0.2967 4.5760 4.5840 4.7463 4.7920 5.1526 5.2047 6.0079 6.0117 6.1787 6.1926 8.8229 8.8319 12.9689 12.9717 14.6637 14.6669 18.4933 18.5115 20.3814 20.3978 20.7771 20.7933 23.7044 23.7099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2226-0.0837 ( 843 PWs) bands (ev): -0.8256 -0.8246 4.9023 4.9238 5.1051 5.1448 5.5683 5.6099 5.8171 5.8250 5.9341 5.9525 11.0604 11.0681 12.7236 12.7270 13.2741 13.2837 19.7966 19.8184 21.4607 21.4771 21.9035 21.9179 23.3094 23.3155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2226 0.0580 ( 837 PWs) bands (ev): -0.8614 -0.8599 4.9078 4.9502 5.1069 5.1488 5.5684 5.6253 5.8187 5.8354 5.9272 5.9553 11.0669 11.0808 12.6801 12.6871 13.2797 13.2874 19.8862 19.9177 21.5102 21.5419 21.9550 21.9743 23.3725 23.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2226 0.1997 ( 828 PWs) bands (ev): -0.5331 -0.5314 4.8209 4.8947 4.9916 5.0319 5.3877 5.4503 5.8856 5.8974 5.9962 6.0297 10.0302 10.0464 12.5791 12.5797 14.3122 14.3192 19.5985 19.6474 21.5916 21.6336 21.9526 21.9922 22.4669 22.4847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2226 0.3414 ( 830 PWs) bands (ev): -0.0153 -0.0140 4.6706 4.7068 4.9270 4.9746 5.3161 5.3634 5.9548 5.9682 6.1488 6.1783 9.3983 9.4128 11.9692 11.9724 14.2588 14.2642 19.7861 19.8590 19.9845 20.0649 21.7876 21.8054 23.1643 23.1668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2226 0.4830 ( 828 PWs) bands (ev): 0.3459 0.3465 4.8322 4.8457 5.0369 5.0911 5.3862 5.4482 6.0702 6.0865 6.3784 6.4062 8.9723 8.9837 11.2251 11.2380 12.6393 12.6504 18.3089 18.3302 20.8364 20.8448 22.0602 22.0672 24.3502 24.3559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2226-0.7920 ( 825 PWs) bands (ev): 0.4293 0.4306 4.9187 4.9500 5.3683 5.4068 5.5652 5.6314 6.2298 6.2349 7.0911 7.1076 8.6644 8.6716 10.0691 10.0894 11.2233 11.2399 17.6135 17.6264 21.1452 21.1506 23.3174 23.3249 24.5116 24.5198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2226-0.6503 ( 827 PWs) bands (ev): 0.4475 0.4486 4.9130 4.9463 5.3687 5.4054 5.6091 5.6195 6.2395 6.2510 7.2194 7.2384 8.7029 8.7093 9.8652 9.8768 11.1811 11.1865 17.5332 17.5487 21.0958 21.0986 23.0465 23.0582 24.7834 24.8027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2226-0.5087 ( 823 PWs) bands (ev): 0.4150 0.4158 4.8337 4.8509 5.0658 5.0921 5.3790 5.4305 6.0897 6.1059 6.4724 6.4929 9.0138 9.0213 11.1537 11.1583 12.3982 12.4126 18.0438 18.0717 20.6830 20.6881 21.8920 21.9046 24.4465 24.4663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2226-0.3670 ( 833 PWs) bands (ev): 0.0990 0.0998 4.6473 4.6646 4.9050 4.9447 5.3098 5.3479 5.9545 5.9630 6.2192 6.2335 9.4525 9.4581 11.9341 11.9368 14.1065 14.1215 19.4038 19.5263 19.7191 19.8105 21.6716 21.6849 23.1433 23.1603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2226-0.2253 ( 837 PWs) bands (ev): -0.4367 -0.4361 4.8098 4.8172 4.9717 5.0115 5.3818 5.4173 5.8713 5.8796 6.0457 6.0556 10.0707 10.0752 12.5732 12.5750 14.3014 14.3041 19.4013 19.4194 21.5009 21.5227 21.8056 21.8203 22.2588 22.2663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1115-0.0033 ( 849 PWs) bands (ev): -1.2265 -1.2257 5.0554 5.0880 5.1575 5.1730 5.6860 5.7272 5.8045 5.8054 5.8526 5.8699 12.3633 12.3912 12.6774 12.6918 12.8011 12.8070 18.8646 18.8673 22.4300 22.4317 23.3956 23.5077 23.5998 23.6110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1115 0.1384 ( 835 PWs) bands (ev): -1.0419 -1.0406 4.9939 5.0649 5.1143 5.1272 5.5683 5.6302 5.8274 5.8355 5.8849 5.9180 11.2794 11.2992 12.5439 12.5480 13.7714 13.7761 19.3415 19.3656 21.8453 21.8495 22.7384 22.7708 23.9198 23.9569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1115 0.2800 ( 828 PWs) bands (ev): -0.5491 -0.5475 4.8045 4.8554 5.0649 5.0831 5.4695 5.5120 5.8619 5.8749 6.0156 6.0501 10.4968 10.5162 12.0293 12.0348 13.9086 13.9170 20.2566 20.3468 20.8937 20.9860 21.3094 21.3114 23.5580 23.5609 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1115 0.4217 ( 836 PWs) bands (ev): -0.0187 -0.0177 4.8364 4.8539 5.0476 5.0682 5.5291 5.5393 5.9592 5.9746 6.2101 6.2396 9.9585 9.9774 11.3000 11.3049 12.8926 12.8955 17.9631 17.9696 20.8772 20.8804 22.2193 22.2200 25.1139 25.1154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1115 0.5634 ( 822 PWs) bands (ev): 0.2439 0.2441 4.9991 5.0032 5.4437 5.4573 5.6809 5.7161 6.1633 6.1748 6.5751 6.5983 9.3249 9.3436 10.6344 10.6357 11.1836 11.1959 16.5855 16.5867 20.5565 20.5576 23.9626 23.9665 26.3412 26.3455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1115-0.7116 ( 824 PWs) bands (ev): 0.2958 0.2964 4.9849 4.9869 5.6310 5.6334 5.8464 5.8681 6.3312 6.3350 7.7871 7.7998 8.0274 8.0294 10.3386 10.3460 10.4222 10.4264 16.1814 16.1881 20.4226 20.4232 25.1405 25.1498 25.9681 25.9842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1115-0.5700 ( 826 PWs) bands (ev): 0.2690 0.2697 4.9934 4.9989 5.4008 5.4488 5.6696 5.6945 6.1598 6.1758 6.6320 6.6394 9.3419 9.3514 10.6516 10.6551 11.2051 11.2162 16.4771 16.4927 20.5105 20.5122 23.4938 23.5044 26.5424 26.5757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1115-0.4283 ( 836 PWs) bands (ev): 0.0223 0.0231 4.8043 4.8249 5.0441 5.0622 5.5087 5.5177 5.9645 5.9669 6.2517 6.2697 10.0351 10.0424 11.3348 11.3387 12.8866 12.9050 17.7807 17.8079 20.8065 20.8091 21.8532 21.8588 25.0231 25.0294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1115-0.2866 ( 841 PWs) bands (ev): -0.5129 -0.5123 4.8030 4.8038 5.0692 5.0802 5.4869 5.4913 5.8477 5.8501 6.0460 6.0570 10.6255 10.6299 12.0710 12.0734 13.8235 13.8360 20.1349 20.2048 20.6617 20.7107 21.2684 21.2697 23.5394 23.5577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1115-0.1450 ( 837 PWs) bands (ev): -1.0222 -1.0221 5.0130 5.0155 5.1297 5.1309 5.6065 5.6091 5.8073 5.8078 5.9016 5.9032 11.4561 11.4569 12.5729 12.5733 13.5975 13.5988 19.2664 19.2677 21.8924 21.8926 22.8958 22.8994 23.6974 23.7004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0007 0.1541 ( 833 PWs) bands (ev): -0.7681 -0.7662 4.9413 4.9524 5.0220 5.0866 5.4309 5.5271 5.8746 5.9046 5.9116 5.9282 10.2177 10.2331 13.5683 13.5763 13.7050 13.7101 19.0923 19.1235 22.1426 22.1523 22.4184 22.4426 22.7298 22.7563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0007 0.2958 ( 831 PWs) bands (ev): -0.2672 -0.2652 4.7313 4.7762 4.9433 5.0155 5.3186 5.4065 5.9237 5.9390 6.0474 6.0703 9.4532 9.4675 13.1690 13.1764 13.9245 13.9327 19.3346 19.3976 20.4239 20.4760 22.3526 22.3567 22.7432 22.7558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0007 0.4375 ( 831 PWs) bands (ev): 0.2068 0.2083 4.7798 4.7968 4.9518 5.0221 5.3749 5.4634 6.0196 6.0325 6.2246 6.2462 8.9488 8.9614 12.4958 12.5407 12.7325 12.7659 17.9901 18.0122 20.5559 20.5641 22.9125 22.9507 23.1286 23.1650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0007 0.5791 ( 827 PWs) bands (ev): 0.3863 0.3878 4.9028 4.9662 5.3250 5.3731 5.5596 5.6192 6.1905 6.1965 6.6647 6.6792 8.5665 8.5765 10.6903 10.7114 11.9965 12.0054 16.8728 16.8886 20.9615 20.9660 23.8669 23.8819 24.4983 24.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0007 0.7208 ( 820 PWs) bands (ev): 0.4099 0.4116 4.9052 4.9686 5.4518 5.5402 5.6768 5.6988 6.2543 6.2681 7.3256 7.3442 8.4774 8.4801 9.4656 9.4818 11.8126 11.8158 16.5950 16.6103 20.9511 20.9534 24.4723 24.4792 25.2384 25.2442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0007-0.5542 ( 824 PWs) bands (ev): 0.3971 0.3986 4.8923 4.9490 5.1980 5.2565 5.4937 5.5800 6.1634 6.1879 6.5047 6.5354 8.7085 8.7195 11.1322 11.1561 12.0808 12.0953 16.9598 16.9793 20.8180 20.8236 23.4374 23.4613 24.0150 24.0320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0007-0.4126 ( 829 PWs) bands (ev): 0.1654 0.1669 4.6965 4.7167 4.9302 5.0084 5.3385 5.4262 5.9930 6.0115 6.1952 6.2169 9.1469 9.1561 12.6453 12.6670 13.0923 13.1053 18.2655 18.2943 20.1532 20.1580 22.6714 22.7223 22.8105 22.8613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0007-0.2709 ( 836 PWs) bands (ev): -0.3549 -0.3536 4.7681 4.7905 4.9512 5.0233 5.3359 5.4045 5.9074 5.9200 6.0203 6.0367 9.7158 9.7240 13.2728 13.2770 13.9456 13.9552 19.0947 19.1218 20.7974 20.8142 22.2648 22.2683 22.6453 22.6549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0007-0.1292 ( 834 PWs) bands (ev): -0.8308 -0.8297 4.9631 4.9756 5.0498 5.0936 5.4909 5.5418 5.8612 5.8782 5.8920 5.9090 10.5856 10.5945 13.2841 13.2886 13.6613 13.6646 19.0977 19.1149 22.1514 22.1638 22.5528 22.5700 22.7795 22.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0007 0.0124 ( 836 PWs) bands (ev): -0.9911 -0.9896 4.9954 5.0346 5.0826 5.1444 5.5536 5.6206 5.8000 5.8330 5.9077 5.9317 11.2202 11.2350 12.5535 12.5595 13.7558 13.7611 19.4013 19.4165 21.7899 21.8174 22.7298 22.7525 23.4897 23.5130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1104 0.2345 ( 831 PWs) bands (ev): -0.4170 -0.4147 4.8017 4.8382 4.9387 5.0274 5.3404 5.4397 5.8709 5.9011 6.0501 6.0757 9.8675 9.8827 12.5376 12.5511 14.4007 14.4081 19.5063 19.5370 21.5429 21.6031 21.8013 21.8263 22.1897 22.2125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1104 0.3761 ( 831 PWs) bands (ev): 0.1019 0.1042 4.6751 4.6908 4.9206 4.9865 5.3058 5.3909 5.9565 5.9777 6.2188 6.2372 9.3034 9.3169 11.8502 11.8677 13.9784 13.9862 19.3721 19.4277 19.9551 20.0028 21.7976 21.8065 23.4128 23.4304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1104 0.5178 ( 827 PWs) bands (ev): 0.3893 0.3913 4.8513 4.9197 5.1373 5.1531 5.4117 5.4955 6.0957 6.1140 6.5038 6.5105 8.8964 8.9093 11.0299 11.0503 12.2279 12.2411 18.0158 18.0302 20.9029 20.9170 22.0525 22.0706 24.7194 24.7292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1104 0.6595 ( 829 PWs) bands (ev): 0.4299 0.4322 4.9011 4.9902 5.3698 5.4759 5.6197 5.6545 6.2446 6.2598 7.3243 7.3329 8.6278 8.6348 9.7188 9.7373 11.1623 11.1723 17.5157 17.5273 21.1334 21.1374 23.3772 23.3858 24.4856 24.4923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1104 0.8011 ( 823 PWs) bands (ev): 0.4366 0.4388 4.8942 4.9790 5.3183 5.4009 5.5536 5.6353 6.2155 6.2305 6.9818 7.0108 8.7378 8.7480 10.1950 10.2212 11.2745 11.2988 17.6015 17.6141 21.0696 21.0738 22.9093 22.9165 24.6673 24.6783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1104-0.4739 ( 827 PWs) bands (ev): 0.3509 0.3529 4.7902 4.8232 4.9828 5.0651 5.3418 5.4505 6.0632 6.0714 6.3683 6.3817 9.0982 9.1089 11.2868 11.3134 12.8214 12.8374 18.3349 18.3514 20.5241 20.5357 21.9026 21.9069 24.0700 24.0813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1104-0.3322 ( 832 PWs) bands (ev): -0.0405 -0.0385 4.6715 4.6978 4.9093 4.9829 5.3019 5.3781 5.9343 5.9503 6.1555 6.1724 9.5654 9.5757 12.0150 12.0315 14.3203 14.3256 19.5717 19.6017 20.0900 20.1161 21.6879 21.6957 22.9067 22.9246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1104-0.1905 ( 836 PWs) bands (ev): -0.5663 -0.5646 4.8554 4.8881 5.0019 5.0447 5.4101 5.4699 5.8590 5.8823 5.9978 6.0196 10.2581 10.2693 12.5744 12.5848 14.1432 14.1496 19.5257 19.5497 21.4827 21.5105 21.9803 22.0080 22.5426 22.5719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1104-0.0489 ( 844 PWs) bands (ev): -0.8773 -0.8757 4.9273 4.9673 5.1097 5.1361 5.5915 5.6339 5.8070 5.8230 5.9257 5.9565 11.2990 11.3122 12.4783 12.4863 13.2465 13.2527 19.8591 19.8705 21.6000 21.6221 21.8260 21.8538 23.3919 23.3997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1104 0.0928 ( 833 PWs) bands (ev): -0.8181 -0.8162 4.9085 4.9532 5.0620 5.1466 5.5297 5.6199 5.8177 5.8325 5.9414 5.9759 10.8032 10.8188 12.8865 12.8919 13.3631 13.3787 19.8342 19.8464 21.3280 21.3517 21.9253 21.9491 23.3932 23.4004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2215 0.3148 ( 827 PWs) bands (ev): 0.1041 0.1065 4.6443 4.6534 4.8838 4.9266 5.2959 5.3527 5.9429 5.9660 6.2430 6.2635 9.6728 9.6847 11.1627 11.1839 14.5972 14.6036 19.2718 19.2883 21.2776 21.3007 21.5272 21.5518 22.1579 22.1759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2215 0.4565 ( 830 PWs) bands (ev): 0.4506 0.4529 4.6890 4.7168 4.9856 5.0421 5.3125 5.3830 6.0566 6.0733 6.4542 6.4671 9.3432 9.3529 10.3504 10.3763 13.3474 13.3578 19.1275 19.1476 20.4379 20.4665 21.7803 21.7846 23.8149 23.8301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2215 0.5982 ( 828 PWs) bands (ev): 0.4984 0.5010 4.8491 4.9207 5.3070 5.3401 5.4461 5.5269 6.2029 6.2167 7.0580 7.0739 9.1327 9.1425 9.6940 9.7223 11.1717 11.1941 19.0247 19.0333 21.2022 21.2221 21.8225 21.8451 23.8381 23.8448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2215 0.7398 ( 830 PWs) bands (ev): 0.4837 0.4863 4.8823 4.9627 5.3653 5.4386 5.4863 5.5669 6.2641 6.2754 7.5653 7.5762 9.0273 9.0314 9.5153 9.5281 10.3505 10.3786 18.9343 18.9421 21.7545 21.7953 22.1080 22.1548 23.0363 23.0459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2215 0.8815 ( 825 PWs) bands (ev): 0.5020 0.5044 4.7938 4.8505 5.1763 5.2301 5.3649 5.4553 6.1341 6.1496 6.7040 6.7168 9.2186 9.2286 9.9460 9.9745 12.1271 12.1440 19.1297 19.1421 20.6488 20.6669 21.8215 21.8325 24.1655 24.1766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2215-0.3935 ( 827 PWs) bands (ev): 0.3358 0.3381 4.6245 4.6316 4.9054 4.9515 5.2969 5.3531 6.0017 6.0209 6.3427 6.3592 9.4670 9.4771 10.7111 10.7347 14.1377 14.1438 19.0508 19.0701 20.7601 20.7894 21.6838 21.6877 23.0545 23.0733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2215-0.2519 ( 833 PWs) bands (ev): -0.1153 -0.1129 4.7103 4.7283 4.9197 4.9800 5.3185 5.3921 5.9055 5.9301 6.1717 6.1959 9.9052 9.9189 11.4929 11.5125 14.4733 14.4822 19.7745 19.7864 20.7674 20.7743 21.3802 21.4015 22.6547 22.6781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2215-0.1102 ( 835 PWs) bands (ev): -0.5262 -0.5241 4.8127 4.8426 5.0657 5.1236 5.5436 5.6152 5.8382 5.8589 6.0304 6.0665 10.7907 10.8058 12.0143 12.0316 13.2324 13.2452 19.4216 19.4297 21.1811 21.1976 21.4308 21.4390 24.0568 24.0911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2215 0.0315 ( 839 PWs) bands (ev): -0.6292 -0.6272 4.8395 4.8709 5.1033 5.1353 5.6792 5.7281 5.7927 5.8106 5.9894 6.0311 11.5044 11.5181 12.0776 12.0892 12.4245 12.4337 19.1350 19.1444 21.1928 21.1971 22.1224 22.1260 23.9092 23.9161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2215 0.1732 ( 837 PWs) bands (ev): -0.3712 -0.3690 4.7758 4.8030 5.0079 5.0833 5.4157 5.5013 5.8677 5.8911 6.0871 6.1174 10.3259 10.3409 11.8290 11.8472 13.8867 13.8981 19.8708 19.8747 20.7078 20.7252 21.2386 21.2461 23.6716 23.6939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3327 0.3952 ( 826 PWs) bands (ev): 0.5518 0.5537 4.5747 4.6038 4.8831 4.9278 5.2941 5.3253 6.0699 6.0858 6.3816 6.3966 8.8776 8.8819 10.9660 10.9844 14.0237 14.0280 18.3411 18.3699 21.1409 21.1765 21.6604 21.6911 23.3275 23.3304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3327 0.5368 ( 826 PWs) bands (ev): 0.5817 0.5839 4.7500 4.8085 5.1184 5.1971 5.3872 5.4791 6.1605 6.1737 6.6976 6.7256 8.6434 8.6500 10.3817 10.4032 12.3813 12.3983 18.4834 18.5032 20.8967 20.9147 22.9855 23.0202 23.1610 23.1910 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 = 0.2222 0.3327 0.6785 ( 824 PWs) bands (ev): 0.4970 0.4996 4.8632 4.9377 5.3262 5.3837 5.4626 5.5584 6.2313 6.2432 7.2478 7.2675 8.9939 9.0028 9.7254 9.7519 10.8082 10.8371 18.9589 18.9689 21.3647 21.3778 22.0387 22.0550 23.5104 23.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3327 0.8202 ( 828 PWs) bands (ev): 0.5277 0.5301 4.8140 4.8877 5.2584 5.3140 5.4741 5.5041 6.1876 6.2055 6.9979 7.0074 8.6076 8.6129 10.1681 10.1819 11.5561 11.5709 18.7701 18.7802 20.9950 21.0049 22.6194 22.6314 23.5338 23.5372 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 = 0.2222 0.3327 0.9619 ( 829 PWs) bands (ev): 0.5807 0.5829 4.6407 4.6917 4.9681 5.0333 5.3412 5.3740 6.0974 6.1130 6.4857 6.5018 8.6413 8.6518 10.7642 10.7822 13.4818 13.4889 18.2713 18.2919 21.1239 21.1388 22.5798 22.5886 23.1794 23.1904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3327-0.3132 ( 831 PWs) bands (ev): 0.3688 0.3714 4.6024 4.6134 4.8619 4.9252 5.2584 5.3398 6.0165 6.0303 6.3078 6.3336 8.9541 8.9688 11.4516 11.4719 14.1630 14.1704 19.0077 19.0557 20.4951 20.5322 21.7115 21.7308 23.1002 23.1133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3327-0.1715 ( 833 PWs) bands (ev): -0.0299 -0.0274 4.7558 4.7718 4.9570 5.0726 5.3829 5.5197 5.9485 5.9637 6.1805 6.2209 9.5417 9.5589 12.0338 12.0581 13.3219 13.3332 18.5435 18.5756 20.5291 20.5449 21.9442 21.9607 23.7534 23.7659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3327-0.0298 ( 834 PWs) bands (ev): -0.2609 -0.2588 4.8452 4.8630 5.0477 5.1038 5.6297 5.7162 5.8768 5.9059 6.1169 6.1598 10.5616 10.5745 11.8399 11.8691 12.4120 12.4301 17.7621 17.7814 20.7738 20.7813 22.7959 22.8056 24.5028 24.5164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3327 0.1118 ( 833 PWs) bands (ev): -0.1603 -0.1584 4.8119 4.8243 5.0438 5.0664 5.5448 5.5673 5.9265 5.9374 6.1455 6.1740 10.1177 10.1291 11.9540 11.9652 12.7798 12.7895 18.0185 18.0290 20.7910 20.7996 22.5002 22.5095 23.8051 23.8103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3327 0.2535 ( 823 PWs) bands (ev): 0.2101 0.2120 4.6743 4.6842 4.9122 4.9443 5.3032 5.3448 5.9895 6.0055 6.2534 6.2714 9.2978 9.3068 11.6134 11.6297 13.8929 13.9004 19.2700 19.2974 19.8511 19.8560 21.8696 21.8860 23.4603 23.4786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4438 0.4755 ( 827 PWs) bands (ev): 0.6328 0.6344 4.6880 4.7403 4.9490 5.0138 5.2946 5.3753 6.1470 6.1661 6.3900 6.4190 8.3331 8.3434 11.5650 11.5825 13.1332 13.1404 17.7815 17.8080 20.7459 20.7565 22.3670 22.3758 23.6521 23.6574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4438 0.6172 ( 824 PWs) bands (ev): 0.4414 0.4435 4.8617 4.9342 5.1670 5.2382 5.4338 5.5452 6.1527 6.1666 6.5914 6.6177 8.7801 8.7912 10.9259 10.9614 11.8556 11.8858 17.7978 17.8127 20.9124 20.9207 22.4179 22.4242 24.4349 24.4465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4438 0.7589 ( 828 PWs) bands (ev): 0.3913 0.3934 4.8897 4.9722 5.2412 5.2693 5.4747 5.5446 6.1332 6.1508 6.6531 6.6602 9.0489 9.0611 10.5352 10.5592 11.7170 11.7333 17.8893 17.9015 21.0609 21.0757 22.0738 22.0932 25.1654 25.1769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4438 0.9005 ( 826 PWs) bands (ev): 0.5365 0.5383 4.7598 4.8303 5.0529 5.1023 5.3762 5.4417 6.1388 6.1506 6.4601 6.4737 8.2937 8.3014 11.4453 11.4619 12.7700 12.7764 17.7325 17.7528 20.9998 21.0073 22.8669 22.8757 23.6002 23.6092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4438 1.0422 ( 825 PWs) bands (ev): 0.6342 0.6363 4.5982 4.6225 4.8755 4.9396 5.2180 5.3211 6.1133 6.1171 6.3437 6.3685 8.2337 8.2435 11.9638 11.9860 13.4620 13.4730 18.6190 18.6682 20.2549 20.2832 21.9999 22.0226 23.7438 23.7508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4438-0.2328 ( 829 PWs) bands (ev): 0.4339 0.4368 4.7094 4.7583 4.8891 5.0045 5.2409 5.4185 6.0815 6.0946 6.2860 6.3267 8.4791 8.4970 12.2639 12.3032 13.0502 13.0726 18.3103 18.3599 20.2458 20.2562 22.4292 22.4413 23.4135 23.4276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4438-0.0911 ( 827 PWs) bands (ev): 0.1662 0.1686 4.8948 4.9393 5.0140 5.0884 5.4555 5.6018 6.0361 6.0566 6.2907 6.3346 9.2207 9.2389 11.7421 11.7929 12.3935 12.4249 17.4113 17.4399 20.6476 20.6581 22.7313 22.7522 24.3038 24.3175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4438 0.0505 ( 824 PWs) bands (ev): 0.1280 0.1296 4.9300 4.9628 5.0679 5.0869 5.5150 5.5703 6.0265 6.0332 6.3181 6.3407 9.6993 9.7130 11.2132 11.2375 12.3317 12.3437 17.2746 17.2877 20.7839 20.7905 22.6212 22.6249 24.9224 24.9319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4438 0.1922 ( 819 PWs) bands (ev): 0.3626 0.3635 4.7956 4.8143 4.9711 4.9824 5.3722 5.3813 6.0746 6.0877 6.2956 6.3104 8.8196 8.8216 12.2680 12.2770 12.5898 12.5974 17.7112 17.7173 20.5994 20.6123 22.8193 22.8280 23.3386 23.3503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4438 0.3339 ( 828 PWs) bands (ev): 0.6445 0.6455 4.5856 4.6164 4.8739 4.8951 5.2359 5.2554 6.1060 6.1230 6.3325 6.3526 8.4187 8.4245 12.0126 12.0229 13.3971 13.4028 19.0391 19.1580 19.2851 19.3768 21.9913 22.0102 23.9503 23.9597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4451-0.1673 ( 823 PWs) bands (ev): 0.3113 0.3128 4.8241 4.8439 4.9671 5.0393 5.3895 5.4839 6.0612 6.0871 6.2871 6.3114 8.9378 8.9477 12.2230 12.3092 12.3874 12.4623 17.5403 17.5642 20.5402 20.5477 22.9091 22.9413 23.2661 23.2933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4451-0.0256 ( 826 PWs) bands (ev): 0.1226 0.1243 4.9390 4.9698 5.0580 5.1015 5.5271 5.6153 6.0132 6.0255 6.3192 6.3349 9.8182 9.8279 11.0432 11.0753 12.3533 12.3691 17.2699 17.2851 20.7172 20.7229 22.5256 22.5329 25.2869 25.2996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4451 0.1160 ( 831 PWs) bands (ev): 0.2180 0.2196 4.8787 4.9021 5.0163 5.0661 5.4499 5.5384 6.0405 6.0552 6.2856 6.3037 9.0472 9.0601 12.0069 12.0469 12.3756 12.4037 17.4978 17.5159 20.7402 20.7474 22.9092 22.9253 23.8567 23.8682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4451 0.2577 ( 826 PWs) bands (ev): 0.4974 0.4985 4.6822 4.6913 4.8896 4.9727 5.2450 5.3432 6.0874 6.1000 6.2856 6.3127 8.4201 8.4274 12.2021 12.2240 13.1904 13.2058 18.6126 18.6517 20.1583 20.1720 22.2489 22.2640 23.6347 23.6396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4451 0.3994 ( 829 PWs) bands (ev): 0.6302 0.6325 4.5897 4.6628 4.8852 4.9869 5.2192 5.3468 6.1271 6.1394 6.3319 6.3659 8.2215 8.2257 11.7799 11.7982 13.5242 13.5346 18.4163 18.4738 20.4405 20.4658 22.1667 22.1925 23.7007 23.7072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4451-0.8757 ( 827 PWs) bands (ev): 0.4902 0.4931 4.7667 4.8794 5.0812 5.1706 5.3575 5.5192 6.1532 6.1641 6.4935 6.5307 8.3620 8.3781 11.2567 11.2852 12.5587 12.5770 17.8370 17.8771 20.8834 20.8920 22.7894 22.8112 23.8140 23.8291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4451-0.7340 ( 824 PWs) bands (ev): 0.3798 0.3819 4.8809 4.9660 5.2395 5.2775 5.4539 5.5435 6.1479 6.1496 6.6719 6.6896 9.2054 9.2198 10.3804 10.4141 11.6389 11.6565 17.9526 17.9700 21.0833 21.0990 22.0282 22.0482 25.2570 25.2753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4451-0.5923 ( 825 PWs) bands (ev): 0.4823 0.4831 4.8272 4.8623 5.1440 5.1816 5.4387 5.4607 6.1482 6.1661 6.5679 6.5903 8.6492 8.6550 11.1430 11.1504 12.0714 12.0789 17.6714 17.6805 21.0128 21.0268 22.6946 22.7031 24.1183 24.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4451-0.4506 ( 831 PWs) bands (ev): 0.6751 0.6755 4.6449 4.6602 4.9036 4.9388 5.2792 5.3110 6.1321 6.1466 6.3973 6.4192 8.3336 8.3472 11.7121 11.7134 13.2796 13.2837 17.8783 17.8848 20.7159 20.7269 22.0703 22.0776 23.8858 23.8963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4451-0.3090 ( 822 PWs) bands (ev): 0.6165 0.6176 4.6125 4.6341 4.8607 4.8917 5.2235 5.2818 6.0949 6.1112 6.3349 6.3582 8.4579 8.4705 12.1373 12.1416 13.3025 13.3162 18.8382 18.9074 19.4678 19.5049 21.9948 22.0120 23.7429 23.7507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3340-0.0870 ( 831 PWs) bands (ev): -0.1888 -0.1875 4.7952 4.8045 5.0590 5.1008 5.5925 5.6470 5.9050 5.9180 6.1338 6.1593 10.3193 10.3260 12.0067 12.0228 12.5474 12.5591 17.8654 17.8864 20.7210 20.7276 22.5536 22.5635 23.9747 23.9813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3340 0.0547 ( 837 PWs) bands (ev): -0.2271 -0.2256 4.8154 4.8349 5.0637 5.1044 5.6157 5.6731 5.8920 5.9124 6.1204 6.1491 10.3752 10.3873 11.9499 11.9683 12.4852 12.4938 17.8911 17.9039 20.7872 20.7927 22.8321 22.8410 24.1620 24.1690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3340 0.1964 ( 828 PWs) bands (ev): 0.0510 0.0522 4.7146 4.7389 4.9705 5.0212 5.3697 5.4201 5.9709 5.9844 6.1860 6.2151 9.3925 9.4066 11.8480 11.8532 13.6077 13.6110 18.9262 18.9458 20.4635 20.4710 21.9211 21.9289 23.6648 23.6707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3340 0.3381 ( 831 PWs) bands (ev): 0.4314 0.4320 4.5673 4.5926 4.8753 4.9409 5.2751 5.3195 6.0463 6.0614 6.2963 6.3245 8.8799 8.8897 11.2220 11.2281 14.2487 14.2513 18.8620 18.9179 20.8181 20.8660 21.8127 21.8553 23.1960 23.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3340 0.4797 ( 831 PWs) bands (ev): 0.5716 0.5737 4.6525 4.7468 5.0133 5.1254 5.3504 5.4200 6.1294 6.1442 6.5138 6.5476 8.6039 8.6069 10.5676 10.5786 13.1654 13.1751 18.4795 18.5323 21.0745 21.1001 22.8345 22.8465 23.1644 23.1766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3340-0.7953 ( 830 PWs) bands (ev): 0.5095 0.5119 4.8191 4.9015 5.2780 5.3436 5.4487 5.5325 6.2157 6.2233 7.1149 7.1320 8.6989 8.7071 10.0177 10.0399 11.2258 11.2479 18.9740 19.0060 21.2258 21.2374 22.3100 22.3277 23.5049 23.5219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3340-0.6536 ( 831 PWs) bands (ev): 0.5225 0.5240 4.8336 4.8805 5.2957 5.3488 5.4725 5.4963 6.2219 6.2330 7.1810 7.1980 8.8850 8.8929 9.9399 9.9509 10.9720 10.9850 18.8747 18.8877 21.1550 21.1682 22.4440 22.4568 23.4900 23.5030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3340-0.5120 ( 828 PWs) bands (ev): 0.6274 0.6279 4.6980 4.7062 5.0501 5.0799 5.3675 5.3897 6.1372 6.1481 6.6291 6.6514 8.6866 8.6986 10.5524 10.5534 12.8106 12.8209 18.2491 18.2652 20.9586 20.9685 22.8008 22.8170 23.2991 23.3125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3340-0.3703 ( 827 PWs) bands (ev): 0.5401 0.5407 4.5546 4.5636 4.8344 4.8577 5.2757 5.2991 6.0502 6.0528 6.3844 6.3989 8.9460 8.9542 11.1950 11.1966 14.1563 14.1607 18.4370 18.4469 20.9135 20.9263 21.5337 21.5491 23.1751 23.1840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3340-0.2286 ( 832 PWs) bands (ev): 0.1516 0.1524 4.6706 4.6920 4.9350 4.9784 5.3319 5.3757 5.9719 5.9830 6.2464 6.2631 9.4155 9.4215 11.8283 11.8315 13.7041 13.7211 18.8853 18.9331 20.0681 20.0824 21.7183 21.7304 23.4867 23.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2229-0.0066 ( 841 PWs) bands (ev): -0.6256 -0.6243 4.8209 4.8418 5.1254 5.1457 5.7027 5.7314 5.7965 5.8000 5.9830 6.0145 11.7018 11.7119 12.0723 12.0843 12.2267 12.2366 19.1529 19.1618 21.1748 21.1785 22.2403 22.2437 23.8913 23.8921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2229 0.1351 ( 830 PWs) bands (ev): -0.4600 -0.4585 4.7787 4.8191 5.0723 5.0936 5.5000 5.5352 5.8695 5.8821 6.0408 6.0750 10.4803 10.4994 11.9286 11.9340 13.6128 13.6218 19.7160 19.7378 21.1696 21.1831 21.2638 21.2787 23.9393 23.9410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2229 0.2767 ( 828 PWs) bands (ev): -0.0233 -0.0221 4.6635 4.6975 4.9273 4.9380 5.3265 5.3434 5.9415 5.9585 6.1741 6.2039 9.7098 9.7287 11.3258 11.3315 14.6329 14.6388 19.6594 19.6760 21.2561 21.2597 21.4376 21.4434 22.4234 22.4285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2229 0.4184 ( 836 PWs) bands (ev): 0.3799 0.3803 4.6347 4.6672 4.9447 5.0083 5.3340 5.3352 6.0384 6.0555 6.3505 6.3786 9.3383 9.3537 10.5334 10.5384 13.8304 13.8326 19.2196 19.2886 20.7246 20.7836 21.7572 21.7600 23.5210 23.5233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2229 0.5601 ( 824 PWs) bands (ev): 0.4929 0.4945 4.8183 4.8744 5.2469 5.2810 5.4193 5.4766 6.1729 6.1848 6.8294 6.8556 9.1276 9.1381 9.8371 9.8403 11.6903 11.7070 19.1515 19.1839 21.1698 21.1910 21.8426 21.8428 23.9111 23.9218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2229-0.7149 ( 830 PWs) bands (ev): 0.4917 0.4932 4.8884 4.9217 5.3983 5.4067 5.4714 5.5368 6.2730 6.2787 7.6220 7.6297 9.0327 9.0332 9.5557 9.5560 10.2390 10.2606 18.9653 18.9661 21.7981 21.7991 22.2912 22.2991 22.9391 22.9478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2229-0.5733 ( 829 PWs) bands (ev): 0.5350 0.5358 4.8214 4.8279 5.2425 5.2775 5.4083 5.4194 6.1719 6.1835 6.8981 6.8988 9.2208 9.2233 9.8620 9.8643 11.5931 11.6077 19.0433 19.0693 20.7776 20.7830 21.7809 21.7813 24.2227 24.2452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2229-0.4316 ( 830 PWs) bands (ev): 0.4513 0.4516 4.6213 4.6423 4.9124 4.9296 5.3128 5.3160 6.0355 6.0395 6.4309 6.4371 9.4454 9.4473 10.5798 10.5814 13.7641 13.7765 18.9523 18.9856 20.4827 20.4895 21.6713 21.6715 23.4059 23.4294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2229-0.2899 ( 835 PWs) bands (ev): 0.0418 0.0420 4.6545 4.6607 4.8878 4.8945 5.3249 5.3255 5.9310 5.9310 6.2388 6.2409 9.8294 9.8303 11.3810 11.3816 14.5971 14.6018 19.3743 19.3875 21.0159 21.0191 21.3567 21.3575 22.2200 22.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2229-0.1483 ( 837 PWs) bands (ev): -0.4251 -0.4243 4.7718 4.7723 5.0768 5.0906 5.5121 5.5160 5.8593 5.8618 6.0697 6.0847 10.5964 10.6020 11.9669 11.9701 13.5459 13.5616 19.5777 19.6167 20.9471 20.9603 21.1521 21.1531 23.9743 23.9968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1118 0.0738 ( 836 PWs) bands (ev): -0.8414 -0.8399 4.9026 4.9476 5.1000 5.1418 5.5528 5.6112 5.8262 5.8416 5.9296 5.9587 10.9386 10.9529 12.7334 12.7389 13.3598 13.3680 19.8665 19.9022 21.4868 21.5236 21.9699 21.9928 23.3064 23.3147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1118 0.2154 ( 828 PWs) bands (ev): -0.4797 -0.4779 4.8042 4.8804 4.9740 5.0169 5.3710 5.4317 5.8920 5.9042 6.0108 6.0440 9.9415 9.9577 12.5252 12.5261 14.3933 14.4001 19.5785 19.6266 21.5650 21.6089 21.9615 21.9949 22.3413 22.3673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1118 0.3571 ( 832 PWs) bands (ev): 0.0391 0.0403 4.6682 4.6986 4.9292 4.9781 5.3176 5.3649 5.9649 5.9785 6.1682 6.1973 9.3448 9.3590 11.8897 11.8935 14.1397 14.1444 19.6770 19.7104 20.0001 20.0243 21.8030 21.8185 23.2993 23.3024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1118 0.4988 ( 827 PWs) bands (ev): 0.3659 0.3666 4.8545 4.8705 5.0764 5.1241 5.4021 5.4676 6.0871 6.1031 6.4207 6.4484 8.9310 8.9421 11.1357 11.1507 12.4201 12.4338 18.1921 18.2119 20.9182 20.9268 22.1392 22.1459 24.4626 24.4680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1118 0.6404 ( 826 PWs) bands (ev): 0.4312 0.4325 4.9203 4.9524 5.3840 5.4239 5.5813 5.6421 6.2420 6.2464 7.2049 7.2194 8.6427 8.6493 9.9099 9.9289 11.1713 11.1857 17.5781 17.5908 21.1451 21.1501 23.4995 23.5077 24.3922 24.4011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1118-0.6346 ( 827 PWs) bands (ev): 0.4497 0.4508 4.9096 4.9423 5.3505 5.3870 5.5963 5.6006 6.2273 6.2401 7.1109 7.1314 8.7290 8.7363 10.0249 10.0356 11.2344 11.2401 17.5574 17.5737 21.0817 21.0847 22.8744 22.8862 24.8674 24.8878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1118-0.4929 ( 826 PWs) bands (ev): 0.3977 0.3985 4.8072 4.8283 5.0256 5.0548 5.3626 5.4135 6.0722 6.0877 6.4311 6.4512 9.0575 9.0649 11.2480 11.2523 12.6152 12.6304 18.1496 18.1798 20.5817 20.5864 21.8398 21.8522 24.3056 24.3251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1118-0.3513 ( 834 PWs) bands (ev): 0.0439 0.0446 4.6538 4.6686 4.9037 4.9425 5.3107 5.3477 5.9429 5.9507 6.1987 6.2122 9.5086 9.5140 12.0152 12.0177 14.2221 14.2359 19.4900 19.6103 19.7840 19.8755 21.6581 21.6721 23.0082 23.0244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1118-0.2096 ( 836 PWs) bands (ev): -0.4930 -0.4924 4.8259 4.8341 4.9904 5.0305 5.4001 5.4361 5.8644 5.8734 6.0282 6.0385 10.1608 10.1653 12.6261 12.6278 14.2119 14.2162 19.4324 19.4512 21.5044 21.5266 21.8679 21.8837 22.3633 22.3725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1118-0.0679 ( 842 PWs) bands (ev): -0.8487 -0.8476 4.9074 4.9310 5.1115 5.1513 5.5820 5.6253 5.8118 5.8206 5.9300 5.9495 11.1802 11.1886 12.6487 12.6544 13.2191 13.2273 19.8299 19.8507 21.4906 21.5118 21.8904 21.9073 23.3752 23.3833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0010 0.2312 ( 832 PWs) bands (ev): -0.0207 -0.0182 4.7052 4.7319 4.7856 4.8622 5.1056 5.2260 5.9980 6.0144 6.0507 6.0611 8.8396 8.8548 14.1964 14.2039 14.2740 14.2794 18.2851 18.3172 20.9183 20.9376 21.2809 21.2981 23.7142 23.7158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0010 0.3728 ( 829 PWs) bands (ev): 0.4257 0.4275 4.5305 4.5617 4.7428 4.8099 5.0755 5.1567 6.0541 6.0589 6.1582 6.1688 8.3914 8.4018 13.7644 13.7772 14.0374 14.0410 18.5774 18.6122 19.7131 19.7499 21.2500 21.2746 24.1772 24.1813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0010 0.5145 ( 826 PWs) bands (ev): 0.5943 0.5959 4.6686 4.7169 4.9046 4.9607 5.2573 5.3371 6.1225 6.1290 6.3210 6.3387 8.2064 8.2124 12.1289 12.1477 13.2469 13.2544 18.0005 18.0273 20.6536 20.6628 22.2349 22.2450 23.7255 23.7327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0010 0.6562 ( 825 PWs) bands (ev): 0.5665 0.5686 4.7440 4.8165 5.1299 5.2204 5.4395 5.4694 6.1553 6.1668 6.7176 6.7360 8.7287 8.7350 9.9397 9.9603 12.9304 12.9352 17.5736 17.5959 21.8702 21.8783 23.1473 23.1531 23.4050 23.4129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0010 0.7978 ( 827 PWs) bands (ev): 0.6012 0.6030 4.7242 4.7903 5.0664 5.1373 5.4035 5.4523 6.1588 6.1750 6.5839 6.6125 8.5169 8.5240 10.5589 10.5764 12.9879 12.9938 17.6120 17.6359 21.3706 21.3790 22.8916 22.9047 23.4668 23.4745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0010-0.4772 ( 826 PWs) bands (ev): 0.6312 0.6327 4.6002 4.6325 4.7916 4.8666 5.1420 5.2368 6.1055 6.1287 6.2500 6.2674 8.3428 8.3531 12.7992 12.8237 13.3911 13.4038 18.1535 18.1841 19.9024 19.9143 21.7131 21.7279 23.8935 23.8984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0010-0.3355 ( 830 PWs) bands (ev): 0.3543 0.3558 4.5563 4.5862 4.7091 4.7836 5.0390 5.1145 6.0390 6.0501 6.1369 6.1479 8.6285 8.6368 13.9174 13.9226 14.3395 14.3488 18.2030 18.2252 19.8539 19.8906 20.9908 21.0186 24.1338 24.1376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0010-0.1938 ( 834 PWs) bands (ev): -0.1323 -0.1308 4.7455 4.7715 4.8308 4.8996 5.1916 5.2614 5.9760 5.9885 6.0310 6.0431 9.2152 9.2238 13.7286 13.7347 14.2843 14.2884 18.4304 18.4508 21.0224 21.0624 21.3565 21.3892 23.4687 23.4713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0010-0.0522 ( 833 PWs) bands (ev): -0.4412 -0.4393 4.8084 4.8439 4.9659 5.0276 5.3717 5.4415 5.8615 5.8880 6.0542 6.0754 10.1974 10.2094 12.1236 12.1375 14.4029 14.4093 19.7241 19.7504 21.3970 21.4307 21.8411 21.8895 22.1216 22.1639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0010 0.0895 ( 832 PWs) bands (ev): -0.3934 -0.3911 4.7958 4.8320 4.9262 5.0185 5.3252 5.4285 5.8806 5.9100 6.0462 6.0716 9.7424 9.7578 12.7204 12.7333 14.3940 14.4014 19.3593 19.3900 21.5090 21.5885 21.7619 21.8192 22.3255 22.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1101 0.3115 ( 828 PWs) bands (ev): 0.2812 0.2839 4.5677 4.5900 4.7693 4.8287 5.1500 5.2354 6.0055 6.0214 6.1711 6.1901 8.6478 8.6629 12.9461 12.9608 14.6721 14.6782 18.6452 18.6597 20.5074 20.6989 20.7533 20.9337 23.7017 23.7053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9877 0.9810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1101 0.4532 ( 829 PWs) bands (ev): 0.5706 0.5726 4.5930 4.6242 4.8662 4.8907 5.2343 5.2790 6.0775 6.0923 6.3064 6.3138 8.3375 8.3479 12.2205 12.2334 13.5967 13.6069 19.1541 19.1908 19.4052 19.4380 22.0344 22.0377 23.8029 23.8103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1101 0.5949 ( 830 PWs) bands (ev): 0.5685 0.5708 4.7464 4.8137 5.1335 5.1845 5.4212 5.4402 6.1448 6.1644 6.6822 6.6919 8.4015 8.4081 10.8012 10.8147 12.3180 12.3304 18.6434 18.6566 20.6218 20.6322 22.9800 22.9885 23.4056 23.4100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1101 0.7365 ( 826 PWs) bands (ev): 0.5522 0.5546 4.7830 4.8501 5.2012 5.2861 5.4202 5.5002 6.1748 6.1895 6.8717 6.8925 8.9857 8.9945 9.6812 9.7084 12.0844 12.1006 18.5056 18.5218 21.2531 21.2675 22.7827 22.7926 23.3029 23.3123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1101 0.8782 ( 826 PWs) bands (ev): 0.6203 0.6223 4.7010 4.7396 4.9671 5.0627 5.2844 5.4030 6.1421 6.1544 6.4452 6.4738 8.3872 8.3957 11.5679 11.5991 12.6182 12.6455 18.8041 18.8368 19.9443 19.9734 22.5163 22.5229 23.5557 23.5641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1101-0.3968 ( 822 PWs) bands (ev): 0.5284 0.5301 4.5283 4.5452 4.7672 4.8355 5.1437 5.2141 6.0652 6.0768 6.2316 6.2430 8.5689 8.5750 12.4951 12.5124 14.2479 14.2539 18.7362 18.7496 19.7333 19.7697 21.1986 21.2206 23.9299 23.9347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1101-0.2552 ( 831 PWs) bands (ev): 0.1130 0.1147 4.6523 4.6716 4.8181 4.8452 5.1913 5.2329 5.9904 6.0036 6.1210 6.1350 9.0077 9.0150 13.0493 13.0594 14.4547 14.4604 18.7293 18.7453 20.2021 20.2397 21.3131 21.3374 23.6461 23.6524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1101-0.1135 ( 832 PWs) bands (ev): -0.2964 -0.2945 4.7600 4.7841 4.9986 5.0180 5.4010 5.4370 5.9055 5.9174 6.0646 6.0871 9.8594 9.8694 12.6188 12.6282 13.7320 13.7403 19.5080 19.5459 20.1856 20.2363 22.2909 22.3116 22.8540 22.8734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1101 0.0282 ( 838 PWs) bands (ev): -0.4081 -0.4059 4.7818 4.8113 5.0133 5.1022 5.4354 5.5350 5.8628 5.8846 6.0702 6.1048 10.3039 10.3195 12.0344 12.0516 13.7312 13.7438 19.7586 19.7742 20.6892 20.7080 21.3827 21.3979 23.6876 23.7028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1101 0.1699 ( 834 PWs) bands (ev): -0.1648 -0.1621 4.7087 4.7480 4.8809 5.0264 5.2656 5.4138 5.9335 5.9441 6.0759 6.1118 9.2681 9.2859 13.2657 13.2782 13.9005 13.9148 19.3091 19.3327 20.0287 20.0605 22.3652 22.3738 22.7235 22.7531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2212 0.3919 ( 832 PWs) bands (ev): 0.5289 0.5312 4.5803 4.6100 4.8873 4.9401 5.2919 5.3389 6.0598 6.0736 6.3878 6.4077 8.7610 8.7734 11.0640 11.0830 14.0331 14.0368 18.3865 18.4149 21.3466 21.3834 21.7759 21.8067 23.1061 23.1134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2212 0.5335 ( 827 PWs) bands (ev): 0.5658 0.5682 4.7459 4.8140 5.1392 5.2082 5.4204 5.4466 6.1460 6.1648 6.7183 6.7307 8.5539 8.5614 10.4272 10.4435 12.4297 12.4421 18.5063 18.5207 20.9271 20.9392 22.9723 22.9806 23.3360 23.3382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2212 0.6752 ( 832 PWs) bands (ev): 0.4940 0.4966 4.8619 4.9389 5.3348 5.3772 5.4845 5.5417 6.2280 6.2419 7.2551 7.2665 8.9687 8.9745 9.7238 9.7407 10.8451 10.8658 18.9623 18.9694 21.3999 21.4250 21.9721 22.0013 23.5599 23.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2212 0.8169 ( 824 PWs) bands (ev): 0.5381 0.5405 4.8178 4.8839 5.2381 5.3127 5.4329 5.5429 6.1983 6.2107 6.9765 7.0069 8.6744 8.6826 10.1559 10.1802 11.4909 11.5163 18.7573 18.7735 20.9605 20.9740 22.7234 22.7357 23.3519 23.3629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2212 0.9586 ( 830 PWs) bands (ev): 0.6018 0.6038 4.6400 4.6842 4.9565 5.0204 5.3268 5.3806 6.1111 6.1254 6.4733 6.4915 8.7489 8.7530 10.6852 10.7049 13.4571 13.4654 18.2325 18.2568 21.0827 21.1041 22.2829 22.2876 23.3496 23.3570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2212-0.3165 ( 824 PWs) bands (ev): 0.3904 0.3923 4.5961 4.6137 4.8702 4.9003 5.2797 5.3067 6.0219 6.0389 6.3074 6.3231 9.0795 9.0865 11.3365 11.3536 14.1554 14.1615 18.9956 19.0326 20.1951 20.2127 21.8032 21.8267 23.2976 23.3098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2212-0.1748 ( 827 PWs) bands (ev): -0.0169 -0.0150 4.7629 4.7705 4.9938 5.0292 5.4147 5.4585 5.9548 5.9668 6.1875 6.2103 9.6896 9.7002 11.8795 11.8949 13.3049 13.3146 18.4659 18.4742 20.5795 20.5942 22.0588 22.0696 23.6724 23.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2212-0.0331 ( 831 PWs) bands (ev): -0.2584 -0.2565 4.8465 4.8627 5.0621 5.0926 5.6428 5.6808 5.8885 5.9069 6.1197 6.1564 10.6672 10.6816 11.6855 11.7040 12.4576 12.4701 17.7524 17.7676 20.8101 20.8122 22.8342 22.8362 24.3576 24.3613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2212 0.1085 ( 834 PWs) bands (ev): -0.1686 -0.1663 4.8068 4.8253 5.0066 5.0991 5.5158 5.6363 5.9137 5.9352 6.1383 6.1836 9.9620 9.9777 12.1684 12.2002 12.7357 12.7515 18.0598 18.0850 20.7013 20.7150 22.4065 22.4250 23.9780 23.9905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2212 0.2502 ( 829 PWs) bands (ev): 0.1917 0.1944 4.6755 4.6802 4.8889 4.9871 5.2714 5.3903 5.9859 5.9999 6.2500 6.2818 9.1632 9.1797 11.7416 11.7631 13.9102 13.9199 19.3209 19.3987 19.9661 20.0188 21.7303 21.7396 23.3765 23.3925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3323 0.4722 ( 821 PWs) bands (ev): 0.5663 0.5683 4.7472 4.8204 5.1448 5.2404 5.4510 5.4728 6.1589 6.1726 6.7562 6.7739 9.1564 9.1924 9.3560 9.4149 12.9056 12.9106 17.5384 17.5606 21.9371 21.9418 23.1353 23.1460 23.4712 23.4806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3323 0.6139 ( 827 PWs) bands (ev): 0.4429 0.4452 4.8932 4.9805 5.3719 5.4838 5.6112 5.6596 6.2500 6.2647 7.4089 7.4234 8.6505 8.6533 9.4489 9.4671 11.3018 11.3141 17.4558 17.4680 21.1799 21.1815 23.8588 23.8630 24.0335 24.0430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3323 0.7556 ( 825 PWs) bands (ev): 0.4137 0.4160 4.9192 5.0096 5.3977 5.5109 5.6430 5.6945 6.2753 6.2886 7.6170 7.6279 8.5356 8.5375 9.6812 9.6988 10.7142 10.7268 17.5335 17.5442 21.0465 21.0495 23.9106 23.9247 23.9836 23.9928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3323 0.8972 ( 822 PWs) bands (ev): 0.5305 0.5326 4.8032 4.8832 5.2382 5.3452 5.5056 5.5348 6.1881 6.2032 6.9243 6.9423 9.0222 9.0480 9.2635 9.3104 12.4772 12.4850 17.3837 17.4016 21.6546 21.6582 23.4807 23.4874 23.8762 23.8843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3323 1.0389 ( 824 PWs) bands (ev): 0.5558 0.5579 4.6690 4.7191 5.0295 5.0935 5.3517 5.3931 6.1053 6.1167 6.5697 6.5880 9.2349 9.2429 9.9063 9.9357 13.2121 13.2163 18.4308 18.4652 21.3822 21.3965 22.4167 22.4245 23.2250 23.2431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3323-0.2361 ( 826 PWs) bands (ev): 0.2918 0.2939 4.8139 4.8549 5.0369 5.0891 5.3507 5.4492 6.0462 6.0552 6.4095 6.4329 9.4896 9.5048 10.7130 10.7406 12.7798 12.7881 18.4295 18.4533 21.0493 21.1166 21.2648 21.3325 24.9093 24.9294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3323-0.0944 ( 830 PWs) bands (ev): -0.0059 -0.0042 5.0024 5.0398 5.1003 5.1068 5.6721 5.7345 5.9877 6.0041 6.2582 6.2922 10.1908 10.2063 11.2156 11.2552 11.9262 11.9507 16.6048 16.6221 20.5273 20.5307 23.6556 23.6635 25.5008 25.5148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3323 0.0472 ( 832 PWs) bands (ev): -0.0573 -0.0557 5.0259 5.0515 5.1226 5.1288 5.7617 5.8017 5.9655 5.9840 6.2271 6.2645 10.5074 10.5260 11.2442 11.2873 11.6350 11.6671 16.3084 16.3260 20.4345 20.4374 24.4113 24.4229 25.4177 25.4421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3323 0.1889 ( 826 PWs) bands (ev): 0.1779 0.1798 4.8931 4.9325 5.0548 5.0952 5.4400 5.5349 6.0290 6.0386 6.3561 6.3823 9.6643 9.6804 10.9282 10.9582 12.5309 12.5421 17.7096 17.7279 20.9012 20.9133 21.9972 22.0094 25.4641 25.4850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3323 0.3306 ( 827 PWs) bands (ev): 0.4952 0.4973 4.6828 4.7263 5.0166 5.0722 5.3192 5.3813 6.0830 6.0934 6.5125 6.5320 9.2867 9.2968 10.1917 10.2185 13.1418 13.1472 19.0080 19.0562 20.6431 20.6721 21.9808 21.9838 23.7203 23.7389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4434 0.5526 ( 820 PWs) bands (ev): 0.4139 0.4155 4.9022 4.9651 5.3964 5.4664 5.6284 5.6685 6.2328 6.2506 6.9708 7.0027 8.5443 8.5543 10.0148 10.0306 11.8787 11.8848 16.6702 16.6867 20.9192 20.9223 24.1050 24.1205 24.8033 24.8122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4434 0.6943 ( 821 PWs) bands (ev): 0.2846 0.2863 4.9612 5.0244 5.5559 5.6300 5.7907 5.8279 6.2692 6.2881 7.0343 7.0526 8.8185 8.8218 10.3136 10.3782 10.7196 10.7684 16.2716 16.2824 20.4627 20.4635 24.4711 24.4749 26.2272 26.2394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4434 0.8359 ( 823 PWs) bands (ev): 0.3603 0.3619 4.9258 4.9900 5.4687 5.5441 5.6855 5.7042 6.2408 6.2517 7.0121 7.0204 8.5477 8.5559 10.0309 10.0510 11.6679 11.6718 16.5218 16.5351 20.8022 20.8048 24.3711 24.3777 25.3852 25.3904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4434 0.9776 ( 822 PWs) bands (ev): 0.5326 0.5344 4.8065 4.8559 5.2172 5.2699 5.4475 5.5237 6.1831 6.1850 6.8322 6.8511 8.4923 8.4996 10.2615 10.2817 12.2043 12.2149 17.9055 17.9300 21.4861 21.4962 23.1021 23.1134 23.6080 23.6234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4434 1.1193 ( 830 PWs) bands (ev): 0.5054 0.5079 4.7810 4.8484 5.1701 5.2089 5.3532 5.4856 6.1506 6.1564 6.6923 6.7151 8.6630 8.6771 10.6913 10.7208 11.9842 12.0043 18.9308 18.9758 20.6869 20.7094 22.0703 22.0850 24.0786 24.0942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4434-0.1558 ( 826 PWs) bands (ev): 0.2636 0.2657 4.9223 5.0184 5.3176 5.3666 5.5756 5.6886 6.1555 6.1635 6.5256 6.5560 9.0362 9.0526 10.8591 10.9057 11.7200 11.7512 16.7374 16.7589 20.6018 20.6070 23.5572 23.5734 25.3508 25.3646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4434-0.0141 ( 828 PWs) bands (ev): 0.1169 0.1181 4.9826 5.0211 5.5298 5.5507 5.7749 5.8187 6.1459 6.1485 6.4081 6.4346 9.6790 9.6955 10.7906 10.8578 11.2616 11.3150 15.6882 15.7017 20.2688 20.2711 24.9467 24.9578 26.4635 26.4912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4434 0.1276 ( 823 PWs) bands (ev): 0.2236 0.2245 4.9717 4.9948 5.3932 5.4133 5.6594 5.6759 6.1513 6.1673 6.4983 6.5139 9.3098 9.3229 10.9840 11.0048 11.3724 11.3881 16.3089 16.3173 20.6036 20.6059 24.0817 24.0862 25.3430 25.3505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4434 0.2692 ( 826 PWs) bands (ev): 0.4811 0.4824 4.8186 4.8681 5.1764 5.2139 5.4245 5.4587 6.1469 6.1612 6.6637 6.6827 8.8593 8.8660 10.7090 10.7243 11.8540 11.8623 18.2987 18.3124 20.9022 20.9181 22.2192 22.2297 24.3769 24.3938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4434 0.4109 ( 826 PWs) bands (ev): 0.5762 0.5777 4.7642 4.8106 5.1752 5.2177 5.4490 5.4567 6.1724 6.1868 6.7916 6.8165 8.6455 8.6537 10.2595 10.2753 12.1945 12.1992 18.3215 18.3492 20.9960 21.0014 22.8992 22.9174 23.5321 23.5461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4455-0.0903 ( 825 PWs) bands (ev): 0.1765 0.1775 4.9931 5.0253 5.4443 5.4804 5.7334 5.7788 6.1433 6.1704 6.4451 6.4664 9.4884 9.4954 10.9292 10.9844 11.2920 11.3392 15.8935 15.9081 20.3358 20.3379 24.5390 24.5515 25.5975 25.6094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4455 0.0514 ( 825 PWs) bands (ev): 0.1490 0.1499 4.9975 5.0303 5.4948 5.5140 5.7602 5.7987 6.1397 6.1472 6.4212 6.4327 9.5528 9.5678 10.8774 10.9345 11.2544 11.3006 15.8581 15.8674 20.3295 20.3312 24.8810 24.8905 25.9315 25.9438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4455 0.1931 ( 827 PWs) bands (ev): 0.3498 0.3506 4.9326 4.9594 5.2577 5.2828 5.5162 5.5820 6.1428 6.1557 6.5603 6.5853 8.9056 8.9171 10.8869 10.9114 11.7132 11.7351 17.4083 17.4213 20.9367 20.9422 22.9730 22.9789 24.9727 24.9775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4455 0.3348 ( 824 PWs) bands (ev): 0.5425 0.5445 4.7490 4.8155 5.1508 5.2153 5.3771 5.4677 6.1546 6.1679 6.7037 6.7322 8.6181 8.6216 10.4894 10.5053 12.1499 12.1674 19.2217 19.2840 20.5397 20.5823 22.6170 22.6201 23.4416 23.4556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4455 0.4764 ( 824 PWs) bands (ev): 0.4729 0.4757 4.8048 4.9403 5.2419 5.3849 5.5213 5.5989 6.2063 6.2168 6.8644 6.8955 8.4520 8.4631 10.0537 10.0689 12.3022 12.3132 17.3923 17.4254 21.1813 21.1878 23.4672 23.4886 24.3248 24.3405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4455-0.7986 ( 827 PWs) bands (ev): 0.3060 0.3082 4.9161 5.0097 5.4952 5.6088 5.7383 5.7754 6.2658 6.2733 7.0378 7.0524 8.6453 8.6566 10.0009 10.0297 11.4219 11.4351 16.4111 16.4290 20.5361 20.5389 24.4772 24.4899 25.9158 25.9279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4455-0.6569 ( 814 PWs) bands (ev): 0.3058 0.3067 4.9500 4.9876 5.5259 5.5757 5.7596 5.7666 6.2647 6.2795 7.0478 7.0611 8.7537 8.7626 10.2558 10.2742 10.9985 11.0052 16.3102 16.3143 20.6377 20.6402 24.4733 24.4810 25.9535 25.9678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4455-0.5153 ( 823 PWs) bands (ev): 0.4868 0.4872 4.8689 4.8849 5.3068 5.3368 5.5555 5.5640 6.2097 6.2211 6.9316 6.9569 8.5652 8.5755 10.1167 10.1193 12.0282 12.0326 17.0121 17.0158 21.3790 21.3862 23.6630 23.6723 24.2970 24.3083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4455-0.3736 ( 829 PWs) bands (ev): 0.5961 0.5968 4.7485 4.7638 5.1492 5.1851 5.3929 5.4157 6.1585 6.1723 6.7667 6.7904 8.6991 8.7110 10.4684 10.4701 12.0736 12.0866 18.8957 18.9224 20.4601 20.4688 22.7110 22.7245 23.5054 23.5225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4455-0.2319 ( 823 PWs) bands (ev): 0.4153 0.4162 4.9010 4.9261 5.2102 5.2507 5.4740 5.5208 6.1441 6.1620 6.6225 6.6437 8.9288 8.9364 10.8522 10.8603 11.7652 11.7762 17.5387 17.5601 20.8922 20.8970 22.3400 22.3525 24.9237 24.9442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3344-0.0099 ( 826 PWs) bands (ev): -0.0584 -0.0574 5.0526 5.0647 5.1088 5.1100 5.8259 5.8342 5.9482 5.9563 6.2161 6.2439 10.7218 10.7458 11.2733 11.2771 11.4301 11.4401 16.2192 16.2326 20.3814 20.3839 24.8603 24.8834 25.3233 25.3394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3344 0.1318 ( 830 PWs) bands (ev): 0.0741 0.0748 4.9827 4.9891 5.0744 5.0952 5.6131 5.6144 6.0028 6.0189 6.2804 6.3078 9.8704 9.8900 11.1101 11.1141 12.2408 12.2423 17.1651 17.1712 20.6865 20.6889 23.0572 23.0586 25.5806 25.5821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3344 0.2734 ( 834 PWs) bands (ev): 0.3865 0.3870 4.7411 4.7795 5.0263 5.0876 5.3645 5.3748 6.0629 6.0795 6.4181 6.4460 9.3170 9.3324 10.4557 10.4602 13.0467 13.0536 19.1702 19.2173 20.6875 20.7251 21.5545 21.5564 24.3483 24.3529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3344 0.4151 ( 824 PWs) bands (ev): 0.5564 0.5587 4.6623 4.7811 5.0433 5.2000 5.4137 5.4223 6.1366 6.1522 6.5887 6.6238 9.1539 9.1610 9.6087 9.6134 13.2625 13.2699 18.0534 18.1002 21.9354 21.9527 22.8035 22.8046 23.1423 23.1644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3344 0.5568 ( 821 PWs) bands (ev): 0.4721 0.4749 4.8147 4.9496 5.2805 5.4537 5.5799 5.5901 6.2245 6.2364 7.1108 7.1402 8.8408 8.8423 9.2403 9.2436 12.0561 12.0661 17.5186 17.5492 21.2768 21.2814 23.7417 23.7428 24.1427 24.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3344-0.7182 ( 830 PWs) bands (ev): 0.4060 0.4079 4.9105 4.9999 5.3833 5.4973 5.6641 5.6696 6.2877 6.2966 7.6822 7.6880 8.5173 8.5175 9.9227 9.9456 10.3835 10.3841 17.6012 17.6080 21.0327 21.0381 23.9474 23.9496 24.0010 24.0120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3344-0.5766 ( 819 PWs) bands (ev): 0.5069 0.5075 4.8564 4.8829 5.3237 5.3644 5.5621 5.5624 6.2234 6.2314 7.1877 7.1897 8.8635 8.8649 9.3981 9.3998 11.8366 11.8445 17.3007 17.3063 21.5660 21.5693 23.6975 23.6982 23.9995 24.0004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3344-0.4349 ( 819 PWs) bands (ev): 0.6191 0.6193 4.7013 4.7027 5.0704 5.0764 5.3951 5.3959 6.1352 6.1391 6.6885 6.6899 9.2739 9.2745 9.6447 9.6452 13.1113 13.1165 17.7692 17.7759 22.0377 22.0473 22.7323 22.7355 22.9889 23.0017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3344-0.2932 ( 825 PWs) bands (ev): 0.4480 0.4484 4.7264 4.7525 5.0145 5.0281 5.3344 5.3436 6.0642 6.0716 6.4927 6.5017 9.4125 9.4156 10.4955 10.4980 12.9863 13.0013 18.9944 19.0381 20.3235 20.3389 21.4702 21.4709 24.3255 24.3542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3344-0.1516 ( 830 PWs) bands (ev): 0.1082 0.1090 4.9517 4.9738 5.0704 5.0802 5.5830 5.5987 6.0126 6.0189 6.3210 6.3405 9.9228 9.9316 11.1374 11.1417 12.2521 12.2686 17.0083 17.0308 20.6245 20.6268 22.6511 22.6605 25.5150 25.5185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2232 0.0705 ( 837 PWs) bands (ev): -0.2100 -0.2085 4.8090 4.8299 5.0587 5.0999 5.5956 5.6510 5.9009 5.9191 6.1235 6.1525 10.2488 10.2616 12.0181 12.0335 12.5508 12.5581 17.9550 17.9677 20.7865 20.7925 22.7855 22.7953 24.0304 24.0371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2232 0.2121 ( 828 PWs) bands (ev): 0.0946 0.0957 4.6987 4.7210 4.9543 5.0059 5.3458 5.3955 5.9789 5.9927 6.1975 6.2262 9.3150 9.3288 11.7898 11.7950 13.7306 13.7336 19.0983 19.1209 20.3364 20.3415 21.8685 21.8780 23.6215 23.6269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2232 0.3538 ( 829 PWs) bands (ev): 0.4634 0.4641 4.5594 4.5928 4.8768 4.9476 5.2779 5.3230 6.0555 6.0705 6.3103 6.3389 8.8413 8.8504 11.1453 11.1518 14.2277 14.2302 18.7296 18.7851 21.0010 21.0541 21.8068 21.8570 23.1854 23.1874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2232 0.4955 ( 833 PWs) bands (ev): 0.5689 0.5712 4.6746 4.7714 5.0462 5.1569 5.3636 5.4382 6.1385 6.1531 6.5617 6.5954 8.5846 8.5872 10.5040 10.5158 12.9501 12.9614 18.5298 18.5817 21.0379 21.0630 22.9486 22.9613 23.1360 23.1599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2232 0.6371 ( 830 PWs) bands (ev): 0.5040 0.5063 4.8296 4.9088 5.2945 5.3565 5.4531 5.5323 6.2234 6.2302 7.1726 7.1872 8.7718 8.7801 9.9400 9.9632 11.0697 11.0922 19.0004 19.0285 21.3172 21.3291 22.1769 22.1978 23.5188 23.5350 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2232-0.6379 ( 828 PWs) bands (ev): 0.5328 0.5341 4.8245 4.8668 5.2806 5.3322 5.4696 5.4896 6.2142 6.2263 7.1284 7.1478 8.8152 8.8240 10.0328 10.0409 11.1093 11.1223 18.8194 18.8334 21.0793 21.0913 22.5776 22.5907 23.4693 23.4822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2232-0.4962 ( 827 PWs) bands (ev): 0.6338 0.6343 4.6762 4.6831 5.0124 5.0402 5.3528 5.3752 6.1276 6.1372 6.5851 6.6063 8.7053 8.7169 10.6166 10.6176 13.0309 13.0403 18.1947 18.2098 20.9951 21.0055 22.6537 22.6697 23.3129 23.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2232-0.3546 ( 829 PWs) bands (ev): 0.5076 0.5082 4.5570 4.5683 4.8310 4.8554 5.2722 5.2966 6.0406 6.0438 6.3685 6.3828 8.9848 8.9927 11.2715 11.2731 14.1841 14.1908 18.5683 18.5832 20.6904 20.7019 21.5755 21.5919 23.1598 23.1695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2232-0.2129 ( 832 PWs) bands (ev): 0.1044 0.1053 4.6869 4.7067 4.9560 5.0008 5.3550 5.4012 5.9643 5.9763 6.2309 6.2485 9.4911 9.4971 11.8841 11.8876 13.5835 13.6008 18.7232 18.7642 20.2177 20.2262 21.7534 21.7656 23.5462 23.5633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2232-0.0712 ( 831 PWs) bands (ev): -0.2101 -0.2088 4.8041 4.8138 5.0642 5.1054 5.6139 5.6702 5.8972 5.9109 6.1278 6.1538 10.4389 10.4454 11.9296 11.9491 12.4880 12.4983 17.8189 17.8385 20.7358 20.7419 22.6412 22.6492 24.0765 24.0822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1121 0.1508 ( 831 PWs) bands (ev): -0.2059 -0.2039 4.7128 4.7547 4.9403 5.0129 5.3175 5.4040 5.9305 5.9448 6.0659 6.0888 9.3889 9.4030 13.1039 13.1117 13.8561 13.8639 19.3663 19.4399 20.1933 20.2563 22.3907 22.3957 22.7716 22.7854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1121 0.2925 ( 833 PWs) bands (ev): 0.2269 0.2284 4.5736 4.6188 4.7756 4.8605 5.1468 5.2247 6.0187 6.0279 6.1326 6.1569 8.7072 8.7187 12.9322 12.9382 14.6965 14.7022 18.7668 18.7839 20.4385 20.6130 20.9561 21.1075 23.7709 23.7751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9307 0.8983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1121 0.4342 ( 829 PWs) bands (ev): 0.5498 0.5508 4.5717 4.5856 4.8256 4.9124 5.1801 5.2752 6.0844 6.0965 6.2551 6.2817 8.3695 8.3752 12.2695 12.2846 13.7979 13.8064 19.1703 19.2983 19.5085 19.6072 21.8238 21.8528 23.8396 23.8430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1121 0.5758 ( 825 PWs) bands (ev): 0.5734 0.5754 4.7415 4.7762 5.1027 5.1495 5.3471 5.4607 6.1495 6.1577 6.6151 6.6401 8.3488 8.3561 11.0470 11.0722 12.3478 12.3667 18.7041 18.7458 20.6980 20.7203 22.9476 22.9530 23.2461 23.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1121 0.7175 ( 826 PWs) bands (ev): 0.5547 0.5565 4.7769 4.8248 5.2206 5.2687 5.4289 5.4718 6.1787 6.1872 6.8980 6.9133 9.1468 9.1660 9.4835 9.5229 12.0754 12.0820 18.5129 18.5410 21.3210 21.3292 22.7909 22.8001 23.3394 23.3539 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 = 0.3333-0.1121-0.5575 ( 828 PWs) bands (ev): 0.6294 0.6306 4.6935 4.7235 5.0309 5.0587 5.3357 5.3761 6.1399 6.1572 6.5163 6.5465 8.4105 8.4236 11.3815 11.3896 12.5378 12.5462 18.7311 18.7734 20.0019 20.0169 22.6513 22.6680 23.5999 23.6104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1121-0.4159 ( 827 PWs) bands (ev): 0.5800 0.5811 4.5203 4.5419 4.7623 4.7982 5.1651 5.2146 6.0638 6.0736 6.2704 6.2883 8.5352 8.5465 12.4650 12.4679 14.1040 14.1163 18.7280 18.7704 19.5869 19.6070 21.3345 21.3544 23.8930 23.8996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1121-0.2742 ( 829 PWs) bands (ev): 0.1891 0.1902 4.6118 4.6227 4.7754 4.8307 5.1702 5.2279 5.9905 5.9975 6.1524 6.1664 8.9355 8.9441 13.0797 13.0827 14.5575 14.5652 18.5907 18.6140 20.2331 20.2540 21.1281 21.1477 23.5418 23.5467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1121-0.1325 ( 839 PWs) bands (ev): -0.2469 -0.2454 4.7178 4.7389 4.9728 5.0472 5.3664 5.4422 5.9108 5.9194 6.0695 6.0884 9.7230 9.7318 12.8350 12.8450 13.7493 13.7571 19.4638 19.5168 20.0301 20.0618 22.3445 22.3648 22.6644 22.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1121 0.0091 ( 838 PWs) bands (ev): -0.4059 -0.4040 4.7653 4.7942 5.0357 5.1079 5.4490 5.5312 5.8584 5.8817 6.0731 6.0957 10.4036 10.4152 11.9117 11.9289 13.7408 13.7462 19.7555 19.7991 20.8492 20.8883 21.2563 21.2654 23.7702 23.7930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0014 0.3082 ( 826 PWs) bands (ev): 0.6530 0.6546 4.3534 4.3806 4.6373 4.6430 4.9296 4.9693 6.0914 6.0959 6.1588 6.1621 8.1477 8.1546 14.6610 14.6638 14.6955 14.6970 17.6685 17.6833 19.9726 19.9819 20.3503 20.3583 24.8189 24.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9933 0.9354 0.9282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0014 0.4499 ( 829 PWs) bands (ev): 0.7260 0.7273 4.3866 4.4013 4.6777 4.7196 5.0061 5.0559 6.1028 6.1080 6.1951 6.2038 8.0941 8.0984 13.6887 13.7029 14.3971 14.4001 18.2267 18.2381 19.8622 19.9435 20.5336 20.6086 24.7718 24.7738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0014 0.5916 ( 830 PWs) bands (ev): 0.5583 0.5606 4.5600 4.5862 4.8560 4.9057 5.2600 5.3129 6.0678 6.0793 6.3469 6.3657 8.5380 8.5508 11.5306 11.5484 14.0786 14.0822 18.3992 18.4274 21.0024 21.0395 21.5602 21.5950 23.4727 23.4784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0014 0.7332 ( 829 PWs) bands (ev): 0.5133 0.5154 4.5941 4.6272 4.9151 4.9663 5.3197 5.3494 6.0576 6.0746 6.4257 6.4411 9.2266 9.2330 10.3897 10.4135 13.9868 13.9910 18.3491 18.3777 21.6655 21.7112 21.9151 21.9508 22.7824 22.7895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0014 0.8749 ( 828 PWs) bands (ev): 0.6861 0.6874 4.4930 4.5119 4.7600 4.8087 5.1276 5.1802 6.1044 6.1179 6.2548 6.2705 8.3644 8.3678 12.4241 12.4391 14.1845 14.1888 18.3040 18.3295 20.1306 20.1785 20.9527 20.9986 24.3066 24.3119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0014-0.4001 ( 829 PWs) bands (ev): 0.8203 0.8210 4.3232 4.3418 4.5924 4.6226 4.8974 4.9336 6.1167 6.1247 6.1916 6.1952 8.2028 8.2067 14.3796 14.3938 14.5182 14.5230 17.7105 17.7208 19.5787 19.6584 20.1333 20.2050 24.9179 24.9230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0014-0.2585 ( 828 PWs) bands (ev): 0.5769 0.5781 4.4678 4.4890 4.6308 4.6686 4.9497 4.9910 6.0864 6.0942 6.1538 6.1595 8.3960 8.4003 14.1397 14.1477 14.6787 14.6819 17.7863 17.7972 19.9552 20.0548 20.2741 20.3661 24.6654 24.6694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9802 0.9752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0014-0.1168 ( 824 PWs) bands (ev): 0.2195 0.2214 4.6025 4.6169 4.8213 4.8615 5.2322 5.2776 5.9878 6.0049 6.1968 6.2113 9.0793 9.0874 12.1549 12.1697 14.6274 14.6331 18.8920 18.8978 20.6176 20.7452 20.9146 21.0338 23.3237 23.3260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0014 0.0249 ( 825 PWs) bands (ev): 0.1085 0.1110 4.6418 4.6509 4.8773 4.9246 5.2898 5.3526 5.9444 5.9675 6.2393 6.2613 9.5478 9.5607 11.3195 11.3396 14.6024 14.6089 19.2545 19.2702 21.2347 21.2724 21.4889 21.5282 22.2334 22.2491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0014 0.1666 ( 828 PWs) bands (ev): 0.3167 0.3194 4.5516 4.5770 4.7508 4.8094 5.1187 5.2053 6.0166 6.0311 6.1634 6.1810 8.5635 8.5782 13.1744 13.1885 14.6817 14.6876 18.5252 18.5409 20.4264 20.5995 20.7067 20.8682 23.8862 23.8894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9755 0.9627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1097 0.3886 ( 831 PWs) bands (ev): 0.7120 0.7135 4.4092 4.4257 4.6946 4.7385 5.0308 5.0848 6.1010 6.1065 6.2032 6.2130 8.1084 8.1139 13.4676 13.4822 14.3576 14.3606 18.2876 18.3022 19.9219 19.9963 20.6294 20.6990 24.6788 24.6809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1097 0.5302 ( 830 PWs) bands (ev): 0.6017 0.6036 4.5938 4.6306 4.8701 4.8904 5.2306 5.2702 6.0894 6.1043 6.3074 6.3133 8.2605 8.2693 12.3274 12.3386 13.4710 13.4813 19.0257 19.0529 19.4755 19.4977 22.0569 22.0595 23.8701 23.8770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1097 0.6719 ( 831 PWs) bands (ev): 0.4704 0.4727 4.7068 4.7429 5.0137 5.0687 5.3214 5.3909 6.0685 6.0865 6.4846 6.4973 9.1619 9.1719 10.4521 10.4744 13.1319 13.1434 19.1666 19.1813 20.3209 20.3420 21.9007 21.9085 23.9348 23.9489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1097 0.8136 ( 824 PWs) bands (ev): 0.5525 0.5545 4.6654 4.6893 4.9171 4.9955 5.2699 5.3646 6.0983 6.1082 6.3878 6.4040 8.6614 8.6691 11.4059 11.4284 13.2035 13.2183 19.1518 19.2119 19.6617 19.7215 22.1588 22.1651 23.5748 23.5868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1097 0.9553 ( 827 PWs) bands (ev): 0.7510 0.7523 4.4808 4.5062 4.7071 4.7892 5.0365 5.1236 6.1223 6.1388 6.2275 6.2372 8.2331 8.2393 13.0857 13.1117 13.8785 13.8936 18.4144 18.4351 19.5327 19.5672 21.0316 21.0587 24.4747 24.4788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1097-0.3198 ( 826 PWs) bands (ev): 0.6953 0.6960 4.4382 4.4503 4.6701 4.6917 5.0011 5.0230 6.1005 6.1128 6.1932 6.2008 8.3069 8.3088 13.6260 13.6336 14.3645 14.3688 18.1881 18.1954 19.5949 19.6327 20.5729 20.6069 24.7644 24.7707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1097-0.1781 ( 825 PWs) bands (ev): 0.3499 0.3513 4.6271 4.6316 4.8330 4.8399 5.2074 5.2209 6.0357 6.0461 6.1911 6.2034 8.7444 8.7477 12.9229 12.9319 13.8008 13.8068 18.7341 18.7434 19.5966 19.6175 21.7389 21.7494 23.7569 23.7659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1097-0.0364 ( 827 PWs) bands (ev): 0.1153 0.1174 4.7121 4.7195 4.9469 5.0037 5.3251 5.3951 5.9670 5.9839 6.2590 6.2817 9.6653 9.6782 11.2206 11.2418 13.7899 13.7985 19.1807 19.2077 20.3617 20.3690 21.4904 21.4999 23.8450 23.8653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1097 0.1052 ( 828 PWs) bands (ev): 0.1890 0.1917 4.6696 4.6838 4.8682 4.9863 5.2543 5.3938 5.9924 6.0038 6.2159 6.2511 8.9860 9.0037 12.2134 12.2355 13.8247 13.8351 19.1496 19.2186 19.8284 19.8657 21.9773 21.9858 23.2552 23.2708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1097 0.2469 ( 825 PWs) bands (ev): 0.4993 0.5021 4.5030 4.5425 4.7018 4.8242 5.0342 5.1750 6.0649 6.0662 6.1721 6.1986 8.2995 8.3136 13.7707 13.8112 13.9843 14.0039 18.6114 18.6375 19.4577 19.5178 21.3214 21.3685 24.0601 24.0665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2209 0.4689 ( 826 PWs) bands (ev): 0.5930 0.5948 4.6962 4.7541 4.9703 5.0261 5.3148 5.3870 6.1345 6.1412 6.4015 6.4196 8.2239 8.2303 11.6301 11.6480 13.1496 13.1559 17.8583 17.8837 20.9830 20.9918 22.5096 22.5172 23.6023 23.6103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2209 0.6106 ( 831 PWs) bands (ev): 0.4242 0.4263 4.8600 4.9401 5.2024 5.2350 5.4610 5.5259 6.1342 6.1524 6.6089 6.6144 8.7126 8.7249 10.9221 10.9405 11.9419 11.9530 17.8153 17.8293 21.0087 21.0201 22.3609 22.3766 24.7049 24.7132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2209 0.7523 ( 826 PWs) bands (ev): 0.4000 0.4021 4.8908 4.9690 5.2198 5.2723 5.4583 5.5574 6.1449 6.1578 6.6440 6.6629 9.0915 9.1025 10.5324 10.5664 11.6675 11.6940 17.8824 17.8950 21.0012 21.0107 22.1181 22.1301 24.9686 24.9824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2209 0.8939 ( 829 PWs) bands (ev): 0.5697 0.5715 4.7576 4.8185 5.0182 5.0988 5.3459 5.4474 6.1556 6.1746 6.4419 6.4734 8.3922 8.4034 11.4052 11.4274 12.7228 12.7372 17.6770 17.6991 20.8332 20.8431 22.7989 22.8048 23.4865 23.4940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2209 1.0356 ( 825 PWs) bands (ev): 0.6808 0.6820 4.5784 4.6136 4.8775 4.9062 5.2347 5.2707 6.1196 6.1364 6.3455 6.3685 8.3605 8.3679 11.8723 11.8844 13.4643 13.4693 18.5420 18.5823 19.9088 19.9235 21.9427 21.9629 23.9648 23.9718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2209-0.2394 ( 823 PWs) bands (ev): 0.4704 0.4712 4.7173 4.7431 4.9236 4.9395 5.3042 5.3169 6.0841 6.1002 6.3053 6.3203 8.6351 8.6376 12.2171 12.2260 12.9487 12.9549 18.1023 18.1123 20.2868 20.2991 22.3733 22.3842 23.6060 23.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2209-0.0977 ( 823 PWs) bands (ev): 0.1812 0.1825 4.9027 4.9258 5.0509 5.0635 5.4910 5.5186 6.0440 6.0508 6.3063 6.3253 9.3832 9.3923 11.6494 11.6660 12.3241 12.3348 17.3247 17.3347 20.7862 20.7952 22.7922 22.7988 24.1720 24.1805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2209 0.0439 ( 830 PWs) bands (ev): 0.1206 0.1227 4.9272 4.9683 5.0498 5.0963 5.4978 5.6151 6.0205 6.0373 6.3102 6.3465 9.5748 9.5907 11.3134 11.3508 12.3625 12.3813 17.3187 17.3414 20.6992 20.7078 22.6050 22.6189 25.0143 25.0271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2209 0.1856 ( 827 PWs) bands (ev): 0.3329 0.3357 4.7808 4.8350 4.9234 5.0425 5.3100 5.4928 6.0703 6.0882 6.2726 6.3193 8.6539 8.6735 12.2565 12.3140 12.7548 12.7927 17.8793 17.9200 20.4867 20.4951 22.7737 22.8086 23.3288 23.3599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2209 0.3273 ( 825 PWs) bands (ev): 0.5988 0.6013 4.6000 4.6259 4.8626 4.9401 5.1980 5.3251 6.1018 6.1079 6.3250 6.3538 8.2830 8.2955 12.1033 12.1290 13.4133 13.4272 19.0934 19.2200 19.6140 19.7091 22.0548 22.0758 23.6620 23.6704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3320 0.5493 ( 822 PWs) bands (ev): 0.3995 0.4011 4.9059 4.9698 5.4137 5.4865 5.6312 5.6617 6.2285 6.2369 6.9797 6.9910 8.4875 8.4952 10.0435 10.0627 11.8861 11.8912 16.7065 16.7216 20.9735 20.9769 24.2411 24.2493 24.9474 24.9524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3320 0.6910 ( 819 PWs) bands (ev): 0.2832 0.2848 4.9614 5.0248 5.5573 5.6323 5.7957 5.8251 6.2680 6.2857 7.0347 7.0484 8.8183 8.8227 10.2914 10.3481 10.7505 10.7888 16.2746 16.2853 20.4679 20.4688 24.4691 24.4733 26.2912 26.3027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3320 0.8326 ( 820 PWs) bands (ev): 0.3720 0.3737 4.9235 4.9864 5.4542 5.5257 5.6726 5.7179 6.2459 6.2645 7.0053 7.0363 8.5852 8.5938 10.0241 10.0411 11.6496 11.6583 16.4933 16.5079 20.7606 20.7630 24.3330 24.3416 25.1369 25.1388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3320 0.9743 ( 828 PWs) bands (ev): 0.5547 0.5561 4.7937 4.8460 5.2023 5.2531 5.4824 5.4941 6.1834 6.1984 6.8247 6.8515 8.6031 8.6124 10.1738 10.1899 12.2150 12.2189 17.8579 17.8821 21.2620 21.2662 22.8860 22.9046 23.8658 23.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3320 1.1160 ( 826 PWs) bands (ev): 0.5278 0.5292 4.7794 4.8241 5.1629 5.1968 5.4032 5.4338 6.1493 6.1633 6.6936 6.7136 8.8036 8.8098 10.6141 10.6288 11.9442 11.9520 18.7894 18.8114 20.5411 20.5519 22.3613 22.3701 24.0147 24.0316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3320-0.1591 ( 822 PWs) bands (ev): 0.2766 0.2776 4.9504 4.9853 5.3302 5.3578 5.5994 5.6245 6.1500 6.1656 6.5371 6.5531 9.1767 9.1872 10.9439 10.9640 11.4986 11.5116 16.6598 16.6676 20.7545 20.7591 23.5585 23.5636 25.2226 25.2331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3320-0.0174 ( 825 PWs) bands (ev): 0.1182 0.1193 4.9886 5.0158 5.5322 5.5493 5.7793 5.8075 6.1428 6.1493 6.4117 6.4335 9.7033 9.7239 10.8441 10.9054 11.1801 11.2315 15.6843 15.6963 20.2870 20.2886 24.9561 24.9642 26.3788 26.3879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3320 0.1243 ( 829 PWs) bands (ev): 0.2131 0.2151 4.9419 5.0251 5.3809 5.4210 5.6377 5.7377 6.1576 6.1670 6.4851 6.5174 9.1790 9.1932 10.8464 10.8980 11.6391 11.6750 16.3629 16.3826 20.4722 20.4767 24.0648 24.0819 25.4878 25.5048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3320 0.2659 ( 830 PWs) bands (ev): 0.4603 0.4628 4.8125 4.8970 5.1797 5.2230 5.3802 5.5144 6.1489 6.1553 6.6603 6.6843 8.7157 8.7315 10.7646 10.7976 11.9222 11.9446 18.4520 18.4858 20.9361 20.9490 22.0160 22.0363 24.4484 24.4628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3320 0.4076 ( 824 PWs) bands (ev): 0.5530 0.5549 4.7789 4.8221 5.1882 5.2334 5.4046 5.4952 6.1723 6.1750 6.7972 6.8171 8.5245 8.5328 10.3555 10.3767 12.1868 12.1992 18.3634 18.3933 21.3119 21.3269 22.9678 22.9797 23.2796 23.3048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4431 0.6296 ( 818 PWs) bands (ev): 0.2352 0.2361 4.9679 4.9972 5.7411 5.7862 5.9469 5.9618 6.3705 6.3804 7.7138 7.7310 7.8946 7.9000 10.1003 10.1265 10.9784 10.9927 15.4109 15.4194 20.2002 20.2012 25.9732 25.9763 27.2605 27.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4431 0.7713 ( 816 PWs) bands (ev): 0.2228 0.2237 4.9687 4.9976 5.7616 5.8059 5.9688 5.9830 6.3841 6.3942 7.6721 7.6857 7.9146 7.9171 10.1779 10.2097 10.9122 10.9318 15.3058 15.3139 20.1561 20.1570 26.1058 26.1083 27.4059 27.4167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4431 0.9130 ( 822 PWs) bands (ev): 0.3949 0.3960 4.9403 4.9742 5.4669 5.5101 5.6908 5.7196 6.2766 6.2838 7.5455 7.5564 8.4216 8.4249 9.6255 9.6389 11.1358 11.1421 16.9717 16.9838 20.8857 20.8885 24.2723 24.2834 24.8695 24.8856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4431 1.0547 ( 825 PWs) bands (ev): 0.5172 0.5189 4.8446 4.8899 5.3517 5.3692 5.4381 5.5055 6.2398 6.2459 7.3271 7.3366 9.1865 9.2102 9.3699 9.4113 10.8497 10.8642 19.1751 19.1945 21.3668 21.3753 22.4201 22.4314 22.9781 22.9930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4431 1.1963 ( 823 PWs) bands (ev): 0.3792 0.3810 4.9163 5.0032 5.3761 5.4753 5.6453 5.6731 6.2485 6.2581 7.1665 7.1763 8.8805 8.8908 10.1165 10.1541 10.6929 10.7168 17.3907 17.3997 20.9228 20.9283 23.2820 23.2925 25.1376 25.1534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4431-0.0787 ( 817 PWs) bands (ev): 0.1774 0.1783 4.9634 4.9926 5.7538 5.8007 5.9424 5.9500 6.3499 6.3642 6.8371 6.8442 8.8163 8.8306 10.4898 10.5548 10.8709 10.9239 15.2610 15.2685 20.1456 20.1465 25.8978 25.9059 27.4565 27.4837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4431 0.0630 ( 815 PWs) bands (ev): 0.1641 0.1649 4.9658 4.9891 5.7863 5.8255 5.9612 5.9705 6.3726 6.3869 6.7932 6.7996 8.8237 8.8387 10.5153 10.5720 10.8968 10.9436 15.1213 15.1284 20.1046 20.1055 26.1387 26.1465 27.5484 27.5780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4431 0.2046 ( 821 PWs) bands (ev): 0.3538 0.3555 4.9260 5.0086 5.4104 5.5067 5.6820 5.7072 6.2529 6.2631 7.1408 7.1506 8.8551 8.8656 10.1784 10.2216 10.6981 10.7257 17.1039 17.1127 20.8011 20.8050 23.5884 23.5983 25.4332 25.4491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4431 0.3463 ( 827 PWs) bands (ev): 0.5147 0.5165 4.8426 4.8936 5.3452 5.3714 5.4390 5.5024 6.2387 6.2449 7.3108 7.3202 9.1693 9.1836 9.4529 9.4848 10.8173 10.8328 19.2217 19.2405 21.3491 21.3603 22.2412 22.2535 23.1237 23.1375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4431 0.4880 ( 823 PWs) bands (ev): 0.4170 0.4182 4.9316 4.9656 5.4343 5.4761 5.6547 5.6873 6.2695 6.2763 7.5124 7.5230 8.5192 8.5224 9.5813 9.5952 11.1159 11.1229 17.2338 17.2463 21.0062 21.0093 24.0130 24.0244 24.5441 24.5598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4458-0.0132 ( 813 PWs) bands (ev): 0.1504 0.1506 4.9894 4.9933 5.8741 5.8763 5.9939 6.0072 6.4444 6.4551 6.6717 6.6823 8.8633 8.8755 10.6623 10.6670 10.8251 10.8298 14.8504 14.8548 20.0073 20.0082 26.6581 26.6660 27.5944 27.5987 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 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4458 0.1285 ( 816 PWs) bands (ev): 0.2570 0.2574 4.9923 4.9946 5.6339 5.6510 5.8195 5.8498 6.2894 6.2941 6.9784 6.9936 8.8169 8.8294 10.4916 10.4965 10.6440 10.6517 16.0688 16.0712 20.3841 20.3843 25.0520 25.0577 26.4378 26.4416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4458 0.2701 ( 825 PWs) bands (ev): 0.4619 0.4633 4.9035 4.9330 5.3572 5.3797 5.4938 5.5722 6.2392 6.2461 7.2196 7.2374 8.9860 8.9957 9.8320 9.8338 10.7386 10.7598 18.5622 18.5687 21.4846 21.4849 22.3484 22.3508 23.8320 23.8432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4458 0.4118 ( 827 PWs) bands (ev): 0.4773 0.4798 4.8462 4.9539 5.3046 5.4292 5.5466 5.5666 6.2493 6.2585 7.3801 7.3979 8.9280 8.9287 9.3237 9.3272 11.1104 11.1255 18.4244 18.4481 21.4200 21.4222 23.1349 23.1599 23.2433 23.2447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4458 0.5535 ( 827 PWs) bands (ev): 0.2933 0.2954 4.9190 5.0037 5.5761 5.7008 5.8423 5.8449 6.3178 6.3275 7.6755 7.6865 8.0592 8.0627 9.6960 9.7257 11.3256 11.3318 16.0982 16.1140 20.4260 20.4280 25.2671 25.2679 26.2293 26.2297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4458-0.7215 ( 816 PWs) bands (ev): 0.1927 0.1935 4.9552 4.9831 5.7789 5.8220 6.0145 6.0165 6.4159 6.4228 7.5845 7.5848 7.9494 7.9502 10.3797 10.4412 10.7657 10.8147 15.1375 15.1426 20.1033 20.1035 26.3616 26.3618 27.6532 27.6678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4458-0.5799 ( 817 PWs) bands (ev): 0.3057 0.3062 4.9518 4.9756 5.5995 5.6340 5.8337 5.8359 6.3176 6.3234 7.7041 7.7043 8.0701 8.0716 9.9658 9.9752 11.0259 11.0266 16.0323 16.0328 20.5778 20.5791 25.2540 25.2540 26.0964 26.0965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4458-0.4382 ( 825 PWs) bands (ev): 0.4994 0.5007 4.8618 4.9126 5.3278 5.4006 5.5384 5.5402 6.2480 6.2577 7.4203 7.4249 8.9420 8.9440 9.4787 9.4821 10.9248 10.9388 18.2551 18.2612 21.5422 21.5518 23.1551 23.1590 23.2162 23.2256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4458-0.2965 ( 828 PWs) bands (ev): 0.4847 0.4857 4.8991 4.9136 5.3432 5.3649 5.5223 5.5371 6.2363 6.2453 7.2617 7.2664 9.0467 9.0498 9.8457 9.8476 10.6763 10.6920 18.5068 18.5196 21.4461 21.4481 21.8815 21.8842 24.2691 24.2864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4458-0.1549 ( 818 PWs) bands (ev): 0.2701 0.2707 4.9889 4.9935 5.6067 5.6299 5.8366 5.8427 6.2800 6.2906 7.0238 7.0293 8.8022 8.8120 10.5026 10.5059 10.6669 10.6743 16.0099 16.0209 20.3592 20.3605 24.5733 24.5846 26.7871 26.8136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3347 0.0672 ( 827 PWs) bands (ev): 0.1623 0.1631 4.9950 5.0280 5.4755 5.4947 5.7419 5.7817 6.1432 6.1502 6.4298 6.4432 9.4743 9.4893 10.8999 10.9509 11.3006 11.3414 15.9571 15.9661 20.3698 20.3717 24.8070 24.8174 25.7343 25.7463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3347 0.2088 ( 831 PWs) bands (ev): 0.3780 0.3788 4.9156 4.9401 5.2353 5.2617 5.4867 5.5573 6.1425 6.1555 6.5786 6.6040 8.8580 8.8687 10.8596 10.8826 11.7615 11.7828 17.6536 17.6680 21.0158 21.0224 22.7168 22.7225 24.8449 24.8494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3347 0.3505 ( 826 PWs) bands (ev): 0.5489 0.5510 4.7409 4.8169 5.1480 5.2219 5.3825 5.4723 6.1583 6.1715 6.7178 6.7469 8.5967 8.5998 10.4341 10.4496 12.1937 12.2107 19.1136 19.1725 20.6478 20.6855 22.7585 22.7635 23.3059 23.3245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3347 0.4922 ( 824 PWs) bands (ev): 0.4529 0.4557 4.8195 4.9541 5.2724 5.4162 5.5454 5.6204 6.2142 6.2240 6.8891 6.9194 8.4445 8.4567 10.0221 10.0376 12.2631 12.2733 17.2130 17.2446 21.0974 21.1036 23.6681 23.6895 24.4899 24.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3347 0.6338 ( 825 PWs) bands (ev): 0.2950 0.2971 4.9243 5.0118 5.5099 5.6172 5.7568 5.7891 6.2693 6.2773 7.0421 7.0550 8.6925 8.7029 10.0427 10.0752 11.2756 11.2913 16.3738 16.3896 20.5049 20.5071 24.4911 24.5029 26.0626 26.0758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3347-0.6412 ( 813 PWs) bands (ev): 0.3195 0.3202 4.9479 4.9792 5.5153 5.5576 5.7420 5.7477 6.2606 6.2752 7.0461 7.0611 8.7218 8.7290 10.2019 10.2144 11.1409 11.1443 16.3318 16.3355 20.6988 20.7014 24.4590 24.4664 25.7847 25.7979 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3347-0.4995 ( 827 PWs) bands (ev): 0.5090 0.5095 4.8507 4.8699 5.2744 5.3085 5.5316 5.5418 6.2024 6.2142 6.9099 6.9354 8.5711 8.5823 10.1398 10.1422 12.0786 12.0843 17.1773 17.1822 21.4488 21.4573 23.4638 23.4740 24.1475 24.1601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3347-0.3579 ( 830 PWs) bands (ev): 0.5898 0.5906 4.7522 4.7665 5.1484 5.1829 5.3865 5.4113 6.1553 6.1692 6.7520 6.7754 8.7180 8.7295 10.5187 10.5206 12.0435 12.0569 19.0493 19.0829 20.2843 20.2966 22.5437 22.5565 23.6610 23.6796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3347-0.2162 ( 823 PWs) bands (ev): 0.3849 0.3858 4.9202 4.9472 5.2288 5.2723 5.5013 5.5501 6.1443 6.1634 6.6031 6.6243 8.9707 8.9780 10.8779 10.8879 11.7269 11.7376 17.2938 17.3142 20.8358 20.8401 22.5743 22.5868 25.0320 25.0514 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3347-0.0745 ( 824 PWs) bands (ev): 0.1605 0.1615 4.9961 5.0283 5.4682 5.5006 5.7534 5.7970 6.1402 6.1666 6.4318 6.4523 9.5613 9.5688 10.9121 10.9797 11.2332 11.2920 15.8061 15.8200 20.3020 20.3040 24.6860 24.6968 25.7285 25.7399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2236 0.1475 ( 829 PWs) bands (ev): 0.2731 0.2745 4.8426 4.8672 4.9863 5.0472 5.4054 5.4949 6.0546 6.0671 6.2762 6.2969 8.8522 8.8645 12.2388 12.3185 12.4034 12.4722 17.6474 17.6674 20.7163 20.7233 23.0541 23.0835 23.3959 23.4213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2236 0.2892 ( 828 PWs) bands (ev): 0.5526 0.5538 4.6337 4.6490 4.8749 4.9593 5.2189 5.3210 6.0951 6.1082 6.2952 6.3232 8.3521 8.3576 12.1294 12.1492 13.3444 13.3583 18.9755 19.0432 19.8074 19.8457 22.1434 22.1634 23.7173 23.7219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2236 0.4309 ( 829 PWs) bands (ev): 0.6151 0.6176 4.6198 4.7116 4.9093 5.0188 5.2411 5.3802 6.1370 6.1484 6.3486 6.3857 8.2108 8.2175 11.6679 11.6870 13.4314 13.4418 18.1515 18.2040 20.6887 20.7066 22.3358 22.3573 23.6082 23.6156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2236 0.5725 ( 827 PWs) bands (ev): 0.4521 0.4548 4.8037 4.9116 5.1348 5.2084 5.3884 5.5428 6.1518 6.1620 6.5524 6.5851 8.4942 8.5116 11.1112 11.1442 12.2447 12.2669 17.8666 17.9023 20.8975 20.9065 22.5930 22.6130 24.2150 24.2272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2236 0.7142 ( 823 PWs) bands (ev): 0.3836 0.3854 4.8836 4.9589 5.2391 5.2778 5.4622 5.5304 6.1460 6.1523 6.6727 6.6883 9.2562 9.2702 10.3492 10.3792 11.6219 11.6358 17.9221 17.9354 21.1096 21.1272 22.0402 22.0577 25.2352 25.2544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2236-0.5608 ( 823 PWs) bands (ev): 0.5279 0.5285 4.7963 4.8213 5.0928 5.1290 5.4101 5.4307 6.1486 6.1668 6.5192 6.5433 8.5123 8.5204 11.3060 11.3096 12.3666 12.3734 17.6162 17.6244 20.9947 21.0082 22.8565 22.8661 23.7632 23.7768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2236-0.4192 ( 832 PWs) bands (ev): 0.6943 0.6949 4.6041 4.6207 4.8722 4.9052 5.2511 5.2859 6.1239 6.1376 6.3799 6.4020 8.3384 8.3521 11.8181 11.8197 13.3954 13.4026 18.1320 18.1450 20.4103 20.4204 21.9282 21.9412 23.9495 23.9592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2236-0.2775 ( 825 PWs) bands (ev): 0.5574 0.5586 4.6573 4.6776 4.8775 4.9162 5.2401 5.3096 6.0869 6.1063 6.3214 6.3451 8.5230 8.5350 12.2009 12.2073 13.1694 13.1828 18.4656 18.5077 19.8387 19.8475 22.1069 22.1222 23.6147 23.6236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2236-0.1358 ( 825 PWs) bands (ev): 0.2489 0.2505 4.8600 4.8856 4.9926 5.0649 5.4380 5.5321 6.0522 6.0745 6.2897 6.3123 9.1244 9.1341 11.9967 12.0529 12.3408 12.3850 17.4130 17.4340 20.6033 20.6109 22.8461 22.8599 23.6319 23.6380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2236 0.0058 ( 828 PWs) bands (ev): 0.1187 0.1204 4.9424 4.9701 5.0656 5.0994 5.5277 5.6158 6.0079 6.0236 6.3199 6.3349 9.8000 9.8108 11.0520 11.0821 12.3587 12.3732 17.2796 17.2946 20.7343 20.7403 22.5296 22.5383 25.5910 25.6089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1125 0.2279 ( 829 PWs) bands (ev): 0.4621 0.4638 4.5326 4.5601 4.7487 4.8165 5.0861 5.1668 6.0608 6.0646 6.1702 6.1813 8.3581 8.3680 13.6951 13.7166 13.8815 13.8917 18.6029 18.6371 19.6698 19.7019 21.3261 21.3491 24.1518 24.1562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1125 0.3695 ( 825 PWs) bands (ev): 0.7034 0.7045 4.4000 4.4111 4.6764 4.7680 4.9882 5.0877 6.1063 6.1144 6.1856 6.2024 8.1215 8.1227 13.4657 13.4827 14.4616 14.4666 18.3748 18.3936 19.7271 19.8481 20.7070 20.8126 24.6615 24.6654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1125 0.5112 ( 827 PWs) bands (ev): 0.6196 0.6221 4.5666 4.5998 4.8120 4.9064 5.1445 5.2837 6.1039 6.1120 6.2727 6.3025 8.2065 8.2178 12.5303 12.5594 13.5258 13.5428 18.9951 19.1184 19.4773 19.5642 21.8528 21.8804 23.8419 23.8489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1125 0.6529 ( 827 PWs) bands (ev): 0.4745 0.4769 4.6922 4.7301 4.9998 5.0600 5.2969 5.3931 6.0790 6.0865 6.4759 6.5004 9.0173 9.0303 10.6606 10.6842 13.1212 13.1285 19.1453 19.2083 20.4085 20.4527 21.8798 21.8886 23.7907 23.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1125 0.7945 ( 829 PWs) bands (ev): 0.5339 0.5353 4.6563 4.6950 4.9606 4.9943 5.3167 5.3338 6.0871 6.1021 6.4222 6.4397 8.7879 8.7918 11.1615 11.1767 13.1826 13.1875 19.1539 19.2224 19.7183 19.7621 22.3292 22.3454 23.6473 23.6637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1125-0.4805 ( 827 PWs) bands (ev): 0.7401 0.7406 4.4940 4.5196 4.7484 4.7630 5.0949 5.1275 6.1145 6.1309 6.2506 6.2625 8.2531 8.2617 12.9690 12.9720 13.7728 13.7806 18.4253 18.4458 19.5658 19.5774 21.1799 21.1977 24.5144 24.5220 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1125-0.3388 ( 827 PWs) bands (ev): 0.7331 0.7342 4.4005 4.4288 4.6524 4.6776 4.9891 5.0370 6.0979 6.1068 6.2093 6.2183 8.2797 8.2890 13.6196 13.6216 14.4301 14.4398 18.1166 18.1371 19.6246 19.6577 20.4887 20.5213 24.7009 24.7069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1125-0.1971 ( 827 PWs) bands (ev): 0.4009 0.4026 4.5720 4.6015 4.7862 4.8763 5.1384 5.2320 6.0402 6.0557 6.1870 6.2004 8.6511 8.6601 13.1588 13.1796 13.8217 13.8297 18.7145 18.7436 19.4381 19.4543 21.6245 21.6366 23.6580 23.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1125-0.0555 ( 829 PWs) bands (ev): 0.1356 0.1377 4.6846 4.7034 4.9398 5.0185 5.3185 5.4082 5.9721 5.9849 6.2516 6.2678 9.5679 9.5786 11.3540 11.3755 13.8101 13.8169 19.1965 19.2125 20.2286 20.2390 21.5113 21.5133 23.6450 23.6588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1125 0.0862 ( 829 PWs) bands (ev): 0.1699 0.1721 4.6769 4.6888 4.9149 4.9781 5.2993 5.3850 5.9753 5.9951 6.2315 6.2486 9.1296 9.1433 11.9637 11.9808 13.8291 13.8376 19.1468 19.1892 19.9589 19.9926 21.9277 21.9365 23.4598 23.4760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.7318 ev ! total energy = -121.23394569 Ry Harris-Foulkes estimate = -121.23394566 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -6.98695437 Ry hartree contribution = 21.08535306 Ry xc contribution = -28.46967305 Ry ewald contribution = -106.86266274 Ry smearing contrib. (-TS) = -0.00000859 Ry convergence has been achieved in 10 iterations Writing output data file CdS.save init_run : 3.48s CPU 3.80s WALL ( 1 calls) electrons : 122.49s CPU 124.32s WALL ( 1 calls) Called by init_run: wfcinit : 2.84s CPU 2.94s WALL ( 1 calls) potinit : 0.08s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 104.21s CPU 105.60s WALL ( 11 calls) sum_band : 17.19s CPU 17.47s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.10s WALL ( 11 calls) newd : 1.03s CPU 1.05s WALL ( 11 calls) mix_rho : 0.05s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.27s WALL ( 9338 calls) cegterg : 100.18s CPU 101.58s WALL ( 4466 calls) Called by sum_band: sum_band:bec : 2.22s CPU 2.25s WALL ( 4466 calls) addusdens : 0.53s CPU 0.53s WALL ( 11 calls) Called by *egterg: h_psi : 63.86s CPU 69.95s WALL ( 16501 calls) s_psi : 6.90s CPU 6.94s WALL ( 16501 calls) g_psi : 0.09s CPU 0.09s WALL ( 11629 calls) cdiaghg : 21.30s CPU 21.57s WALL ( 15689 calls) cegterg:over : 1.77s CPU 1.77s WALL ( 11629 calls) cegterg:upda : 0.33s CPU 0.34s WALL ( 11629 calls) cegterg:last : 0.15s CPU 0.16s WALL ( 4474 calls) Called by h_psi: h_psi:vloc : 58.15s CPU 63.89s WALL ( 16501 calls) h_psi:vnl : 5.68s CPU 6.00s WALL ( 16501 calls) add_vuspsi : 3.81s CPU 4.03s WALL ( 16501 calls) General routines calbec : 2.55s CPU 2.65s WALL ( 20967 calls) fft : 0.22s CPU 0.24s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 66.34s CPU 71.26s WALL ( 1443336 calls) interpolate : 0.07s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 49.35s CPU 50.41s WALL ( 1443759 calls) PWSCF : 2m15.38s CPU 2m20.16s WALL This run was terminated on: 15: 7:35 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=