Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 4 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 23 8 827 330 72 Max 43 24 9 831 345 75 Sum 1545 853 299 29865 12133 2639 bravais-lattice index = 14 lattice parameter (alat) = 7.8260 a.u. unit-cell volume = 307.6347 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.825975 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.577826 celldm(5)= -0.577826 celldm(6)= 0.155652 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.155652 0.987812 0.000000 ) a(3) = ( -0.577826 -0.493906 0.649749 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.157573 0.769528 ) b(2) = ( 0.000000 1.012338 0.769528 ) b(3) = ( 0.000000 0.000000 1.539056 ) PseudoPot. # 1 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sr 10.00 87.62000 Sr( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, 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 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 291 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015625 k( 2) = ( 0.0000000 0.0000000 0.1539056), wk = 0.0031250 k( 3) = ( 0.0000000 0.0000000 0.3078111), wk = 0.0031250 k( 4) = ( 0.0000000 0.0000000 0.4617167), wk = 0.0031250 k( 5) = ( 0.0000000 0.0000000 0.6156222), wk = 0.0031250 k( 6) = ( 0.0000000 0.0000000 -0.7695278), wk = 0.0015625 k( 7) = ( 0.0000000 0.1265423 0.0961910), wk = 0.0031250 k( 8) = ( 0.0000000 0.1265423 0.2500965), wk = 0.0031250 k( 9) = ( 0.0000000 0.1265423 0.4040021), wk = 0.0031250 k( 10) = ( 0.0000000 0.1265423 0.5579076), wk = 0.0031250 k( 11) = ( 0.0000000 0.1265423 0.7118132), wk = 0.0031250 k( 12) = ( 0.0000000 0.1265423 -0.6733368), wk = 0.0031250 k( 13) = ( 0.0000000 0.1265423 -0.5194312), wk = 0.0031250 k( 14) = ( 0.0000000 0.1265423 -0.3655257), wk = 0.0031250 k( 15) = ( 0.0000000 0.1265423 -0.2116201), wk = 0.0031250 k( 16) = ( 0.0000000 0.1265423 -0.0577146), wk = 0.0031250 k( 17) = ( 0.0000000 0.2530846 0.1923819), wk = 0.0031250 k( 18) = ( 0.0000000 0.2530846 0.3462875), wk = 0.0031250 k( 19) = ( 0.0000000 0.2530846 0.5001931), wk = 0.0031250 k( 20) = ( 0.0000000 0.2530846 0.6540986), wk = 0.0031250 k( 21) = ( 0.0000000 0.2530846 0.8080042), wk = 0.0031250 k( 22) = ( 0.0000000 0.2530846 -0.5771458), wk = 0.0031250 k( 23) = ( 0.0000000 0.2530846 -0.4232403), wk = 0.0031250 k( 24) = ( 0.0000000 0.2530846 -0.2693347), wk = 0.0031250 k( 25) = ( 0.0000000 0.2530846 -0.1154292), wk = 0.0031250 k( 26) = ( 0.0000000 0.2530846 0.0384764), wk = 0.0031250 k( 27) = ( 0.0000000 0.3796269 0.2885729), wk = 0.0031250 k( 28) = ( 0.0000000 0.3796269 0.4424785), wk = 0.0031250 k( 29) = ( 0.0000000 0.3796269 0.5963840), wk = 0.0031250 k( 30) = ( 0.0000000 0.3796269 0.7502896), wk = 0.0031250 k( 31) = ( 0.0000000 0.3796269 0.9041951), wk = 0.0031250 k( 32) = ( 0.0000000 0.3796269 -0.4809549), wk = 0.0031250 k( 33) = ( 0.0000000 0.3796269 -0.3270493), wk = 0.0031250 k( 34) = ( 0.0000000 0.3796269 -0.1731437), wk = 0.0031250 k( 35) = ( 0.0000000 0.3796269 -0.0192382), wk = 0.0031250 k( 36) = ( 0.0000000 0.3796269 0.1346674), wk = 0.0031250 k( 37) = ( 0.0000000 -0.5061692 -0.3847639), wk = 0.0031250 k( 38) = ( 0.0000000 -0.5061692 -0.2308583), wk = 0.0062500 k( 39) = ( 0.0000000 -0.5061692 -0.0769528), wk = 0.0062500 k( 40) = ( 0.1250000 -0.0196966 0.0961910), wk = 0.0031250 k( 41) = ( 0.1250000 -0.0196966 0.2500965), wk = 0.0031250 k( 42) = ( 0.1250000 -0.0196966 0.4040021), wk = 0.0031250 k( 43) = ( 0.1250000 -0.0196966 0.5579076), wk = 0.0031250 k( 44) = ( 0.1250000 -0.0196966 0.7118132), wk = 0.0031250 k( 45) = ( 0.1250000 -0.0196966 -0.6733368), wk = 0.0031250 k( 46) = ( 0.1250000 -0.0196966 -0.5194312), wk = 0.0031250 k( 47) = ( 0.1250000 -0.0196966 -0.3655257), wk = 0.0031250 k( 48) = ( 0.1250000 -0.0196966 -0.2116201), wk = 0.0031250 k( 49) = ( 0.1250000 -0.0196966 -0.0577146), wk = 0.0031250 k( 50) = ( 0.1250000 0.1068457 0.1923819), wk = 0.0031250 k( 51) = ( 0.1250000 0.1068457 0.3462875), wk = 0.0031250 k( 52) = ( 0.1250000 0.1068457 0.5001931), wk = 0.0031250 k( 53) = ( 0.1250000 0.1068457 0.6540986), wk = 0.0031250 k( 54) = ( 0.1250000 0.1068457 0.8080042), wk = 0.0031250 k( 55) = ( 0.1250000 0.1068457 -0.5771458), wk = 0.0031250 k( 56) = ( 0.1250000 0.1068457 -0.4232403), wk = 0.0031250 k( 57) = ( 0.1250000 0.1068457 -0.2693347), wk = 0.0031250 k( 58) = ( 0.1250000 0.1068457 -0.1154292), wk = 0.0031250 k( 59) = ( 0.1250000 0.1068457 0.0384764), wk = 0.0031250 k( 60) = ( 0.1250000 0.2333880 0.2885729), wk = 0.0031250 k( 61) = ( 0.1250000 0.2333880 0.4424785), wk = 0.0031250 k( 62) = ( 0.1250000 0.2333880 0.5963840), wk = 0.0031250 k( 63) = ( 0.1250000 0.2333880 0.7502896), wk = 0.0031250 k( 64) = ( 0.1250000 0.2333880 0.9041951), wk = 0.0031250 k( 65) = ( 0.1250000 0.2333880 -0.4809549), wk = 0.0031250 k( 66) = ( 0.1250000 0.2333880 -0.3270493), wk = 0.0031250 k( 67) = ( 0.1250000 0.2333880 -0.1731437), wk = 0.0031250 k( 68) = ( 0.1250000 0.2333880 -0.0192382), wk = 0.0031250 k( 69) = ( 0.1250000 0.2333880 0.1346674), wk = 0.0031250 k( 70) = ( 0.1250000 0.3599303 0.3847639), wk = 0.0062500 k( 71) = ( 0.1250000 0.3599303 0.5386694), wk = 0.0062500 k( 72) = ( 0.1250000 0.3599303 0.6925750), wk = 0.0062500 k( 73) = ( 0.1250000 0.3599303 -0.2308583), wk = 0.0062500 k( 74) = ( 0.1250000 0.3599303 -0.0769528), wk = 0.0062500 k( 75) = ( 0.1250000 -0.5258658 -0.2885729), wk = 0.0031250 k( 76) = ( 0.1250000 -0.5258658 -0.1346674), wk = 0.0031250 k( 77) = ( 0.1250000 -0.5258658 0.0192382), wk = 0.0031250 k( 78) = ( 0.1250000 -0.5258658 0.1731437), wk = 0.0031250 k( 79) = ( 0.1250000 -0.5258658 0.3270493), wk = 0.0031250 k( 80) = ( 0.1250000 -0.5258658 -1.0581007), wk = 0.0031250 k( 81) = ( 0.1250000 -0.5258658 -0.9041951), wk = 0.0031250 k( 82) = ( 0.1250000 -0.5258658 -0.7502896), wk = 0.0031250 k( 83) = ( 0.1250000 -0.5258658 -0.5963840), wk = 0.0031250 k( 84) = ( 0.1250000 -0.5258658 -0.4424785), wk = 0.0031250 k( 85) = ( 0.1250000 -0.3993235 -0.1923819), wk = 0.0031250 k( 86) = ( 0.1250000 -0.3993235 -0.0384764), wk = 0.0031250 k( 87) = ( 0.1250000 -0.3993235 0.1154292), wk = 0.0031250 k( 88) = ( 0.1250000 -0.3993235 0.2693347), wk = 0.0031250 k( 89) = ( 0.1250000 -0.3993235 0.4232403), wk = 0.0031250 k( 90) = ( 0.1250000 -0.3993235 -0.9619097), wk = 0.0031250 k( 91) = ( 0.1250000 -0.3993235 -0.8080042), wk = 0.0031250 k( 92) = ( 0.1250000 -0.3993235 -0.6540986), wk = 0.0031250 k( 93) = ( 0.1250000 -0.3993235 -0.5001931), wk = 0.0031250 k( 94) = ( 0.1250000 -0.3993235 -0.3462875), wk = 0.0031250 k( 95) = ( 0.1250000 -0.2727812 -0.0961910), wk = 0.0031250 k( 96) = ( 0.1250000 -0.2727812 0.0577146), wk = 0.0031250 k( 97) = ( 0.1250000 -0.2727812 0.2116201), wk = 0.0031250 k( 98) = ( 0.1250000 -0.2727812 0.3655257), wk = 0.0031250 k( 99) = ( 0.1250000 -0.2727812 0.5194312), wk = 0.0031250 k( 100) = ( 0.1250000 -0.2727812 -0.8657187), wk = 0.0031250 k( 101) = ( 0.1250000 -0.2727812 -0.7118132), wk = 0.0031250 k( 102) = ( 0.1250000 -0.2727812 -0.5579076), wk = 0.0031250 k( 103) = ( 0.1250000 -0.2727812 -0.4040021), wk = 0.0031250 k( 104) = ( 0.1250000 -0.2727812 -0.2500965), wk = 0.0031250 k( 105) = ( 0.1250000 -0.1462389 0.0000000), wk = 0.0031250 k( 106) = ( 0.1250000 -0.1462389 0.1539056), wk = 0.0062500 k( 107) = ( 0.1250000 -0.1462389 0.3078111), wk = 0.0062500 k( 108) = ( 0.1250000 -0.1462389 0.4617167), wk = 0.0062500 k( 109) = ( 0.1250000 -0.1462389 0.6156222), wk = 0.0062500 k( 110) = ( 0.1250000 -0.1462389 -0.7695278), wk = 0.0031250 k( 111) = ( 0.2500000 -0.0393932 0.1923819), wk = 0.0031250 k( 112) = ( 0.2500000 -0.0393932 0.3462875), wk = 0.0031250 k( 113) = ( 0.2500000 -0.0393932 0.5001931), wk = 0.0031250 k( 114) = ( 0.2500000 -0.0393932 0.6540986), wk = 0.0031250 k( 115) = ( 0.2500000 -0.0393932 0.8080042), wk = 0.0031250 k( 116) = ( 0.2500000 -0.0393932 -0.5771458), wk = 0.0031250 k( 117) = ( 0.2500000 -0.0393932 -0.4232403), wk = 0.0031250 k( 118) = ( 0.2500000 -0.0393932 -0.2693347), wk = 0.0031250 k( 119) = ( 0.2500000 -0.0393932 -0.1154292), wk = 0.0031250 k( 120) = ( 0.2500000 -0.0393932 0.0384764), wk = 0.0031250 k( 121) = ( 0.2500000 0.0871491 0.2885729), wk = 0.0031250 k( 122) = ( 0.2500000 0.0871491 0.4424785), wk = 0.0031250 k( 123) = ( 0.2500000 0.0871491 0.5963840), wk = 0.0031250 k( 124) = ( 0.2500000 0.0871491 0.7502896), wk = 0.0031250 k( 125) = ( 0.2500000 0.0871491 0.9041951), wk = 0.0031250 k( 126) = ( 0.2500000 0.0871491 -0.4809549), wk = 0.0031250 k( 127) = ( 0.2500000 0.0871491 -0.3270493), wk = 0.0031250 k( 128) = ( 0.2500000 0.0871491 -0.1731437), wk = 0.0031250 k( 129) = ( 0.2500000 0.0871491 -0.0192382), wk = 0.0031250 k( 130) = ( 0.2500000 0.0871491 0.1346674), wk = 0.0031250 k( 131) = ( 0.2500000 0.2136915 0.3847639), wk = 0.0062500 k( 132) = ( 0.2500000 0.2136915 0.5386694), wk = 0.0062500 k( 133) = ( 0.2500000 0.2136915 0.6925750), wk = 0.0062500 k( 134) = ( 0.2500000 0.2136915 -0.2308583), wk = 0.0062500 k( 135) = ( 0.2500000 0.2136915 -0.0769528), wk = 0.0062500 k( 136) = ( 0.2500000 0.3402338 0.4809549), wk = 0.0031250 k( 137) = ( 0.2500000 0.3402338 0.6348604), wk = 0.0031250 k( 138) = ( 0.2500000 0.3402338 0.7887660), wk = 0.0031250 k( 139) = ( 0.2500000 0.3402338 0.9426715), wk = 0.0031250 k( 140) = ( 0.2500000 0.3402338 1.0965771), wk = 0.0031250 k( 141) = ( 0.2500000 0.3402338 -0.2885729), wk = 0.0031250 k( 142) = ( 0.2500000 0.3402338 -0.1346674), wk = 0.0031250 k( 143) = ( 0.2500000 0.3402338 0.0192382), wk = 0.0031250 k( 144) = ( 0.2500000 0.3402338 0.1731437), wk = 0.0031250 k( 145) = ( 0.2500000 0.3402338 0.3270493), wk = 0.0031250 k( 146) = ( 0.2500000 -0.5455624 -0.1923819), wk = 0.0031250 k( 147) = ( 0.2500000 -0.5455624 -0.0384764), wk = 0.0031250 k( 148) = ( 0.2500000 -0.5455624 0.1154292), wk = 0.0031250 k( 149) = ( 0.2500000 -0.5455624 0.2693347), wk = 0.0031250 k( 150) = ( 0.2500000 -0.5455624 0.4232403), wk = 0.0031250 k( 151) = ( 0.2500000 -0.5455624 -0.9619097), wk = 0.0031250 k( 152) = ( 0.2500000 -0.5455624 -0.8080042), wk = 0.0031250 k( 153) = ( 0.2500000 -0.5455624 -0.6540986), wk = 0.0031250 k( 154) = ( 0.2500000 -0.5455624 -0.5001931), wk = 0.0031250 k( 155) = ( 0.2500000 -0.5455624 -0.3462875), wk = 0.0031250 k( 156) = ( 0.2500000 -0.4190201 -0.0961910), wk = 0.0031250 k( 157) = ( 0.2500000 -0.4190201 0.0577146), wk = 0.0031250 k( 158) = ( 0.2500000 -0.4190201 0.2116201), wk = 0.0031250 k( 159) = ( 0.2500000 -0.4190201 0.3655257), wk = 0.0031250 k( 160) = ( 0.2500000 -0.4190201 0.5194312), wk = 0.0031250 k( 161) = ( 0.2500000 -0.4190201 -0.8657187), wk = 0.0031250 k( 162) = ( 0.2500000 -0.4190201 -0.7118132), wk = 0.0031250 k( 163) = ( 0.2500000 -0.4190201 -0.5579076), wk = 0.0031250 k( 164) = ( 0.2500000 -0.4190201 -0.4040021), wk = 0.0031250 k( 165) = ( 0.2500000 -0.4190201 -0.2500965), wk = 0.0031250 k( 166) = ( 0.2500000 -0.2924778 0.0000000), wk = 0.0031250 k( 167) = ( 0.2500000 -0.2924778 0.1539056), wk = 0.0062500 k( 168) = ( 0.2500000 -0.2924778 0.3078111), wk = 0.0062500 k( 169) = ( 0.2500000 -0.2924778 0.4617167), wk = 0.0062500 k( 170) = ( 0.2500000 -0.2924778 0.6156222), wk = 0.0062500 k( 171) = ( 0.2500000 -0.2924778 -0.7695278), wk = 0.0031250 k( 172) = ( 0.2500000 -0.1659355 0.0961910), wk = 0.0031250 k( 173) = ( 0.2500000 -0.1659355 0.2500965), wk = 0.0031250 k( 174) = ( 0.2500000 -0.1659355 0.4040021), wk = 0.0031250 k( 175) = ( 0.2500000 -0.1659355 0.5579076), wk = 0.0031250 k( 176) = ( 0.2500000 -0.1659355 0.7118132), wk = 0.0031250 k( 177) = ( 0.2500000 -0.1659355 -0.6733368), wk = 0.0031250 k( 178) = ( 0.2500000 -0.1659355 -0.5194312), wk = 0.0031250 k( 179) = ( 0.2500000 -0.1659355 -0.3655257), wk = 0.0031250 k( 180) = ( 0.2500000 -0.1659355 -0.2116201), wk = 0.0031250 k( 181) = ( 0.2500000 -0.1659355 -0.0577146), wk = 0.0031250 k( 182) = ( 0.3750000 -0.0590897 0.2885729), wk = 0.0031250 k( 183) = ( 0.3750000 -0.0590897 0.4424785), wk = 0.0031250 k( 184) = ( 0.3750000 -0.0590897 0.5963840), wk = 0.0031250 k( 185) = ( 0.3750000 -0.0590897 0.7502896), wk = 0.0031250 k( 186) = ( 0.3750000 -0.0590897 0.9041951), wk = 0.0031250 k( 187) = ( 0.3750000 -0.0590897 -0.4809549), wk = 0.0031250 k( 188) = ( 0.3750000 -0.0590897 -0.3270493), wk = 0.0031250 k( 189) = ( 0.3750000 -0.0590897 -0.1731437), wk = 0.0031250 k( 190) = ( 0.3750000 -0.0590897 -0.0192382), wk = 0.0031250 k( 191) = ( 0.3750000 -0.0590897 0.1346674), wk = 0.0031250 k( 192) = ( 0.3750000 0.0674526 0.3847639), wk = 0.0062500 k( 193) = ( 0.3750000 0.0674526 0.5386694), wk = 0.0062500 k( 194) = ( 0.3750000 0.0674526 0.6925750), wk = 0.0062500 k( 195) = ( 0.3750000 0.0674526 -0.2308583), wk = 0.0062500 k( 196) = ( 0.3750000 0.0674526 -0.0769528), wk = 0.0062500 k( 197) = ( 0.3750000 0.1939949 0.4809549), wk = 0.0031250 k( 198) = ( 0.3750000 0.1939949 0.6348604), wk = 0.0031250 k( 199) = ( 0.3750000 0.1939949 0.7887660), wk = 0.0031250 k( 200) = ( 0.3750000 0.1939949 0.9426715), wk = 0.0031250 k( 201) = ( 0.3750000 0.1939949 1.0965771), wk = 0.0031250 k( 202) = ( 0.3750000 0.1939949 -0.2885729), wk = 0.0031250 k( 203) = ( 0.3750000 0.1939949 -0.1346674), wk = 0.0031250 k( 204) = ( 0.3750000 0.1939949 0.0192382), wk = 0.0031250 k( 205) = ( 0.3750000 0.1939949 0.1731437), wk = 0.0031250 k( 206) = ( 0.3750000 0.1939949 0.3270493), wk = 0.0031250 k( 207) = ( 0.3750000 0.3205372 0.5771458), wk = 0.0031250 k( 208) = ( 0.3750000 0.3205372 0.7310514), wk = 0.0031250 k( 209) = ( 0.3750000 0.3205372 0.8849569), wk = 0.0031250 k( 210) = ( 0.3750000 0.3205372 1.0388625), wk = 0.0031250 k( 211) = ( 0.3750000 0.3205372 1.1927680), wk = 0.0031250 k( 212) = ( 0.3750000 0.3205372 -0.1923819), wk = 0.0031250 k( 213) = ( 0.3750000 0.3205372 -0.0384764), wk = 0.0031250 k( 214) = ( 0.3750000 0.3205372 0.1154292), wk = 0.0031250 k( 215) = ( 0.3750000 0.3205372 0.2693347), wk = 0.0031250 k( 216) = ( 0.3750000 0.3205372 0.4232403), wk = 0.0031250 k( 217) = ( 0.3750000 -0.5652590 -0.0961910), wk = 0.0031250 k( 218) = ( 0.3750000 -0.5652590 0.0577146), wk = 0.0031250 k( 219) = ( 0.3750000 -0.5652590 0.2116201), wk = 0.0031250 k( 220) = ( 0.3750000 -0.5652590 0.3655257), wk = 0.0031250 k( 221) = ( 0.3750000 -0.5652590 0.5194312), wk = 0.0031250 k( 222) = ( 0.3750000 -0.5652590 -0.8657187), wk = 0.0031250 k( 223) = ( 0.3750000 -0.5652590 -0.7118132), wk = 0.0031250 k( 224) = ( 0.3750000 -0.5652590 -0.5579076), wk = 0.0031250 k( 225) = ( 0.3750000 -0.5652590 -0.4040021), wk = 0.0031250 k( 226) = ( 0.3750000 -0.5652590 -0.2500965), wk = 0.0031250 k( 227) = ( 0.3750000 -0.4387167 0.0000000), wk = 0.0031250 k( 228) = ( 0.3750000 -0.4387167 0.1539056), wk = 0.0062500 k( 229) = ( 0.3750000 -0.4387167 0.3078111), wk = 0.0062500 k( 230) = ( 0.3750000 -0.4387167 0.4617167), wk = 0.0062500 k( 231) = ( 0.3750000 -0.4387167 0.6156222), wk = 0.0062500 k( 232) = ( 0.3750000 -0.4387167 -0.7695278), wk = 0.0031250 k( 233) = ( 0.3750000 -0.3121744 0.0961910), wk = 0.0031250 k( 234) = ( 0.3750000 -0.3121744 0.2500965), wk = 0.0031250 k( 235) = ( 0.3750000 -0.3121744 0.4040021), wk = 0.0031250 k( 236) = ( 0.3750000 -0.3121744 0.5579076), wk = 0.0031250 k( 237) = ( 0.3750000 -0.3121744 0.7118132), wk = 0.0031250 k( 238) = ( 0.3750000 -0.3121744 -0.6733368), wk = 0.0031250 k( 239) = ( 0.3750000 -0.3121744 -0.5194312), wk = 0.0031250 k( 240) = ( 0.3750000 -0.3121744 -0.3655257), wk = 0.0031250 k( 241) = ( 0.3750000 -0.3121744 -0.2116201), wk = 0.0031250 k( 242) = ( 0.3750000 -0.3121744 -0.0577146), wk = 0.0031250 k( 243) = ( 0.3750000 -0.1856320 0.1923819), wk = 0.0031250 k( 244) = ( 0.3750000 -0.1856320 0.3462875), wk = 0.0031250 k( 245) = ( 0.3750000 -0.1856320 0.5001931), wk = 0.0031250 k( 246) = ( 0.3750000 -0.1856320 0.6540986), wk = 0.0031250 k( 247) = ( 0.3750000 -0.1856320 0.8080042), wk = 0.0031250 k( 248) = ( 0.3750000 -0.1856320 -0.5771458), wk = 0.0031250 k( 249) = ( 0.3750000 -0.1856320 -0.4232403), wk = 0.0031250 k( 250) = ( 0.3750000 -0.1856320 -0.2693347), wk = 0.0031250 k( 251) = ( 0.3750000 -0.1856320 -0.1154292), wk = 0.0031250 k( 252) = ( 0.3750000 -0.1856320 0.0384764), wk = 0.0031250 k( 253) = ( -0.5000000 0.0787863 -0.3847639), wk = 0.0031250 k( 254) = ( -0.5000000 0.0787863 -0.2308583), wk = 0.0062500 k( 255) = ( -0.5000000 0.0787863 -0.0769528), wk = 0.0062500 k( 256) = ( -0.5000000 0.2053286 -0.2885729), wk = 0.0031250 k( 257) = ( -0.5000000 0.2053286 -0.1346674), wk = 0.0031250 k( 258) = ( -0.5000000 0.2053286 0.0192382), wk = 0.0031250 k( 259) = ( -0.5000000 0.2053286 0.1731437), wk = 0.0031250 k( 260) = ( -0.5000000 0.2053286 0.3270493), wk = 0.0031250 k( 261) = ( -0.5000000 0.2053286 -1.0581007), wk = 0.0031250 k( 262) = ( -0.5000000 0.2053286 -0.9041951), wk = 0.0031250 k( 263) = ( -0.5000000 0.2053286 -0.7502896), wk = 0.0031250 k( 264) = ( -0.5000000 0.2053286 -0.5963840), wk = 0.0031250 k( 265) = ( -0.5000000 0.2053286 -0.4424785), wk = 0.0031250 k( 266) = ( -0.5000000 0.3318709 -0.1923819), wk = 0.0031250 k( 267) = ( -0.5000000 0.3318709 -0.0384764), wk = 0.0031250 k( 268) = ( -0.5000000 0.3318709 0.1154292), wk = 0.0031250 k( 269) = ( -0.5000000 0.3318709 0.2693347), wk = 0.0031250 k( 270) = ( -0.5000000 0.3318709 0.4232403), wk = 0.0031250 k( 271) = ( -0.5000000 0.3318709 -0.9619097), wk = 0.0031250 k( 272) = ( -0.5000000 0.3318709 -0.8080042), wk = 0.0031250 k( 273) = ( -0.5000000 0.3318709 -0.6540986), wk = 0.0031250 k( 274) = ( -0.5000000 0.3318709 -0.5001931), wk = 0.0031250 k( 275) = ( -0.5000000 0.3318709 -0.3462875), wk = 0.0031250 k( 276) = ( -0.5000000 0.4584132 -0.0961910), wk = 0.0031250 k( 277) = ( -0.5000000 0.4584132 0.0577146), wk = 0.0031250 k( 278) = ( -0.5000000 0.4584132 0.2116201), wk = 0.0031250 k( 279) = ( -0.5000000 0.4584132 0.3655257), wk = 0.0031250 k( 280) = ( -0.5000000 0.4584132 0.5194312), wk = 0.0031250 k( 281) = ( -0.5000000 0.4584132 -0.8657187), wk = 0.0031250 k( 282) = ( -0.5000000 0.4584132 -0.7118132), wk = 0.0031250 k( 283) = ( -0.5000000 0.4584132 -0.5579076), wk = 0.0031250 k( 284) = ( -0.5000000 0.4584132 -0.4040021), wk = 0.0031250 k( 285) = ( -0.5000000 0.4584132 -0.2500965), wk = 0.0031250 k( 286) = ( -0.5000000 -0.4273829 -0.7695278), wk = 0.0015625 k( 287) = ( -0.5000000 -0.4273829 -0.6156222), wk = 0.0031250 k( 288) = ( -0.5000000 -0.4273829 -0.4617167), wk = 0.0031250 k( 289) = ( -0.5000000 -0.4273829 -0.3078111), wk = 0.0031250 k( 290) = ( -0.5000000 -0.4273829 -0.1539056), wk = 0.0031250 k( 291) = ( -0.5000000 -0.4273829 -1.5390555), wk = 0.0015625 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015625 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0031250 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0031250 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0031250 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0031250 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0015625 k( 7) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0031250 k( 8) = ( 0.0000000 0.1250000 0.1000000), wk = 0.0031250 k( 9) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0031250 k( 10) = ( 0.0000000 0.1250000 0.3000000), wk = 0.0031250 k( 11) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0031250 k( 12) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0031250 k( 13) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0031250 k( 14) = ( 0.0000000 0.1250000 -0.3000000), wk = 0.0031250 k( 15) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0031250 k( 16) = ( 0.0000000 0.1250000 -0.1000000), wk = 0.0031250 k( 17) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0031250 k( 18) = ( 0.0000000 0.2500000 0.1000000), wk = 0.0031250 k( 19) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0031250 k( 20) = ( 0.0000000 0.2500000 0.3000000), wk = 0.0031250 k( 21) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0031250 k( 22) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0031250 k( 23) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0031250 k( 24) = ( 0.0000000 0.2500000 -0.3000000), wk = 0.0031250 k( 25) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0031250 k( 26) = ( 0.0000000 0.2500000 -0.1000000), wk = 0.0031250 k( 27) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0031250 k( 28) = ( 0.0000000 0.3750000 0.1000000), wk = 0.0031250 k( 29) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0031250 k( 30) = ( 0.0000000 0.3750000 0.3000000), wk = 0.0031250 k( 31) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0031250 k( 32) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0031250 k( 33) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0031250 k( 34) = ( 0.0000000 0.3750000 -0.3000000), wk = 0.0031250 k( 35) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0031250 k( 36) = ( 0.0000000 0.3750000 -0.1000000), wk = 0.0031250 k( 37) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0031250 k( 38) = ( 0.0000000 -0.5000000 0.1000000), wk = 0.0062500 k( 39) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0062500 k( 40) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0031250 k( 41) = ( 0.1250000 0.0000000 0.1000000), wk = 0.0031250 k( 42) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0031250 k( 43) = ( 0.1250000 0.0000000 0.3000000), wk = 0.0031250 k( 44) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0031250 k( 45) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0031250 k( 46) = ( 0.1250000 0.0000000 -0.4000000), wk = 0.0031250 k( 47) = ( 0.1250000 0.0000000 -0.3000000), wk = 0.0031250 k( 48) = ( 0.1250000 0.0000000 -0.2000000), wk = 0.0031250 k( 49) = ( 0.1250000 0.0000000 -0.1000000), wk = 0.0031250 k( 50) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0031250 k( 51) = ( 0.1250000 0.1250000 0.1000000), wk = 0.0031250 k( 52) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0031250 k( 53) = ( 0.1250000 0.1250000 0.3000000), wk = 0.0031250 k( 54) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0031250 k( 55) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0031250 k( 56) = ( 0.1250000 0.1250000 -0.4000000), wk = 0.0031250 k( 57) = ( 0.1250000 0.1250000 -0.3000000), wk = 0.0031250 k( 58) = ( 0.1250000 0.1250000 -0.2000000), wk = 0.0031250 k( 59) = ( 0.1250000 0.1250000 -0.1000000), wk = 0.0031250 k( 60) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0031250 k( 61) = ( 0.1250000 0.2500000 0.1000000), wk = 0.0031250 k( 62) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0031250 k( 63) = ( 0.1250000 0.2500000 0.3000000), wk = 0.0031250 k( 64) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0031250 k( 65) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0031250 k( 66) = ( 0.1250000 0.2500000 -0.4000000), wk = 0.0031250 k( 67) = ( 0.1250000 0.2500000 -0.3000000), wk = 0.0031250 k( 68) = ( 0.1250000 0.2500000 -0.2000000), wk = 0.0031250 k( 69) = ( 0.1250000 0.2500000 -0.1000000), wk = 0.0031250 k( 70) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0062500 k( 71) = ( 0.1250000 0.3750000 0.1000000), wk = 0.0062500 k( 72) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0062500 k( 73) = ( 0.1250000 0.3750000 -0.4000000), wk = 0.0062500 k( 74) = ( 0.1250000 0.3750000 -0.3000000), wk = 0.0062500 k( 75) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0031250 k( 76) = ( 0.1250000 -0.5000000 0.1000000), wk = 0.0031250 k( 77) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0031250 k( 78) = ( 0.1250000 -0.5000000 0.3000000), wk = 0.0031250 k( 79) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0031250 k( 80) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0031250 k( 81) = ( 0.1250000 -0.5000000 -0.4000000), wk = 0.0031250 k( 82) = ( 0.1250000 -0.5000000 -0.3000000), wk = 0.0031250 k( 83) = ( 0.1250000 -0.5000000 -0.2000000), wk = 0.0031250 k( 84) = ( 0.1250000 -0.5000000 -0.1000000), wk = 0.0031250 k( 85) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0031250 k( 86) = ( 0.1250000 -0.3750000 0.1000000), wk = 0.0031250 k( 87) = ( 0.1250000 -0.3750000 0.2000000), wk = 0.0031250 k( 88) = ( 0.1250000 -0.3750000 0.3000000), wk = 0.0031250 k( 89) = ( 0.1250000 -0.3750000 0.4000000), wk = 0.0031250 k( 90) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0031250 k( 91) = ( 0.1250000 -0.3750000 -0.4000000), wk = 0.0031250 k( 92) = ( 0.1250000 -0.3750000 -0.3000000), wk = 0.0031250 k( 93) = ( 0.1250000 -0.3750000 -0.2000000), wk = 0.0031250 k( 94) = ( 0.1250000 -0.3750000 -0.1000000), wk = 0.0031250 k( 95) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0031250 k( 96) = ( 0.1250000 -0.2500000 0.1000000), wk = 0.0031250 k( 97) = ( 0.1250000 -0.2500000 0.2000000), wk = 0.0031250 k( 98) = ( 0.1250000 -0.2500000 0.3000000), wk = 0.0031250 k( 99) = ( 0.1250000 -0.2500000 0.4000000), wk = 0.0031250 k( 100) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0031250 k( 101) = ( 0.1250000 -0.2500000 -0.4000000), wk = 0.0031250 k( 102) = ( 0.1250000 -0.2500000 -0.3000000), wk = 0.0031250 k( 103) = ( 0.1250000 -0.2500000 -0.2000000), wk = 0.0031250 k( 104) = ( 0.1250000 -0.2500000 -0.1000000), wk = 0.0031250 k( 105) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0031250 k( 106) = ( 0.1250000 -0.1250000 0.1000000), wk = 0.0062500 k( 107) = ( 0.1250000 -0.1250000 0.2000000), wk = 0.0062500 k( 108) = ( 0.1250000 -0.1250000 0.3000000), wk = 0.0062500 k( 109) = ( 0.1250000 -0.1250000 0.4000000), wk = 0.0062500 k( 110) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0031250 k( 111) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0031250 k( 112) = ( 0.2500000 0.0000000 0.1000000), wk = 0.0031250 k( 113) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0031250 k( 114) = ( 0.2500000 0.0000000 0.3000000), wk = 0.0031250 k( 115) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0031250 k( 116) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0031250 k( 117) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0031250 k( 118) = ( 0.2500000 0.0000000 -0.3000000), wk = 0.0031250 k( 119) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0031250 k( 120) = ( 0.2500000 0.0000000 -0.1000000), wk = 0.0031250 k( 121) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0031250 k( 122) = ( 0.2500000 0.1250000 0.1000000), wk = 0.0031250 k( 123) = ( 0.2500000 0.1250000 0.2000000), wk = 0.0031250 k( 124) = ( 0.2500000 0.1250000 0.3000000), wk = 0.0031250 k( 125) = ( 0.2500000 0.1250000 0.4000000), wk = 0.0031250 k( 126) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0031250 k( 127) = ( 0.2500000 0.1250000 -0.4000000), wk = 0.0031250 k( 128) = ( 0.2500000 0.1250000 -0.3000000), wk = 0.0031250 k( 129) = ( 0.2500000 0.1250000 -0.2000000), wk = 0.0031250 k( 130) = ( 0.2500000 0.1250000 -0.1000000), wk = 0.0031250 k( 131) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0062500 k( 132) = ( 0.2500000 0.2500000 0.1000000), wk = 0.0062500 k( 133) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0062500 k( 134) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0062500 k( 135) = ( 0.2500000 0.2500000 -0.3000000), wk = 0.0062500 k( 136) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0031250 k( 137) = ( 0.2500000 0.3750000 0.1000000), wk = 0.0031250 k( 138) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0031250 k( 139) = ( 0.2500000 0.3750000 0.3000000), wk = 0.0031250 k( 140) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0031250 k( 141) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0031250 k( 142) = ( 0.2500000 0.3750000 -0.4000000), wk = 0.0031250 k( 143) = ( 0.2500000 0.3750000 -0.3000000), wk = 0.0031250 k( 144) = ( 0.2500000 0.3750000 -0.2000000), wk = 0.0031250 k( 145) = ( 0.2500000 0.3750000 -0.1000000), wk = 0.0031250 k( 146) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0031250 k( 147) = ( 0.2500000 -0.5000000 0.1000000), wk = 0.0031250 k( 148) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0031250 k( 149) = ( 0.2500000 -0.5000000 0.3000000), wk = 0.0031250 k( 150) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0031250 k( 151) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0031250 k( 152) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0031250 k( 153) = ( 0.2500000 -0.5000000 -0.3000000), wk = 0.0031250 k( 154) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0031250 k( 155) = ( 0.2500000 -0.5000000 -0.1000000), wk = 0.0031250 k( 156) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0031250 k( 157) = ( 0.2500000 -0.3750000 0.1000000), wk = 0.0031250 k( 158) = ( 0.2500000 -0.3750000 0.2000000), wk = 0.0031250 k( 159) = ( 0.2500000 -0.3750000 0.3000000), wk = 0.0031250 k( 160) = ( 0.2500000 -0.3750000 0.4000000), wk = 0.0031250 k( 161) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0031250 k( 162) = ( 0.2500000 -0.3750000 -0.4000000), wk = 0.0031250 k( 163) = ( 0.2500000 -0.3750000 -0.3000000), wk = 0.0031250 k( 164) = ( 0.2500000 -0.3750000 -0.2000000), wk = 0.0031250 k( 165) = ( 0.2500000 -0.3750000 -0.1000000), wk = 0.0031250 k( 166) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0031250 k( 167) = ( 0.2500000 -0.2500000 0.1000000), wk = 0.0062500 k( 168) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0062500 k( 169) = ( 0.2500000 -0.2500000 0.3000000), wk = 0.0062500 k( 170) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0062500 k( 171) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0031250 k( 172) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0031250 k( 173) = ( 0.2500000 -0.1250000 0.1000000), wk = 0.0031250 k( 174) = ( 0.2500000 -0.1250000 0.2000000), wk = 0.0031250 k( 175) = ( 0.2500000 -0.1250000 0.3000000), wk = 0.0031250 k( 176) = ( 0.2500000 -0.1250000 0.4000000), wk = 0.0031250 k( 177) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0031250 k( 178) = ( 0.2500000 -0.1250000 -0.4000000), wk = 0.0031250 k( 179) = ( 0.2500000 -0.1250000 -0.3000000), wk = 0.0031250 k( 180) = ( 0.2500000 -0.1250000 -0.2000000), wk = 0.0031250 k( 181) = ( 0.2500000 -0.1250000 -0.1000000), wk = 0.0031250 k( 182) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0031250 k( 183) = ( 0.3750000 -0.0000000 0.1000000), wk = 0.0031250 k( 184) = ( 0.3750000 -0.0000000 0.2000000), wk = 0.0031250 k( 185) = ( 0.3750000 -0.0000000 0.3000000), wk = 0.0031250 k( 186) = ( 0.3750000 -0.0000000 0.4000000), wk = 0.0031250 k( 187) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0031250 k( 188) = ( 0.3750000 -0.0000000 -0.4000000), wk = 0.0031250 k( 189) = ( 0.3750000 -0.0000000 -0.3000000), wk = 0.0031250 k( 190) = ( 0.3750000 -0.0000000 -0.2000000), wk = 0.0031250 k( 191) = ( 0.3750000 -0.0000000 -0.1000000), wk = 0.0031250 k( 192) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0062500 k( 193) = ( 0.3750000 0.1250000 0.1000000), wk = 0.0062500 k( 194) = ( 0.3750000 0.1250000 0.2000000), wk = 0.0062500 k( 195) = ( 0.3750000 0.1250000 -0.4000000), wk = 0.0062500 k( 196) = ( 0.3750000 0.1250000 -0.3000000), wk = 0.0062500 k( 197) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0031250 k( 198) = ( 0.3750000 0.2500000 0.1000000), wk = 0.0031250 k( 199) = ( 0.3750000 0.2500000 0.2000000), wk = 0.0031250 k( 200) = ( 0.3750000 0.2500000 0.3000000), wk = 0.0031250 k( 201) = ( 0.3750000 0.2500000 0.4000000), wk = 0.0031250 k( 202) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0031250 k( 203) = ( 0.3750000 0.2500000 -0.4000000), wk = 0.0031250 k( 204) = ( 0.3750000 0.2500000 -0.3000000), wk = 0.0031250 k( 205) = ( 0.3750000 0.2500000 -0.2000000), wk = 0.0031250 k( 206) = ( 0.3750000 0.2500000 -0.1000000), wk = 0.0031250 k( 207) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0031250 k( 208) = ( 0.3750000 0.3750000 0.1000000), wk = 0.0031250 k( 209) = ( 0.3750000 0.3750000 0.2000000), wk = 0.0031250 k( 210) = ( 0.3750000 0.3750000 0.3000000), wk = 0.0031250 k( 211) = ( 0.3750000 0.3750000 0.4000000), wk = 0.0031250 k( 212) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0031250 k( 213) = ( 0.3750000 0.3750000 -0.4000000), wk = 0.0031250 k( 214) = ( 0.3750000 0.3750000 -0.3000000), wk = 0.0031250 k( 215) = ( 0.3750000 0.3750000 -0.2000000), wk = 0.0031250 k( 216) = ( 0.3750000 0.3750000 -0.1000000), wk = 0.0031250 k( 217) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0031250 k( 218) = ( 0.3750000 -0.5000000 0.1000000), wk = 0.0031250 k( 219) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0031250 k( 220) = ( 0.3750000 -0.5000000 0.3000000), wk = 0.0031250 k( 221) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0031250 k( 222) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0031250 k( 223) = ( 0.3750000 -0.5000000 -0.4000000), wk = 0.0031250 k( 224) = ( 0.3750000 -0.5000000 -0.3000000), wk = 0.0031250 k( 225) = ( 0.3750000 -0.5000000 -0.2000000), wk = 0.0031250 k( 226) = ( 0.3750000 -0.5000000 -0.1000000), wk = 0.0031250 k( 227) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0031250 k( 228) = ( 0.3750000 -0.3750000 0.1000000), wk = 0.0062500 k( 229) = ( 0.3750000 -0.3750000 0.2000000), wk = 0.0062500 k( 230) = ( 0.3750000 -0.3750000 0.3000000), wk = 0.0062500 k( 231) = ( 0.3750000 -0.3750000 0.4000000), wk = 0.0062500 k( 232) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0031250 k( 233) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0031250 k( 234) = ( 0.3750000 -0.2500000 0.1000000), wk = 0.0031250 k( 235) = ( 0.3750000 -0.2500000 0.2000000), wk = 0.0031250 k( 236) = ( 0.3750000 -0.2500000 0.3000000), wk = 0.0031250 k( 237) = ( 0.3750000 -0.2500000 0.4000000), wk = 0.0031250 k( 238) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0031250 k( 239) = ( 0.3750000 -0.2500000 -0.4000000), wk = 0.0031250 k( 240) = ( 0.3750000 -0.2500000 -0.3000000), wk = 0.0031250 k( 241) = ( 0.3750000 -0.2500000 -0.2000000), wk = 0.0031250 k( 242) = ( 0.3750000 -0.2500000 -0.1000000), wk = 0.0031250 k( 243) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0031250 k( 244) = ( 0.3750000 -0.1250000 0.1000000), wk = 0.0031250 k( 245) = ( 0.3750000 -0.1250000 0.2000000), wk = 0.0031250 k( 246) = ( 0.3750000 -0.1250000 0.3000000), wk = 0.0031250 k( 247) = ( 0.3750000 -0.1250000 0.4000000), wk = 0.0031250 k( 248) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0031250 k( 249) = ( 0.3750000 -0.1250000 -0.4000000), wk = 0.0031250 k( 250) = ( 0.3750000 -0.1250000 -0.3000000), wk = 0.0031250 k( 251) = ( 0.3750000 -0.1250000 -0.2000000), wk = 0.0031250 k( 252) = ( 0.3750000 -0.1250000 -0.1000000), wk = 0.0031250 k( 253) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0031250 k( 254) = ( -0.5000000 0.0000000 0.1000000), wk = 0.0062500 k( 255) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0062500 k( 256) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0031250 k( 257) = ( -0.5000000 0.1250000 0.1000000), wk = 0.0031250 k( 258) = ( -0.5000000 0.1250000 0.2000000), wk = 0.0031250 k( 259) = ( -0.5000000 0.1250000 0.3000000), wk = 0.0031250 k( 260) = ( -0.5000000 0.1250000 0.4000000), wk = 0.0031250 k( 261) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0031250 k( 262) = ( -0.5000000 0.1250000 -0.4000000), wk = 0.0031250 k( 263) = ( -0.5000000 0.1250000 -0.3000000), wk = 0.0031250 k( 264) = ( -0.5000000 0.1250000 -0.2000000), wk = 0.0031250 k( 265) = ( -0.5000000 0.1250000 -0.1000000), wk = 0.0031250 k( 266) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0031250 k( 267) = ( -0.5000000 0.2500000 0.1000000), wk = 0.0031250 k( 268) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0031250 k( 269) = ( -0.5000000 0.2500000 0.3000000), wk = 0.0031250 k( 270) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0031250 k( 271) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0031250 k( 272) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0031250 k( 273) = ( -0.5000000 0.2500000 -0.3000000), wk = 0.0031250 k( 274) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0031250 k( 275) = ( -0.5000000 0.2500000 -0.1000000), wk = 0.0031250 k( 276) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0031250 k( 277) = ( -0.5000000 0.3750000 0.1000000), wk = 0.0031250 k( 278) = ( -0.5000000 0.3750000 0.2000000), wk = 0.0031250 k( 279) = ( -0.5000000 0.3750000 0.3000000), wk = 0.0031250 k( 280) = ( -0.5000000 0.3750000 0.4000000), wk = 0.0031250 k( 281) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0031250 k( 282) = ( -0.5000000 0.3750000 -0.4000000), wk = 0.0031250 k( 283) = ( -0.5000000 0.3750000 -0.3000000), wk = 0.0031250 k( 284) = ( -0.5000000 0.3750000 -0.2000000), wk = 0.0031250 k( 285) = ( -0.5000000 0.3750000 -0.1000000), wk = 0.0031250 k( 286) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0015625 k( 287) = ( -0.5000000 -0.5000000 0.1000000), wk = 0.0031250 k( 288) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0031250 k( 289) = ( -0.5000000 -0.5000000 0.3000000), wk = 0.0031250 k( 290) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0031250 k( 291) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0015625 Dense grid: 29865 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 12133 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 96, 28) NL pseudopotentials 0.05 Mb ( 48, 62) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 831) G-vector shells 0.00 Mb ( 399) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 96, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 62, 2, 28) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 19.99239, renormalised to 20.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 30.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 17.6 secs total energy = -111.11291462 Ry Harris-Foulkes estimate = -111.31694913 Ry estimated scf accuracy < 0.29034723 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 3.8 total cpu time spent up to now is 28.6 secs total energy = -111.17069998 Ry Harris-Foulkes estimate = -111.30044461 Ry estimated scf accuracy < 0.25827329 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 2.5 total cpu time spent up to now is 37.1 secs total energy = -111.23057968 Ry Harris-Foulkes estimate = -111.23139812 Ry estimated scf accuracy < 0.00320548 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 5.3 total cpu time spent up to now is 50.1 secs total energy = -111.23135139 Ry Harris-Foulkes estimate = -111.23131220 Ry estimated scf accuracy < 0.00007048 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-07, avg # of iterations = 3.9 total cpu time spent up to now is 60.8 secs total energy = -111.23136329 Ry Harris-Foulkes estimate = -111.23136422 Ry estimated scf accuracy < 0.00000203 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.2 total cpu time spent up to now is 69.2 secs total energy = -111.23136383 Ry Harris-Foulkes estimate = -111.23136373 Ry estimated scf accuracy < 0.00000007 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-10, avg # of iterations = 2.6 total cpu time spent up to now is 78.0 secs total energy = -111.23136385 Ry Harris-Foulkes estimate = -111.23136385 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-11, avg # of iterations = 2.5 total cpu time spent up to now is 86.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1533 PWs) bands (ev): -25.5807 -25.5807 -12.3385 -12.3385 -8.3053 -8.3053 -7.2137 -7.2137 -7.0969 -7.0969 -0.2684 -0.2684 2.1912 2.1912 3.4349 3.4349 3.4704 3.4704 8.8015 8.8015 8.8144 8.8144 11.8945 11.8945 12.2141 12.2141 14.5406 14.5406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1539 ( 1539 PWs) bands (ev): -25.5727 -25.5727 -12.3734 -12.3734 -8.3007 -8.3007 -7.2084 -7.2084 -7.1043 -7.1043 -0.2962 -0.2962 2.1935 2.1935 3.2387 3.2387 3.4301 3.4301 8.6060 8.6060 9.1010 9.1010 12.2788 12.2788 12.6242 12.6242 14.9350 14.9350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3078 ( 1525 PWs) bands (ev): -25.5522 -25.5522 -12.4272 -12.4272 -8.3273 -8.3273 -7.2554 -7.2554 -7.1287 -7.1287 -0.3459 -0.3459 2.1795 2.1795 3.0128 3.0128 3.3878 3.3878 8.1348 8.1348 9.8279 9.8279 13.3389 13.3389 13.3939 13.3939 15.7279 15.7280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0117 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4617 ( 1497 PWs) bands (ev): -25.5276 -25.5276 -12.4211 -12.4211 -8.4223 -8.4223 -7.3783 -7.3783 -7.2410 -7.2410 -0.3664 -0.3664 2.3286 2.3286 3.0584 3.0584 3.3730 3.3730 7.6371 7.6371 10.5289 10.5289 14.1374 14.1374 14.8290 14.8290 15.3867 15.3867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6156 ( 1512 PWs) bands (ev): -25.5085 -25.5085 -12.3525 -12.3525 -8.5616 -8.5616 -7.5693 -7.5693 -7.3406 -7.3406 -0.3535 -0.3535 2.7213 2.7213 3.1730 3.1730 3.3867 3.3867 7.2836 7.2836 10.7618 10.7618 14.6979 14.6979 15.8805 15.8805 16.2835 16.2836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7695 ( 1514 PWs) bands (ev): -25.5014 -25.5014 -12.3084 -12.3084 -8.6385 -8.6385 -7.6617 -7.6617 -7.3727 -7.3727 -0.3420 -0.3420 2.9612 2.9612 3.2093 3.2093 3.3980 3.3980 7.1578 7.1578 10.7541 10.7541 14.8237 14.8237 16.3175 16.3175 16.3567 16.3568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1265 0.0962 ( 1533 PWs) bands (ev): -25.5729 -25.5729 -12.3703 -12.3703 -8.3021 -8.3021 -7.2074 -7.2074 -7.1115 -7.1115 -0.4301 -0.4301 2.3887 2.3887 3.3214 3.3214 3.3596 3.3596 8.8747 8.8747 8.9913 8.9913 12.1123 12.1123 12.6140 12.6140 14.8626 14.8626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1265 0.2501 ( 1528 PWs) bands (ev): -25.5574 -25.5574 -12.4279 -12.4279 -8.3038 -8.3038 -7.2176 -7.2176 -7.1217 -7.1217 -0.4710 -0.4710 2.3129 2.3129 3.0893 3.0893 3.3132 3.3132 8.5388 8.5388 9.5415 9.5415 12.9091 12.9091 13.3629 13.3629 15.5557 15.5557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1265 0.4040 ( 1513 PWs) bands (ev): -25.5350 -25.5350 -12.4506 -12.4506 -8.3655 -8.3655 -7.3031 -7.3031 -7.1917 -7.1917 -0.4937 -0.4937 2.2929 2.2929 3.0727 3.0727 3.3110 3.3110 8.0555 8.0555 10.2819 10.2819 13.9453 13.9453 14.3870 14.3870 15.1792 15.1792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1265 0.5579 ( 1514 PWs) bands (ev): -25.5146 -25.5146 -12.3998 -12.3998 -8.4896 -8.4896 -7.4712 -7.4712 -7.3052 -7.3052 -0.4773 -0.4773 2.5879 2.5879 3.1477 3.1477 3.3673 3.3673 7.6555 7.6555 10.6276 10.6276 14.6482 14.6482 15.3422 15.3422 15.6644 15.6644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1265 0.7118 ( 1511 PWs) bands (ev): -25.5035 -25.5035 -12.3350 -12.3350 -8.6036 -8.6036 -7.6170 -7.6170 -7.3575 -7.3575 -0.4534 -0.4534 2.9307 2.9307 3.1796 3.1796 3.4269 3.4269 7.4492 7.4492 10.6092 10.6092 14.9901 14.9901 15.6003 15.6003 16.2689 16.2697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1265-0.6733 ( 1510 PWs) bands (ev): -25.5051 -25.5051 -12.3466 -12.3466 -8.5837 -8.5837 -7.5938 -7.5938 -7.3501 -7.3501 -0.4576 -0.4576 2.8684 2.8684 3.1775 3.1775 3.4169 3.4169 7.4794 7.4794 10.6211 10.6211 14.9655 14.9655 15.5506 15.5506 16.2202 16.2202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1265-0.5194 ( 1507 PWs) bands (ev): -25.5191 -25.5191 -12.4177 -12.4177 -8.4550 -8.4550 -7.4224 -7.4224 -7.2821 -7.2821 -0.4839 -0.4839 2.4911 2.4911 3.1306 3.1306 3.3492 3.3492 7.7403 7.7403 10.5923 10.5923 14.4883 14.4883 15.2456 15.2456 15.3969 15.3969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1265-0.3655 ( 1514 PWs) bands (ev): -25.5408 -25.5408 -12.4519 -12.4519 -8.3432 -8.3432 -7.2754 -7.2754 -7.1638 -7.1638 -0.4919 -0.4919 2.2709 2.2709 3.0592 3.0592 3.3061 3.3061 8.1747 8.1747 10.1146 10.1146 13.7230 13.7230 14.0758 14.0758 15.2514 15.2514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1265-0.2116 ( 1529 PWs) bands (ev): -25.5623 -25.5623 -12.4135 -12.4135 -8.2993 -8.2993 -7.2074 -7.2074 -7.1187 -7.1187 -0.4604 -0.4604 2.3401 2.3401 3.1344 3.1344 3.3208 3.3208 8.6508 8.6508 9.3612 9.3612 12.6565 12.6565 13.1550 13.1550 15.3866 15.3866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1265-0.0577 ( 1532 PWs) bands (ev): -25.5748 -25.5748 -12.3609 -12.3609 -8.3047 -8.3047 -7.2115 -7.2115 -7.1088 -7.1088 -0.4236 -0.4236 2.3939 2.3939 3.3411 3.3411 3.3994 3.3994 8.8488 8.8488 8.9925 8.9925 12.0169 12.0169 12.4998 12.4998 14.7715 14.7715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2531 0.1924 ( 1517 PWs) bands (ev): -25.5540 -25.5540 -12.4463 -12.4463 -8.2955 -8.2955 -7.1926 -7.1926 -7.1445 -7.1445 -0.7440 -0.7440 2.5555 2.5555 3.0508 3.0508 3.3772 3.3772 9.1071 9.1071 9.4789 9.4789 12.7320 12.7320 13.6320 13.6320 15.4035 15.4039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2531 0.3463 ( 1518 PWs) bands (ev): -25.5378 -25.5378 -12.4923 -12.4923 -8.3105 -8.3105 -7.2253 -7.2253 -7.1610 -7.1610 -0.7685 -0.7685 2.3504 2.3504 2.9354 2.9354 3.4528 3.4528 8.8370 8.8370 10.0330 10.0330 13.5854 13.5854 14.4344 14.4344 15.0767 15.0767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2531 0.5002 ( 1505 PWs) bands (ev): -25.5209 -25.5209 -12.4691 -12.4691 -8.3956 -8.3956 -7.3354 -7.3354 -7.2547 -7.2547 -0.7480 -0.7480 2.4716 2.4716 2.9341 2.9341 3.5657 3.5657 8.4722 8.4722 10.3772 10.3772 14.1755 14.1755 15.0556 15.0556 15.5935 15.5935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2531 0.6541 ( 1513 PWs) bands (ev): -25.5094 -25.5094 -12.4002 -12.4002 -8.5143 -8.5143 -7.5020 -7.5020 -7.3116 -7.3116 -0.7059 -0.7059 2.8127 2.8127 2.9727 2.9727 3.6605 3.6605 8.2310 8.2310 10.2764 10.2764 14.7345 14.7345 15.4158 15.4158 15.7124 15.7124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2531 0.8080 ( 1510 PWs) bands (ev): -25.5070 -25.5070 -12.3781 -12.3781 -8.5503 -8.5503 -7.5451 -7.5451 -7.3230 -7.3230 -0.6938 -0.6938 2.9018 2.9018 3.0024 3.0024 3.6829 3.6829 8.1800 8.1800 10.2216 10.2216 14.8956 14.8956 15.2655 15.2655 15.7249 15.7249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2531-0.5771 ( 1511 PWs) bands (ev): -25.5142 -25.5142 -12.4351 -12.4351 -8.4566 -8.4566 -7.4247 -7.4247 -7.2892 -7.2892 -0.7262 -0.7262 2.6447 2.6447 2.9504 2.9504 3.6193 3.6193 8.3304 8.3304 10.3513 10.3513 14.4687 14.4687 15.3743 15.3743 15.6655 15.6655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2531-0.4232 ( 1513 PWs) bands (ev): -25.5290 -25.5290 -12.4904 -12.4904 -8.3448 -8.3448 -7.2672 -7.2672 -7.2048 -7.2048 -0.7639 -0.7639 2.3609 2.3609 2.9268 2.9268 3.5076 3.5076 8.6464 8.6464 10.2767 10.2767 13.9067 13.9067 14.7479 14.7479 15.2841 15.2841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2531-0.2693 ( 1519 PWs) bands (ev): -25.5464 -25.5464 -12.4754 -12.4754 -8.2948 -8.2948 -7.1974 -7.1974 -7.1466 -7.1466 -0.7606 -0.7606 2.4341 2.4341 2.9709 2.9709 3.4080 3.4080 9.0165 9.0165 9.7185 9.7185 13.1586 13.1586 14.0538 14.0538 15.1749 15.1749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9735 0.9735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2531-0.1154 ( 1518 PWs) bands (ev): -25.5595 -25.5595 -12.4164 -12.4164 -8.3058 -8.3058 -7.2125 -7.2125 -7.1344 -7.1344 -0.7260 -0.7260 2.6441 2.6441 3.1713 3.1713 3.3612 3.3612 8.9962 8.9962 9.4738 9.4738 12.4044 12.4044 13.2392 13.2392 15.3611 15.3611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2531 0.0385 ( 1519 PWs) bands (ev): -25.5625 -25.5625 -12.3975 -12.3975 -8.3152 -8.3152 -7.2294 -7.2294 -7.1270 -7.1270 -0.7146 -0.7146 2.6822 2.6822 3.2631 3.2631 3.3591 3.3591 8.8847 8.8847 9.5244 9.5244 12.2288 12.2288 12.9953 12.9953 15.2238 15.2238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3796 0.2886 ( 1523 PWs) bands (ev): -25.5349 -25.5349 -12.5214 -12.5214 -8.2906 -8.2906 -7.1873 -7.1873 -7.1653 -7.1653 -0.9970 -0.9970 2.3731 2.3731 2.7937 2.7937 3.7340 3.7340 9.4866 9.4866 10.0705 10.0705 13.3223 13.3223 14.2933 14.2933 15.3840 15.3843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3796 0.4425 ( 1515 PWs) bands (ev): -25.5254 -25.5254 -12.5289 -12.5289 -8.3185 -8.3185 -7.2245 -7.2245 -7.2004 -7.2004 -0.9942 -0.9942 2.3406 2.3406 2.7478 2.7478 3.8074 3.8074 9.3921 9.3921 10.2341 10.2341 13.5613 13.5613 14.6505 14.6505 15.3527 15.3527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3796 0.5964 ( 1516 PWs) bands (ev): -25.5181 -25.5181 -12.4710 -12.4710 -8.4080 -8.4080 -7.3634 -7.3634 -7.2429 -7.2429 -0.9482 -0.9482 2.5588 2.5588 2.8685 2.8685 3.8722 3.8722 9.2324 9.2324 9.9716 9.9716 13.9556 13.9556 14.8949 14.8949 15.5368 15.5368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3796 0.7503 ( 1510 PWs) bands (ev): -25.5152 -25.5152 -12.4233 -12.4233 -8.4768 -8.4768 -7.4535 -7.4535 -7.2593 -7.2593 -0.9155 -0.9155 2.6486 2.6486 3.0594 3.0594 3.9012 3.9012 9.1674 9.1674 9.7468 9.7468 14.1252 14.1252 14.7776 14.7776 15.2341 15.2341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8214 0.8214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3796 0.9042 ( 1515 PWs) bands (ev): -25.5169 -25.5169 -12.4541 -12.4541 -8.4322 -8.4322 -7.3973 -7.3973 -7.2493 -7.2493 -0.9363 -0.9363 2.5986 2.5986 2.9279 2.9279 3.8837 3.8837 9.2058 9.2058 9.8901 9.8901 14.0260 14.0260 14.8916 14.8916 15.5142 15.5143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3796-0.4810 ( 1515 PWs) bands (ev): -25.5232 -25.5232 -12.5188 -12.5188 -8.3368 -8.3368 -7.2510 -7.2510 -7.2153 -7.2153 -0.9851 -0.9851 2.3860 2.3860 2.7601 2.7601 3.8255 3.8255 9.3475 9.3475 10.2006 10.2006 13.6542 13.6542 14.7390 14.7390 15.3619 15.3619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3796-0.3270 ( 1522 PWs) bands (ev): -25.5325 -25.5325 -12.5304 -12.5304 -8.2906 -8.2906 -7.1908 -7.1908 -7.1643 -7.1643 -1.0016 -1.0016 2.3340 2.3340 2.7658 2.7658 3.7519 3.7519 9.4919 9.4919 10.1335 10.1335 13.3894 13.3894 14.3671 14.3671 15.4101 15.4101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3796-0.1731 ( 1518 PWs) bands (ev): -25.5413 -25.5413 -12.4775 -12.4775 -8.3129 -8.3129 -7.2296 -7.2296 -7.1563 -7.1563 -0.9701 -0.9701 2.5152 2.5152 2.9752 2.9752 3.6816 3.6816 9.2788 9.2788 10.0141 10.0141 12.9857 12.9857 14.0356 14.0356 14.9480 14.9480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3796-0.0192 ( 1519 PWs) bands (ev): -25.5455 -25.5455 -12.4335 -12.4335 -8.3471 -8.3471 -7.2850 -7.2850 -7.1461 -7.1461 -0.9419 -0.9419 2.5928 2.5928 3.2493 3.2493 3.6184 3.6184 9.0288 9.0288 10.0606 10.0606 12.6749 12.6749 13.5713 13.5713 14.8667 14.8667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3796 0.1347 ( 1517 PWs) bands (ev): -25.5429 -25.5429 -12.4619 -12.4619 -8.3241 -8.3241 -7.2493 -7.2493 -7.1523 -7.1523 -0.9601 -0.9601 2.5480 2.5480 3.0610 3.0610 3.6637 3.6637 9.1883 9.1883 10.0273 10.0273 12.8708 12.8708 13.8912 13.8912 14.8947 14.8947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5062-0.3848 ( 1518 PWs) bands (ev): -25.5270 -25.5270 -12.5523 -12.5523 -8.2892 -8.2892 -7.1956 -7.1956 -7.1625 -7.1625 -1.0907 -1.0907 2.2705 2.2705 2.6923 2.6923 3.9093 3.9093 9.7182 9.7182 10.3679 10.3679 13.2244 13.2244 14.4599 14.4599 15.1287 15.1287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9741 0.9741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5062-0.2309 ( 1515 PWs) bands (ev): -25.5275 -25.5275 -12.5163 -12.5163 -8.3247 -8.3247 -7.2481 -7.2481 -7.1826 -7.1826 -1.0637 -1.0637 2.3964 2.3964 2.8031 2.8031 3.9074 3.9074 9.6096 9.6096 10.1667 10.1667 13.3767 13.3767 14.3342 14.3342 15.3516 15.3517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5062-0.0770 ( 1516 PWs) bands (ev): -25.5284 -25.5284 -12.4558 -12.4558 -8.3912 -8.3912 -7.3483 -7.3483 -7.1889 -7.1889 -1.0207 -1.0207 2.5144 2.5144 3.0898 3.0898 3.8964 3.8964 9.3664 9.3664 10.0085 10.0085 13.3581 13.3581 14.1373 14.1373 14.8695 14.8695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0197 0.0962 ( 1533 PWs) bands (ev): -25.5729 -25.5729 -12.3703 -12.3703 -8.3021 -8.3021 -7.2074 -7.2074 -7.1115 -7.1115 -0.4301 -0.4301 2.3887 2.3887 3.3214 3.3214 3.3596 3.3596 8.8747 8.8747 8.9913 8.9913 12.1123 12.1123 12.6140 12.6140 14.8626 14.8626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0197 0.2501 ( 1528 PWs) bands (ev): -25.5574 -25.5574 -12.4279 -12.4279 -8.3038 -8.3038 -7.2176 -7.2176 -7.1217 -7.1217 -0.4710 -0.4710 2.3129 2.3129 3.0893 3.0893 3.3132 3.3132 8.5388 8.5388 9.5415 9.5415 12.9091 12.9091 13.3629 13.3629 15.5557 15.5557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0197 0.4040 ( 1513 PWs) bands (ev): -25.5350 -25.5350 -12.4506 -12.4506 -8.3655 -8.3655 -7.3031 -7.3031 -7.1917 -7.1917 -0.4937 -0.4937 2.2929 2.2929 3.0727 3.0727 3.3110 3.3110 8.0555 8.0555 10.2819 10.2819 13.9453 13.9453 14.3870 14.3870 15.1792 15.1792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0197 0.5579 ( 1514 PWs) bands (ev): -25.5146 -25.5146 -12.3998 -12.3998 -8.4896 -8.4896 -7.4712 -7.4712 -7.3052 -7.3052 -0.4773 -0.4773 2.5879 2.5879 3.1477 3.1477 3.3673 3.3673 7.6555 7.6555 10.6276 10.6276 14.6482 14.6482 15.3422 15.3422 15.6644 15.6644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0197 0.7118 ( 1511 PWs) bands (ev): -25.5035 -25.5035 -12.3350 -12.3350 -8.6036 -8.6036 -7.6170 -7.6170 -7.3575 -7.3575 -0.4534 -0.4534 2.9307 2.9307 3.1796 3.1796 3.4269 3.4269 7.4492 7.4492 10.6092 10.6092 14.9901 14.9901 15.6003 15.6003 16.2690 16.2694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0197-0.6733 ( 1510 PWs) bands (ev): -25.5051 -25.5051 -12.3466 -12.3466 -8.5837 -8.5837 -7.5938 -7.5938 -7.3501 -7.3501 -0.4576 -0.4576 2.8684 2.8684 3.1775 3.1775 3.4169 3.4169 7.4794 7.4794 10.6211 10.6211 14.9655 14.9655 15.5506 15.5506 16.2202 16.2202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0197-0.5194 ( 1507 PWs) bands (ev): -25.5191 -25.5191 -12.4177 -12.4177 -8.4550 -8.4550 -7.4224 -7.4224 -7.2821 -7.2821 -0.4839 -0.4839 2.4911 2.4911 3.1306 3.1306 3.3492 3.3492 7.7403 7.7403 10.5923 10.5923 14.4883 14.4883 15.2456 15.2456 15.3969 15.3969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0197-0.3655 ( 1514 PWs) bands (ev): -25.5408 -25.5408 -12.4519 -12.4519 -8.3432 -8.3432 -7.2754 -7.2754 -7.1638 -7.1638 -0.4919 -0.4919 2.2709 2.2709 3.0592 3.0592 3.3061 3.3061 8.1747 8.1747 10.1146 10.1146 13.7230 13.7230 14.0758 14.0758 15.2514 15.2514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0197-0.2116 ( 1529 PWs) bands (ev): -25.5623 -25.5623 -12.4135 -12.4135 -8.2993 -8.2993 -7.2074 -7.2074 -7.1187 -7.1187 -0.4604 -0.4604 2.3401 2.3401 3.1344 3.1344 3.3208 3.3208 8.6508 8.6508 9.3612 9.3612 12.6565 12.6565 13.1550 13.1550 15.3866 15.3866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0197-0.0577 ( 1532 PWs) bands (ev): -25.5748 -25.5748 -12.3609 -12.3609 -8.3047 -8.3047 -7.2115 -7.2115 -7.1088 -7.1088 -0.4236 -0.4236 2.3939 2.3939 3.3411 3.3411 3.3994 3.3994 8.8488 8.8488 8.9925 8.9925 12.0169 12.0169 12.4998 12.4998 14.7715 14.7715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1068 0.1924 ( 1518 PWs) bands (ev): -25.5629 -25.5629 -12.3950 -12.3950 -8.3165 -8.3165 -7.2315 -7.2315 -7.1263 -7.1263 -0.7130 -0.7130 2.6860 2.6860 3.2751 3.2751 3.3610 3.3610 8.8700 8.8700 9.5312 9.5312 12.2063 12.2063 12.9624 12.9624 15.2066 15.2066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1068 0.3463 ( 1514 PWs) bands (ev): -25.5422 -25.5422 -12.4408 -12.4408 -8.3511 -8.3511 -7.2920 -7.2920 -7.1438 -7.1438 -0.7286 -0.7286 2.4248 2.4248 3.2939 3.2939 3.3389 3.3389 8.4124 8.4124 10.1166 10.1166 13.4435 13.4435 13.6887 13.6887 14.9912 14.9912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1068 0.5002 ( 1521 PWs) bands (ev): -25.5202 -25.5202 -12.4169 -12.4169 -8.4531 -8.4531 -7.4305 -7.4305 -7.2430 -7.2430 -0.7000 -0.7000 2.5309 2.5309 3.2790 3.2790 3.4605 3.4605 7.9779 7.9779 10.3582 10.3582 14.3575 14.3575 14.9955 14.9955 15.0346 15.0346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1068 0.6541 ( 1516 PWs) bands (ev): -25.5050 -25.5050 -12.3461 -12.3461 -8.5818 -8.5818 -7.6083 -7.6083 -7.3127 -7.3127 -0.6526 -0.6526 2.8704 2.8704 3.2850 3.2850 3.5677 3.5677 7.7011 7.7011 10.1999 10.1999 14.8649 14.8649 15.4317 15.4317 16.1836 16.1837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1068 0.8080 ( 1514 PWs) bands (ev): -25.5017 -25.5017 -12.3234 -12.3234 -8.6200 -8.6200 -7.6546 -7.6546 -7.3261 -7.3261 -0.6393 -0.6393 2.9759 2.9759 3.2893 3.2893 3.5927 3.5927 7.6431 7.6431 10.1360 10.1360 14.8829 14.8829 15.6367 15.6367 16.2397 16.2397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1068-0.5771 ( 1517 PWs) bands (ev): -25.5113 -25.5113 -12.3820 -12.3820 -8.5200 -8.5200 -7.5260 -7.5260 -7.2853 -7.2853 -0.6751 -0.6751 2.7003 2.7003 3.2803 3.2803 3.5213 3.5213 7.8146 7.8146 10.2957 10.2957 14.6833 14.6833 15.1957 15.1957 15.7857 15.7857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1068-0.4232 ( 1507 PWs) bands (ev): -25.5308 -25.5308 -12.4387 -12.4387 -8.3946 -8.3946 -7.3492 -7.3492 -7.1896 -7.1896 -0.7197 -0.7197 2.4259 2.4259 3.2843 3.2843 3.3948 3.3948 8.1819 8.1819 10.3093 10.3093 14.0219 14.0219 14.2159 14.2159 14.9015 14.9015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1068-0.2693 ( 1518 PWs) bands (ev): -25.5533 -25.5533 -12.4240 -12.4240 -8.3255 -8.3255 -7.2534 -7.2534 -7.1241 -7.1241 -0.7253 -0.7253 2.5279 2.5279 3.2789 3.2789 3.3346 3.3346 8.6501 8.6501 9.8287 9.8287 12.7607 12.7607 13.3334 13.3334 15.2447 15.2447 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 1.0000 1.0000 0.0110 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1068-0.1154 ( 1529 PWs) bands (ev): -25.5700 -25.5700 -12.3652 -12.3652 -8.3189 -8.3189 -7.2275 -7.2275 -7.1317 -7.1317 -0.6986 -0.6986 2.8149 2.8149 3.3216 3.3216 3.3890 3.3890 9.0428 9.0428 9.2960 9.2960 11.8131 11.8131 12.6236 12.6236 14.8598 14.8598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1068 0.0385 ( 1529 PWs) bands (ev): -25.5737 -25.5737 -12.3465 -12.3465 -8.3238 -8.3238 -7.2323 -7.2323 -7.1323 -7.1323 -0.6890 -0.6890 2.8702 2.8702 3.3755 3.3755 3.4145 3.4145 9.1379 9.1379 9.1695 9.1695 11.6079 11.6079 12.4119 12.4119 14.6675 14.6675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2334 0.2886 ( 1509 PWs) bands (ev): -25.5442 -25.5442 -12.4485 -12.4485 -8.3344 -8.3344 -7.2659 -7.2659 -7.1496 -7.1496 -0.9515 -0.9515 2.5703 2.5703 3.1448 3.1448 3.6457 3.6457 9.1125 9.1125 10.0413 10.0413 12.7762 12.7762 13.7472 13.7472 14.8737 14.8737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2334 0.4425 ( 1515 PWs) bands (ev): -25.5251 -25.5251 -12.4557 -12.4557 -8.3966 -8.3966 -7.3541 -7.3541 -7.1987 -7.1987 -0.9340 -0.9340 2.4903 2.4903 3.1047 3.1047 3.7357 3.7357 8.7176 8.7176 10.1273 10.1273 13.9954 13.9954 14.4735 14.4735 14.9503 14.9503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2334 0.5964 ( 1511 PWs) bands (ev): -25.5097 -25.5097 -12.3959 -12.3959 -8.5115 -8.5115 -7.5204 -7.5204 -7.2680 -7.2680 -0.8766 -0.8766 2.7836 2.7836 3.1002 3.1002 3.8183 3.8183 8.4175 8.4175 9.7688 9.7688 14.8726 14.8726 15.2380 15.2380 15.6700 15.6701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4770 0.4770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2334 0.7503 ( 1506 PWs) bands (ev): -25.5030 -25.5030 -12.3462 -12.3462 -8.5915 -8.5915 -7.6251 -7.6251 -7.2927 -7.2927 -0.8387 -0.8387 3.0206 3.0206 3.1099 3.1099 3.8579 3.8579 8.2922 8.2922 9.5285 9.5285 15.0523 15.0523 15.5728 15.5728 15.8514 15.8514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2334 0.9042 ( 1512 PWs) bands (ev): -25.5071 -25.5071 -12.3784 -12.3784 -8.5400 -8.5400 -7.5596 -7.5596 -7.2781 -7.2781 -0.8627 -0.8627 2.8688 2.8688 3.1022 3.1022 3.8336 3.8336 8.3680 8.3680 9.6789 9.6789 15.0544 15.0544 15.2477 15.2477 15.8219 15.8219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2334-0.4810 ( 1516 PWs) bands (ev): -25.5207 -25.5207 -12.4454 -12.4454 -8.4222 -8.4222 -7.3902 -7.3902 -7.2197 -7.2197 -0.9216 -0.9216 2.5402 2.5402 3.1008 3.1008 3.7584 3.7584 8.6295 8.6295 10.0594 10.0594 14.2215 14.2215 14.7812 14.7812 15.0562 15.0562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2334-0.3270 ( 1514 PWs) bands (ev): -25.5395 -25.5395 -12.4575 -12.4575 -8.3433 -8.3433 -7.2817 -7.2817 -7.1519 -7.1519 -0.9523 -0.9523 2.5068 2.5068 3.1311 3.1311 3.6674 3.6674 9.0118 9.0118 10.1158 10.1158 13.0966 13.0966 13.8962 13.8962 14.8067 14.8067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2334-0.1731 ( 1515 PWs) bands (ev): -25.5564 -25.5564 -12.4048 -12.4048 -8.3312 -8.3312 -7.2380 -7.2380 -7.1739 -7.1739 -0.9351 -0.9351 2.8722 2.8722 3.1979 3.1979 3.5837 3.5837 9.3839 9.3839 9.7405 9.7405 11.9684 11.9684 13.2341 13.2341 15.2513 15.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8795 0.8795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2334-0.0192 ( 1519 PWs) bands (ev): -25.5642 -25.5642 -12.3614 -12.3614 -8.3464 -8.3464 -7.2501 -7.2501 -7.1868 -7.1868 -0.9144 -0.9144 3.1418 3.1418 3.3314 3.3314 3.4922 3.4922 9.4617 9.4617 9.6100 9.6100 11.4637 11.4637 12.7495 12.7495 14.9139 14.9139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2334 0.1347 ( 1517 PWs) bands (ev): -25.5594 -25.5594 -12.3894 -12.3894 -8.3353 -8.3353 -7.2374 -7.2374 -7.1821 -7.1821 -0.9280 -0.9280 2.9786 2.9786 3.2215 3.2215 3.5622 3.5622 9.4503 9.4503 9.6545 9.6545 11.7721 11.7721 13.0640 13.0640 15.1699 15.1699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3599 0.3848 ( 1513 PWs) bands (ev): -25.5277 -25.5277 -12.4999 -12.4999 -8.3418 -8.3418 -7.2762 -7.2762 -7.1853 -7.1853 -1.0517 -1.0517 2.4375 2.4375 2.8708 2.8708 3.9056 3.9056 9.5487 9.5487 10.1066 10.1066 13.3978 13.3978 14.2903 14.2903 15.3813 15.3815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3599 0.5387 ( 1511 PWs) bands (ev): -25.5163 -25.5163 -12.4636 -12.4636 -8.4161 -8.4161 -7.3815 -7.3815 -7.2369 -7.2369 -1.0086 -1.0086 2.6229 2.6229 2.8779 2.8779 3.9251 3.9251 9.2888 9.2888 9.5697 9.5697 14.2453 14.2453 15.1984 15.1984 15.5025 15.5026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3599 0.6926 ( 1512 PWs) bands (ev): -25.5098 -25.5098 -12.4013 -12.4013 -8.5077 -8.5077 -7.5135 -7.5135 -7.2583 -7.2583 -0.9553 -0.9553 2.7964 2.7964 3.0583 3.0583 3.9337 3.9337 9.0076 9.0076 9.2405 9.2405 14.9073 14.9073 15.2606 15.2606 15.4202 15.4202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3599-0.2309 ( 1520 PWs) bands (ev): -25.5401 -25.5401 -12.4637 -12.4637 -8.3349 -8.3349 -7.2417 -7.2417 -7.2078 -7.2078 -1.0419 -1.0419 2.6382 2.6382 2.9495 2.9495 3.8811 3.8811 9.7716 9.7716 10.1862 10.1862 12.4360 12.4360 13.9570 13.9570 14.9446 14.9446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4252 0.4252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3599-0.0770 ( 1516 PWs) bands (ev): -25.5483 -25.5483 -12.4039 -12.4039 -8.3684 -8.3684 -7.2909 -7.2909 -7.2195 -7.2195 -1.0107 -1.0107 2.8659 2.8659 3.1813 3.1813 3.8441 3.8441 9.7746 9.7746 10.1229 10.1229 11.7552 11.7552 13.4644 13.4644 15.0230 15.0231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3731 0.3731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5259-0.2886 ( 1515 PWs) bands (ev): -25.5232 -25.5232 -12.5188 -12.5188 -8.3367 -8.3367 -7.2508 -7.2508 -7.2155 -7.2155 -0.9851 -0.9851 2.3862 2.3862 2.7600 2.7600 3.8255 3.8255 9.3469 9.3469 10.2013 10.2013 13.6542 13.6542 14.7390 14.7390 15.3618 15.3618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5259-0.1347 ( 1517 PWs) bands (ev): -25.5210 -25.5210 -12.4590 -12.4590 -8.4058 -8.4058 -7.3661 -7.3661 -7.2202 -7.2202 -0.9327 -0.9327 2.5254 2.5254 3.0219 3.0219 3.7710 3.7710 8.7311 8.7311 10.0756 10.0756 14.1379 14.1379 14.8485 14.8485 15.2232 15.2232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5259 0.0192 ( 1512 PWs) bands (ev): -25.5204 -25.5204 -12.4300 -12.4300 -8.4414 -8.4414 -7.4162 -7.4162 -7.2188 -7.2188 -0.9093 -0.9093 2.5555 2.5555 3.1939 3.1939 3.7416 3.7416 8.5228 8.5228 10.0450 10.0450 14.3305 14.3305 14.6199 14.6199 14.9295 14.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5259 0.1731 ( 1510 PWs) bands (ev): -25.5214 -25.5214 -12.4747 -12.4747 -8.3870 -8.3870 -7.3367 -7.3367 -7.2209 -7.2209 -0.9459 -0.9459 2.5022 2.5022 2.9384 2.9384 3.7844 3.7844 8.8614 8.8614 10.0965 10.0965 14.0383 14.0383 14.8798 14.8798 15.4491 15.4491 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5259 0.3270 ( 1517 PWs) bands (ev): -25.5241 -25.5241 -12.5276 -12.5276 -8.3264 -8.3264 -7.2416 -7.2416 -7.2030 -7.2030 -0.9943 -0.9943 2.3495 2.3495 2.7371 2.7371 3.8396 3.8396 9.5049 9.5049 10.2547 10.2547 13.5083 13.5083 14.6069 14.6069 15.2987 15.2987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5259-1.0581 ( 1520 PWs) bands (ev): -25.5284 -25.5284 -12.5151 -12.5151 -8.3306 -8.3306 -7.2590 -7.2590 -7.1947 -7.1947 -0.9958 -0.9958 2.3928 2.3928 2.7695 2.7695 3.8949 3.8949 9.8817 9.8817 10.4636 10.4636 12.9416 12.9416 14.1087 14.1087 15.2832 15.2832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5259-0.9042 ( 1520 PWs) bands (ev): -25.5324 -25.5324 -12.4512 -12.4512 -8.3875 -8.3875 -7.3481 -7.3481 -7.2160 -7.2160 -0.9607 -0.9607 2.5957 2.5957 2.9920 2.9920 3.9321 3.9321 10.0032 10.0032 10.3246 10.3246 12.3754 12.3754 14.1071 14.1071 14.9598 14.9599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5259-0.7503 ( 1524 PWs) bands (ev): -25.5338 -25.5338 -12.4212 -12.4212 -8.4175 -8.4175 -7.3937 -7.3937 -7.2185 -7.2185 -0.9442 -0.9442 2.6516 2.6516 3.1420 3.1420 3.9392 3.9392 10.0695 10.0695 10.1814 10.1814 12.1656 12.1656 13.9729 13.9729 14.7930 14.7930 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 0.0000 0.0000 k = 0.1250-0.5259-0.5964 ( 1518 PWs) bands (ev): -25.5315 -25.5315 -12.4677 -12.4677 -8.3718 -8.3718 -7.3228 -7.3228 -7.2136 -7.2136 -0.9699 -0.9699 2.5555 2.5555 2.9208 2.9208 3.9258 3.9258 9.9797 9.9797 10.3825 10.3825 12.5022 12.5022 14.1127 14.1127 15.1253 15.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5259-0.4425 ( 1520 PWs) bands (ev): -25.5272 -25.5272 -12.5254 -12.5254 -8.3228 -8.3228 -7.2492 -7.2492 -7.1874 -7.1874 -1.0006 -1.0006 2.3510 2.3510 2.7451 2.7451 3.8818 3.8818 9.8255 9.8255 10.4351 10.4351 13.0822 13.0822 14.1844 14.1844 15.2531 15.2531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0140 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3993-0.1924 ( 1516 PWs) bands (ev): -25.5334 -25.5334 -12.4939 -12.4939 -8.3254 -8.3254 -7.2445 -7.2445 -7.1795 -7.1795 -0.7678 -0.7678 2.3429 2.3429 2.9280 2.9280 3.4793 3.4793 8.7403 8.7403 10.1708 10.1708 13.7606 13.7606 14.5980 14.5980 15.1422 15.1422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3993-0.0385 ( 1511 PWs) bands (ev): -25.5363 -25.5363 -12.4449 -12.4449 -8.3683 -8.3683 -7.3146 -7.3146 -7.1646 -7.1646 -0.7277 -0.7277 2.4095 2.4095 3.2565 3.2565 3.3823 3.3823 8.3134 8.3134 10.2276 10.2276 13.7802 13.7802 13.9403 13.9403 14.9203 14.9203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3993 0.1154 ( 1515 PWs) bands (ev): -25.5353 -25.5353 -12.4639 -12.4639 -8.3505 -8.3505 -7.2880 -7.2880 -7.1699 -7.1699 -0.7431 -0.7431 2.3883 2.3883 3.1076 3.1076 3.4343 3.4343 8.4631 8.4631 10.2064 10.2064 13.7549 13.7549 14.2659 14.2659 14.9455 14.9455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3993 0.2693 ( 1514 PWs) bands (ev): -25.5309 -25.5309 -12.5227 -12.5227 -8.3068 -8.3068 -7.2115 -7.2115 -7.1833 -7.1833 -0.7929 -0.7929 2.2769 2.2769 2.7866 2.7866 3.5269 3.5269 9.0912 9.0912 10.1407 10.1407 13.7165 13.7165 14.6755 14.6755 15.6440 15.6445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3993 0.4232 ( 1520 PWs) bands (ev): -25.5258 -25.5258 -12.5368 -12.5368 -8.3194 -8.3194 -7.2537 -7.2537 -7.1756 -7.1756 -0.8136 -0.8136 2.2399 2.2399 2.7070 2.7070 3.6372 3.6372 9.5541 9.5541 10.3085 10.3085 13.4579 13.4579 14.5058 14.5058 15.4457 15.4457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3993-0.9619 ( 1517 PWs) bands (ev): -25.5222 -25.5222 -12.4821 -12.4821 -8.3959 -8.3959 -7.3683 -7.3683 -7.2233 -7.2233 -0.7895 -0.7895 2.4469 2.4469 2.8334 2.8334 3.7423 3.7423 9.5230 9.5230 10.4983 10.4983 13.1519 13.1519 14.5625 14.5625 15.5770 15.5770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3993-0.8080 ( 1525 PWs) bands (ev): -25.5207 -25.5207 -12.4269 -12.4269 -8.4669 -8.4669 -7.4681 -7.4681 -7.2440 -7.2440 -0.7636 -0.7636 2.5743 2.5743 3.0462 3.0462 3.7976 3.7976 9.4694 9.4694 10.4286 10.4286 12.8980 12.8980 14.6614 14.6614 15.1318 15.1318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3993-0.6541 ( 1521 PWs) bands (ev): -25.5212 -25.5212 -12.4482 -12.4482 -8.4393 -8.4393 -7.4311 -7.4311 -7.2373 -7.2373 -0.7735 -0.7735 2.5339 2.5339 2.9552 2.9552 3.7786 3.7786 9.4885 9.4885 10.4658 10.4658 12.9942 12.9942 14.6725 14.6725 15.3212 15.3212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3993-0.5002 ( 1519 PWs) bands (ev): -25.5238 -25.5238 -12.5155 -12.5155 -8.3521 -8.3521 -7.3019 -7.3019 -7.2010 -7.2010 -0.8052 -0.8052 2.3289 2.3289 2.7457 2.7457 3.6932 3.6932 9.5591 9.5591 10.4557 10.4557 13.3140 13.3140 14.4668 14.4668 15.4639 15.4639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3993-0.3463 ( 1512 PWs) bands (ev): -25.5283 -25.5283 -12.5392 -12.5392 -8.3037 -8.3037 -7.2242 -7.2242 -7.1678 -7.1678 -0.8098 -0.8098 2.2258 2.2258 2.7165 2.7165 3.5803 3.5803 9.4077 9.4077 10.1678 10.1678 13.6019 13.6019 14.6142 14.6142 15.5146 15.5146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2728-0.0962 ( 1526 PWs) bands (ev): -25.5521 -25.5521 -12.4399 -12.4399 -8.3125 -8.3125 -7.2330 -7.2330 -7.1285 -7.1285 -0.4802 -0.4802 2.2876 2.2876 3.0636 3.0636 3.3069 3.3069 8.4189 8.4189 9.7345 9.7345 13.1839 13.1839 13.5774 13.5774 15.4981 15.4981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9188 0.9188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2728 0.0577 ( 1523 PWs) bands (ev): -25.5533 -25.5533 -12.4304 -12.4304 -8.3186 -8.3186 -7.2433 -7.2433 -7.1239 -7.1239 -0.4722 -0.4722 2.2963 2.2963 3.0766 3.0766 3.3454 3.3454 8.3440 8.3440 9.7608 9.7608 13.1325 13.1325 13.4239 13.4239 15.5221 15.5222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6206 0.6206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2728 0.2116 ( 1516 PWs) bands (ev): -25.5457 -25.5457 -12.4830 -12.4830 -8.2916 -8.2916 -7.1886 -7.1886 -7.1536 -7.1536 -0.5187 -0.5187 2.2306 2.2306 2.9324 2.9324 3.2381 3.2381 8.8057 8.8057 9.6233 9.6233 13.4777 13.4777 14.3033 14.3033 15.3158 15.3158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2728 0.3655 ( 1509 PWs) bands (ev): -25.5329 -25.5329 -12.5210 -12.5210 -8.3056 -8.3056 -7.2205 -7.2205 -7.1718 -7.1718 -0.5635 -0.5635 2.1658 2.1658 2.7796 2.7796 3.3128 3.3128 9.0040 9.0040 9.9657 9.9657 13.8508 13.8508 14.8761 14.8761 15.5699 15.5700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2728 0.5194 ( 1518 PWs) bands (ev): -25.5205 -25.5205 -12.4872 -12.4872 -8.3901 -8.3901 -7.3387 -7.3387 -7.2520 -7.2520 -0.5664 -0.5664 2.3665 2.3665 2.8009 2.8009 3.4423 3.4423 8.7354 8.7354 10.5761 10.5761 13.9084 13.9084 14.9548 14.9548 15.8385 15.8385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2728-0.8657 ( 1515 PWs) bands (ev): -25.5129 -25.5129 -12.4185 -12.4185 -8.4983 -8.4983 -7.4915 -7.4915 -7.2992 -7.2992 -0.5465 -0.5465 2.6420 2.6420 2.9410 2.9410 3.5430 3.5430 8.5417 8.5417 10.7149 10.7149 13.8118 13.8118 15.3827 15.3827 15.5552 15.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2728-0.7118 ( 1514 PWs) bands (ev): -25.5120 -25.5120 -12.4073 -12.4073 -8.5153 -8.5153 -7.5127 -7.5127 -7.3045 -7.3045 -0.5430 -0.5430 2.6712 2.6712 2.9776 2.9776 3.5558 3.5558 8.5187 8.5187 10.7139 10.7139 13.7904 13.7904 15.3483 15.3483 15.5255 15.5255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2728-0.5579 ( 1516 PWs) bands (ev): -25.5181 -25.5181 -12.4698 -12.4698 -8.4187 -8.4187 -7.3816 -7.3816 -7.2679 -7.2679 -0.5619 -0.5619 2.4493 2.4493 2.8255 2.8255 3.4731 3.4731 8.6738 8.6738 10.6489 10.6489 13.8922 13.8922 15.0634 15.0634 15.8597 15.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2728-0.4040 ( 1511 PWs) bands (ev): -25.5296 -25.5296 -12.5196 -12.5196 -8.3206 -8.3206 -7.2412 -7.2412 -7.1889 -7.1889 -0.5683 -0.5683 2.1864 2.1864 2.7719 2.7719 3.3436 3.3436 8.9434 8.9434 10.1506 10.1506 13.8900 13.8900 14.8498 14.8498 15.8113 15.8113 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2728-0.2501 ( 1515 PWs) bands (ev): -25.5428 -25.5428 -12.4974 -12.4974 -8.2887 -8.2887 -7.1809 -7.1809 -7.1611 -7.1611 -0.5326 -0.5326 2.2042 2.2042 2.8764 2.8764 3.2456 3.2456 8.9406 8.9406 9.6148 9.6148 13.5933 13.5933 14.5747 14.5747 15.2446 15.2446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1462 0.0000 ( 1535 PWs) bands (ev): -25.5685 -25.5685 -12.3887 -12.3887 -8.3020 -8.3020 -7.2127 -7.2127 -7.1062 -7.1062 -0.3089 -0.3089 2.1910 2.1910 3.1601 3.1601 3.4178 3.4178 8.5030 8.5030 9.2557 9.2557 12.4879 12.4879 12.8087 12.8087 15.1501 15.1501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1462 0.1539 ( 1531 PWs) bands (ev): -25.5620 -25.5620 -12.4237 -12.4237 -8.2892 -8.2892 -7.1855 -7.1855 -7.1267 -7.1267 -0.3400 -0.3400 2.1793 2.1793 3.1293 3.1293 3.2368 3.2368 8.7436 8.7436 9.1573 9.1573 12.8070 12.8070 13.3037 13.3037 15.4451 15.4452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1462 0.3078 ( 1517 PWs) bands (ev): -25.5456 -25.5456 -12.4775 -12.4775 -8.2987 -8.2987 -7.2013 -7.2013 -7.1558 -7.1558 -0.3966 -0.3966 2.1402 2.1402 2.9396 2.9396 3.1985 3.1985 8.5961 8.5961 9.6851 9.6851 13.5731 13.5731 14.3044 14.3044 15.3961 15.3961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1462 0.4617 ( 1503 PWs) bands (ev): -25.5262 -25.5262 -12.4716 -12.4716 -8.3774 -8.3774 -7.2912 -7.2912 -7.2652 -7.2652 -0.4236 -0.4236 2.2779 2.2779 2.9173 2.9173 3.2756 3.2756 8.1752 8.1752 10.4682 10.4682 14.2509 14.2509 15.1511 15.1511 15.4163 15.4163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1462 0.6156 ( 1509 PWs) bands (ev): -25.5113 -25.5113 -12.4045 -12.4045 -8.5049 -8.5049 -7.4809 -7.4809 -7.3382 -7.3382 -0.4151 -0.4151 2.6656 2.6656 2.9653 2.9653 3.3781 3.3781 7.8622 7.8622 10.7859 10.7859 14.6452 14.6452 15.5905 15.5905 15.6538 15.6538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1462-0.7695 ( 1510 PWs) bands (ev): -25.5058 -25.5058 -12.3616 -12.3616 -8.5769 -8.5769 -7.5701 -7.5701 -7.3637 -7.3637 -0.4052 -0.4052 2.9046 2.9046 2.9775 2.9775 3.4244 3.4244 7.7495 7.7495 10.8043 10.8043 14.7875 14.7875 15.2959 15.2959 16.0236 16.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0394 0.1924 ( 1517 PWs) bands (ev): -25.5540 -25.5540 -12.4463 -12.4463 -8.2955 -8.2955 -7.1926 -7.1926 -7.1445 -7.1445 -0.7440 -0.7440 2.5555 2.5555 3.0508 3.0508 3.3772 3.3772 9.1071 9.1071 9.4789 9.4789 12.7320 12.7320 13.6320 13.6320 15.4035 15.4037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0394 0.3463 ( 1518 PWs) bands (ev): -25.5378 -25.5378 -12.4923 -12.4923 -8.3105 -8.3105 -7.2253 -7.2253 -7.1610 -7.1610 -0.7685 -0.7685 2.3504 2.3504 2.9354 2.9354 3.4528 3.4528 8.8370 8.8370 10.0330 10.0330 13.5854 13.5854 14.4344 14.4344 15.0767 15.0767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0394 0.5002 ( 1505 PWs) bands (ev): -25.5209 -25.5209 -12.4691 -12.4691 -8.3956 -8.3956 -7.3354 -7.3354 -7.2547 -7.2547 -0.7480 -0.7480 2.4716 2.4716 2.9341 2.9341 3.5657 3.5657 8.4722 8.4722 10.3772 10.3772 14.1755 14.1755 15.0556 15.0556 15.5935 15.5935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0394 0.6541 ( 1513 PWs) bands (ev): -25.5094 -25.5094 -12.4002 -12.4002 -8.5143 -8.5143 -7.5020 -7.5020 -7.3116 -7.3116 -0.7059 -0.7059 2.8127 2.8127 2.9727 2.9727 3.6605 3.6605 8.2310 8.2310 10.2764 10.2764 14.7345 14.7345 15.4158 15.4158 15.7124 15.7124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0394 0.8080 ( 1510 PWs) bands (ev): -25.5070 -25.5070 -12.3781 -12.3781 -8.5503 -8.5503 -7.5451 -7.5451 -7.3230 -7.3230 -0.6938 -0.6938 2.9018 2.9018 3.0024 3.0024 3.6829 3.6829 8.1800 8.1800 10.2216 10.2216 14.8956 14.8956 15.2655 15.2655 15.7249 15.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0394-0.5771 ( 1511 PWs) bands (ev): -25.5142 -25.5142 -12.4351 -12.4351 -8.4566 -8.4566 -7.4247 -7.4247 -7.2892 -7.2892 -0.7262 -0.7262 2.6447 2.6447 2.9504 2.9504 3.6193 3.6193 8.3304 8.3304 10.3513 10.3513 14.4687 14.4687 15.3743 15.3743 15.6655 15.6655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0394-0.4232 ( 1513 PWs) bands (ev): -25.5290 -25.5290 -12.4904 -12.4904 -8.3448 -8.3448 -7.2672 -7.2672 -7.2048 -7.2048 -0.7639 -0.7639 2.3609 2.3609 2.9268 2.9268 3.5076 3.5076 8.6464 8.6464 10.2767 10.2767 13.9067 13.9067 14.7479 14.7479 15.2841 15.2841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0394-0.2693 ( 1519 PWs) bands (ev): -25.5464 -25.5464 -12.4754 -12.4754 -8.2948 -8.2948 -7.1974 -7.1974 -7.1466 -7.1466 -0.7606 -0.7606 2.4341 2.4341 2.9709 2.9709 3.4080 3.4080 9.0165 9.0165 9.7185 9.7185 13.1586 13.1586 14.0538 14.0538 15.1749 15.1749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9735 0.9735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0394-0.1154 ( 1518 PWs) bands (ev): -25.5595 -25.5595 -12.4164 -12.4164 -8.3058 -8.3058 -7.2125 -7.2125 -7.1344 -7.1344 -0.7260 -0.7260 2.6441 2.6441 3.1713 3.1713 3.3612 3.3612 8.9962 8.9962 9.4738 9.4738 12.4044 12.4044 13.2392 13.2392 15.3611 15.3611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0394 0.0385 ( 1519 PWs) bands (ev): -25.5625 -25.5625 -12.3975 -12.3975 -8.3152 -8.3152 -7.2294 -7.2294 -7.1270 -7.1270 -0.7146 -0.7146 2.6822 2.6822 3.2631 3.2631 3.3591 3.3591 8.8847 8.8847 9.5244 9.5244 12.2288 12.2288 12.9953 12.9953 15.2238 15.2238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0871 0.2886 ( 1509 PWs) bands (ev): -25.5442 -25.5442 -12.4485 -12.4485 -8.3344 -8.3344 -7.2659 -7.2659 -7.1496 -7.1496 -0.9515 -0.9515 2.5703 2.5703 3.1448 3.1448 3.6457 3.6457 9.1125 9.1125 10.0413 10.0413 12.7762 12.7762 13.7472 13.7472 14.8737 14.8737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0871 0.4425 ( 1515 PWs) bands (ev): -25.5251 -25.5251 -12.4557 -12.4557 -8.3966 -8.3966 -7.3541 -7.3541 -7.1987 -7.1987 -0.9340 -0.9340 2.4903 2.4903 3.1047 3.1047 3.7357 3.7357 8.7176 8.7176 10.1273 10.1273 13.9954 13.9954 14.4735 14.4735 14.9503 14.9503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0871 0.5964 ( 1511 PWs) bands (ev): -25.5097 -25.5097 -12.3959 -12.3959 -8.5115 -8.5115 -7.5204 -7.5204 -7.2680 -7.2680 -0.8766 -0.8766 2.7836 2.7836 3.1002 3.1002 3.8183 3.8183 8.4175 8.4175 9.7688 9.7688 14.8726 14.8726 15.2380 15.2380 15.6700 15.6701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4770 0.4770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0871 0.7503 ( 1506 PWs) bands (ev): -25.5030 -25.5030 -12.3462 -12.3462 -8.5915 -8.5915 -7.6251 -7.6251 -7.2927 -7.2927 -0.8387 -0.8387 3.0206 3.0206 3.1099 3.1099 3.8579 3.8579 8.2922 8.2922 9.5285 9.5285 15.0523 15.0523 15.5728 15.5728 15.8514 15.8514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0871 0.9042 ( 1512 PWs) bands (ev): -25.5071 -25.5071 -12.3784 -12.3784 -8.5400 -8.5400 -7.5596 -7.5596 -7.2781 -7.2781 -0.8627 -0.8627 2.8688 2.8688 3.1022 3.1022 3.8336 3.8336 8.3680 8.3680 9.6789 9.6789 15.0544 15.0544 15.2477 15.2477 15.8219 15.8219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0871-0.4810 ( 1516 PWs) bands (ev): -25.5207 -25.5207 -12.4454 -12.4454 -8.4222 -8.4222 -7.3902 -7.3902 -7.2197 -7.2197 -0.9216 -0.9216 2.5402 2.5402 3.1008 3.1008 3.7584 3.7584 8.6295 8.6295 10.0594 10.0594 14.2215 14.2215 14.7812 14.7812 15.0562 15.0562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0871-0.3270 ( 1514 PWs) bands (ev): -25.5395 -25.5395 -12.4575 -12.4575 -8.3433 -8.3433 -7.2817 -7.2817 -7.1519 -7.1519 -0.9523 -0.9523 2.5068 2.5068 3.1311 3.1311 3.6674 3.6674 9.0118 9.0118 10.1158 10.1158 13.0966 13.0966 13.8962 13.8962 14.8066 14.8066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0871-0.1731 ( 1515 PWs) bands (ev): -25.5564 -25.5564 -12.4048 -12.4048 -8.3312 -8.3312 -7.2380 -7.2380 -7.1739 -7.1739 -0.9351 -0.9351 2.8722 2.8722 3.1979 3.1979 3.5837 3.5837 9.3839 9.3839 9.7405 9.7405 11.9684 11.9684 13.2341 13.2341 15.2513 15.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8795 0.8795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0871-0.0192 ( 1519 PWs) bands (ev): -25.5642 -25.5642 -12.3614 -12.3614 -8.3464 -8.3464 -7.2501 -7.2501 -7.1868 -7.1868 -0.9144 -0.9144 3.1418 3.1418 3.3314 3.3314 3.4922 3.4922 9.4617 9.4617 9.6100 9.6100 11.4637 11.4637 12.7495 12.7495 14.9139 14.9139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0871 0.1347 ( 1517 PWs) bands (ev): -25.5594 -25.5594 -12.3894 -12.3894 -8.3353 -8.3353 -7.2374 -7.2374 -7.1821 -7.1821 -0.9280 -0.9280 2.9786 2.9786 3.2215 3.2215 3.5622 3.5622 9.4503 9.4503 9.6545 9.6545 11.7721 11.7721 13.0640 13.0640 15.1699 15.1699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2137 0.3848 ( 1521 PWs) bands (ev): -25.5285 -25.5285 -12.4452 -12.4452 -8.4036 -8.4036 -7.3640 -7.3640 -7.1901 -7.1901 -1.0134 -1.0134 2.5266 2.5266 3.1506 3.1506 3.8926 3.8926 9.3226 9.3226 9.9920 9.9920 13.3370 13.3370 14.0686 14.0686 14.7926 14.7926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2137 0.5387 ( 1510 PWs) bands (ev): -25.5121 -25.5121 -12.4076 -12.4076 -8.4957 -8.4957 -7.4908 -7.4908 -7.2506 -7.2506 -0.9632 -0.9632 2.7171 2.7171 3.1145 3.1145 3.9273 3.9273 9.0115 9.0115 9.3677 9.3677 14.8011 14.8011 14.9710 14.9710 15.1898 15.1899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2137 0.6926 ( 1506 PWs) bands (ev): -25.5025 -25.5025 -12.3434 -12.3434 -8.5951 -8.5951 -7.6385 -7.6385 -7.2764 -7.2764 -0.9054 -0.9054 3.0308 3.0308 3.1221 3.1221 3.9465 3.9465 8.8335 8.8335 8.8783 8.8783 15.0226 15.0226 15.6800 15.6800 15.7826 15.7826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2137-0.2309 ( 1512 PWs) bands (ev): -25.5458 -25.5458 -12.4097 -12.4097 -8.3738 -8.3738 -7.3125 -7.3125 -7.2001 -7.2001 -1.0116 -1.0116 2.7726 2.7726 3.2262 3.2262 3.8476 3.8476 9.6732 9.6732 10.1619 10.1619 11.9321 11.9321 13.5127 13.5127 14.8898 14.8898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2137-0.0770 ( 1517 PWs) bands (ev): -25.5570 -25.5570 -12.3506 -12.3506 -8.3902 -8.3902 -7.2873 -7.2873 -7.2698 -7.2698 -0.9861 -0.9861 3.2096 3.2096 3.3027 3.3027 3.7778 3.7778 9.9320 9.9320 10.0069 10.0069 11.1036 11.1036 12.9126 12.9126 15.0008 15.0008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3402 0.4810 ( 1516 PWs) bands (ev): -25.5161 -25.5161 -12.4396 -12.4396 -8.4530 -8.4530 -7.4244 -7.4244 -7.2545 -7.2545 -0.9264 -0.9264 2.6242 2.6242 2.9877 2.9877 3.8924 3.8924 9.1855 9.1855 9.8224 9.8224 14.0761 14.0762 14.8604 14.8604 15.3659 15.3659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0174 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3402 0.6349 ( 1511 PWs) bands (ev): -25.5065 -25.5065 -12.3775 -12.3775 -8.5448 -8.5448 -7.5618 -7.5618 -7.2844 -7.2844 -0.8640 -0.8640 2.9250 2.9250 3.0387 3.0387 3.8542 3.8542 8.4447 8.4447 9.6339 9.6339 15.1653 15.1653 15.2397 15.2397 15.7814 15.7814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500 0.3402 0.7888 ( 1508 PWs) bands (ev): -25.5036 -25.5036 -12.3472 -12.3472 -8.5862 -8.5862 -7.6235 -7.6235 -7.2860 -7.2860 -0.8371 -0.8371 2.9496 2.9496 3.1909 3.1909 3.8345 3.8345 8.2116 8.2116 9.5791 9.5791 14.9776 14.9776 15.4651 15.4651 15.9774 15.9774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3402 0.9427 ( 1512 PWs) bands (ev): -25.5083 -25.5083 -12.3939 -12.3939 -8.5220 -8.5220 -7.5263 -7.5263 -7.2818 -7.2818 -0.8792 -0.8792 2.8730 2.8730 2.9964 2.9964 3.8635 3.8635 8.5933 8.5933 9.6695 9.6695 14.9811 14.9811 15.3047 15.3047 15.6414 15.6414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3402 1.0966 ( 1518 PWs) bands (ev): -25.5192 -25.5192 -12.4488 -12.4488 -8.4345 -8.4345 -7.4035 -7.4035 -7.2385 -7.2385 -0.9385 -0.9385 2.5678 2.5678 2.9959 2.9959 3.9020 3.9020 9.4040 9.4040 9.8883 9.8883 13.7117 13.7117 14.6409 14.6409 15.2704 15.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3402-0.2886 ( 1521 PWs) bands (ev): -25.5331 -25.5331 -12.4371 -12.4371 -8.4013 -8.4013 -7.3694 -7.3694 -7.2178 -7.2178 -0.9529 -0.9529 2.6235 2.6235 3.0607 3.0607 3.9362 3.9362 10.0267 10.0267 10.2663 10.2663 12.2734 12.2734 14.0666 14.0666 14.8578 14.8578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3402-0.1347 ( 1514 PWs) bands (ev): -25.5443 -25.5443 -12.3741 -12.3741 -8.4245 -8.4245 -7.3715 -7.3715 -7.2794 -7.2794 -0.9284 -0.9284 3.0094 3.0094 3.1562 3.1562 3.9471 3.9471 10.2629 10.2629 10.4369 10.4369 11.2431 11.2431 13.5322 13.5322 15.1812 15.1812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3402 0.0192 ( 1520 PWs) bands (ev): -25.5479 -25.5479 -12.3447 -12.3447 -8.4421 -8.4421 -7.3912 -7.3912 -7.2952 -7.2952 -0.9155 -0.9155 3.1476 3.1476 3.2549 3.2549 3.9383 3.9383 10.3432 10.3432 10.4170 10.4170 10.9249 10.9249 13.2284 13.2284 15.2066 15.2067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3402 0.1731 ( 1514 PWs) bands (ev): -25.5421 -25.5421 -12.3904 -12.3904 -8.4161 -8.4161 -7.3666 -7.3666 -7.2653 -7.2653 -0.9354 -0.9354 2.9087 2.9087 3.1308 3.1308 3.9477 3.9477 10.2179 10.2179 10.4309 10.4309 11.4435 11.4435 13.6865 13.6865 15.0279 15.0279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3402 0.3270 ( 1524 PWs) bands (ev): -25.5296 -25.5296 -12.4472 -12.4472 -8.4032 -8.4032 -7.3740 -7.3740 -7.2117 -7.2117 -0.9545 -0.9545 2.5658 2.5658 3.0403 3.0403 3.9288 3.9288 9.9289 9.9289 10.1597 10.1597 12.6106 12.6106 14.1697 14.1697 14.9289 14.9289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5456-0.1924 ( 1511 PWs) bands (ev): -25.5142 -25.5142 -12.4351 -12.4351 -8.4565 -8.4565 -7.4246 -7.4246 -7.2894 -7.2894 -0.7262 -0.7262 2.6452 2.6452 2.9499 2.9499 3.6192 3.6192 8.3298 8.3298 10.3522 10.3522 14.4688 14.4688 15.3742 15.3742 15.6655 15.6655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5456-0.0385 ( 1516 PWs) bands (ev): -25.5114 -25.5114 -12.3846 -12.3846 -8.5167 -8.5167 -7.5211 -7.5211 -7.2858 -7.2858 -0.6776 -0.6776 2.6998 2.6998 3.2575 3.2575 3.5299 3.5299 7.8357 7.8357 10.2990 10.2990 14.6982 14.6982 15.1931 15.1931 15.7729 15.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5456 0.1154 ( 1512 PWs) bands (ev): -25.5124 -25.5124 -12.4043 -12.4043 -8.4929 -8.4929 -7.4841 -7.4841 -7.2888 -7.2888 -0.6960 -0.6960 2.6864 2.6864 3.1205 3.1205 3.5726 3.5726 8.0060 8.0060 10.3173 10.3173 14.7115 14.7115 15.2537 15.2537 15.6855 15.6855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5456 0.2693 ( 1515 PWs) bands (ev): -25.5169 -25.5169 -12.4644 -12.4644 -8.4221 -8.4221 -7.3775 -7.3775 -7.2716 -7.2716 -0.7581 -0.7581 2.5513 2.5513 2.8487 2.8487 3.6668 3.6668 8.7715 8.7715 10.4013 10.4013 14.0242 14.0242 15.0857 15.0857 15.6811 15.6811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5456 0.4232 ( 1516 PWs) bands (ev): -25.5242 -25.5242 -12.4783 -12.4783 -8.3959 -8.3959 -7.3715 -7.3715 -7.2199 -7.2199 -0.7933 -0.7933 2.4580 2.4580 2.8468 2.8468 3.7676 3.7676 9.7525 9.7525 10.5394 10.5394 12.8436 12.8436 14.4379 14.4379 15.5694 15.5694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7507 0.7507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5456-0.9619 ( 1513 PWs) bands (ev): -25.5317 -25.5317 -12.4238 -12.4238 -8.4328 -8.4328 -7.4106 -7.4106 -7.2603 -7.2603 -0.7814 -0.7814 2.7119 2.7119 2.9599 2.9599 3.8547 3.8547 10.3142 10.3142 10.7016 10.7016 11.7652 11.7652 14.2916 14.2916 15.0271 15.0271 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 0.0000 0.0000 k = 0.2500-0.5456-0.8080 ( 1522 PWs) bands (ev): -25.5359 -25.5359 -12.3698 -12.3698 -8.4772 -8.4772 -7.4738 -7.4738 -7.2814 -7.2814 -0.7618 -0.7618 2.8857 2.8857 3.1639 3.1639 3.8941 3.8941 10.5113 10.5113 10.6394 10.6394 11.2460 11.2460 13.9127 13.9127 15.0470 15.0470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5456-0.6541 ( 1519 PWs) bands (ev): -25.5344 -25.5344 -12.3906 -12.3906 -8.4595 -8.4595 -7.4472 -7.4472 -7.2761 -7.2761 -0.7695 -0.7695 2.8344 2.8344 3.0682 3.0682 3.8815 3.8815 10.4290 10.4290 10.6991 10.6991 11.4186 11.4186 14.1163 14.1163 14.9791 14.9791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5456-0.5002 ( 1518 PWs) bands (ev): -25.5281 -25.5281 -12.4570 -12.4570 -8.4084 -8.4084 -7.3845 -7.3845 -7.2346 -7.2346 -0.7915 -0.7915 2.5566 2.5566 2.8900 2.8900 3.8152 3.8152 10.1104 10.1104 10.6308 10.6308 12.2572 12.2572 14.3147 14.3147 15.3182 15.3183 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 0.0000 0.0000 k = 0.2500-0.5456-0.3463 ( 1517 PWs) bands (ev): -25.5203 -25.5203 -12.4809 -12.4809 -8.4003 -8.4003 -7.3665 -7.3665 -7.2357 -7.2357 -0.7822 -0.7822 2.4613 2.4613 2.8281 2.8281 3.7168 3.7168 9.2737 9.2737 10.4630 10.4630 13.4581 13.4581 14.7202 14.7202 15.5970 15.5970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4190-0.0962 ( 1504 PWs) bands (ev): -25.5241 -25.5241 -12.4328 -12.4328 -8.4221 -8.4221 -7.3765 -7.3765 -7.2544 -7.2544 -0.4893 -0.4893 2.4066 2.4066 3.1110 3.1110 3.3325 3.3325 7.8356 7.8356 10.5256 10.5256 14.3183 14.3183 15.0566 15.0566 15.1968 15.1968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4190 0.0577 ( 1512 PWs) bands (ev): -25.5242 -25.5242 -12.4233 -12.4233 -8.4318 -8.4318 -7.3929 -7.3929 -7.2507 -7.2507 -0.4795 -0.4795 2.4147 2.4147 3.1523 3.1523 3.3390 3.3390 7.7476 7.7476 10.5311 10.5311 14.2760 14.2760 14.9953 14.9953 15.2068 15.2068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4190 0.2116 ( 1505 PWs) bands (ev): -25.5236 -25.5236 -12.4762 -12.4762 -8.3821 -8.3821 -7.2999 -7.2999 -7.2698 -7.2698 -0.5361 -0.5361 2.3502 2.3502 2.8969 2.8969 3.3606 3.3606 8.3309 8.3309 10.4946 10.4946 14.2038 14.2038 15.0654 15.0654 15.6542 15.6542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4190 0.3655 ( 1516 PWs) bands (ev): -25.5233 -25.5233 -12.5132 -12.5132 -8.3613 -8.3613 -7.3208 -7.3208 -7.2014 -7.2014 -0.5942 -0.5942 2.2564 2.2564 2.7389 2.7389 3.4718 3.4718 9.3094 9.3094 10.4537 10.4537 13.5116 13.5116 14.6673 14.6673 15.7052 15.7052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4190 0.5194 ( 1520 PWs) bands (ev): -25.5241 -25.5241 -12.4786 -12.4786 -8.4087 -8.4087 -7.3928 -7.3928 -7.2227 -7.2227 -0.6076 -0.6076 2.4082 2.4082 2.8032 2.8032 3.6049 3.6049 9.9610 9.9610 10.6284 10.6284 12.5882 12.5882 14.5055 14.5055 15.6901 15.6901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4190-0.8657 ( 1521 PWs) bands (ev): -25.5252 -25.5252 -12.4109 -12.4109 -8.4824 -8.4824 -7.5026 -7.5026 -7.2532 -7.2532 -0.5939 -0.5939 2.6276 2.6276 3.0210 3.0210 3.6991 3.6991 10.0270 10.0270 10.8385 10.8385 11.9305 11.9305 14.6985 14.6985 15.0253 15.0254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4190-0.7118 ( 1524 PWs) bands (ev): -25.5254 -25.5254 -12.4001 -12.4001 -8.4943 -8.4943 -7.5204 -7.5204 -7.2558 -7.2558 -0.5911 -0.5911 2.6515 2.6515 3.0677 3.0677 3.7105 3.7105 10.0266 10.0266 10.8494 10.8494 11.8510 11.8510 14.6334 14.6334 14.9964 14.9964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4190-0.5579 ( 1521 PWs) bands (ev): -25.5244 -25.5244 -12.4613 -12.4613 -8.4278 -8.4278 -7.4202 -7.4202 -7.2336 -7.2336 -0.6051 -0.6051 2.4759 2.4759 2.8467 2.8467 3.6344 3.6344 10.0019 10.0019 10.7083 10.7083 12.3814 12.3814 14.5583 14.5583 15.6460 15.6460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4190-0.4040 ( 1513 PWs) bands (ev): -25.5234 -25.5234 -12.5114 -12.5114 -8.3672 -8.3672 -7.3341 -7.3341 -7.1979 -7.1979 -0.6020 -0.6020 2.2656 2.2656 2.7383 2.7383 3.5054 3.5054 9.5430 9.5430 10.4623 10.4623 13.2832 13.2832 14.5770 14.5770 15.6701 15.6701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4190-0.2501 ( 1512 PWs) bands (ev): -25.5234 -25.5234 -12.4905 -12.4905 -8.3711 -8.3711 -7.2917 -7.2917 -7.2570 -7.2570 -0.5534 -0.5534 2.3206 2.3206 2.8318 2.8318 3.3829 3.3829 8.5571 8.5571 10.4811 10.4811 14.0760 14.0760 14.9819 14.9819 15.8941 15.8941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2925 0.0000 ( 1507 PWs) bands (ev): -25.5398 -25.5398 -12.4343 -12.4343 -8.3664 -8.3664 -7.3067 -7.3067 -7.1751 -7.1751 -0.3614 -0.3614 2.2162 2.2162 3.0126 3.0126 3.3748 3.3748 7.8755 7.8755 10.2206 10.2206 13.7738 13.7738 14.0511 14.0511 15.4571 15.4571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2925 0.1539 ( 1506 PWs) bands (ev): -25.5371 -25.5371 -12.4693 -12.4693 -8.3389 -8.3389 -7.2592 -7.2592 -7.1907 -7.1907 -0.3984 -0.3984 2.1868 2.1868 2.9573 2.9573 3.2490 3.2490 8.2078 8.2078 10.1470 10.1470 13.9189 13.9189 14.5878 14.5878 15.2782 15.2782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2925 0.3078 ( 1503 PWs) bands (ev): -25.5307 -25.5307 -12.5222 -12.5222 -8.3168 -8.3168 -7.2459 -7.2459 -7.1737 -7.1737 -0.4667 -0.4667 2.1140 2.1140 2.7589 2.7589 3.2615 3.2615 9.0054 9.0054 10.0184 10.0184 13.9118 13.9118 14.9145 14.9145 15.7954 15.7954 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2925 0.4617 ( 1524 PWs) bands (ev): -25.5238 -25.5238 -12.5152 -12.5152 -8.3621 -8.3621 -7.3278 -7.3278 -7.1921 -7.1921 -0.5036 -0.5036 2.2017 2.2017 2.7297 2.7297 3.3917 3.3917 9.3858 9.3858 10.3789 10.3789 13.4857 13.4857 14.6929 14.6929 15.7885 15.7885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2925 0.6156 ( 1513 PWs) bands (ev): -25.5190 -25.5190 -12.4491 -12.4491 -8.4565 -8.4565 -7.4670 -7.4670 -7.2446 -7.2446 -0.5014 -0.5014 2.4726 2.4726 2.8820 2.8820 3.5183 3.5183 9.2669 9.2669 10.8359 10.8359 12.9253 12.9253 14.9980 14.9980 15.6572 15.6572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2925-0.7695 ( 1526 PWs) bands (ev): -25.5174 -25.5174 -12.4077 -12.4077 -8.5113 -8.5113 -7.5432 -7.5432 -7.2615 -7.2615 -0.4938 -0.4938 2.5793 2.5793 3.0336 3.0336 3.5699 3.5699 9.2035 9.2035 10.9175 10.9175 12.6789 12.6789 15.1004 15.1005 15.2257 15.2257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1659 0.0962 ( 1526 PWs) bands (ev): -25.5521 -25.5521 -12.4399 -12.4399 -8.3125 -8.3125 -7.2330 -7.2330 -7.1285 -7.1285 -0.4802 -0.4802 2.2876 2.2876 3.0636 3.0636 3.3069 3.3069 8.4189 8.4189 9.7345 9.7345 13.1839 13.1839 13.5774 13.5774 15.4981 15.4981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9188 0.9188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1659 0.2501 ( 1515 PWs) bands (ev): -25.5428 -25.5428 -12.4974 -12.4974 -8.2887 -8.2887 -7.1809 -7.1809 -7.1611 -7.1611 -0.5326 -0.5326 2.2042 2.2042 2.8764 2.8764 3.2456 3.2456 8.9406 8.9406 9.6148 9.6148 13.5933 13.5933 14.5747 14.5747 15.2446 15.2446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1659 0.4040 ( 1511 PWs) bands (ev): -25.5296 -25.5296 -12.5196 -12.5196 -8.3206 -8.3206 -7.2412 -7.2412 -7.1889 -7.1889 -0.5683 -0.5683 2.1864 2.1864 2.7719 2.7719 3.3436 3.3436 8.9434 8.9434 10.1506 10.1506 13.8900 13.8900 14.8498 14.8498 15.8113 15.8113 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1659 0.5579 ( 1516 PWs) bands (ev): -25.5181 -25.5181 -12.4698 -12.4698 -8.4187 -8.4187 -7.3816 -7.3816 -7.2679 -7.2679 -0.5619 -0.5619 2.4493 2.4493 2.8255 2.8255 3.4731 3.4731 8.6738 8.6738 10.6489 10.6489 13.8922 13.8922 15.0634 15.0634 15.8597 15.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1659 0.7118 ( 1514 PWs) bands (ev): -25.5120 -25.5120 -12.4073 -12.4073 -8.5153 -8.5153 -7.5127 -7.5127 -7.3045 -7.3045 -0.5430 -0.5430 2.6712 2.6712 2.9776 2.9776 3.5558 3.5558 8.5187 8.5187 10.7139 10.7139 13.7904 13.7904 15.3483 15.3483 15.5255 15.5256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1659-0.6733 ( 1515 PWs) bands (ev): -25.5129 -25.5129 -12.4185 -12.4185 -8.4983 -8.4983 -7.4915 -7.4915 -7.2992 -7.2992 -0.5465 -0.5465 2.6420 2.6420 2.9410 2.9410 3.5430 3.5430 8.5417 8.5417 10.7149 10.7149 13.8118 13.8118 15.3827 15.3827 15.5552 15.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1659-0.5194 ( 1518 PWs) bands (ev): -25.5205 -25.5205 -12.4872 -12.4872 -8.3901 -8.3901 -7.3387 -7.3387 -7.2520 -7.2520 -0.5664 -0.5664 2.3665 2.3665 2.8009 2.8009 3.4423 3.4423 8.7354 8.7354 10.5761 10.5761 13.9084 13.9084 14.9548 14.9548 15.8385 15.8385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1659-0.3655 ( 1509 PWs) bands (ev): -25.5329 -25.5329 -12.5210 -12.5210 -8.3056 -8.3056 -7.2205 -7.2205 -7.1718 -7.1718 -0.5635 -0.5635 2.1658 2.1658 2.7796 2.7796 3.3128 3.3128 9.0040 9.0040 9.9657 9.9657 13.8508 13.8508 14.8761 14.8761 15.5700 15.5700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1659-0.2116 ( 1516 PWs) bands (ev): -25.5457 -25.5457 -12.4830 -12.4830 -8.2916 -8.2916 -7.1886 -7.1886 -7.1536 -7.1536 -0.5187 -0.5187 2.2306 2.2306 2.9324 2.9324 3.2381 3.2381 8.8057 8.8057 9.6233 9.6233 13.4777 13.4777 14.3033 14.3033 15.3158 15.3158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1659-0.0577 ( 1523 PWs) bands (ev): -25.5533 -25.5533 -12.4304 -12.4304 -8.3186 -8.3186 -7.2433 -7.2433 -7.1239 -7.1239 -0.4722 -0.4722 2.2963 2.2963 3.0766 3.0766 3.3454 3.3454 8.3440 8.3440 9.7608 9.7608 13.1325 13.1325 13.4239 13.4239 15.5222 15.5222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6206 0.6206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0591 0.2886 ( 1523 PWs) bands (ev): -25.5349 -25.5349 -12.5214 -12.5214 -8.2906 -8.2906 -7.1873 -7.1873 -7.1653 -7.1653 -0.9970 -0.9970 2.3731 2.3731 2.7937 2.7937 3.7340 3.7340 9.4866 9.4866 10.0705 10.0705 13.3223 13.3223 14.2933 14.2933 15.3840 15.3847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0591 0.4425 ( 1515 PWs) bands (ev): -25.5254 -25.5254 -12.5289 -12.5289 -8.3185 -8.3185 -7.2245 -7.2245 -7.2004 -7.2004 -0.9942 -0.9942 2.3406 2.3406 2.7478 2.7478 3.8074 3.8074 9.3921 9.3921 10.2341 10.2341 13.5613 13.5613 14.6505 14.6505 15.3527 15.3527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0591 0.5964 ( 1516 PWs) bands (ev): -25.5181 -25.5181 -12.4710 -12.4710 -8.4080 -8.4080 -7.3634 -7.3634 -7.2429 -7.2429 -0.9482 -0.9482 2.5588 2.5588 2.8685 2.8685 3.8722 3.8722 9.2324 9.2324 9.9716 9.9716 13.9556 13.9556 14.8949 14.8949 15.5368 15.5368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0591 0.7503 ( 1510 PWs) bands (ev): -25.5152 -25.5152 -12.4233 -12.4233 -8.4768 -8.4768 -7.4535 -7.4535 -7.2593 -7.2593 -0.9155 -0.9155 2.6486 2.6486 3.0594 3.0594 3.9012 3.9012 9.1674 9.1674 9.7468 9.7468 14.1252 14.1252 14.7776 14.7776 15.2341 15.2341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8214 0.8214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0591 0.9042 ( 1515 PWs) bands (ev): -25.5169 -25.5169 -12.4541 -12.4541 -8.4322 -8.4322 -7.3973 -7.3973 -7.2493 -7.2493 -0.9363 -0.9363 2.5986 2.5986 2.9279 2.9279 3.8837 3.8837 9.2058 9.2058 9.8901 9.8901 14.0260 14.0260 14.8916 14.8916 15.5139 15.5139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0591-0.4810 ( 1515 PWs) bands (ev): -25.5232 -25.5232 -12.5188 -12.5188 -8.3368 -8.3368 -7.2510 -7.2510 -7.2153 -7.2153 -0.9851 -0.9851 2.3860 2.3860 2.7601 2.7601 3.8255 3.8255 9.3475 9.3475 10.2006 10.2006 13.6542 13.6542 14.7390 14.7390 15.3619 15.3619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0591-0.3270 ( 1522 PWs) bands (ev): -25.5325 -25.5325 -12.5304 -12.5304 -8.2906 -8.2906 -7.1908 -7.1908 -7.1643 -7.1643 -1.0016 -1.0016 2.3340 2.3340 2.7658 2.7658 3.7519 3.7519 9.4919 9.4919 10.1335 10.1335 13.3894 13.3894 14.3671 14.3671 15.4101 15.4103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0591-0.1731 ( 1518 PWs) bands (ev): -25.5413 -25.5413 -12.4775 -12.4775 -8.3129 -8.3129 -7.2296 -7.2296 -7.1563 -7.1563 -0.9701 -0.9701 2.5152 2.5152 2.9752 2.9752 3.6816 3.6816 9.2788 9.2788 10.0141 10.0141 12.9857 12.9857 14.0356 14.0356 14.9480 14.9480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0591-0.0192 ( 1519 PWs) bands (ev): -25.5455 -25.5455 -12.4335 -12.4335 -8.3471 -8.3471 -7.2850 -7.2850 -7.1461 -7.1461 -0.9419 -0.9419 2.5928 2.5928 3.2493 3.2493 3.6184 3.6184 9.0288 9.0288 10.0606 10.0606 12.6749 12.6749 13.5713 13.5713 14.8667 14.8667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0591 0.1347 ( 1517 PWs) bands (ev): -25.5429 -25.5429 -12.4619 -12.4619 -8.3241 -8.3241 -7.2493 -7.2493 -7.1523 -7.1523 -0.9601 -0.9601 2.5480 2.5480 3.0610 3.0610 3.6637 3.6637 9.1883 9.1883 10.0273 10.0273 12.8708 12.8708 13.8912 13.8912 14.8947 14.8947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0675 0.3848 ( 1513 PWs) bands (ev): -25.5277 -25.5277 -12.4999 -12.4999 -8.3418 -8.3418 -7.2762 -7.2762 -7.1853 -7.1853 -1.0517 -1.0517 2.4375 2.4375 2.8708 2.8708 3.9056 3.9056 9.5487 9.5487 10.1066 10.1066 13.3978 13.3978 14.2903 14.2903 15.3815 15.3816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0675 0.5387 ( 1511 PWs) bands (ev): -25.5163 -25.5163 -12.4636 -12.4636 -8.4161 -8.4161 -7.3815 -7.3815 -7.2369 -7.2369 -1.0086 -1.0086 2.6229 2.6229 2.8779 2.8779 3.9251 3.9251 9.2888 9.2888 9.5697 9.5697 14.2453 14.2453 15.1984 15.1984 15.5025 15.5026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0675 0.6926 ( 1512 PWs) bands (ev): -25.5098 -25.5098 -12.4013 -12.4013 -8.5077 -8.5077 -7.5135 -7.5135 -7.2583 -7.2583 -0.9553 -0.9553 2.7964 2.7964 3.0583 3.0583 3.9337 3.9337 9.0076 9.0076 9.2405 9.2405 14.9073 14.9073 15.2606 15.2606 15.4202 15.4202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0675-0.2309 ( 1520 PWs) bands (ev): -25.5401 -25.5401 -12.4637 -12.4637 -8.3349 -8.3349 -7.2417 -7.2417 -7.2078 -7.2078 -1.0419 -1.0419 2.6382 2.6382 2.9495 2.9495 3.8811 3.8811 9.7716 9.7716 10.1862 10.1862 12.4360 12.4360 13.9570 13.9570 14.9446 14.9446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4252 0.4252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0675-0.0770 ( 1516 PWs) bands (ev): -25.5483 -25.5483 -12.4039 -12.4039 -8.3684 -8.3684 -7.2909 -7.2909 -7.2195 -7.2195 -1.0107 -1.0107 2.8659 2.8659 3.1813 3.1813 3.8441 3.8441 9.7746 9.7746 10.1229 10.1229 11.7552 11.7552 13.4644 13.4644 15.0230 15.0230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3731 0.3731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1940 0.4810 ( 1516 PWs) bands (ev): -25.5161 -25.5161 -12.4396 -12.4396 -8.4530 -8.4530 -7.4244 -7.4244 -7.2545 -7.2545 -0.9264 -0.9264 2.6242 2.6242 2.9877 2.9877 3.8924 3.8924 9.1855 9.1855 9.8224 9.8224 14.0762 14.0762 14.8604 14.8604 15.3659 15.3659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0174 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1940 0.6349 ( 1511 PWs) bands (ev): -25.5065 -25.5065 -12.3775 -12.3775 -8.5448 -8.5448 -7.5618 -7.5618 -7.2844 -7.2844 -0.8640 -0.8640 2.9250 2.9250 3.0387 3.0387 3.8542 3.8542 8.4447 8.4447 9.6339 9.6339 15.1653 15.1653 15.2397 15.2397 15.7814 15.7814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750 0.1940 0.7888 ( 1508 PWs) bands (ev): -25.5036 -25.5036 -12.3472 -12.3472 -8.5862 -8.5862 -7.6235 -7.6235 -7.2860 -7.2860 -0.8371 -0.8371 2.9496 2.9496 3.1909 3.1909 3.8345 3.8345 8.2116 8.2116 9.5791 9.5791 14.9776 14.9776 15.4651 15.4651 15.9774 15.9774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1940 0.9427 ( 1512 PWs) bands (ev): -25.5083 -25.5083 -12.3939 -12.3939 -8.5220 -8.5220 -7.5263 -7.5263 -7.2818 -7.2818 -0.8792 -0.8792 2.8730 2.8730 2.9964 2.9964 3.8635 3.8635 8.5933 8.5933 9.6695 9.6695 14.9811 14.9811 15.3047 15.3047 15.6414 15.6414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1940 1.0966 ( 1518 PWs) bands (ev): -25.5192 -25.5192 -12.4488 -12.4488 -8.4345 -8.4345 -7.4035 -7.4035 -7.2385 -7.2385 -0.9385 -0.9385 2.5678 2.5678 2.9959 2.9959 3.9020 3.9020 9.4040 9.4040 9.8883 9.8883 13.7117 13.7117 14.6409 14.6409 15.2704 15.2704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1940-0.2886 ( 1521 PWs) bands (ev): -25.5331 -25.5331 -12.4371 -12.4371 -8.4013 -8.4013 -7.3694 -7.3694 -7.2178 -7.2178 -0.9529 -0.9529 2.6235 2.6235 3.0607 3.0607 3.9362 3.9362 10.0267 10.0267 10.2663 10.2663 12.2734 12.2734 14.0666 14.0666 14.8578 14.8578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1940-0.1347 ( 1514 PWs) bands (ev): -25.5443 -25.5443 -12.3741 -12.3741 -8.4245 -8.4245 -7.3715 -7.3715 -7.2794 -7.2794 -0.9284 -0.9284 3.0094 3.0094 3.1562 3.1562 3.9471 3.9471 10.2629 10.2629 10.4369 10.4369 11.2431 11.2431 13.5322 13.5322 15.1811 15.1812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1940 0.0192 ( 1520 PWs) bands (ev): -25.5479 -25.5479 -12.3447 -12.3447 -8.4421 -8.4421 -7.3912 -7.3912 -7.2952 -7.2952 -0.9155 -0.9155 3.1476 3.1476 3.2549 3.2549 3.9383 3.9383 10.3432 10.3432 10.4170 10.4170 10.9249 10.9249 13.2284 13.2284 15.2066 15.2067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1940 0.1731 ( 1514 PWs) bands (ev): -25.5421 -25.5421 -12.3904 -12.3904 -8.4161 -8.4161 -7.3666 -7.3666 -7.2653 -7.2653 -0.9354 -0.9354 2.9087 2.9087 3.1308 3.1308 3.9477 3.9477 10.2179 10.2179 10.4309 10.4309 11.4435 11.4435 13.6865 13.6865 15.0279 15.0279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1940 0.3270 ( 1524 PWs) bands (ev): -25.5296 -25.5296 -12.4472 -12.4472 -8.4032 -8.4032 -7.3740 -7.3740 -7.2117 -7.2117 -0.9545 -0.9545 2.5658 2.5658 3.0403 3.0403 3.9288 3.9288 9.9289 9.9289 10.1597 10.1597 12.6106 12.6106 14.1697 14.1697 14.9289 14.9289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3205 0.5771 ( 1511 PWs) bands (ev): -25.5067 -25.5067 -12.3751 -12.3751 -8.5551 -8.5551 -7.5505 -7.5505 -7.3247 -7.3247 -0.6922 -0.6922 2.9103 2.9103 3.0100 3.0100 3.6858 3.6858 8.1729 8.1729 10.2148 10.2148 14.9178 14.9178 15.2423 15.2423 15.7209 15.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3205 0.7311 ( 1518 PWs) bands (ev): -25.5015 -25.5015 -12.3231 -12.3231 -8.6216 -8.6216 -7.6551 -7.6551 -7.3282 -7.3282 -0.6401 -0.6401 2.9911 2.9911 3.2680 3.2680 3.6030 3.6030 7.6576 7.6576 10.1316 10.1316 14.9042 14.9042 15.6515 15.6515 16.2179 16.2180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3205 0.8850 ( 1505 PWs) bands (ev): -25.5033 -25.5033 -12.3433 -12.3433 -8.5959 -8.5959 -7.6144 -7.6144 -7.3294 -7.3294 -0.6598 -0.6598 2.9909 2.9909 3.1288 3.1288 3.6414 3.6414 7.8347 7.8347 10.1604 10.1604 15.0695 15.0695 15.4635 15.4635 16.0279 16.0279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3205 1.0389 ( 1516 PWs) bands (ev): -25.5115 -25.5115 -12.4053 -12.4053 -8.5130 -8.5130 -7.4976 -7.4976 -7.3001 -7.3001 -0.7266 -0.7266 2.7191 2.7191 3.0191 3.0191 3.7308 3.7308 8.6401 8.6401 10.2898 10.2898 14.1301 14.1301 15.1497 15.1497 15.4474 15.4474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3205 1.1928 ( 1531 PWs) bands (ev): -25.5239 -25.5239 -12.4205 -12.4205 -8.4646 -8.4646 -7.4714 -7.4714 -7.2382 -7.2382 -0.7675 -0.7675 2.5895 2.5895 3.0801 3.0801 3.8225 3.8225 9.7383 9.7383 10.4695 10.4695 12.4952 12.4952 14.4932 14.4932 15.0110 15.0110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8957 0.8957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3205-0.1924 ( 1522 PWs) bands (ev): -25.5361 -25.5361 -12.3670 -12.3670 -8.4795 -8.4795 -7.4773 -7.4773 -7.2823 -7.2823 -0.7608 -0.7608 2.8904 2.8904 3.1792 3.1792 3.8956 3.8956 10.5300 10.5300 10.6214 10.6214 11.2251 11.2251 13.8825 13.8825 15.0579 15.0579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3205-0.0385 ( 1508 PWs) bands (ev): -25.5425 -25.5425 -12.3137 -12.3137 -8.5114 -8.5114 -7.5032 -7.5032 -7.3261 -7.3261 -0.7439 -0.7439 3.2107 3.2107 3.2690 3.2690 3.9205 3.9205 10.5455 10.5455 10.7499 10.7499 10.7688 10.7688 13.3441 13.3441 15.2308 15.2308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3205 0.1154 ( 1517 PWs) bands (ev): -25.5403 -25.5403 -12.3342 -12.3342 -8.4983 -8.4983 -7.4901 -7.4901 -7.3120 -7.3120 -0.7507 -0.7507 3.0921 3.0921 3.2268 3.2268 3.9144 3.9144 10.6367 10.6367 10.6953 10.6953 10.8554 10.8554 13.5576 13.5576 15.3790 15.3790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3205 0.2693 ( 1525 PWs) bands (ev): -25.5304 -25.5304 -12.3997 -12.3997 -8.4655 -8.4655 -7.4719 -7.4719 -7.2496 -7.2496 -0.7685 -0.7685 2.6992 2.6992 3.1275 3.1275 3.8636 3.8636 10.2106 10.2106 10.5546 10.5546 11.7911 11.7911 14.2014 14.2014 14.9069 14.9069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3205 0.4232 ( 1518 PWs) bands (ev): -25.5174 -25.5174 -12.4226 -12.4226 -8.4808 -8.4808 -7.4759 -7.4759 -7.2603 -7.2603 -0.7535 -0.7535 2.5976 2.5976 3.0433 3.0433 3.7770 3.7770 9.1856 9.1856 10.3779 10.3779 13.2928 13.2928 14.8189 14.8189 15.2311 15.2311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5653-0.0962 ( 1510 PWs) bands (ev): -25.5051 -25.5051 -12.3466 -12.3466 -8.5836 -8.5836 -7.5937 -7.5937 -7.3502 -7.3502 -0.4576 -0.4576 2.8692 2.8692 3.1769 3.1769 3.4166 3.4166 7.4788 7.4788 10.6221 10.6221 14.9652 14.9652 15.5508 15.5508 16.2203 16.2204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5653 0.0577 ( 1516 PWs) bands (ev): -25.5045 -25.5045 -12.3366 -12.3366 -8.5952 -8.5952 -7.6126 -7.6126 -7.3490 -7.3490 -0.4469 -0.4469 2.8725 2.8725 3.2484 3.2484 3.3932 3.3932 7.3843 7.3843 10.6134 10.6134 14.8728 14.8728 15.6752 15.6752 16.3394 16.3394 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5653 0.2116 ( 1512 PWs) bands (ev): -25.5089 -25.5089 -12.3917 -12.3917 -8.5310 -8.5310 -7.5164 -7.5164 -7.3387 -7.3387 -0.5094 -0.5094 2.7909 2.7909 2.9612 2.9612 3.4871 3.4871 8.0156 8.0156 10.6703 10.6703 14.5712 14.5712 15.4615 15.4615 15.7618 15.7618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5653 0.3655 ( 1522 PWs) bands (ev): -25.5176 -25.5176 -12.4301 -12.4301 -8.4787 -8.4787 -7.4909 -7.4909 -7.2583 -7.2583 -0.5750 -0.5750 2.5503 2.5503 2.9613 2.9613 3.6050 3.6050 9.1421 9.1421 10.7660 10.7660 13.0217 13.0217 15.0600 15.0600 15.3885 15.3886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5653 0.5194 ( 1521 PWs) bands (ev): -25.5277 -25.5277 -12.3963 -12.3963 -8.4912 -8.4912 -7.5079 -7.5079 -7.2669 -7.2669 -0.5945 -0.5945 2.7041 2.7041 3.0473 3.0473 3.7275 3.7275 10.2718 10.2718 10.8615 10.8615 11.6179 11.6179 14.5822 14.5822 14.9671 14.9671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5653-0.8657 ( 1516 PWs) bands (ev): -25.5350 -25.5350 -12.3300 -12.3300 -8.5383 -8.5383 -7.5486 -7.5486 -7.3222 -7.3222 -0.5847 -0.5847 3.0653 3.0653 3.1612 3.1612 3.8068 3.8068 10.6987 10.6987 10.8604 10.8604 10.9496 10.9496 13.9138 13.9138 15.4156 15.4159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5653-0.7118 ( 1515 PWs) bands (ev): -25.5359 -25.5359 -12.3193 -12.3193 -8.5465 -8.5465 -7.5582 -7.5582 -7.3280 -7.3280 -0.5824 -0.5824 3.1074 3.1074 3.1971 3.1971 3.8155 3.8155 10.6147 10.6147 10.8826 10.8826 10.9638 10.9638 13.7953 13.7953 15.4842 15.4846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5653-0.5579 ( 1522 PWs) bands (ev): -25.5299 -25.5299 -12.3793 -12.3793 -8.5025 -8.5025 -7.5155 -7.5155 -7.2832 -7.2832 -0.5932 -0.5932 2.7974 2.7974 3.0740 3.0740 3.7532 3.7532 10.4753 10.4753 10.8819 10.8819 11.3406 11.3406 14.4296 14.4296 14.9922 14.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5653-0.4040 ( 1522 PWs) bands (ev): -25.5201 -25.5201 -12.4286 -12.4286 -8.4756 -8.4756 -7.4940 -7.4940 -7.2478 -7.2478 -0.5845 -0.5845 2.5464 2.5464 2.9781 2.9781 3.6370 3.6370 9.4498 9.4498 10.7912 10.7912 12.6385 12.6385 14.9193 14.9193 15.2666 15.2666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5653-0.2501 ( 1512 PWs) bands (ev): -25.5108 -25.5108 -12.4065 -12.4065 -8.5133 -8.5133 -7.4994 -7.4994 -7.3221 -7.3221 -0.5286 -0.5286 2.7159 2.7159 2.9429 2.9429 3.5141 3.5141 8.2653 8.2653 10.6921 10.6921 14.2017 14.2017 15.4954 15.4954 15.6190 15.6190 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4387 0.0000 ( 1508 PWs) bands (ev): -25.5123 -25.5123 -12.3716 -12.3716 -8.5269 -8.5269 -7.5231 -7.5231 -7.3224 -7.3224 -0.3581 -0.3581 2.6180 2.6180 3.1487 3.1487 3.3810 3.3810 7.3521 7.3521 10.7456 10.7456 14.5936 14.5936 15.7029 15.7029 15.9897 15.9897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4387 0.1539 ( 1513 PWs) bands (ev): -25.5136 -25.5136 -12.4077 -12.4077 -8.4883 -8.4883 -7.4590 -7.4590 -7.3286 -7.3286 -0.3997 -0.3997 2.5872 2.5872 3.0193 3.0193 3.3453 3.3453 7.7245 7.7245 10.7511 10.7511 14.7245 14.7245 15.5508 15.5508 15.5864 15.5864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4387 0.3078 ( 1516 PWs) bands (ev): -25.5173 -25.5173 -12.4612 -12.4612 -8.4366 -8.4366 -7.4177 -7.4177 -7.2667 -7.2667 -0.4762 -0.4762 2.4465 2.4465 2.8334 2.8334 3.4254 3.4254 8.7003 8.7003 10.7615 10.7615 13.7176 13.7176 15.1312 15.1312 15.9600 15.9600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4387 0.4617 ( 1519 PWs) bands (ev): -25.5229 -25.5229 -12.4538 -12.4538 -8.4453 -8.4453 -7.4490 -7.4490 -7.2368 -7.2368 -0.5192 -0.5192 2.4686 2.4686 2.8606 2.8606 3.5611 3.5611 9.8679 9.8679 10.7815 10.7815 12.4015 12.4015 14.7314 14.7314 15.6420 15.6422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4387 0.6156 ( 1516 PWs) bands (ev): -25.5283 -25.5283 -12.3883 -12.3883 -8.5046 -8.5046 -7.5142 -7.5142 -7.2855 -7.2855 -0.5208 -0.5208 2.7676 2.7676 3.0023 3.0023 3.6786 3.6786 10.5277 10.5277 10.9088 10.9088 11.3840 11.3840 14.7793 14.7793 14.8917 14.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4387-0.7695 ( 1526 PWs) bands (ev): -25.5305 -25.5305 -12.3478 -12.3478 -8.5416 -8.5416 -7.5664 -7.5664 -7.3010 -7.3010 -0.5146 -0.5146 2.8878 2.8878 3.1597 3.1597 3.7237 3.7237 10.6125 10.6125 11.0034 11.0034 11.0171 11.0171 14.2522 14.2522 15.1553 15.1553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3122 0.0962 ( 1504 PWs) bands (ev): -25.5241 -25.5241 -12.4328 -12.4328 -8.4221 -8.4221 -7.3765 -7.3765 -7.2544 -7.2544 -0.4893 -0.4893 2.4066 2.4066 3.1110 3.1110 3.3325 3.3325 7.8356 7.8356 10.5256 10.5256 14.3183 14.3183 15.0566 15.0566 15.1968 15.1968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3122 0.2501 ( 1512 PWs) bands (ev): -25.5234 -25.5234 -12.4905 -12.4905 -8.3711 -8.3711 -7.2917 -7.2917 -7.2570 -7.2570 -0.5534 -0.5534 2.3206 2.3206 2.8318 2.8318 3.3829 3.3829 8.5571 8.5571 10.4811 10.4811 14.0760 14.0760 14.9819 14.9819 15.8941 15.8942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3122 0.4040 ( 1513 PWs) bands (ev): -25.5234 -25.5234 -12.5114 -12.5114 -8.3672 -8.3672 -7.3341 -7.3341 -7.1979 -7.1979 -0.6020 -0.6020 2.2656 2.2656 2.7383 2.7383 3.5054 3.5054 9.5430 9.5430 10.4623 10.4623 13.2832 13.2832 14.5770 14.5770 15.6701 15.6701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3122 0.5579 ( 1521 PWs) bands (ev): -25.5244 -25.5244 -12.4613 -12.4613 -8.4278 -8.4278 -7.4202 -7.4202 -7.2336 -7.2336 -0.6051 -0.6051 2.4759 2.4759 2.8467 2.8467 3.6344 3.6344 10.0019 10.0019 10.7083 10.7083 12.3814 12.3814 14.5583 14.5583 15.6460 15.6460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3122 0.7118 ( 1524 PWs) bands (ev): -25.5254 -25.5254 -12.4001 -12.4001 -8.4943 -8.4943 -7.5204 -7.5204 -7.2558 -7.2558 -0.5911 -0.5911 2.6515 2.6515 3.0677 3.0677 3.7105 3.7105 10.0266 10.0266 10.8494 10.8494 11.8510 11.8510 14.6334 14.6334 14.9964 14.9964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3122-0.6733 ( 1521 PWs) bands (ev): -25.5252 -25.5252 -12.4109 -12.4109 -8.4824 -8.4824 -7.5026 -7.5026 -7.2532 -7.2532 -0.5939 -0.5939 2.6276 2.6276 3.0210 3.0210 3.6991 3.6991 10.0270 10.0270 10.8385 10.8385 11.9305 11.9305 14.6985 14.6985 15.0253 15.0253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3122-0.5194 ( 1520 PWs) bands (ev): -25.5241 -25.5241 -12.4786 -12.4786 -8.4087 -8.4087 -7.3928 -7.3928 -7.2227 -7.2227 -0.6076 -0.6076 2.4082 2.4082 2.8032 2.8032 3.6049 3.6049 9.9610 9.9610 10.6284 10.6284 12.5882 12.5882 14.5055 14.5055 15.6901 15.6901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3122-0.3655 ( 1516 PWs) bands (ev): -25.5233 -25.5233 -12.5132 -12.5132 -8.3613 -8.3613 -7.3208 -7.3208 -7.2014 -7.2014 -0.5942 -0.5942 2.2564 2.2564 2.7389 2.7389 3.4718 3.4718 9.3094 9.3094 10.4537 10.4537 13.5116 13.5116 14.6673 14.6673 15.7052 15.7052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3122-0.2116 ( 1505 PWs) bands (ev): -25.5236 -25.5236 -12.4762 -12.4762 -8.3821 -8.3821 -7.2999 -7.2999 -7.2698 -7.2698 -0.5361 -0.5361 2.3502 2.3502 2.8969 2.8969 3.3606 3.3606 8.3309 8.3309 10.4946 10.4946 14.2038 14.2038 15.0654 15.0654 15.6542 15.6542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3122-0.0577 ( 1512 PWs) bands (ev): -25.5242 -25.5242 -12.4233 -12.4233 -8.4318 -8.4318 -7.3929 -7.3929 -7.2507 -7.2507 -0.4795 -0.4795 2.4147 2.4147 3.1523 3.1523 3.3390 3.3390 7.7476 7.7476 10.5311 10.5311 14.2760 14.2760 14.9953 14.9953 15.2068 15.2068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1856 0.1924 ( 1516 PWs) bands (ev): -25.5334 -25.5334 -12.4939 -12.4939 -8.3254 -8.3254 -7.2445 -7.2445 -7.1795 -7.1795 -0.7678 -0.7678 2.3429 2.3429 2.9280 2.9280 3.4793 3.4793 8.7403 8.7403 10.1708 10.1708 13.7606 13.7606 14.5979 14.5980 15.1422 15.1422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1856 0.3463 ( 1512 PWs) bands (ev): -25.5283 -25.5283 -12.5392 -12.5392 -8.3037 -8.3037 -7.2242 -7.2242 -7.1678 -7.1678 -0.8098 -0.8098 2.2258 2.2258 2.7165 2.7165 3.5803 3.5803 9.4077 9.4077 10.1678 10.1678 13.6019 13.6019 14.6142 14.6142 15.5146 15.5146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1856 0.5002 ( 1519 PWs) bands (ev): -25.5238 -25.5238 -12.5155 -12.5155 -8.3521 -8.3521 -7.3019 -7.3019 -7.2010 -7.2010 -0.8052 -0.8052 2.3289 2.3289 2.7457 2.7457 3.6932 3.6932 9.5591 9.5591 10.4557 10.4557 13.3140 13.3140 14.4668 14.4668 15.4639 15.4639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1856 0.6541 ( 1521 PWs) bands (ev): -25.5212 -25.5212 -12.4482 -12.4482 -8.4393 -8.4393 -7.4311 -7.4311 -7.2373 -7.2373 -0.7735 -0.7735 2.5339 2.5339 2.9552 2.9552 3.7786 3.7786 9.4885 9.4885 10.4658 10.4658 12.9942 12.9942 14.6725 14.6725 15.3212 15.3212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1856 0.8080 ( 1525 PWs) bands (ev): -25.5207 -25.5207 -12.4269 -12.4269 -8.4669 -8.4669 -7.4681 -7.4681 -7.2440 -7.2440 -0.7636 -0.7636 2.5743 2.5743 3.0462 3.0462 3.7976 3.7976 9.4694 9.4694 10.4286 10.4286 12.8980 12.8980 14.6614 14.6614 15.1318 15.1318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1856-0.5771 ( 1517 PWs) bands (ev): -25.5222 -25.5222 -12.4821 -12.4821 -8.3959 -8.3959 -7.3683 -7.3683 -7.2233 -7.2233 -0.7895 -0.7895 2.4469 2.4469 2.8334 2.8334 3.7423 3.7423 9.5230 9.5230 10.4983 10.4983 13.1519 13.1519 14.5625 14.5625 15.5770 15.5770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1856-0.4232 ( 1520 PWs) bands (ev): -25.5258 -25.5258 -12.5368 -12.5368 -8.3194 -8.3194 -7.2537 -7.2537 -7.1756 -7.1756 -0.8136 -0.8136 2.2399 2.2399 2.7070 2.7070 3.6372 3.6372 9.5541 9.5541 10.3085 10.3085 13.4579 13.4579 14.5058 14.5058 15.4457 15.4457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1856-0.2693 ( 1514 PWs) bands (ev): -25.5309 -25.5309 -12.5227 -12.5227 -8.3068 -8.3068 -7.2115 -7.2115 -7.1833 -7.1833 -0.7929 -0.7929 2.2769 2.2769 2.7866 2.7866 3.5269 3.5269 9.0912 9.0912 10.1407 10.1407 13.7165 13.7165 14.6755 14.6755 15.6432 15.6439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1856-0.1154 ( 1515 PWs) bands (ev): -25.5353 -25.5353 -12.4639 -12.4639 -8.3505 -8.3505 -7.2880 -7.2880 -7.1699 -7.1699 -0.7431 -0.7431 2.3883 2.3883 3.1076 3.1076 3.4343 3.4343 8.4631 8.4631 10.2064 10.2064 13.7549 13.7549 14.2659 14.2659 14.9455 14.9455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1856 0.0385 ( 1511 PWs) bands (ev): -25.5363 -25.5363 -12.4449 -12.4449 -8.3683 -8.3683 -7.3146 -7.3146 -7.1646 -7.1646 -0.7277 -0.7277 2.4095 2.4095 3.2565 3.2565 3.3823 3.3823 8.3134 8.3134 10.2276 10.2276 13.7802 13.7802 13.9403 13.9403 14.9203 14.9203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0788-0.3848 ( 1518 PWs) bands (ev): -25.5270 -25.5270 -12.5523 -12.5523 -8.2892 -8.2892 -7.1956 -7.1956 -7.1625 -7.1625 -1.0907 -1.0907 2.2705 2.2705 2.6923 2.6923 3.9093 3.9093 9.7182 9.7182 10.3679 10.3679 13.2244 13.2244 14.4599 14.4599 15.1287 15.1287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9741 0.9741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0788-0.2309 ( 1515 PWs) bands (ev): -25.5275 -25.5275 -12.5163 -12.5163 -8.3247 -8.3247 -7.2481 -7.2481 -7.1826 -7.1826 -1.0637 -1.0637 2.3964 2.3964 2.8031 2.8031 3.9074 3.9074 9.6096 9.6096 10.1667 10.1667 13.3767 13.3767 14.3342 14.3342 15.3517 15.3517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0788-0.0770 ( 1516 PWs) bands (ev): -25.5284 -25.5284 -12.4558 -12.4558 -8.3912 -8.3912 -7.3483 -7.3483 -7.1889 -7.1889 -1.0207 -1.0207 2.5144 2.5144 3.0898 3.0898 3.8964 3.8964 9.3664 9.3664 10.0085 10.0085 13.3581 13.3581 14.1373 14.1373 14.8695 14.8695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2053-0.2886 ( 1515 PWs) bands (ev): -25.5232 -25.5232 -12.5188 -12.5188 -8.3367 -8.3367 -7.2508 -7.2508 -7.2155 -7.2155 -0.9851 -0.9851 2.3862 2.3862 2.7600 2.7600 3.8255 3.8255 9.3469 9.3469 10.2013 10.2013 13.6542 13.6542 14.7390 14.7390 15.3618 15.3618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2053-0.1347 ( 1517 PWs) bands (ev): -25.5210 -25.5210 -12.4590 -12.4590 -8.4058 -8.4058 -7.3661 -7.3661 -7.2202 -7.2202 -0.9327 -0.9327 2.5254 2.5254 3.0219 3.0219 3.7710 3.7710 8.7311 8.7311 10.0756 10.0756 14.1379 14.1379 14.8485 14.8485 15.2232 15.2232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2053 0.0192 ( 1512 PWs) bands (ev): -25.5204 -25.5204 -12.4300 -12.4300 -8.4414 -8.4414 -7.4162 -7.4162 -7.2188 -7.2188 -0.9093 -0.9093 2.5555 2.5555 3.1939 3.1939 3.7416 3.7416 8.5228 8.5228 10.0450 10.0450 14.3305 14.3305 14.6199 14.6199 14.9295 14.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2053 0.1731 ( 1510 PWs) bands (ev): -25.5214 -25.5214 -12.4747 -12.4747 -8.3870 -8.3870 -7.3367 -7.3367 -7.2209 -7.2209 -0.9459 -0.9459 2.5022 2.5022 2.9384 2.9384 3.7844 3.7844 8.8614 8.8614 10.0965 10.0965 14.0383 14.0383 14.8798 14.8798 15.4491 15.4491 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2053 0.3270 ( 1517 PWs) bands (ev): -25.5241 -25.5241 -12.5276 -12.5276 -8.3264 -8.3264 -7.2416 -7.2416 -7.2030 -7.2030 -0.9943 -0.9943 2.3495 2.3495 2.7371 2.7371 3.8396 3.8396 9.5049 9.5049 10.2547 10.2547 13.5083 13.5083 14.6069 14.6069 15.2987 15.2987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2053-1.0581 ( 1520 PWs) bands (ev): -25.5284 -25.5284 -12.5151 -12.5151 -8.3306 -8.3306 -7.2590 -7.2590 -7.1947 -7.1947 -0.9958 -0.9958 2.3928 2.3928 2.7695 2.7695 3.8949 3.8949 9.8817 9.8817 10.4636 10.4636 12.9416 12.9416 14.1087 14.1087 15.2832 15.2832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2053-0.9042 ( 1520 PWs) bands (ev): -25.5324 -25.5324 -12.4512 -12.4512 -8.3875 -8.3875 -7.3481 -7.3481 -7.2160 -7.2160 -0.9607 -0.9607 2.5957 2.5957 2.9920 2.9920 3.9321 3.9321 10.0032 10.0032 10.3246 10.3246 12.3754 12.3754 14.1071 14.1071 14.9599 14.9600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2053-0.7503 ( 1524 PWs) bands (ev): -25.5338 -25.5338 -12.4212 -12.4212 -8.4175 -8.4175 -7.3937 -7.3937 -7.2185 -7.2185 -0.9442 -0.9442 2.6516 2.6516 3.1420 3.1420 3.9392 3.9392 10.0695 10.0695 10.1814 10.1814 12.1656 12.1656 13.9729 13.9729 14.7930 14.7930 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 0.0000 0.0000 k =-0.5000 0.2053-0.5964 ( 1518 PWs) bands (ev): -25.5315 -25.5315 -12.4677 -12.4677 -8.3718 -8.3718 -7.3228 -7.3228 -7.2136 -7.2136 -0.9699 -0.9699 2.5555 2.5555 2.9208 2.9208 3.9258 3.9258 9.9797 9.9797 10.3825 10.3825 12.5022 12.5022 14.1127 14.1127 15.1253 15.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2053-0.4425 ( 1520 PWs) bands (ev): -25.5272 -25.5272 -12.5254 -12.5254 -8.3228 -8.3228 -7.2492 -7.2492 -7.1874 -7.1874 -1.0006 -1.0006 2.3510 2.3510 2.7451 2.7451 3.8818 3.8818 9.8255 9.8255 10.4351 10.4351 13.0822 13.0822 14.1844 14.1844 15.2531 15.2531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0140 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3319-0.1924 ( 1511 PWs) bands (ev): -25.5142 -25.5142 -12.4351 -12.4351 -8.4565 -8.4565 -7.4246 -7.4246 -7.2894 -7.2894 -0.7262 -0.7262 2.6452 2.6452 2.9499 2.9499 3.6192 3.6192 8.3298 8.3298 10.3522 10.3522 14.4688 14.4688 15.3742 15.3742 15.6655 15.6655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3319-0.0385 ( 1516 PWs) bands (ev): -25.5114 -25.5114 -12.3846 -12.3846 -8.5167 -8.5167 -7.5211 -7.5211 -7.2858 -7.2858 -0.6776 -0.6776 2.6998 2.6998 3.2575 3.2575 3.5299 3.5299 7.8357 7.8357 10.2990 10.2990 14.6982 14.6982 15.1931 15.1931 15.7729 15.7730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3319 0.1154 ( 1512 PWs) bands (ev): -25.5124 -25.5124 -12.4043 -12.4043 -8.4929 -8.4929 -7.4841 -7.4841 -7.2888 -7.2888 -0.6960 -0.6960 2.6864 2.6864 3.1205 3.1205 3.5726 3.5726 8.0060 8.0060 10.3173 10.3173 14.7115 14.7115 15.2537 15.2537 15.6855 15.6855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3319 0.2693 ( 1515 PWs) bands (ev): -25.5169 -25.5169 -12.4644 -12.4644 -8.4221 -8.4221 -7.3775 -7.3775 -7.2716 -7.2716 -0.7581 -0.7581 2.5513 2.5513 2.8487 2.8487 3.6668 3.6668 8.7715 8.7715 10.4013 10.4013 14.0242 14.0242 15.0857 15.0857 15.6811 15.6811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3319 0.4232 ( 1516 PWs) bands (ev): -25.5242 -25.5242 -12.4783 -12.4783 -8.3959 -8.3959 -7.3715 -7.3715 -7.2199 -7.2199 -0.7933 -0.7933 2.4580 2.4580 2.8468 2.8468 3.7676 3.7676 9.7525 9.7525 10.5394 10.5394 12.8436 12.8436 14.4379 14.4379 15.5694 15.5694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7507 0.7507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3319-0.9619 ( 1513 PWs) bands (ev): -25.5317 -25.5317 -12.4238 -12.4238 -8.4328 -8.4328 -7.4106 -7.4106 -7.2603 -7.2603 -0.7814 -0.7814 2.7119 2.7119 2.9599 2.9599 3.8547 3.8547 10.3142 10.3142 10.7016 10.7016 11.7652 11.7652 14.2916 14.2916 15.0271 15.0272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3319-0.8080 ( 1522 PWs) bands (ev): -25.5359 -25.5359 -12.3698 -12.3698 -8.4772 -8.4772 -7.4738 -7.4738 -7.2814 -7.2814 -0.7618 -0.7618 2.8857 2.8857 3.1639 3.1639 3.8941 3.8941 10.5113 10.5113 10.6394 10.6394 11.2460 11.2460 13.9127 13.9127 15.0470 15.0470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3319-0.6541 ( 1519 PWs) bands (ev): -25.5344 -25.5344 -12.3906 -12.3906 -8.4595 -8.4595 -7.4472 -7.4472 -7.2761 -7.2761 -0.7695 -0.7695 2.8344 2.8344 3.0682 3.0682 3.8815 3.8815 10.4290 10.4290 10.6991 10.6991 11.4186 11.4186 14.1163 14.1163 14.9791 14.9791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3319-0.5002 ( 1518 PWs) bands (ev): -25.5281 -25.5281 -12.4570 -12.4570 -8.4084 -8.4084 -7.3845 -7.3845 -7.2346 -7.2346 -0.7915 -0.7915 2.5566 2.5566 2.8900 2.8900 3.8152 3.8152 10.1104 10.1104 10.6308 10.6308 12.2572 12.2572 14.3147 14.3147 15.3182 15.3182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3319-0.3463 ( 1517 PWs) bands (ev): -25.5203 -25.5203 -12.4809 -12.4809 -8.4003 -8.4003 -7.3665 -7.3665 -7.2357 -7.2357 -0.7822 -0.7822 2.4613 2.4613 2.8281 2.8281 3.7168 3.7168 9.2737 9.2737 10.4630 10.4630 13.4581 13.4581 14.7202 14.7202 15.5970 15.5970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4584-0.0962 ( 1510 PWs) bands (ev): -25.5051 -25.5051 -12.3466 -12.3466 -8.5836 -8.5836 -7.5937 -7.5937 -7.3502 -7.3502 -0.4576 -0.4576 2.8692 2.8692 3.1769 3.1769 3.4166 3.4166 7.4788 7.4788 10.6221 10.6221 14.9652 14.9652 15.5508 15.5508 16.2204 16.2204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4584 0.0577 ( 1516 PWs) bands (ev): -25.5045 -25.5045 -12.3366 -12.3366 -8.5952 -8.5952 -7.6126 -7.6126 -7.3490 -7.3490 -0.4469 -0.4469 2.8725 2.8725 3.2484 3.2484 3.3932 3.3932 7.3843 7.3843 10.6134 10.6134 14.8728 14.8728 15.6752 15.6752 16.3394 16.3394 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4584 0.2116 ( 1512 PWs) bands (ev): -25.5089 -25.5089 -12.3917 -12.3917 -8.5310 -8.5310 -7.5164 -7.5164 -7.3387 -7.3387 -0.5094 -0.5094 2.7909 2.7909 2.9612 2.9612 3.4871 3.4871 8.0156 8.0156 10.6703 10.6703 14.5712 14.5712 15.4615 15.4615 15.7618 15.7618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4584 0.3655 ( 1522 PWs) bands (ev): -25.5176 -25.5176 -12.4301 -12.4301 -8.4787 -8.4787 -7.4909 -7.4909 -7.2583 -7.2583 -0.5750 -0.5750 2.5503 2.5503 2.9613 2.9613 3.6050 3.6050 9.1421 9.1421 10.7660 10.7660 13.0217 13.0217 15.0600 15.0600 15.3885 15.3886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4584 0.5194 ( 1521 PWs) bands (ev): -25.5277 -25.5277 -12.3963 -12.3963 -8.4912 -8.4912 -7.5079 -7.5079 -7.2669 -7.2669 -0.5945 -0.5945 2.7041 2.7041 3.0473 3.0473 3.7275 3.7275 10.2718 10.2718 10.8615 10.8615 11.6179 11.6179 14.5822 14.5822 14.9671 14.9671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4584-0.8657 ( 1516 PWs) bands (ev): -25.5350 -25.5350 -12.3300 -12.3300 -8.5383 -8.5383 -7.5486 -7.5486 -7.3222 -7.3222 -0.5847 -0.5847 3.0653 3.0653 3.1612 3.1612 3.8068 3.8068 10.6987 10.6987 10.8604 10.8604 10.9496 10.9496 13.9138 13.9138 15.4155 15.4156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4584-0.7118 ( 1515 PWs) bands (ev): -25.5359 -25.5359 -12.3193 -12.3193 -8.5465 -8.5465 -7.5582 -7.5582 -7.3280 -7.3280 -0.5824 -0.5824 3.1074 3.1074 3.1971 3.1971 3.8155 3.8155 10.6147 10.6147 10.8826 10.8826 10.9638 10.9638 13.7953 13.7953 15.4842 15.4843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4584-0.5579 ( 1522 PWs) bands (ev): -25.5299 -25.5299 -12.3793 -12.3793 -8.5025 -8.5025 -7.5155 -7.5155 -7.2832 -7.2832 -0.5932 -0.5932 2.7974 2.7974 3.0740 3.0740 3.7532 3.7532 10.4753 10.4753 10.8819 10.8819 11.3406 11.3406 14.4296 14.4296 14.9922 14.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4584-0.4040 ( 1522 PWs) bands (ev): -25.5201 -25.5201 -12.4286 -12.4286 -8.4756 -8.4756 -7.4940 -7.4940 -7.2478 -7.2478 -0.5845 -0.5845 2.5464 2.5464 2.9781 2.9781 3.6370 3.6370 9.4498 9.4498 10.7912 10.7912 12.6385 12.6385 14.9193 14.9193 15.2666 15.2666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4584-0.2501 ( 1512 PWs) bands (ev): -25.5108 -25.5108 -12.4065 -12.4065 -8.5133 -8.5133 -7.4994 -7.4994 -7.3221 -7.3221 -0.5286 -0.5286 2.7159 2.7159 2.9429 2.9429 3.5141 3.5141 8.2653 8.2653 10.6921 10.6921 14.2017 14.2017 15.4954 15.4954 15.6190 15.6190 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4274-0.7695 ( 1514 PWs) bands (ev): -25.5014 -25.5014 -12.3084 -12.3084 -8.6384 -8.6384 -7.6617 -7.6617 -7.3728 -7.3728 -0.3420 -0.3420 2.9621 2.9621 3.2093 3.2093 3.3970 3.3970 7.1572 7.1572 10.7551 10.7551 14.8233 14.8233 16.3176 16.3176 16.3572 16.3573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4274-0.6156 ( 1510 PWs) bands (ev): -25.5042 -25.5042 -12.3456 -12.3456 -8.5954 -8.5954 -7.5945 -7.5945 -7.3718 -7.3718 -0.3853 -0.3853 2.9621 2.9621 3.0137 3.0137 3.4067 3.4067 7.5425 7.5425 10.7879 10.7879 15.1717 15.1717 15.1999 15.1999 16.1659 16.1659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4274-0.4617 ( 1518 PWs) bands (ev): -25.5122 -25.5122 -12.4010 -12.4010 -8.5273 -8.5273 -7.5385 -7.5385 -7.3004 -7.3004 -0.4648 -0.4648 2.6458 2.6458 3.0018 3.0018 3.5040 3.5040 8.5625 8.5625 10.8706 10.8706 13.5113 13.5113 15.3250 15.3250 15.5261 15.5261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4274-0.3078 ( 1524 PWs) bands (ev): -25.5230 -25.5230 -12.3946 -12.3946 -8.5129 -8.5129 -7.5503 -7.5503 -7.2577 -7.2577 -0.5101 -0.5101 2.6310 2.6310 3.0797 3.0797 3.6370 3.6370 9.8423 9.8423 10.9639 10.9639 11.9187 11.9187 14.7936 14.7936 15.0398 15.0398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4274-0.1539 ( 1526 PWs) bands (ev): -25.5325 -25.5325 -12.3301 -12.3301 -8.5538 -8.5538 -7.5746 -7.5746 -7.3177 -7.3177 -0.5131 -0.5131 2.9892 2.9892 3.1869 3.1869 3.7455 3.7455 10.7763 10.7763 10.7832 10.7832 11.0312 11.0312 14.0672 14.0672 15.3223 15.3223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4274-1.5391 ( 1500 PWs) bands (ev): -25.5364 -25.5364 -12.2902 -12.2902 -8.5831 -8.5831 -7.6019 -7.6019 -7.3471 -7.3471 -0.5075 -0.5075 3.2066 3.2066 3.2659 3.2659 3.7844 3.7844 10.3575 10.3575 11.0466 11.0466 11.0619 11.0619 13.6401 13.6401 15.3450 15.3450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7675 ev ! total energy = -111.23136386 Ry Harris-Foulkes estimate = -111.23136386 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -19.21681347 Ry hartree contribution = 19.27744410 Ry xc contribution = -29.87762003 Ry ewald contribution = -81.41429417 Ry smearing contrib. (-TS) = -0.00008029 Ry convergence has been achieved in 8 iterations Writing output data file SrN2.save init_run : 2.64s CPU 2.79s WALL ( 1 calls) electrons : 80.16s CPU 82.53s WALL ( 1 calls) Called by init_run: wfcinit : 2.52s CPU 2.58s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 70.09s CPU 72.22s WALL ( 8 calls) sum_band : 9.84s CPU 10.04s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.03s WALL ( 9 calls) newd : 0.18s CPU 0.19s WALL ( 9 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.13s WALL ( 4947 calls) cegterg : 68.35s CPU 70.05s WALL ( 2328 calls) Called by sum_band: sum_band:bec : 2.51s CPU 2.65s WALL ( 2328 calls) addusdens : 0.09s CPU 0.10s WALL ( 8 calls) Called by *egterg: h_psi : 37.48s CPU 38.58s WALL ( 10882 calls) s_psi : 1.14s CPU 1.21s WALL ( 10882 calls) g_psi : 0.06s CPU 0.07s WALL ( 8263 calls) cdiaghg : 27.07s CPU 27.80s WALL ( 10591 calls) cegterg:over : 1.59s CPU 1.60s WALL ( 8263 calls) cegterg:upda : 1.32s CPU 1.23s WALL ( 8263 calls) cegterg:last : 0.50s CPU 0.48s WALL ( 2328 calls) cdiaghg:chol : 1.43s CPU 1.44s WALL ( 10591 calls) cdiaghg:inve : 0.36s CPU 0.35s WALL ( 10591 calls) cdiaghg:para : 2.01s CPU 1.92s WALL ( 21182 calls) Called by h_psi: h_psi:vloc : 34.62s CPU 35.49s WALL ( 10882 calls) h_psi:vnl : 2.83s CPU 3.04s WALL ( 10882 calls) add_vuspsi : 1.46s CPU 1.57s WALL ( 10882 calls) General routines calbec : 1.72s CPU 1.85s WALL ( 13210 calls) fft : 0.08s CPU 0.06s WALL ( 263 calls) ffts : 0.01s CPU 0.00s WALL ( 68 calls) fftw : 37.98s CPU 38.87s WALL ( 876816 calls) interpolate : 0.03s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 19.05s CPU 19.70s WALL ( 877147 calls) PWSCF : 1m28.80s CPU 1m37.41s WALL This run was terminated on: 20:55:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=