Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:53:58 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 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 28 10 683 355 80 Max 43 29 11 686 367 82 Sum 1543 1015 371 24653 13013 2905 bravais-lattice index = 14 lattice parameter (alat) = 8.5705 a.u. unit-cell volume = 271.6091 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 8.570450 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.751080 celldm(5)= -0.751080 celldm(6)= 0.502159 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.502159 0.864775 0.000000 ) a(3) = ( -0.751080 -0.432388 0.498919 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.580682 1.002166 ) b(2) = ( 0.000000 1.156370 1.002166 ) b(3) = ( 0.000000 0.000000 2.004333 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) Si 4.00 28.08550 Si( 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 0.2004333), wk = 0.0031250 k( 3) = ( 0.0000000 0.0000000 0.4008665), wk = 0.0031250 k( 4) = ( 0.0000000 0.0000000 0.6012998), wk = 0.0031250 k( 5) = ( 0.0000000 0.0000000 0.8017331), wk = 0.0031250 k( 6) = ( 0.0000000 0.0000000 -1.0021664), wk = 0.0015625 k( 7) = ( 0.0000000 0.1445463 0.1252708), wk = 0.0031250 k( 8) = ( 0.0000000 0.1445463 0.3257041), wk = 0.0031250 k( 9) = ( 0.0000000 0.1445463 0.5261373), wk = 0.0031250 k( 10) = ( 0.0000000 0.1445463 0.7265706), wk = 0.0031250 k( 11) = ( 0.0000000 0.1445463 0.9270039), wk = 0.0031250 k( 12) = ( 0.0000000 0.1445463 -0.8768956), wk = 0.0031250 k( 13) = ( 0.0000000 0.1445463 -0.6764623), wk = 0.0031250 k( 14) = ( 0.0000000 0.1445463 -0.4760290), wk = 0.0031250 k( 15) = ( 0.0000000 0.1445463 -0.2755957), wk = 0.0031250 k( 16) = ( 0.0000000 0.1445463 -0.0751625), wk = 0.0031250 k( 17) = ( 0.0000000 0.2890925 0.2505416), wk = 0.0031250 k( 18) = ( 0.0000000 0.2890925 0.4509749), wk = 0.0031250 k( 19) = ( 0.0000000 0.2890925 0.6514081), wk = 0.0031250 k( 20) = ( 0.0000000 0.2890925 0.8518414), wk = 0.0031250 k( 21) = ( 0.0000000 0.2890925 1.0522747), wk = 0.0031250 k( 22) = ( 0.0000000 0.2890925 -0.7516248), wk = 0.0031250 k( 23) = ( 0.0000000 0.2890925 -0.5511915), wk = 0.0031250 k( 24) = ( 0.0000000 0.2890925 -0.3507582), wk = 0.0031250 k( 25) = ( 0.0000000 0.2890925 -0.1503250), wk = 0.0031250 k( 26) = ( 0.0000000 0.2890925 0.0501083), wk = 0.0031250 k( 27) = ( 0.0000000 0.4336388 0.3758124), wk = 0.0031250 k( 28) = ( 0.0000000 0.4336388 0.5762457), wk = 0.0031250 k( 29) = ( 0.0000000 0.4336388 0.7766789), wk = 0.0031250 k( 30) = ( 0.0000000 0.4336388 0.9771122), wk = 0.0031250 k( 31) = ( 0.0000000 0.4336388 1.1775455), wk = 0.0031250 k( 32) = ( 0.0000000 0.4336388 -0.6263540), wk = 0.0031250 k( 33) = ( 0.0000000 0.4336388 -0.4259207), wk = 0.0031250 k( 34) = ( 0.0000000 0.4336388 -0.2254874), wk = 0.0031250 k( 35) = ( 0.0000000 0.4336388 -0.0250542), wk = 0.0031250 k( 36) = ( 0.0000000 0.4336388 0.1753791), wk = 0.0031250 k( 37) = ( 0.0000000 -0.5781850 -0.5010832), wk = 0.0031250 k( 38) = ( 0.0000000 -0.5781850 -0.3006499), wk = 0.0062500 k( 39) = ( 0.0000000 -0.5781850 -0.1002166), wk = 0.0062500 k( 40) = ( 0.1250000 -0.0725852 0.1252708), wk = 0.0031250 k( 41) = ( 0.1250000 -0.0725852 0.3257041), wk = 0.0031250 k( 42) = ( 0.1250000 -0.0725852 0.5261373), wk = 0.0031250 k( 43) = ( 0.1250000 -0.0725852 0.7265706), wk = 0.0031250 k( 44) = ( 0.1250000 -0.0725852 0.9270039), wk = 0.0031250 k( 45) = ( 0.1250000 -0.0725852 -0.8768956), wk = 0.0031250 k( 46) = ( 0.1250000 -0.0725852 -0.6764623), wk = 0.0031250 k( 47) = ( 0.1250000 -0.0725852 -0.4760290), wk = 0.0031250 k( 48) = ( 0.1250000 -0.0725852 -0.2755957), wk = 0.0031250 k( 49) = ( 0.1250000 -0.0725852 -0.0751625), wk = 0.0031250 k( 50) = ( 0.1250000 0.0719610 0.2505416), wk = 0.0031250 k( 51) = ( 0.1250000 0.0719610 0.4509749), wk = 0.0031250 k( 52) = ( 0.1250000 0.0719610 0.6514081), wk = 0.0031250 k( 53) = ( 0.1250000 0.0719610 0.8518414), wk = 0.0031250 k( 54) = ( 0.1250000 0.0719610 1.0522747), wk = 0.0031250 k( 55) = ( 0.1250000 0.0719610 -0.7516248), wk = 0.0031250 k( 56) = ( 0.1250000 0.0719610 -0.5511915), wk = 0.0031250 k( 57) = ( 0.1250000 0.0719610 -0.3507582), wk = 0.0031250 k( 58) = ( 0.1250000 0.0719610 -0.1503250), wk = 0.0031250 k( 59) = ( 0.1250000 0.0719610 0.0501083), wk = 0.0031250 k( 60) = ( 0.1250000 0.2165073 0.3758124), wk = 0.0031250 k( 61) = ( 0.1250000 0.2165073 0.5762457), wk = 0.0031250 k( 62) = ( 0.1250000 0.2165073 0.7766789), wk = 0.0031250 k( 63) = ( 0.1250000 0.2165073 0.9771122), wk = 0.0031250 k( 64) = ( 0.1250000 0.2165073 1.1775455), wk = 0.0031250 k( 65) = ( 0.1250000 0.2165073 -0.6263540), wk = 0.0031250 k( 66) = ( 0.1250000 0.2165073 -0.4259207), wk = 0.0031250 k( 67) = ( 0.1250000 0.2165073 -0.2254874), wk = 0.0031250 k( 68) = ( 0.1250000 0.2165073 -0.0250542), wk = 0.0031250 k( 69) = ( 0.1250000 0.2165073 0.1753791), wk = 0.0031250 k( 70) = ( 0.1250000 0.3610535 0.5010832), wk = 0.0062500 k( 71) = ( 0.1250000 0.3610535 0.7015165), wk = 0.0062500 k( 72) = ( 0.1250000 0.3610535 0.9019497), wk = 0.0062500 k( 73) = ( 0.1250000 0.3610535 -0.3006499), wk = 0.0062500 k( 74) = ( 0.1250000 0.3610535 -0.1002166), wk = 0.0062500 k( 75) = ( 0.1250000 -0.6507703 -0.3758124), wk = 0.0031250 k( 76) = ( 0.1250000 -0.6507703 -0.1753791), wk = 0.0031250 k( 77) = ( 0.1250000 -0.6507703 0.0250542), wk = 0.0031250 k( 78) = ( 0.1250000 -0.6507703 0.2254874), wk = 0.0031250 k( 79) = ( 0.1250000 -0.6507703 0.4259207), wk = 0.0031250 k( 80) = ( 0.1250000 -0.6507703 -1.3779787), wk = 0.0031250 k( 81) = ( 0.1250000 -0.6507703 -1.1775455), wk = 0.0031250 k( 82) = ( 0.1250000 -0.6507703 -0.9771122), wk = 0.0031250 k( 83) = ( 0.1250000 -0.6507703 -0.7766789), wk = 0.0031250 k( 84) = ( 0.1250000 -0.6507703 -0.5762457), wk = 0.0031250 k( 85) = ( 0.1250000 -0.5062240 -0.2505416), wk = 0.0031250 k( 86) = ( 0.1250000 -0.5062240 -0.0501083), wk = 0.0031250 k( 87) = ( 0.1250000 -0.5062240 0.1503250), wk = 0.0031250 k( 88) = ( 0.1250000 -0.5062240 0.3507582), wk = 0.0031250 k( 89) = ( 0.1250000 -0.5062240 0.5511915), wk = 0.0031250 k( 90) = ( 0.1250000 -0.5062240 -1.2527080), wk = 0.0031250 k( 91) = ( 0.1250000 -0.5062240 -1.0522747), wk = 0.0031250 k( 92) = ( 0.1250000 -0.5062240 -0.8518414), wk = 0.0031250 k( 93) = ( 0.1250000 -0.5062240 -0.6514081), wk = 0.0031250 k( 94) = ( 0.1250000 -0.5062240 -0.4509749), wk = 0.0031250 k( 95) = ( 0.1250000 -0.3616778 -0.1252708), wk = 0.0031250 k( 96) = ( 0.1250000 -0.3616778 0.0751625), wk = 0.0031250 k( 97) = ( 0.1250000 -0.3616778 0.2755957), wk = 0.0031250 k( 98) = ( 0.1250000 -0.3616778 0.4760290), wk = 0.0031250 k( 99) = ( 0.1250000 -0.3616778 0.6764623), wk = 0.0031250 k( 100) = ( 0.1250000 -0.3616778 -1.1274372), wk = 0.0031250 k( 101) = ( 0.1250000 -0.3616778 -0.9270039), wk = 0.0031250 k( 102) = ( 0.1250000 -0.3616778 -0.7265706), wk = 0.0031250 k( 103) = ( 0.1250000 -0.3616778 -0.5261373), wk = 0.0031250 k( 104) = ( 0.1250000 -0.3616778 -0.3257041), wk = 0.0031250 k( 105) = ( 0.1250000 -0.2171315 -0.0000000), wk = 0.0031250 k( 106) = ( 0.1250000 -0.2171315 0.2004333), wk = 0.0062500 k( 107) = ( 0.1250000 -0.2171315 0.4008665), wk = 0.0062500 k( 108) = ( 0.1250000 -0.2171315 0.6012998), wk = 0.0062500 k( 109) = ( 0.1250000 -0.2171315 0.8017331), wk = 0.0062500 k( 110) = ( 0.1250000 -0.2171315 -1.0021664), wk = 0.0031250 k( 111) = ( 0.2500000 -0.1451705 0.2505416), wk = 0.0031250 k( 112) = ( 0.2500000 -0.1451705 0.4509749), wk = 0.0031250 k( 113) = ( 0.2500000 -0.1451705 0.6514081), wk = 0.0031250 k( 114) = ( 0.2500000 -0.1451705 0.8518414), wk = 0.0031250 k( 115) = ( 0.2500000 -0.1451705 1.0522747), wk = 0.0031250 k( 116) = ( 0.2500000 -0.1451705 -0.7516248), wk = 0.0031250 k( 117) = ( 0.2500000 -0.1451705 -0.5511915), wk = 0.0031250 k( 118) = ( 0.2500000 -0.1451705 -0.3507582), wk = 0.0031250 k( 119) = ( 0.2500000 -0.1451705 -0.1503250), wk = 0.0031250 k( 120) = ( 0.2500000 -0.1451705 0.0501083), wk = 0.0031250 k( 121) = ( 0.2500000 -0.0006242 0.3758124), wk = 0.0031250 k( 122) = ( 0.2500000 -0.0006242 0.5762457), wk = 0.0031250 k( 123) = ( 0.2500000 -0.0006242 0.7766789), wk = 0.0031250 k( 124) = ( 0.2500000 -0.0006242 0.9771122), wk = 0.0031250 k( 125) = ( 0.2500000 -0.0006242 1.1775455), wk = 0.0031250 k( 126) = ( 0.2500000 -0.0006242 -0.6263540), wk = 0.0031250 k( 127) = ( 0.2500000 -0.0006242 -0.4259207), wk = 0.0031250 k( 128) = ( 0.2500000 -0.0006242 -0.2254874), wk = 0.0031250 k( 129) = ( 0.2500000 -0.0006242 -0.0250542), wk = 0.0031250 k( 130) = ( 0.2500000 -0.0006242 0.1753791), wk = 0.0031250 k( 131) = ( 0.2500000 0.1439220 0.5010832), wk = 0.0062500 k( 132) = ( 0.2500000 0.1439220 0.7015165), wk = 0.0062500 k( 133) = ( 0.2500000 0.1439220 0.9019497), wk = 0.0062500 k( 134) = ( 0.2500000 0.1439220 -0.3006499), wk = 0.0062500 k( 135) = ( 0.2500000 0.1439220 -0.1002166), wk = 0.0062500 k( 136) = ( 0.2500000 0.2884683 0.6263540), wk = 0.0031250 k( 137) = ( 0.2500000 0.2884683 0.8267872), wk = 0.0031250 k( 138) = ( 0.2500000 0.2884683 1.0272205), wk = 0.0031250 k( 139) = ( 0.2500000 0.2884683 1.2276538), wk = 0.0031250 k( 140) = ( 0.2500000 0.2884683 1.4280871), wk = 0.0031250 k( 141) = ( 0.2500000 0.2884683 -0.3758124), wk = 0.0031250 k( 142) = ( 0.2500000 0.2884683 -0.1753791), wk = 0.0031250 k( 143) = ( 0.2500000 0.2884683 0.0250542), wk = 0.0031250 k( 144) = ( 0.2500000 0.2884683 0.2254874), wk = 0.0031250 k( 145) = ( 0.2500000 0.2884683 0.4259207), wk = 0.0031250 k( 146) = ( 0.2500000 -0.7233555 -0.2505416), wk = 0.0031250 k( 147) = ( 0.2500000 -0.7233555 -0.0501083), wk = 0.0031250 k( 148) = ( 0.2500000 -0.7233555 0.1503250), wk = 0.0031250 k( 149) = ( 0.2500000 -0.7233555 0.3507582), wk = 0.0031250 k( 150) = ( 0.2500000 -0.7233555 0.5511915), wk = 0.0031250 k( 151) = ( 0.2500000 -0.7233555 -1.2527080), wk = 0.0031250 k( 152) = ( 0.2500000 -0.7233555 -1.0522747), wk = 0.0031250 k( 153) = ( 0.2500000 -0.7233555 -0.8518414), wk = 0.0031250 k( 154) = ( 0.2500000 -0.7233555 -0.6514081), wk = 0.0031250 k( 155) = ( 0.2500000 -0.7233555 -0.4509749), wk = 0.0031250 k( 156) = ( 0.2500000 -0.5788093 -0.1252708), wk = 0.0031250 k( 157) = ( 0.2500000 -0.5788093 0.0751625), wk = 0.0031250 k( 158) = ( 0.2500000 -0.5788093 0.2755957), wk = 0.0031250 k( 159) = ( 0.2500000 -0.5788093 0.4760290), wk = 0.0031250 k( 160) = ( 0.2500000 -0.5788093 0.6764623), wk = 0.0031250 k( 161) = ( 0.2500000 -0.5788093 -1.1274372), wk = 0.0031250 k( 162) = ( 0.2500000 -0.5788093 -0.9270039), wk = 0.0031250 k( 163) = ( 0.2500000 -0.5788093 -0.7265706), wk = 0.0031250 k( 164) = ( 0.2500000 -0.5788093 -0.5261373), wk = 0.0031250 k( 165) = ( 0.2500000 -0.5788093 -0.3257041), wk = 0.0031250 k( 166) = ( 0.2500000 -0.4342630 -0.0000000), wk = 0.0031250 k( 167) = ( 0.2500000 -0.4342630 0.2004333), wk = 0.0062500 k( 168) = ( 0.2500000 -0.4342630 0.4008665), wk = 0.0062500 k( 169) = ( 0.2500000 -0.4342630 0.6012998), wk = 0.0062500 k( 170) = ( 0.2500000 -0.4342630 0.8017331), wk = 0.0062500 k( 171) = ( 0.2500000 -0.4342630 -1.0021664), wk = 0.0031250 k( 172) = ( 0.2500000 -0.2897168 0.1252708), wk = 0.0031250 k( 173) = ( 0.2500000 -0.2897168 0.3257041), wk = 0.0031250 k( 174) = ( 0.2500000 -0.2897168 0.5261373), wk = 0.0031250 k( 175) = ( 0.2500000 -0.2897168 0.7265706), wk = 0.0031250 k( 176) = ( 0.2500000 -0.2897168 0.9270039), wk = 0.0031250 k( 177) = ( 0.2500000 -0.2897168 -0.8768956), wk = 0.0031250 k( 178) = ( 0.2500000 -0.2897168 -0.6764623), wk = 0.0031250 k( 179) = ( 0.2500000 -0.2897168 -0.4760290), wk = 0.0031250 k( 180) = ( 0.2500000 -0.2897168 -0.2755957), wk = 0.0031250 k( 181) = ( 0.2500000 -0.2897168 -0.0751625), wk = 0.0031250 k( 182) = ( 0.3750000 -0.2177557 0.3758124), wk = 0.0031250 k( 183) = ( 0.3750000 -0.2177557 0.5762457), wk = 0.0031250 k( 184) = ( 0.3750000 -0.2177557 0.7766789), wk = 0.0031250 k( 185) = ( 0.3750000 -0.2177557 0.9771122), wk = 0.0031250 k( 186) = ( 0.3750000 -0.2177557 1.1775455), wk = 0.0031250 k( 187) = ( 0.3750000 -0.2177557 -0.6263540), wk = 0.0031250 k( 188) = ( 0.3750000 -0.2177557 -0.4259207), wk = 0.0031250 k( 189) = ( 0.3750000 -0.2177557 -0.2254874), wk = 0.0031250 k( 190) = ( 0.3750000 -0.2177557 -0.0250542), wk = 0.0031250 k( 191) = ( 0.3750000 -0.2177557 0.1753791), wk = 0.0031250 k( 192) = ( 0.3750000 -0.0732095 0.5010832), wk = 0.0062500 k( 193) = ( 0.3750000 -0.0732095 0.7015165), wk = 0.0062500 k( 194) = ( 0.3750000 -0.0732095 0.9019497), wk = 0.0062500 k( 195) = ( 0.3750000 -0.0732095 -0.3006499), wk = 0.0062500 k( 196) = ( 0.3750000 -0.0732095 -0.1002166), wk = 0.0062500 k( 197) = ( 0.3750000 0.0713368 0.6263540), wk = 0.0031250 k( 198) = ( 0.3750000 0.0713368 0.8267872), wk = 0.0031250 k( 199) = ( 0.3750000 0.0713368 1.0272205), wk = 0.0031250 k( 200) = ( 0.3750000 0.0713368 1.2276538), wk = 0.0031250 k( 201) = ( 0.3750000 0.0713368 1.4280871), wk = 0.0031250 k( 202) = ( 0.3750000 0.0713368 -0.3758124), wk = 0.0031250 k( 203) = ( 0.3750000 0.0713368 -0.1753791), wk = 0.0031250 k( 204) = ( 0.3750000 0.0713368 0.0250542), wk = 0.0031250 k( 205) = ( 0.3750000 0.0713368 0.2254874), wk = 0.0031250 k( 206) = ( 0.3750000 0.0713368 0.4259207), wk = 0.0031250 k( 207) = ( 0.3750000 0.2158830 0.7516248), wk = 0.0031250 k( 208) = ( 0.3750000 0.2158830 0.9520580), wk = 0.0031250 k( 209) = ( 0.3750000 0.2158830 1.1524913), wk = 0.0031250 k( 210) = ( 0.3750000 0.2158830 1.3529246), wk = 0.0031250 k( 211) = ( 0.3750000 0.2158830 1.5533579), wk = 0.0031250 k( 212) = ( 0.3750000 0.2158830 -0.2505416), wk = 0.0031250 k( 213) = ( 0.3750000 0.2158830 -0.0501083), wk = 0.0031250 k( 214) = ( 0.3750000 0.2158830 0.1503250), wk = 0.0031250 k( 215) = ( 0.3750000 0.2158830 0.3507582), wk = 0.0031250 k( 216) = ( 0.3750000 0.2158830 0.5511915), wk = 0.0031250 k( 217) = ( 0.3750000 -0.7959408 -0.1252708), wk = 0.0031250 k( 218) = ( 0.3750000 -0.7959408 0.0751625), wk = 0.0031250 k( 219) = ( 0.3750000 -0.7959408 0.2755957), wk = 0.0031250 k( 220) = ( 0.3750000 -0.7959408 0.4760290), wk = 0.0031250 k( 221) = ( 0.3750000 -0.7959408 0.6764623), wk = 0.0031250 k( 222) = ( 0.3750000 -0.7959408 -1.1274372), wk = 0.0031250 k( 223) = ( 0.3750000 -0.7959408 -0.9270039), wk = 0.0031250 k( 224) = ( 0.3750000 -0.7959408 -0.7265706), wk = 0.0031250 k( 225) = ( 0.3750000 -0.7959408 -0.5261373), wk = 0.0031250 k( 226) = ( 0.3750000 -0.7959408 -0.3257041), wk = 0.0031250 k( 227) = ( 0.3750000 -0.6513945 -0.0000000), wk = 0.0031250 k( 228) = ( 0.3750000 -0.6513945 0.2004333), wk = 0.0062500 k( 229) = ( 0.3750000 -0.6513945 0.4008665), wk = 0.0062500 k( 230) = ( 0.3750000 -0.6513945 0.6012998), wk = 0.0062500 k( 231) = ( 0.3750000 -0.6513945 0.8017331), wk = 0.0062500 k( 232) = ( 0.3750000 -0.6513945 -1.0021664), wk = 0.0031250 k( 233) = ( 0.3750000 -0.5068483 0.1252708), wk = 0.0031250 k( 234) = ( 0.3750000 -0.5068483 0.3257041), wk = 0.0031250 k( 235) = ( 0.3750000 -0.5068483 0.5261373), wk = 0.0031250 k( 236) = ( 0.3750000 -0.5068483 0.7265706), wk = 0.0031250 k( 237) = ( 0.3750000 -0.5068483 0.9270039), wk = 0.0031250 k( 238) = ( 0.3750000 -0.5068483 -0.8768956), wk = 0.0031250 k( 239) = ( 0.3750000 -0.5068483 -0.6764623), wk = 0.0031250 k( 240) = ( 0.3750000 -0.5068483 -0.4760290), wk = 0.0031250 k( 241) = ( 0.3750000 -0.5068483 -0.2755957), wk = 0.0031250 k( 242) = ( 0.3750000 -0.5068483 -0.0751625), wk = 0.0031250 k( 243) = ( 0.3750000 -0.3623020 0.2505416), wk = 0.0031250 k( 244) = ( 0.3750000 -0.3623020 0.4509749), wk = 0.0031250 k( 245) = ( 0.3750000 -0.3623020 0.6514081), wk = 0.0031250 k( 246) = ( 0.3750000 -0.3623020 0.8518414), wk = 0.0031250 k( 247) = ( 0.3750000 -0.3623020 1.0522747), wk = 0.0031250 k( 248) = ( 0.3750000 -0.3623020 -0.7516248), wk = 0.0031250 k( 249) = ( 0.3750000 -0.3623020 -0.5511915), wk = 0.0031250 k( 250) = ( 0.3750000 -0.3623020 -0.3507582), wk = 0.0031250 k( 251) = ( 0.3750000 -0.3623020 -0.1503250), wk = 0.0031250 k( 252) = ( 0.3750000 -0.3623020 0.0501083), wk = 0.0031250 k( 253) = ( -0.5000000 0.2903410 -0.5010832), wk = 0.0031250 k( 254) = ( -0.5000000 0.2903410 -0.3006499), wk = 0.0062500 k( 255) = ( -0.5000000 0.2903410 -0.1002166), wk = 0.0062500 k( 256) = ( -0.5000000 0.4348872 -0.3758124), wk = 0.0031250 k( 257) = ( -0.5000000 0.4348872 -0.1753791), wk = 0.0031250 k( 258) = ( -0.5000000 0.4348872 0.0250542), wk = 0.0031250 k( 259) = ( -0.5000000 0.4348872 0.2254874), wk = 0.0031250 k( 260) = ( -0.5000000 0.4348872 0.4259207), wk = 0.0031250 k( 261) = ( -0.5000000 0.4348872 -1.3779787), wk = 0.0031250 k( 262) = ( -0.5000000 0.4348872 -1.1775455), wk = 0.0031250 k( 263) = ( -0.5000000 0.4348872 -0.9771122), wk = 0.0031250 k( 264) = ( -0.5000000 0.4348872 -0.7766789), wk = 0.0031250 k( 265) = ( -0.5000000 0.4348872 -0.5762457), wk = 0.0031250 k( 266) = ( -0.5000000 0.5794335 -0.2505416), wk = 0.0031250 k( 267) = ( -0.5000000 0.5794335 -0.0501083), wk = 0.0031250 k( 268) = ( -0.5000000 0.5794335 0.1503250), wk = 0.0031250 k( 269) = ( -0.5000000 0.5794335 0.3507582), wk = 0.0031250 k( 270) = ( -0.5000000 0.5794335 0.5511915), wk = 0.0031250 k( 271) = ( -0.5000000 0.5794335 -1.2527080), wk = 0.0031250 k( 272) = ( -0.5000000 0.5794335 -1.0522747), wk = 0.0031250 k( 273) = ( -0.5000000 0.5794335 -0.8518414), wk = 0.0031250 k( 274) = ( -0.5000000 0.5794335 -0.6514081), wk = 0.0031250 k( 275) = ( -0.5000000 0.5794335 -0.4509749), wk = 0.0031250 k( 276) = ( -0.5000000 0.7239798 -0.1252708), wk = 0.0031250 k( 277) = ( -0.5000000 0.7239798 0.0751625), wk = 0.0031250 k( 278) = ( -0.5000000 0.7239798 0.2755957), wk = 0.0031250 k( 279) = ( -0.5000000 0.7239798 0.4760290), wk = 0.0031250 k( 280) = ( -0.5000000 0.7239798 0.6764623), wk = 0.0031250 k( 281) = ( -0.5000000 0.7239798 -1.1274372), wk = 0.0031250 k( 282) = ( -0.5000000 0.7239798 -0.9270039), wk = 0.0031250 k( 283) = ( -0.5000000 0.7239798 -0.7265706), wk = 0.0031250 k( 284) = ( -0.5000000 0.7239798 -0.5261373), wk = 0.0031250 k( 285) = ( -0.5000000 0.7239798 -0.3257041), wk = 0.0031250 k( 286) = ( -0.5000000 -0.2878440 -1.0021664), wk = 0.0015625 k( 287) = ( -0.5000000 -0.2878440 -0.8017331), wk = 0.0031250 k( 288) = ( -0.5000000 -0.2878440 -0.6012998), wk = 0.0031250 k( 289) = ( -0.5000000 -0.2878440 -0.4008665), wk = 0.0031250 k( 290) = ( -0.5000000 -0.2878440 -0.2004333), wk = 0.0031250 k( 291) = ( -0.5000000 -0.2878440 -2.0043327), 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: 24653 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 13013 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 102, 30) NL pseudopotentials 0.08 Mb ( 51, 102) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 685) G-vector shells 0.00 Mb ( 316) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 102, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.09 Mb ( 102, 2, 30) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 21.99800, renormalised to 22.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 35.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.81E-04, avg # of iterations = 2.7 total cpu time spent up to now is 36.9 secs total energy = -162.50018047 Ry Harris-Foulkes estimate = -162.53071022 Ry estimated scf accuracy < 0.05770262 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 2.9 total cpu time spent up to now is 52.6 secs total energy = -162.49409437 Ry Harris-Foulkes estimate = -162.52694961 Ry estimated scf accuracy < 0.06651100 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 2.1 total cpu time spent up to now is 66.5 secs total energy = -162.51044104 Ry Harris-Foulkes estimate = -162.51684113 Ry estimated scf accuracy < 0.01751234 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-05, avg # of iterations = 2.0 total cpu time spent up to now is 79.7 secs total energy = -162.51343575 Ry Harris-Foulkes estimate = -162.51348250 Ry estimated scf accuracy < 0.00013707 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-07, avg # of iterations = 3.8 total cpu time spent up to now is 97.5 secs total energy = -162.51349161 Ry Harris-Foulkes estimate = -162.51349613 Ry estimated scf accuracy < 0.00001487 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-08, avg # of iterations = 2.0 total cpu time spent up to now is 110.5 secs total energy = -162.51349405 Ry Harris-Foulkes estimate = -162.51349406 Ry estimated scf accuracy < 0.00000007 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-10, avg # of iterations = 3.4 total cpu time spent up to now is 128.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1645 PWs) bands (ev): -44.6537 -44.6537 -20.4701 -20.4701 -18.0219 -18.0219 -17.9469 -17.9469 2.5991 2.5991 9.7182 9.7182 12.5934 12.5934 13.0410 13.0410 13.3780 13.3780 13.4350 13.4350 16.4807 16.4807 19.1226 19.1226 19.1895 19.1895 19.6498 19.6498 19.7804 19.7804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2004 ( 1633 PWs) bands (ev): -44.6500 -44.6500 -20.4808 -20.4808 -18.0268 -18.0268 -17.9711 -17.9711 2.9064 2.9064 9.9877 9.9877 11.7958 11.7958 12.6830 12.6830 13.1341 13.1341 14.2554 14.2554 15.4466 15.4466 18.4540 18.4540 19.4257 19.4257 19.6291 19.6291 19.8286 19.8286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4009 ( 1620 PWs) bands (ev): -44.6406 -44.6406 -20.5087 -20.5087 -18.0396 -18.0396 -18.0313 -18.0313 3.7845 3.7845 10.5390 10.5390 11.0520 11.0520 11.3856 11.3856 13.4235 13.4235 13.7886 13.7886 14.5923 14.5923 18.4625 18.4625 19.4537 19.4537 19.7495 19.7495 19.9165 19.9165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6013 ( 1624 PWs) bands (ev): -44.6295 -44.6295 -20.5428 -20.5428 -18.1044 -18.1044 -18.0510 -18.0510 5.0895 5.0895 10.2690 10.2690 10.3510 10.3510 10.7149 10.7149 13.3320 13.3320 13.9177 13.9177 14.0169 14.0169 18.9327 18.9327 19.2538 19.2538 19.5051 19.5051 19.5826 19.5826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8017 ( 1632 PWs) bands (ev): -44.6207 -44.6207 -20.5699 -20.5699 -18.1594 -18.1594 -18.0601 -18.0601 6.4372 6.4372 9.5602 9.5602 9.9077 9.9077 10.7125 10.7125 12.7764 12.7764 13.3008 13.3008 14.5740 14.5740 18.4326 18.4326 18.7927 18.7927 19.2815 19.2815 19.3842 19.3842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-1.0022 ( 1622 PWs) bands (ev): -44.6171 -44.6171 -20.5800 -20.5800 -18.1796 -18.1796 -18.0631 -18.0631 6.9957 6.9957 9.3188 9.3188 10.3460 10.3460 10.7877 10.7877 11.5656 11.5656 12.9994 12.9994 14.9127 14.9127 18.3776 18.3776 18.7719 18.7719 19.0775 19.0775 19.3197 19.3197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1445 0.1253 ( 1634 PWs) bands (ev): -44.6508 -44.6508 -20.4787 -20.4787 -18.0291 -18.0291 -17.9628 -17.9628 2.8807 2.8807 9.7160 9.7160 11.8212 11.8212 13.0420 13.0420 13.5906 13.5906 13.7332 13.7332 15.7727 15.7727 18.2976 18.2976 18.7173 18.7173 19.7917 19.7918 20.2491 20.2491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1445 0.3257 ( 1621 PWs) bands (ev): -44.6437 -44.6437 -20.4999 -20.4999 -18.0547 -18.0547 -17.9918 -17.9918 3.5500 3.5500 9.9685 9.9685 10.9222 10.9222 12.6877 12.6877 13.1478 13.1478 14.2862 14.2862 14.5895 14.5895 18.1897 18.1897 18.4869 18.4869 19.9072 19.9072 20.2813 20.2813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1445 0.5261 ( 1619 PWs) bands (ev): -44.6336 -44.6336 -20.5309 -20.5309 -18.0984 -18.0984 -18.0258 -18.0258 4.7132 4.7132 9.4204 9.4204 10.6736 10.6736 12.0400 12.0400 13.0082 13.0082 13.9088 13.9088 14.1595 14.1595 18.6596 18.6596 18.7538 18.7538 19.6932 19.6932 20.0165 20.0165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1445 0.7266 ( 1629 PWs) bands (ev): -44.6243 -44.6243 -20.5594 -20.5594 -18.1435 -18.1435 -18.0502 -18.0502 6.1139 6.1139 8.8014 8.8014 10.0229 10.0229 11.7738 11.7738 13.1316 13.1316 13.5509 13.5509 14.1258 14.1258 18.0436 18.0436 18.6578 18.6578 18.8522 18.8522 20.0317 20.0317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1445 0.9270 ( 1639 PWs) bands (ev): -44.6192 -44.6192 -20.5750 -20.5750 -18.1695 -18.1695 -18.0618 -18.0618 7.0245 7.0245 8.5592 8.5592 10.1705 10.1705 11.4746 11.4746 12.1930 12.1930 13.2070 13.2070 14.4474 14.4474 17.7491 17.7491 18.1402 18.1402 19.0757 19.0757 20.2580 20.2580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1445-0.8769 ( 1630 PWs) bands (ev): -44.6198 -44.6198 -20.5726 -20.5726 -18.1656 -18.1656 -18.0601 -18.0601 6.8964 6.8964 8.5846 8.5846 10.0152 10.0152 11.6546 11.6546 12.3429 12.3429 13.2950 13.2950 14.3740 14.3740 17.7669 17.7669 18.2626 18.2626 19.0106 19.0106 20.1708 20.1708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1445-0.6765 ( 1627 PWs) bands (ev): -44.6264 -44.6264 -20.5531 -20.5531 -18.1334 -18.1334 -18.0453 -18.0453 5.7694 5.7694 8.9276 8.9276 10.1624 10.1624 11.8027 11.8027 13.2589 13.2589 13.5947 13.5947 14.0953 14.0953 18.2393 18.2393 18.7363 18.7363 18.9406 18.9406 20.0611 20.0611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1445-0.4760 ( 1620 PWs) bands (ev): -44.6362 -44.6362 -20.5229 -20.5229 -18.0865 -18.0865 -18.0179 -18.0179 4.3856 4.3856 9.6019 9.6019 10.7776 10.7776 12.1741 12.1741 12.9829 12.9829 13.9165 13.9165 14.2957 14.2957 18.6261 18.6261 18.6777 18.6777 19.8080 19.8080 20.0363 20.0363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1445-0.2756 ( 1620 PWs) bands (ev): -44.6458 -44.6458 -20.4932 -20.4932 -18.0462 -18.0462 -17.9832 -17.9832 3.3309 3.3309 9.9477 9.9477 11.0725 11.0725 12.8620 12.8620 13.2092 13.2092 14.2847 14.2847 14.8451 14.8451 18.1202 18.1202 18.4546 18.4546 19.9551 19.9551 20.3355 20.3355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1445-0.0752 ( 1638 PWs) bands (ev): -44.6517 -44.6517 -20.4761 -20.4761 -18.0262 -18.0262 -17.9589 -17.9589 2.8042 2.8042 9.6603 9.6603 12.0929 12.0929 13.0303 13.0303 13.3954 13.3954 13.8144 13.8144 15.9442 15.9442 18.4222 18.4222 18.9475 18.9475 19.6148 19.6148 20.0126 20.0127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2891 0.2505 ( 1620 PWs) bands (ev): -44.6439 -44.6439 -20.5003 -20.5003 -18.0693 -18.0693 -17.9762 -17.9762 3.6932 3.6932 9.3216 9.3216 11.0215 11.0215 12.6999 12.6999 13.8508 13.8508 14.0256 14.0256 14.8352 14.8352 17.6296 17.6296 18.2802 18.2802 20.1529 20.1529 20.4112 20.4112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2891 0.4510 ( 1624 PWs) bands (ev): -44.6369 -44.6369 -20.5234 -20.5234 -18.1113 -18.1113 -17.9890 -17.9890 4.6669 4.6669 8.6152 8.6152 11.0629 11.0629 12.0965 12.0965 13.4664 13.4664 13.9987 13.9987 14.4249 14.4249 18.0627 18.0627 18.5926 18.5926 19.9759 19.9759 20.2838 20.2838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2891 0.6514 ( 1619 PWs) bands (ev): -44.6290 -44.6290 -20.5465 -20.5465 -18.1390 -18.1390 -18.0197 -18.0197 6.0051 6.0051 7.8093 7.8093 10.4661 10.4661 12.2853 12.2853 13.3431 13.3431 13.8714 13.8714 14.1350 14.1350 17.6386 17.6386 18.3381 18.3381 19.3741 19.3741 20.3481 20.3481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2891 0.8518 ( 1629 PWs) bands (ev): -44.6237 -44.6237 -20.5617 -20.5617 -18.1482 -18.1482 -18.0511 -18.0511 6.9897 6.9897 7.5913 7.5913 10.1195 10.1195 12.3654 12.3654 12.9019 12.9019 13.8229 13.8229 13.9250 13.9250 16.7990 16.7990 17.8194 17.8194 19.2220 19.2220 20.6075 20.6075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2891 1.0523 ( 1626 PWs) bands (ev): -44.6225 -44.6225 -20.5648 -20.5648 -18.1485 -18.1485 -18.0596 -18.0596 6.9833 6.9833 7.8021 7.8021 10.3498 10.3498 11.7414 11.7414 13.2135 13.2135 13.5917 13.5917 13.9008 13.9008 16.7334 16.7334 17.5599 17.5599 19.3205 19.3205 21.0479 21.0479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2891-0.7516 ( 1625 PWs) bands (ev): -44.6260 -44.6260 -20.5555 -20.5555 -18.1456 -18.1456 -18.0368 -18.0368 6.6595 6.6595 7.5523 7.5523 10.1629 10.1629 12.5663 12.5663 13.0045 13.0045 13.8242 13.8242 14.0912 14.0912 17.0883 17.0883 18.1335 18.1335 19.1437 19.1437 20.3764 20.3764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2891-0.5512 ( 1618 PWs) bands (ev): -44.6328 -44.6328 -20.5355 -20.5355 -18.1275 -18.1275 -18.0030 -18.0030 5.3088 5.3088 8.1837 8.1837 10.8683 10.8683 12.0636 12.0636 13.3945 13.3945 14.0189 14.0189 14.1686 14.1686 18.1796 18.1796 18.3882 18.3882 19.9623 19.9623 20.3665 20.3665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2891-0.3508 ( 1616 PWs) bands (ev): -44.6406 -44.6406 -20.5111 -20.5111 -18.0912 -18.0912 -17.9797 -17.9797 4.1205 4.1205 9.0370 9.0370 10.9775 10.9775 12.4061 12.4061 13.6679 13.6679 14.0631 14.0631 14.6143 14.6143 17.7746 17.7746 18.4355 18.4355 20.0147 20.0147 20.4057 20.4057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2891-0.1503 ( 1622 PWs) bands (ev): -44.6464 -44.6464 -20.4922 -20.4922 -18.0485 -18.0485 -17.9783 -17.9783 3.4001 3.4001 9.3908 9.3908 11.4000 11.4000 12.8837 12.8837 13.5622 13.5622 14.0746 14.0746 15.0519 15.0519 17.8182 17.8182 18.3659 18.3659 19.8222 19.8222 20.4479 20.4479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2891 0.0501 ( 1626 PWs) bands (ev): -44.6477 -44.6477 -20.4879 -20.4879 -18.0339 -18.0339 -17.9830 -17.9830 3.2512 3.2512 9.3700 9.3700 12.0026 12.0026 12.6369 12.6369 13.3311 13.3311 14.1242 14.1242 15.1294 15.1294 18.0471 18.0471 18.7294 18.7294 19.4250 19.4250 20.4654 20.4654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4336 0.3758 ( 1614 PWs) bands (ev): -44.6373 -44.6373 -20.5233 -20.5233 -18.1229 -18.1229 -17.9737 -17.9737 4.9433 4.9433 8.0594 8.0594 11.0316 11.0316 11.9421 11.9421 13.6327 13.6327 13.7836 13.7836 15.1186 15.1186 17.9157 17.9157 19.0784 19.0784 19.5541 19.5541 20.4936 20.4936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4336 0.5762 ( 1616 PWs) bands (ev): -44.6330 -44.6330 -20.5367 -20.5367 -18.1431 -18.1431 -17.9857 -17.9857 6.1284 6.1284 7.0364 7.0364 11.0135 11.0135 11.6617 11.6617 13.4442 13.4442 13.8266 13.8266 15.0860 15.0860 18.1213 18.1213 18.3685 18.3685 20.1174 20.1174 20.6225 20.6225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4336 0.7767 ( 1621 PWs) bands (ev): -44.6296 -44.6296 -20.5453 -20.5453 -18.1348 -18.1348 -18.0218 -18.0218 6.2884 6.2884 7.4674 7.4674 10.3612 10.3612 12.2769 12.2769 13.2284 13.2284 14.0291 14.0291 14.6149 14.6149 16.8836 16.8836 17.9792 17.9792 19.3716 19.3716 20.6688 20.6688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4336 0.9771 ( 1623 PWs) bands (ev): -44.6280 -44.6280 -20.5481 -20.5481 -18.1135 -18.1135 -18.0558 -18.0558 5.9816 5.9816 8.1625 8.1625 10.6131 10.6131 11.9977 11.9977 13.2649 13.2649 13.8009 13.8009 14.1754 14.1754 16.8262 16.8262 17.3081 17.3081 19.5142 19.5142 21.5385 21.5386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4336 1.1775 ( 1623 PWs) bands (ev): -44.6290 -44.6290 -20.5465 -20.5465 -18.1293 -18.1293 -18.0323 -18.0323 6.1672 6.1672 7.7411 7.7411 10.3438 10.3438 12.3537 12.3537 13.1315 13.1315 14.0035 14.0035 14.4605 14.4605 16.7719 16.7719 17.8018 17.8018 19.3783 19.3783 20.7854 20.7854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4336-0.6264 ( 1616 PWs) bands (ev): -44.6320 -44.6320 -20.5394 -20.5394 -18.1436 -18.1436 -17.9930 -17.9930 6.4652 6.4652 6.8179 6.8179 10.7904 10.7904 11.8257 11.8257 13.4197 13.4197 13.9070 13.9070 14.9985 14.9985 17.7626 17.7626 18.3094 18.3094 19.8631 19.8631 20.5830 20.5830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4336-0.4259 ( 1616 PWs) bands (ev): -44.6363 -44.6363 -20.5269 -20.5269 -18.1306 -18.1306 -17.9738 -17.9738 5.2054 5.2054 7.7936 7.7936 11.1709 11.1709 11.7280 11.7280 13.5711 13.5711 13.7313 13.7313 15.1802 15.1802 18.0456 18.0456 19.1354 19.1354 19.5824 19.5824 20.4586 20.4586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4336-0.2255 ( 1623 PWs) bands (ev): -44.6401 -44.6401 -20.5132 -20.5132 -18.0916 -18.0916 -17.9855 -17.9855 4.3308 4.3308 8.7386 8.7386 10.9003 10.9003 12.5057 12.5057 13.7090 13.7090 13.8980 13.8980 14.6909 14.6909 17.7687 17.7687 18.6103 18.6103 19.6131 19.6131 20.5821 20.5821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4336-0.0251 ( 1614 PWs) bands (ev): -44.6417 -44.6417 -20.5061 -20.5061 -18.0435 -18.0435 -18.0213 -18.0213 3.9771 3.9771 9.0157 9.0157 11.5826 11.5826 12.7605 12.7605 13.2878 13.2878 13.5916 13.5916 14.4387 14.4387 18.1737 18.1737 18.3377 18.3377 19.7039 19.7039 21.1601 21.1602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4336 0.1754 ( 1620 PWs) bands (ev): -44.6407 -44.6407 -20.5105 -20.5105 -18.0793 -18.0793 -17.9931 -17.9931 4.1904 4.1904 8.8745 8.8745 11.0083 11.0083 12.6844 12.6844 13.5894 13.5894 13.8437 13.8437 14.5750 14.5750 17.8601 17.8601 18.5139 18.5139 19.5801 19.5801 20.6835 20.6835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5782-0.5011 ( 1626 PWs) bands (ev): -44.6348 -44.6348 -20.5332 -20.5332 -18.1457 -18.1457 -17.9714 -17.9714 6.4198 6.4198 6.5357 6.5357 11.1504 11.1504 11.5812 11.5812 13.4447 13.4447 13.5588 13.5588 15.5497 15.5497 18.3274 18.3274 19.0924 19.0924 20.0955 20.0955 20.3312 20.3312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5782-0.3006 ( 1616 PWs) bands (ev): -44.6347 -44.6347 -20.5312 -20.5312 -18.1296 -18.1296 -17.9880 -17.9880 5.5062 5.5062 7.6939 7.6939 10.6902 10.6902 12.0561 12.0561 13.5398 13.5398 13.8222 13.8222 15.0152 15.0152 18.0120 18.0120 18.2918 18.2918 19.8433 19.8433 20.6552 20.6552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5782-0.1002 ( 1622 PWs) bands (ev): -44.6349 -44.6349 -20.5280 -20.5280 -18.0882 -18.0882 -18.0307 -18.0307 4.9831 4.9831 8.5393 8.5393 10.8187 10.8187 12.5151 12.5151 13.3983 13.3983 13.7695 13.7695 14.0583 14.0583 17.5991 17.5991 18.0482 18.0482 19.7384 19.7384 21.0428 21.0428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726 0.1253 ( 1634 PWs) bands (ev): -44.6508 -44.6508 -20.4787 -20.4787 -18.0291 -18.0291 -17.9628 -17.9628 2.8807 2.8807 9.7160 9.7160 11.8212 11.8212 13.0420 13.0420 13.5906 13.5906 13.7332 13.7332 15.7727 15.7727 18.2976 18.2976 18.7173 18.7173 19.7917 19.7917 20.2491 20.2491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726 0.3257 ( 1621 PWs) bands (ev): -44.6437 -44.6437 -20.4999 -20.4999 -18.0547 -18.0547 -17.9918 -17.9918 3.5500 3.5500 9.9685 9.9685 10.9222 10.9222 12.6877 12.6877 13.1478 13.1478 14.2862 14.2862 14.5895 14.5895 18.1897 18.1897 18.4869 18.4869 19.9072 19.9072 20.2813 20.2813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726 0.5261 ( 1619 PWs) bands (ev): -44.6336 -44.6336 -20.5309 -20.5309 -18.0984 -18.0984 -18.0258 -18.0258 4.7132 4.7132 9.4204 9.4204 10.6736 10.6736 12.0400 12.0400 13.0082 13.0082 13.9088 13.9088 14.1595 14.1595 18.6596 18.6596 18.7538 18.7538 19.6932 19.6932 20.0165 20.0165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726 0.7266 ( 1629 PWs) bands (ev): -44.6243 -44.6243 -20.5594 -20.5594 -18.1435 -18.1435 -18.0502 -18.0502 6.1139 6.1139 8.8014 8.8014 10.0229 10.0229 11.7738 11.7738 13.1316 13.1316 13.5509 13.5509 14.1258 14.1258 18.0436 18.0436 18.6578 18.6578 18.8522 18.8522 20.0317 20.0317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726 0.9270 ( 1639 PWs) bands (ev): -44.6192 -44.6192 -20.5750 -20.5750 -18.1695 -18.1695 -18.0618 -18.0618 7.0245 7.0245 8.5592 8.5592 10.1705 10.1705 11.4746 11.4746 12.1930 12.1930 13.2070 13.2070 14.4474 14.4474 17.7491 17.7491 18.1402 18.1402 19.0757 19.0757 20.2580 20.2580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726-0.8769 ( 1630 PWs) bands (ev): -44.6198 -44.6198 -20.5726 -20.5726 -18.1656 -18.1656 -18.0601 -18.0601 6.8964 6.8964 8.5846 8.5846 10.0152 10.0152 11.6546 11.6546 12.3429 12.3429 13.2950 13.2950 14.3740 14.3740 17.7669 17.7669 18.2626 18.2626 19.0106 19.0106 20.1708 20.1708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726-0.6765 ( 1627 PWs) bands (ev): -44.6264 -44.6264 -20.5531 -20.5531 -18.1334 -18.1334 -18.0453 -18.0453 5.7694 5.7694 8.9276 8.9276 10.1624 10.1624 11.8027 11.8027 13.2589 13.2589 13.5947 13.5947 14.0953 14.0953 18.2393 18.2393 18.7363 18.7363 18.9406 18.9406 20.0611 20.0611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726-0.4760 ( 1620 PWs) bands (ev): -44.6362 -44.6362 -20.5229 -20.5229 -18.0865 -18.0865 -18.0179 -18.0179 4.3856 4.3856 9.6019 9.6019 10.7776 10.7776 12.1741 12.1741 12.9829 12.9829 13.9165 13.9165 14.2957 14.2957 18.6261 18.6261 18.6777 18.6777 19.8080 19.8080 20.0363 20.0364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726-0.2756 ( 1620 PWs) bands (ev): -44.6458 -44.6458 -20.4932 -20.4932 -18.0462 -18.0462 -17.9832 -17.9832 3.3309 3.3309 9.9477 9.9477 11.0725 11.0725 12.8620 12.8620 13.2092 13.2092 14.2847 14.2847 14.8451 14.8451 18.1202 18.1202 18.4546 18.4546 19.9551 19.9551 20.3355 20.3355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0726-0.0752 ( 1638 PWs) bands (ev): -44.6517 -44.6517 -20.4761 -20.4761 -18.0262 -18.0262 -17.9589 -17.9589 2.8042 2.8042 9.6603 9.6603 12.0929 12.0929 13.0303 13.0303 13.3954 13.3954 13.8144 13.8144 15.9442 15.9442 18.4222 18.4222 18.9475 18.9475 19.6148 19.6148 20.0126 20.0127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0720 0.2505 ( 1624 PWs) bands (ev): -44.6478 -44.6478 -20.4873 -20.4873 -18.0317 -18.0317 -17.9839 -17.9839 3.2324 3.2324 9.3649 9.3649 12.3164 12.3164 12.3455 12.3455 13.3270 13.3270 14.1278 14.1278 15.1372 15.1372 18.0746 18.0746 18.8416 18.8416 19.3430 19.3430 20.4554 20.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0720 0.4510 ( 1623 PWs) bands (ev): -44.6378 -44.6378 -20.5178 -20.5178 -18.0521 -18.0521 -18.0420 -18.0420 4.2195 4.2195 9.6049 9.6049 11.1315 11.1315 12.0720 12.0720 13.3261 13.3261 13.5901 13.5901 14.1611 14.1611 18.5603 18.5603 18.6874 18.6874 19.7577 19.7577 20.8157 20.8158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0720 0.6514 ( 1618 PWs) bands (ev): -44.6267 -44.6267 -20.5509 -20.5509 -18.1207 -18.1207 -18.0544 -18.0544 5.5709 5.5709 9.3326 9.3326 10.1436 10.1436 11.7055 11.7055 13.2792 13.2792 13.4956 13.4956 14.0523 14.0523 18.1433 18.1433 18.4754 18.4754 19.1440 19.1440 20.4331 20.4331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0720 0.8518 ( 1625 PWs) bands (ev): -44.6191 -44.6191 -20.5743 -20.5743 -18.1681 -18.1681 -18.0615 -18.0615 6.7717 6.7717 9.3256 9.3256 9.5632 9.5632 11.1318 11.1318 12.5705 12.5705 13.5011 13.5011 14.5052 14.5052 17.4275 17.4275 18.3744 18.3744 19.2341 19.2341 19.7724 19.7724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0720 1.0523 ( 1636 PWs) bands (ev): -44.6176 -44.6176 -20.5795 -20.5795 -18.1784 -18.1784 -18.0630 -18.0630 7.0168 7.0168 9.4450 9.4450 9.8082 9.8082 10.5020 10.5020 12.4896 12.4896 13.3454 13.3454 14.6261 14.6261 17.2936 17.2936 18.3786 18.3786 19.5575 19.5575 19.8575 19.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0720-0.7516 ( 1627 PWs) bands (ev): -44.6224 -44.6224 -20.5645 -20.5645 -18.1484 -18.1484 -18.0587 -18.0587 6.2516 6.2516 9.2021 9.2021 9.7975 9.7975 11.4986 11.4986 12.8567 12.8567 13.6172 13.6172 14.2985 14.2985 17.6827 17.6827 18.4026 18.4026 18.9551 18.9551 20.0973 20.0973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0720-0.5512 ( 1619 PWs) bands (ev): -44.6321 -44.6321 -20.5348 -20.5348 -18.0873 -18.0873 -18.0490 -18.0490 4.8678 4.8678 9.5183 9.5183 10.5932 10.5932 11.9185 11.9185 13.2649 13.2649 13.7088 13.7088 13.8231 13.8231 18.5424 18.5424 18.6004 18.6004 19.6547 19.6547 20.6764 20.6764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0720-0.3508 ( 1621 PWs) bands (ev): -44.6432 -44.6432 -20.5013 -20.5013 -18.0376 -18.0376 -18.0147 -18.0147 3.6663 3.6663 9.5355 9.5355 11.7298 11.7298 12.1492 12.1492 13.4188 13.4188 13.7976 13.7976 14.5726 14.5726 18.2895 18.2895 18.7765 18.7765 19.5396 19.5396 20.7422 20.7422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0720-0.1503 ( 1629 PWs) bands (ev): -44.6513 -44.6513 -20.4771 -20.4771 -18.0273 -18.0273 -17.9610 -17.9610 2.9343 2.9343 9.1922 9.1922 12.6542 12.6542 12.7910 12.7910 13.3528 13.3528 14.0068 14.0068 15.8804 15.8804 18.0893 18.0893 18.8857 18.8857 19.1726 19.1726 19.9814 19.9814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0720 0.0501 ( 1647 PWs) bands (ev): -44.6534 -44.6534 -20.4718 -20.4718 -18.0250 -18.0250 -17.9488 -17.9488 2.7825 2.7825 9.0896 9.0896 12.9489 12.9489 13.0496 13.0496 13.5069 13.5069 13.6596 13.6596 16.4209 16.4209 18.2399 18.2399 18.9075 18.9075 19.0351 19.0351 19.5614 19.5614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165 0.3758 ( 1623 PWs) bands (ev): -44.6413 -44.6413 -20.5084 -20.5084 -18.0665 -18.0665 -18.0022 -18.0022 4.0842 4.0842 8.9571 8.9571 11.1905 11.1905 12.8489 12.8489 13.3586 13.3586 13.7880 13.7880 14.4993 14.4993 17.9879 17.9879 18.4364 18.4364 19.5880 19.5880 20.8145 20.8145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165 0.5762 ( 1621 PWs) bands (ev): -44.6310 -44.6310 -20.5393 -20.5393 -18.1110 -18.1110 -18.0344 -18.0344 5.3045 5.3045 8.6581 8.6581 10.6269 10.6269 12.3805 12.3805 13.2636 13.2636 13.5301 13.5301 14.0284 14.0284 17.7257 17.7257 18.3152 18.3152 19.6845 19.6845 20.4206 20.4206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165 0.7767 ( 1616 PWs) bands (ev): -44.6222 -44.6222 -20.5648 -20.5648 -18.1524 -18.1524 -18.0546 -18.0546 6.6296 6.6296 8.2581 8.2581 10.0308 10.0308 12.1187 12.1187 12.8126 12.8126 13.6635 13.6635 14.2240 14.2240 16.7694 16.7694 18.2257 18.2257 19.2221 19.2221 19.9617 19.9617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165 0.9771 ( 1629 PWs) bands (ev): -44.6186 -44.6186 -20.5761 -20.5761 -18.1714 -18.1714 -18.0623 -18.0623 7.0776 7.0776 8.6255 8.6255 10.0047 10.0047 10.9198 10.9198 13.1945 13.1945 13.6586 13.6586 14.0340 14.0340 16.5777 16.5777 18.1147 18.1147 19.5785 19.5785 20.3329 20.3329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165 1.1775 ( 1621 PWs) bands (ev): -44.6208 -44.6208 -20.5692 -20.5692 -18.1598 -18.1598 -18.0577 -18.0577 6.8542 6.8542 8.2937 8.2937 9.9465 9.9465 11.8009 11.8009 12.9311 12.9311 13.6485 13.6485 14.2052 14.2052 16.6756 16.6756 18.1910 18.1910 19.3198 19.3198 19.8743 19.8743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.6264 ( 1621 PWs) bands (ev): -44.6285 -44.6285 -20.5466 -20.5466 -18.1226 -18.1226 -18.0406 -18.0406 5.6516 5.6516 8.5213 8.5213 10.4668 10.4668 12.3852 12.3852 13.0921 13.0921 13.5528 13.5528 14.0907 14.0907 17.4395 17.4395 18.2928 18.2928 19.5261 19.5261 20.2522 20.2522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.4259 ( 1626 PWs) bands (ev): -44.6389 -44.6389 -20.5160 -20.5160 -18.0767 -18.0767 -18.0111 -18.0111 4.3546 4.3546 8.9464 8.9464 11.0348 11.0348 12.7138 12.7138 13.2673 13.2673 13.7780 13.7780 14.2635 14.2635 18.0757 18.0757 18.4031 18.4031 19.7150 19.7150 20.8673 20.8673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.2255 ( 1619 PWs) bands (ev): -44.6476 -44.6476 -20.4889 -20.4889 -18.0429 -18.0429 -17.9760 -17.9760 3.4513 3.4513 8.7900 8.7900 11.8516 11.8516 13.0458 13.0458 13.7335 13.7335 13.9320 13.9320 15.3032 15.3032 17.6502 17.6502 18.4203 18.4203 19.3039 19.3039 20.4465 20.4465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.0251 ( 1626 PWs) bands (ev): -44.6517 -44.6517 -20.4765 -20.4765 -18.0295 -18.0295 -17.9573 -17.9573 3.0849 3.0849 8.5850 8.5850 12.7312 12.7312 13.2158 13.2158 13.6180 13.6180 13.9352 13.9352 16.0566 16.0566 17.8617 17.8617 18.3555 18.3555 18.7776 18.7776 20.1674 20.1674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3471 0.3471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1754 ( 1623 PWs) bands (ev): -44.6492 -44.6492 -20.4841 -20.4841 -18.0376 -18.0376 -17.9690 -17.9690 3.3061 3.3061 8.7166 8.7166 12.1110 12.1110 13.0925 13.0925 13.7983 13.7983 13.9334 13.9334 15.5766 15.5766 17.6137 17.6137 18.4229 18.4229 19.1870 19.1870 20.2920 20.2920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3611 0.5011 ( 1622 PWs) bands (ev): -44.6348 -44.6348 -20.5303 -20.5303 -18.1211 -18.1211 -17.9969 -17.9969 5.3293 5.3293 7.9776 7.9776 10.6213 10.6213 12.2048 12.2048 13.5730 13.5730 13.8447 13.8447 14.7508 14.7508 17.8727 17.8727 18.1649 18.1649 19.7409 19.7409 20.7245 20.7245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3611 0.7015 ( 1626 PWs) bands (ev): -44.6275 -44.6275 -20.5515 -20.5515 -18.1430 -18.1430 -18.0287 -18.0287 6.6350 6.6350 7.2697 7.2697 10.5372 10.5372 12.1176 12.1176 13.0904 13.0904 14.1906 14.1906 14.3365 14.3365 16.5996 16.5996 18.2530 18.2530 19.4664 19.4664 20.1667 20.1667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3611 0.9019 ( 1625 PWs) bands (ev): -44.6229 -44.6229 -20.5633 -20.5633 -18.1484 -18.1484 -18.0554 -18.0554 6.6220 6.6220 8.1458 8.1458 10.1192 10.1192 12.1330 12.1330 12.9426 12.9426 13.7632 13.7632 14.1074 14.1074 16.4999 16.4999 17.9735 17.9735 19.4520 19.4520 20.1970 20.1970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3611-0.3006 ( 1621 PWs) bands (ev): -44.6423 -44.6423 -20.5070 -20.5070 -18.0832 -18.0832 -17.9791 -17.9791 4.2995 4.2995 8.3999 8.3999 10.7517 10.7517 12.9588 12.9588 13.7700 13.7700 14.0252 14.0252 15.1180 15.1180 17.3949 17.3949 18.9037 18.9037 19.2626 19.2626 20.3509 20.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3611-0.1002 ( 1625 PWs) bands (ev): -44.6471 -44.6471 -20.4916 -20.4916 -18.0449 -18.0449 -17.9818 -17.9818 3.7495 3.7495 8.2464 8.2464 11.8663 11.8663 13.3901 13.3901 13.6277 13.6277 13.8973 13.8973 15.2546 15.2546 17.4717 17.4717 18.2783 18.2783 19.2198 19.2198 20.7698 20.7698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6508-0.3758 ( 1616 PWs) bands (ev): -44.6320 -44.6320 -20.5394 -20.5394 -18.1436 -18.1436 -17.9930 -17.9930 6.4652 6.4652 6.8179 6.8179 10.7903 10.7903 11.8258 11.8258 13.4196 13.4196 13.9070 13.9070 14.9985 14.9985 17.7627 17.7627 18.3094 18.3094 19.8629 19.8630 20.5831 20.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6508-0.1754 ( 1622 PWs) bands (ev): -44.6290 -44.6290 -20.5459 -20.5459 -18.1287 -18.1287 -18.0310 -18.0310 5.7540 5.7540 8.2108 8.2108 10.5668 10.5668 12.2358 12.2358 13.2732 13.2732 13.6792 13.6792 14.1431 14.1431 17.3633 17.3633 18.3466 18.3466 19.5610 19.5610 20.1749 20.1749 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6508 0.0251 ( 1620 PWs) bands (ev): -44.6280 -44.6280 -20.5474 -20.5474 -18.1134 -18.1134 -18.0535 -18.0535 5.5480 5.5480 8.9084 8.9084 10.3568 10.3568 12.3891 12.3891 12.9371 12.9371 13.5465 13.5465 13.9502 13.9502 17.6575 17.6575 18.0635 18.0635 19.5599 19.5599 20.7371 20.7371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6508 0.2255 ( 1621 PWs) bands (ev): -44.6296 -44.6296 -20.5448 -20.5448 -18.1343 -18.1343 -18.0208 -18.0208 5.8886 5.8886 7.8682 7.8682 10.6837 10.6837 12.0497 12.0497 13.3560 13.3560 13.9635 13.9635 14.1624 14.1624 17.3422 17.3422 18.3455 18.3455 19.6626 19.6626 20.1792 20.1792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6508 0.4259 ( 1616 PWs) bands (ev): -44.6330 -44.6330 -20.5369 -20.5369 -18.1434 -18.1434 -17.9860 -17.9860 6.4885 6.4885 6.7054 6.7054 10.6377 10.6377 11.9862 11.9862 13.4384 13.4384 13.8064 13.8064 15.2244 15.2244 18.0350 18.0350 18.3154 18.3154 19.8304 19.8304 20.6539 20.6540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6508-1.3780 ( 1621 PWs) bands (ev): -44.6373 -44.6373 -20.5243 -20.5243 -18.1244 -18.1244 -17.9752 -17.9752 5.3816 5.3816 7.7064 7.7064 10.0156 10.0156 12.8350 12.8350 13.5724 13.5724 13.7332 13.7332 15.5161 15.5161 17.7492 17.7492 19.0620 19.0620 19.4887 19.4887 20.6736 20.6736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6508-1.1775 ( 1619 PWs) bands (ev): -44.6406 -44.6406 -20.5121 -20.5121 -18.0820 -18.0820 -17.9952 -17.9952 4.6942 4.6942 8.0434 8.0434 10.6158 10.6158 13.1478 13.1478 13.5975 13.5975 14.0148 14.0148 15.0020 15.0020 17.2624 17.2624 18.2494 18.2494 19.7564 19.7564 20.8921 20.8921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6508-0.9771 ( 1619 PWs) bands (ev): -44.6416 -44.6416 -20.5079 -20.5079 -18.0480 -18.0480 -18.0223 -18.0223 4.5001 4.5001 7.9877 7.9877 11.6181 11.6181 12.4471 12.4471 13.8994 13.8994 14.0452 14.0452 14.5784 14.5784 17.0647 17.0647 18.0040 18.0040 20.1321 20.1321 21.2020 21.2020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6508-0.7767 ( 1623 PWs) bands (ev): -44.6400 -44.6400 -20.5147 -20.5147 -18.0941 -18.0941 -17.9875 -17.9875 4.8220 4.8220 8.0433 8.0433 10.3225 10.3225 13.1572 13.1572 13.6136 13.6136 13.9563 13.9563 15.1785 15.1785 17.3519 17.3519 18.4575 18.4575 19.6140 19.6140 20.7510 20.7510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6508-0.5762 ( 1624 PWs) bands (ev): -44.6364 -44.6364 -20.5277 -20.5277 -18.1318 -18.1318 -17.9751 -17.9751 5.6229 5.6229 7.4767 7.4767 10.1098 10.1098 12.6560 12.6560 13.5305 13.5305 13.6830 13.6830 15.5275 15.5275 17.9085 17.9085 19.0001 19.0001 19.5585 19.5585 20.7368 20.7368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5062-0.2505 ( 1622 PWs) bands (ev): -44.6349 -44.6349 -20.5295 -20.5295 -18.1200 -18.1200 -17.9955 -17.9955 4.9779 4.9779 8.3955 8.3955 11.0148 11.0148 12.0306 12.0306 13.4143 13.4143 14.0011 14.0011 14.2996 14.2996 18.1778 18.1778 18.5138 18.5138 20.1335 20.1335 20.1946 20.1946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5062-0.0501 ( 1621 PWs) bands (ev): -44.6350 -44.6350 -20.5265 -20.5265 -18.0757 -18.0757 -18.0397 -18.0397 4.5519 4.5519 9.5143 9.5143 10.8338 10.8338 12.0986 12.0986 13.1658 13.1658 13.7520 13.7520 13.9561 13.9561 18.5388 18.5388 18.6673 18.6673 19.7911 19.7911 20.5907 20.5907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5062 0.1503 ( 1622 PWs) bands (ev): -44.6349 -44.6349 -20.5276 -20.5276 -18.0987 -18.0987 -18.0167 -18.0167 4.6956 4.6956 9.0544 9.0544 10.8455 10.8455 12.3242 12.3242 13.1044 13.1044 13.9458 13.9458 14.0244 14.0244 18.3707 18.3707 18.5194 18.5194 19.9062 19.9062 20.3259 20.3259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5062 0.3508 ( 1620 PWs) bands (ev): -44.6348 -44.6348 -20.5315 -20.5315 -18.1357 -18.1357 -17.9801 -17.9801 5.3885 5.3885 7.7255 7.7255 11.0512 11.0512 11.8619 11.8619 13.4874 13.4874 13.8298 13.8298 14.8805 14.8805 18.1505 18.1505 18.8008 18.8008 20.0015 20.0015 20.0955 20.0955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5062 0.5512 ( 1623 PWs) bands (ev): -44.6347 -44.6347 -20.5333 -20.5333 -18.1449 -18.1449 -17.9728 -17.9728 6.4981 6.4981 6.5932 6.5932 10.1909 10.1909 12.5474 12.5474 13.4837 13.4837 13.6079 13.6079 15.4996 15.4996 18.1060 18.1060 19.2975 19.2975 19.5796 19.5796 20.2193 20.2193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5062-1.2527 ( 1619 PWs) bands (ev): -44.6347 -44.6347 -20.5311 -20.5311 -18.1222 -18.1222 -17.9984 -17.9984 5.8030 5.8030 7.6136 7.6136 9.7871 9.7871 12.9329 12.9329 13.4351 13.4351 13.8979 13.8979 15.2450 15.2450 17.4568 17.4568 18.0594 18.0594 19.3413 19.3413 20.5029 20.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5062-1.0523 ( 1615 PWs) bands (ev): -44.6346 -44.6346 -20.5287 -20.5287 -18.0774 -18.0774 -18.0451 -18.0451 5.4576 5.4576 7.8489 7.8489 10.9302 10.9302 11.8769 11.8769 13.8140 13.8140 14.0168 14.0168 14.7254 14.7254 16.7414 16.7414 17.5915 17.5915 19.2489 19.2489 21.6262 21.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5062-0.8518 ( 1618 PWs) bands (ev): -44.6347 -44.6347 -20.5297 -20.5297 -18.1013 -18.1013 -18.0206 -18.0206 5.5738 5.5738 7.8200 7.8200 10.2015 10.2015 12.5956 12.5956 13.5524 13.5524 14.0072 14.0072 14.9611 14.9611 17.0110 17.0110 17.7355 17.7355 19.3029 19.3029 20.9221 20.9221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5062-0.6514 ( 1623 PWs) bands (ev): -44.6347 -44.6347 -20.5326 -20.5326 -18.1373 -18.1373 -17.9819 -17.9819 6.1396 6.1396 7.1289 7.1289 9.8353 9.8353 12.8208 12.8208 13.4691 13.4691 13.7537 13.7537 15.4477 15.4477 17.8613 17.8613 18.6534 18.6534 19.3971 19.3971 20.4980 20.4980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5062-0.4510 ( 1613 PWs) bands (ev): -44.6346 -44.6346 -20.5328 -20.5328 -18.1443 -18.1443 -17.9722 -17.9722 5.9097 5.9097 7.1122 7.1122 10.6643 10.6643 12.1616 12.1616 13.4939 13.4939 13.6310 13.6310 15.3269 15.3269 18.1837 18.1837 19.3531 19.3531 19.8080 19.8080 19.8461 19.8461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3617-0.1253 ( 1621 PWs) bands (ev): -44.6414 -44.6414 -20.5072 -20.5072 -18.0643 -18.0643 -18.0007 -18.0007 3.8006 3.8006 9.9069 9.9069 10.8518 10.8518 12.5030 12.5030 13.0897 13.0897 14.1171 14.1171 14.4955 14.4955 18.3181 18.3181 18.5510 18.5510 19.8574 19.8574 20.2135 20.2136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3617 0.0752 ( 1625 PWs) bands (ev): -44.6418 -44.6418 -20.5057 -20.5057 -18.0515 -18.0515 -18.0109 -18.0109 3.7263 3.7263 10.0573 10.0573 11.0354 11.0354 12.1294 12.1294 13.2442 13.2442 14.0099 14.0099 14.5334 14.5334 18.3572 18.3572 18.9010 18.9010 19.6939 19.6939 20.2633 20.2633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3617 0.2756 ( 1625 PWs) bands (ev): -44.6395 -44.6395 -20.5154 -20.5154 -18.1017 -18.1017 -17.9783 -17.9783 4.2384 4.2384 9.0036 9.0036 10.9777 10.9777 12.3516 12.3516 13.5543 13.5543 14.1111 14.1111 14.4870 14.4870 17.8676 17.8676 18.4229 18.4229 19.9860 19.9860 20.3717 20.3717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3617 0.4760 ( 1622 PWs) bands (ev): -44.6353 -44.6353 -20.5300 -20.5300 -18.1360 -18.1360 -17.9753 -17.9753 5.2679 5.2679 7.8183 7.8183 10.8335 10.8335 12.1947 12.1947 13.5285 13.5285 13.7759 13.7759 14.9087 14.9087 18.0601 18.0601 18.9461 18.9461 19.6680 19.6680 20.2532 20.2532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3617 0.6765 ( 1622 PWs) bands (ev): -44.6312 -44.6312 -20.5419 -20.5419 -18.1424 -18.1424 -18.0020 -18.0020 6.6002 6.6002 6.9844 6.9844 9.9325 9.9325 12.8263 12.8263 13.3803 13.3803 13.7325 13.7325 14.7958 14.7958 17.8084 17.8084 18.2713 18.2713 19.1708 19.1708 20.0845 20.0845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3617-1.1274 ( 1622 PWs) bands (ev): -44.6285 -44.6285 -20.5478 -20.5478 -18.1233 -18.1233 -18.0436 -18.0436 6.5212 6.5212 7.5326 7.5326 10.1319 10.1319 12.2526 12.2526 13.4310 13.4310 13.7382 13.7382 14.5869 14.5869 17.0156 17.0156 17.4100 17.4100 18.6566 18.6566 21.1550 21.1550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3617-0.9270 ( 1624 PWs) bands (ev): -44.6282 -44.6282 -20.5484 -20.5484 -18.1174 -18.1174 -18.0522 -18.0522 6.4705 6.4705 7.6019 7.6019 10.4449 10.4449 11.8315 11.8315 13.5363 13.5363 13.7333 13.7333 14.5577 14.5577 16.9184 16.9184 17.2664 17.2664 18.6033 18.6033 21.6493 21.6493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3617-0.7266 ( 1623 PWs) bands (ev): -44.6303 -44.6303 -20.5440 -20.5440 -18.1396 -18.1396 -18.0120 -18.0120 6.8048 6.8048 6.9461 6.9461 9.8230 9.8230 12.9366 12.9366 13.2975 13.2975 13.7095 13.7095 14.7375 14.7375 17.5962 17.5962 18.0225 18.0225 18.9951 18.9951 20.1722 20.1722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3617-0.5261 ( 1619 PWs) bands (ev): -44.6342 -44.6342 -20.5335 -20.5335 -18.1403 -18.1403 -17.9795 -17.9795 5.5877 5.5877 7.5735 7.5735 10.5883 10.5883 12.3565 12.3565 13.4788 13.4788 13.7613 13.7613 14.9204 14.9204 18.0837 18.0837 18.9371 18.9371 19.6005 19.6005 20.3340 20.3340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3617-0.3257 ( 1625 PWs) bands (ev): -44.6386 -44.6386 -20.5189 -20.5189 -18.1124 -18.1124 -17.9745 -17.9745 4.4519 4.4519 8.6813 8.6813 11.0792 11.0792 12.1742 12.1742 13.6399 13.6399 14.0102 14.0102 14.6000 14.6000 17.8656 17.8656 18.5139 18.5139 19.9093 19.9093 20.3859 20.3859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2171-0.0000 ( 1621 PWs) bands (ev): -44.6479 -44.6479 -20.4864 -20.4864 -18.0293 -18.0293 -17.9837 -17.9837 3.0761 3.0761 10.1243 10.1243 11.5748 11.5748 12.3689 12.3689 13.1864 13.1864 14.4542 14.4542 15.0027 15.0027 18.3201 18.3201 19.4189 19.4189 19.7112 19.7112 19.8741 19.8741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2171 0.2004 ( 1613 PWs) bands (ev): -44.6452 -44.6452 -20.4950 -20.4950 -18.0569 -18.0569 -17.9759 -17.9759 3.3783 3.3783 10.3694 10.3694 10.3934 10.3934 12.9584 12.9584 13.5647 13.5647 14.0555 14.0555 14.8610 14.8610 17.9536 17.9536 18.2286 18.2286 20.1586 20.1586 20.5653 20.5653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2171 0.4009 ( 1622 PWs) bands (ev): -44.6389 -44.6389 -20.5167 -20.5167 -18.1009 -18.1009 -17.9830 -17.9830 4.2448 4.2448 9.1232 9.1232 10.8962 10.8962 12.4936 12.4936 13.3086 13.3086 14.1135 14.1135 14.4552 14.4552 17.9794 17.9794 18.4439 18.4439 19.8113 19.8113 20.4210 20.4210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2171 0.6013 ( 1615 PWs) bands (ev): -44.6308 -44.6308 -20.5410 -20.5410 -18.1336 -18.1336 -18.0108 -18.0108 5.5377 5.5377 8.2108 8.2108 10.3969 10.3969 12.7963 12.7963 12.9066 12.9066 13.8389 13.8389 14.2444 14.2444 18.2327 18.2327 18.5930 18.5930 19.3143 19.3143 20.2529 20.2529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2171 0.8017 ( 1622 PWs) bands (ev): -44.6246 -44.6246 -20.5589 -20.5589 -18.1473 -18.1473 -18.0446 -18.0446 6.8452 6.8452 7.6615 7.6615 9.9202 9.9202 12.8630 12.8630 12.9188 12.9188 13.6072 13.6072 13.7329 13.7329 17.7119 17.7119 17.9741 17.9741 18.6677 18.6677 20.4667 20.4667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2171-1.0022 ( 1632 PWs) bands (ev): -44.6224 -44.6224 -20.5653 -20.5653 -18.1485 -18.1485 -18.0612 -18.0612 7.3188 7.3188 7.4790 7.4790 10.5994 10.5994 11.4898 11.4898 13.1744 13.1744 13.2843 13.2843 13.9530 13.9530 17.4086 17.4086 17.6356 17.6356 18.4733 18.4733 21.6421 21.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452 0.2505 ( 1620 PWs) bands (ev): -44.6439 -44.6439 -20.5003 -20.5003 -18.0693 -18.0693 -17.9762 -17.9762 3.6932 3.6932 9.3216 9.3216 11.0215 11.0215 12.6999 12.6999 13.8508 13.8508 14.0256 14.0256 14.8352 14.8352 17.6296 17.6296 18.2802 18.2802 20.1529 20.1529 20.4112 20.4112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452 0.4510 ( 1624 PWs) bands (ev): -44.6369 -44.6369 -20.5234 -20.5234 -18.1113 -18.1113 -17.9890 -17.9890 4.6669 4.6669 8.6152 8.6152 11.0629 11.0629 12.0965 12.0965 13.4664 13.4664 13.9987 13.9987 14.4249 14.4249 18.0627 18.0627 18.5926 18.5926 19.9759 19.9759 20.2838 20.2838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452 0.6514 ( 1619 PWs) bands (ev): -44.6290 -44.6290 -20.5465 -20.5465 -18.1390 -18.1390 -18.0197 -18.0197 6.0051 6.0051 7.8093 7.8093 10.4661 10.4661 12.2853 12.2853 13.3431 13.3431 13.8714 13.8714 14.1350 14.1350 17.6386 17.6386 18.3381 18.3381 19.3741 19.3741 20.3481 20.3482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452 0.8518 ( 1629 PWs) bands (ev): -44.6237 -44.6237 -20.5617 -20.5617 -18.1482 -18.1482 -18.0511 -18.0511 6.9897 6.9897 7.5913 7.5913 10.1195 10.1195 12.3654 12.3654 12.9019 12.9019 13.8229 13.8229 13.9250 13.9250 16.7990 16.7990 17.8194 17.8194 19.2220 19.2220 20.6075 20.6075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452 1.0523 ( 1626 PWs) bands (ev): -44.6225 -44.6225 -20.5648 -20.5648 -18.1485 -18.1485 -18.0596 -18.0596 6.9833 6.9833 7.8021 7.8021 10.3498 10.3498 11.7414 11.7414 13.2135 13.2135 13.5917 13.5917 13.9008 13.9008 16.7334 16.7334 17.5599 17.5599 19.3205 19.3205 21.0479 21.0479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452-0.7516 ( 1625 PWs) bands (ev): -44.6260 -44.6260 -20.5555 -20.5555 -18.1456 -18.1456 -18.0368 -18.0368 6.6595 6.6595 7.5523 7.5523 10.1629 10.1629 12.5663 12.5663 13.0045 13.0045 13.8242 13.8242 14.0912 14.0912 17.0883 17.0883 18.1335 18.1335 19.1437 19.1437 20.3764 20.3764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452-0.5512 ( 1618 PWs) bands (ev): -44.6328 -44.6328 -20.5355 -20.5355 -18.1275 -18.1275 -18.0030 -18.0030 5.3088 5.3088 8.1837 8.1837 10.8683 10.8683 12.0636 12.0636 13.3945 13.3945 14.0189 14.0189 14.1686 14.1686 18.1796 18.1796 18.3882 18.3882 19.9623 19.9623 20.3665 20.3665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452-0.3508 ( 1616 PWs) bands (ev): -44.6406 -44.6406 -20.5111 -20.5111 -18.0912 -18.0912 -17.9797 -17.9797 4.1205 4.1205 9.0370 9.0370 10.9775 10.9775 12.4061 12.4061 13.6679 13.6679 14.0631 14.0631 14.6143 14.6143 17.7746 17.7746 18.4355 18.4355 20.0147 20.0147 20.4057 20.4057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452-0.1503 ( 1622 PWs) bands (ev): -44.6464 -44.6464 -20.4922 -20.4922 -18.0485 -18.0485 -17.9783 -17.9783 3.4001 3.4001 9.3908 9.3908 11.4000 11.4000 12.8837 12.8837 13.5622 13.5622 14.0746 14.0746 15.0519 15.0519 17.8182 17.8182 18.3659 18.3659 19.8222 19.8222 20.4479 20.4479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1452 0.0501 ( 1626 PWs) bands (ev): -44.6477 -44.6477 -20.4879 -20.4879 -18.0339 -18.0339 -17.9830 -17.9830 3.2512 3.2512 9.3700 9.3700 12.0026 12.0026 12.6369 12.6369 13.3311 13.3311 14.1242 14.1242 15.1294 15.1294 18.0471 18.0471 18.7294 18.7294 19.4250 19.4250 20.4654 20.4654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0006 0.3758 ( 1623 PWs) bands (ev): -44.6413 -44.6413 -20.5084 -20.5084 -18.0665 -18.0665 -18.0022 -18.0022 4.0842 4.0842 8.9571 8.9571 11.1905 11.1905 12.8489 12.8489 13.3586 13.3586 13.7880 13.7880 14.4993 14.4993 17.9879 17.9879 18.4364 18.4364 19.5880 19.5880 20.8145 20.8145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0006 0.5762 ( 1621 PWs) bands (ev): -44.6310 -44.6310 -20.5393 -20.5393 -18.1110 -18.1110 -18.0344 -18.0344 5.3045 5.3045 8.6581 8.6581 10.6269 10.6269 12.3805 12.3805 13.2636 13.2636 13.5301 13.5301 14.0284 14.0284 17.7257 17.7257 18.3152 18.3152 19.6845 19.6845 20.4206 20.4206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0006 0.7767 ( 1616 PWs) bands (ev): -44.6222 -44.6222 -20.5648 -20.5648 -18.1524 -18.1524 -18.0546 -18.0546 6.6296 6.6296 8.2581 8.2581 10.0308 10.0308 12.1187 12.1187 12.8126 12.8126 13.6635 13.6635 14.2240 14.2240 16.7694 16.7694 18.2257 18.2257 19.2221 19.2221 19.9617 19.9617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0006 0.9771 ( 1629 PWs) bands (ev): -44.6186 -44.6186 -20.5761 -20.5761 -18.1714 -18.1714 -18.0623 -18.0623 7.0776 7.0776 8.6255 8.6255 10.0047 10.0047 10.9198 10.9198 13.1945 13.1945 13.6586 13.6586 14.0340 14.0340 16.5777 16.5777 18.1147 18.1147 19.5785 19.5785 20.3329 20.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0006 1.1775 ( 1621 PWs) bands (ev): -44.6208 -44.6208 -20.5692 -20.5692 -18.1598 -18.1598 -18.0577 -18.0577 6.8542 6.8542 8.2937 8.2937 9.9465 9.9465 11.8009 11.8009 12.9311 12.9311 13.6485 13.6485 14.2052 14.2052 16.6756 16.6756 18.1910 18.1910 19.3198 19.3198 19.8743 19.8743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0006-0.6264 ( 1621 PWs) bands (ev): -44.6285 -44.6285 -20.5466 -20.5466 -18.1226 -18.1226 -18.0406 -18.0406 5.6516 5.6516 8.5213 8.5213 10.4668 10.4668 12.3852 12.3852 13.0921 13.0921 13.5528 13.5528 14.0907 14.0907 17.4395 17.4395 18.2928 18.2928 19.5261 19.5261 20.2522 20.2522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0006-0.4259 ( 1626 PWs) bands (ev): -44.6389 -44.6389 -20.5160 -20.5160 -18.0767 -18.0767 -18.0111 -18.0111 4.3546 4.3546 8.9464 8.9464 11.0348 11.0348 12.7138 12.7138 13.2673 13.2673 13.7780 13.7780 14.2635 14.2635 18.0757 18.0757 18.4031 18.4031 19.7150 19.7150 20.8673 20.8673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0006-0.2255 ( 1619 PWs) bands (ev): -44.6476 -44.6476 -20.4889 -20.4889 -18.0429 -18.0429 -17.9760 -17.9760 3.4513 3.4513 8.7900 8.7900 11.8516 11.8516 13.0458 13.0458 13.7335 13.7335 13.9320 13.9320 15.3032 15.3032 17.6502 17.6502 18.4203 18.4203 19.3039 19.3039 20.4465 20.4465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0006-0.0251 ( 1626 PWs) bands (ev): -44.6517 -44.6517 -20.4765 -20.4765 -18.0295 -18.0295 -17.9573 -17.9573 3.0849 3.0849 8.5850 8.5850 12.7312 12.7312 13.2158 13.2158 13.6180 13.6180 13.9352 13.9352 16.0566 16.0566 17.8617 17.8617 18.3555 18.3555 18.7776 18.7776 20.1674 20.1674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3471 0.3471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0006 0.1754 ( 1623 PWs) bands (ev): -44.6492 -44.6492 -20.4841 -20.4841 -18.0376 -18.0376 -17.9690 -17.9690 3.3061 3.3061 8.7166 8.7166 12.1110 12.1110 13.0925 13.0925 13.7983 13.7983 13.9334 13.9334 15.5766 15.5766 17.6137 17.6137 18.4229 18.4229 19.1870 19.1870 20.2920 20.2920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1439 0.5011 ( 1622 PWs) bands (ev): -44.6349 -44.6349 -20.5275 -20.5275 -18.0699 -18.0699 -18.0491 -18.0491 4.9158 4.9158 8.6302 8.6302 11.0234 11.0234 12.4279 12.4279 13.3885 13.3885 13.7634 13.7634 13.8538 13.8538 17.5698 17.5698 18.0043 18.0043 19.8310 19.8310 21.2497 21.2498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1439 0.7015 ( 1621 PWs) bands (ev): -44.6244 -44.6244 -20.5586 -20.5586 -18.1355 -18.1355 -18.0581 -18.0581 6.2522 6.2522 8.4251 8.4251 10.2213 10.2213 12.1798 12.1798 12.9698 12.9698 13.7855 13.7855 13.9272 13.9272 16.7463 16.7463 17.7400 17.7400 19.5753 19.5753 20.8951 20.8951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1439 0.9019 ( 1626 PWs) bands (ev): -44.6180 -44.6180 -20.5775 -20.5775 -18.1745 -18.1745 -18.0626 -18.0626 7.0576 7.0576 8.9636 8.9636 9.7926 9.7926 10.6691 10.6691 13.3351 13.3351 13.8303 13.8303 14.0043 14.0043 16.3716 16.3716 18.2385 18.2385 19.6081 19.6081 20.2673 20.2673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1439-0.3006 ( 1621 PWs) bands (ev): -44.6455 -44.6455 -20.4959 -20.4959 -18.0397 -18.0397 -17.9990 -17.9990 3.8693 3.8693 8.3230 8.3230 12.0143 12.0143 13.1022 13.1022 13.5401 13.5401 13.7250 13.7250 14.9444 14.9444 17.6576 17.6576 18.0828 18.0828 19.5701 19.5701 21.4281 21.4281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1439-0.1002 ( 1624 PWs) bands (ev): -44.6521 -44.6521 -20.4762 -20.4762 -18.0322 -18.0322 -17.9540 -17.9540 3.3072 3.3072 7.9454 7.9454 12.7001 12.7001 13.7239 13.7239 13.8743 13.8743 13.9330 13.9330 16.2182 16.2182 17.7154 17.7154 17.7894 17.7894 18.4035 18.4035 20.4889 20.4889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2885 0.6264 ( 1625 PWs) bands (ev): -44.6286 -44.6286 -20.5473 -20.5473 -18.1231 -18.1231 -18.0424 -18.0424 6.0749 6.0749 7.9541 7.9541 10.4014 10.4014 12.3034 12.3034 13.1095 13.1095 13.9510 13.9510 14.3221 14.3221 16.7442 16.7442 17.6108 17.6108 19.4293 19.4293 20.9755 20.9755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2885 0.8268 ( 1627 PWs) bands (ev): -44.6209 -44.6209 -20.5693 -20.5693 -18.1599 -18.1599 -18.0580 -18.0580 6.9991 6.9991 8.0759 8.0759 10.0199 10.0199 11.7880 11.7880 13.0563 13.0563 13.6617 13.6617 14.0838 14.0838 16.5328 16.5328 18.0528 18.0528 19.4657 19.4657 19.9906 19.9906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2885 1.0272 ( 1626 PWs) bands (ev): -44.6185 -44.6185 -20.5760 -20.5760 -18.1714 -18.1714 -18.0620 -18.0620 6.9451 6.9451 9.0197 9.0197 9.6785 9.6785 10.9778 10.9778 12.9786 12.9786 13.6688 13.6688 14.2893 14.2893 16.7173 16.7173 18.2562 18.2562 19.4498 19.4498 19.9939 19.9939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2885 1.2277 ( 1629 PWs) bands (ev): -44.6224 -44.6224 -20.5651 -20.5651 -18.1526 -18.1526 -18.0552 -18.0552 6.9245 6.9245 7.8526 7.8526 10.1234 10.1234 12.0807 12.0807 12.9836 12.9836 13.7961 13.7961 14.0334 14.0334 16.4536 16.4536 17.9256 17.9256 19.4573 19.4573 20.2244 20.2244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2885 1.4281 ( 1624 PWs) bands (ev): -44.6310 -44.6310 -20.5402 -20.5402 -18.1118 -18.1118 -18.0364 -18.0364 5.7430 5.7430 8.0556 8.0556 10.4652 10.4652 12.3106 12.3106 13.2832 13.2832 13.9425 13.9425 14.3945 14.3945 17.0202 17.0202 17.5962 17.5962 19.4297 19.4297 21.0914 21.0914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2885-0.3758 ( 1617 PWs) bands (ev): -44.6411 -44.6411 -20.5100 -20.5100 -18.0696 -18.0696 -18.0041 -18.0041 4.5975 4.5975 8.0233 8.0233 10.9603 10.9603 12.9814 12.9814 13.6597 13.6597 14.0613 14.0613 14.8241 14.8241 17.1789 17.1789 18.1105 18.1105 19.9165 19.9165 21.0328 21.0328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2885-0.1754 ( 1619 PWs) bands (ev): -44.6489 -44.6489 -20.4864 -20.4864 -18.0436 -18.0436 -17.9699 -17.9699 3.8792 3.8792 7.5561 7.5561 12.0222 12.0222 13.6489 13.6489 13.8577 13.8577 14.2847 14.2847 15.6377 15.6377 16.9611 16.9611 18.0566 18.0566 19.1161 19.1161 20.8211 20.8211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2885 0.0251 ( 1618 PWs) bands (ev): -44.6513 -44.6513 -20.4791 -20.4791 -18.0364 -18.0364 -17.9580 -17.9580 3.6757 3.6757 7.3825 7.3825 12.5517 12.5517 13.7411 13.7411 14.0869 14.0869 14.2118 14.2118 16.0374 16.0374 17.1208 17.1208 17.5358 17.5358 18.8201 18.8201 21.0587 21.0587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6856 0.6856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2885 0.2255 ( 1620 PWs) bands (ev): -44.6474 -44.6474 -20.4911 -20.4911 -18.0483 -18.0483 -17.9773 -17.9773 4.0130 4.0130 7.6626 7.6626 11.7509 11.7509 13.5558 13.5558 13.7908 13.7908 14.2338 14.2338 15.4388 15.4388 16.9956 16.9956 18.1189 18.1189 19.3775 19.3775 20.7947 20.7948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2885 0.4259 ( 1623 PWs) bands (ev): -44.6387 -44.6387 -20.5175 -20.5175 -18.0790 -18.0790 -18.0133 -18.0133 4.8487 4.8487 8.1086 8.1086 10.7632 10.7632 12.7510 12.7510 13.6214 13.6214 14.0136 14.0136 14.6531 14.6531 17.2233 17.2233 18.0450 18.0450 19.8126 19.8126 21.0455 21.0455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7234-0.2505 ( 1625 PWs) bands (ev): -44.6260 -44.6260 -20.5555 -20.5555 -18.1456 -18.1456 -18.0368 -18.0368 6.6596 6.6596 7.5523 7.5523 10.1628 10.1628 12.5663 12.5663 13.0045 13.0045 13.8243 13.8243 14.0911 14.0911 17.0884 17.0884 18.1335 18.1335 19.1436 19.1436 20.3765 20.3765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7234-0.0501 ( 1622 PWs) bands (ev): -44.6224 -44.6224 -20.5641 -20.5641 -18.1484 -18.1484 -18.0576 -18.0576 6.2690 6.2690 9.0483 9.0483 9.8683 9.8683 11.5992 11.5992 12.8586 12.8586 13.6062 13.6062 14.2818 14.2818 17.6193 17.6193 18.4377 18.4377 18.9591 18.9591 20.0264 20.0264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7234 0.1503 ( 1624 PWs) bands (ev): -44.6237 -44.6237 -20.5612 -20.5612 -18.1480 -18.1480 -18.0499 -18.0499 6.4052 6.4052 8.3380 8.3380 10.0634 10.0634 12.1989 12.1989 12.8682 12.8682 13.5720 13.5720 14.1796 14.1796 17.3172 17.3172 18.4140 18.4140 19.0201 19.0201 20.0373 20.0373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7234 0.3508 ( 1622 PWs) bands (ev): -44.6290 -44.6290 -20.5471 -20.5471 -18.1396 -18.1396 -18.0210 -18.0210 6.7243 6.7243 7.0999 7.0999 10.1050 10.1050 12.5532 12.5532 13.2157 13.2157 13.9348 13.9348 14.5708 14.5708 17.1415 17.1415 17.9081 17.9081 19.1871 19.1871 20.5553 20.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7234 0.5512 ( 1622 PWs) bands (ev): -44.6367 -44.6367 -20.5254 -20.5254 -18.1143 -18.1143 -17.9923 -17.9923 5.5310 5.5310 7.7191 7.7191 9.7551 9.7551 13.1459 13.1459 13.4977 13.4977 13.9187 13.9187 15.3594 15.3594 17.3616 17.3616 18.2561 18.2561 19.4689 19.4689 20.6304 20.6304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7234-1.2527 ( 1615 PWs) bands (ev): -44.6436 -44.6436 -20.5037 -20.5037 -18.0759 -18.0759 -17.9798 -17.9798 4.7042 4.7042 7.4780 7.4780 10.5887 10.5887 13.6073 13.6073 13.9156 13.9156 14.2106 14.2106 15.5262 15.5262 16.7821 16.7821 18.3246 18.3246 19.8899 19.8900 20.5587 20.5588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7234-1.0523 ( 1617 PWs) bands (ev): -44.6472 -44.6472 -20.4920 -20.4920 -18.0447 -18.0447 -17.9844 -17.9844 4.3364 4.3364 7.1416 7.1416 11.9984 11.9984 13.0096 13.0096 14.3340 14.3340 14.4712 14.4712 15.3732 15.3732 16.5398 16.5398 17.5793 17.5793 20.1917 20.1917 21.6647 21.6647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7234-0.8518 ( 1621 PWs) bands (ev): -44.6460 -44.6460 -20.4961 -20.4961 -18.0573 -18.0573 -17.9811 -17.9811 4.4601 4.4601 7.2636 7.2636 11.3121 11.3121 13.4278 13.4278 14.1310 14.1310 14.3999 14.3999 15.4557 15.4557 16.6095 16.6095 17.9113 17.9113 20.1151 20.1151 20.8244 20.8244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7234-0.6514 ( 1622 PWs) bands (ev): -44.6405 -44.6405 -20.5139 -20.5139 -18.0960 -18.0960 -17.9834 -17.9834 5.0633 5.0633 7.6944 7.6944 10.0050 10.0050 13.5242 13.5242 13.6573 13.6573 14.0207 14.0207 15.4992 15.4992 17.0689 17.0689 18.4558 18.4558 19.6415 19.6415 21.0224 21.0224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7234-0.4510 ( 1619 PWs) bands (ev): -44.6327 -44.6327 -20.5368 -20.5368 -18.1292 -18.1292 -18.0053 -18.0053 6.0985 6.0985 7.4514 7.4514 9.8864 9.8864 12.7496 12.7496 13.3687 13.3687 13.8957 13.8957 15.0868 15.0868 17.4526 17.4526 17.8808 17.8808 19.2437 19.2437 20.5024 20.5024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5788-0.1253 ( 1622 PWs) bands (ev): -44.6286 -44.6286 -20.5462 -20.5462 -18.1223 -18.1223 -18.0395 -18.0395 5.4132 5.4132 9.0764 9.0764 10.3359 10.3359 11.8536 11.8536 13.2093 13.2093 13.7280 13.7280 14.0718 14.0718 18.4465 18.4465 18.7923 18.7923 19.1238 19.1238 20.0939 20.0939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5788 0.0752 ( 1622 PWs) bands (ev): -44.6283 -44.6283 -20.5466 -20.5466 -18.1167 -18.1167 -18.0473 -18.0473 5.3410 5.3410 9.4816 9.4816 10.2855 10.2855 11.4580 11.4580 13.2975 13.2975 13.7320 13.7320 14.0507 14.0507 18.6170 18.6170 18.9474 18.9474 19.0789 19.0789 19.9663 19.9663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5788 0.2756 ( 1616 PWs) bands (ev): -44.6303 -44.6303 -20.5431 -20.5431 -18.1386 -18.1386 -18.0103 -18.0103 5.8343 5.8343 7.8656 7.8656 10.3500 10.3500 12.5775 12.5775 13.2527 13.2527 13.8194 13.8194 14.2502 14.2502 18.1121 18.1121 18.3714 18.3714 19.3192 19.3192 20.2663 20.2663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5788 0.4760 ( 1617 PWs) bands (ev): -44.6341 -44.6341 -20.5344 -20.5344 -18.1417 -18.1417 -17.9810 -17.9810 6.5407 6.5407 6.7801 6.7801 9.6959 9.6959 12.9800 12.9800 13.4935 13.4935 13.7090 13.7090 15.3864 15.3864 17.8011 17.8011 19.0368 19.0368 19.3034 19.3034 20.0720 20.0720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5788 0.6765 ( 1621 PWs) bands (ev): -44.6382 -44.6382 -20.5217 -20.5217 -18.1168 -18.1168 -17.9787 -17.9787 5.6316 5.6316 7.5334 7.5334 9.3401 9.3401 13.5119 13.5119 13.7452 13.7452 13.8718 13.8718 15.6961 15.6961 17.2086 17.2086 18.8341 18.8341 19.3065 19.3065 20.9970 20.9971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5788-1.1274 ( 1616 PWs) bands (ev): -44.6409 -44.6409 -20.5112 -20.5112 -18.0718 -18.0718 -18.0055 -18.0055 5.1456 5.1456 7.2759 7.2759 10.6832 10.6832 12.8233 12.8233 14.1551 14.1551 14.3378 14.3378 15.3663 15.3663 16.4239 16.4239 17.7421 17.7421 20.3184 20.3184 21.0565 21.0565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5788-0.9270 ( 1615 PWs) bands (ev): -44.6412 -44.6412 -20.5098 -20.5098 -18.0601 -18.0601 -18.0151 -18.0151 5.0913 5.0913 7.2170 7.2170 11.1227 11.1227 12.4456 12.4456 14.2931 14.2931 14.4224 14.4224 15.2620 15.2620 16.2630 16.2630 17.6159 17.6159 20.3418 20.3418 21.4364 21.4364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5788-0.7266 ( 1618 PWs) bands (ev): -44.6391 -44.6391 -20.5185 -20.5185 -18.1069 -18.1069 -17.9829 -17.9829 5.4701 5.4701 7.5166 7.5166 9.5574 9.5574 13.5122 13.5122 13.7796 13.7796 13.9946 13.9946 15.6525 15.6525 17.0142 17.0142 18.5152 18.5152 19.5170 19.5170 20.9103 20.9103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5788-0.5261 ( 1618 PWs) bands (ev): -44.6351 -44.6351 -20.5314 -20.5314 -18.1380 -18.1380 -17.9776 -17.9776 6.2748 6.2748 7.0412 7.0412 9.4873 9.4873 13.1591 13.1591 13.5415 13.5415 13.7128 13.7128 15.5532 15.5532 17.6917 17.6917 19.1564 19.1564 19.3357 19.3357 20.2160 20.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5788-0.3257 ( 1613 PWs) bands (ev): -44.6310 -44.6310 -20.5414 -20.5414 -18.1419 -18.1419 -18.0011 -18.0011 6.0369 6.0369 7.4984 7.4984 10.2619 10.2619 12.6102 12.6102 13.3567 13.3567 13.7950 13.7950 14.5267 14.5267 18.0373 18.0373 18.4021 18.4021 19.3539 19.3539 20.2024 20.2024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4343-0.0000 ( 1618 PWs) bands (ev): -44.6349 -44.6349 -20.5258 -20.5258 -18.0693 -18.0693 -18.0446 -18.0446 4.3983 4.3983 10.5906 10.5906 10.7836 10.7836 10.8349 10.8349 13.3666 13.3666 13.6657 13.6657 14.3453 14.3453 18.8834 18.8834 19.3728 19.3728 19.6698 19.6698 19.7963 19.7963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4343 0.2004 ( 1624 PWs) bands (ev): -44.6350 -44.6350 -20.5281 -20.5281 -18.1094 -18.1094 -18.0049 -18.0049 4.6909 4.6909 9.0177 9.0177 10.7547 10.7547 12.6522 12.6522 12.6991 12.6991 13.9576 13.9576 14.3669 14.3669 18.3669 18.3669 18.6541 18.6541 19.6205 19.6205 20.2864 20.2864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4343 0.4009 ( 1621 PWs) bands (ev): -44.6348 -44.6348 -20.5322 -20.5322 -18.1407 -18.1407 -17.9749 -17.9749 5.5277 5.5277 7.5857 7.5857 10.5202 10.5202 12.4643 12.4643 13.5435 13.5435 13.7037 13.7037 15.0069 15.0069 18.0133 18.0133 19.0782 19.0782 19.4988 19.4988 20.4969 20.4969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4343 0.6013 ( 1625 PWs) bands (ev): -44.6348 -44.6348 -20.5332 -20.5332 -18.1423 -18.1423 -17.9766 -17.9766 6.5655 6.5655 6.7384 6.7384 9.5621 9.5621 13.0933 13.0933 13.5926 13.5926 13.6585 13.6585 15.4728 15.4728 17.7276 17.7276 19.2285 19.2285 19.6960 19.6960 19.8577 19.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4343 0.8017 ( 1624 PWs) bands (ev): -44.6347 -44.6347 -20.5308 -20.5308 -18.1129 -18.1129 -18.0097 -18.0097 5.9671 5.9671 7.5047 7.5047 9.6265 9.6265 12.9924 12.9924 13.6503 13.6503 13.8713 13.8713 15.3430 15.3430 16.9600 16.9600 18.1922 18.1922 18.9375 18.9375 20.2360 20.2360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4343-1.0022 ( 1626 PWs) bands (ev): -44.6348 -44.6348 -20.5291 -20.5291 -18.0700 -18.0700 -18.0542 -18.0542 5.7688 5.7688 7.4569 7.4569 11.2776 11.2776 11.2921 11.2921 14.0221 14.0221 14.0613 14.0613 15.1862 15.1862 16.3370 16.3370 17.7777 17.7777 18.5387 18.5387 21.9884 21.9884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2897 0.1253 ( 1621 PWs) bands (ev): -44.6414 -44.6414 -20.5072 -20.5072 -18.0643 -18.0643 -18.0007 -18.0007 3.8006 3.8006 9.9069 9.9069 10.8518 10.8518 12.5030 12.5030 13.0897 13.0897 14.1171 14.1171 14.4955 14.4955 18.3181 18.3181 18.5510 18.5510 19.8574 19.8574 20.2135 20.2136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2897 0.3257 ( 1625 PWs) bands (ev): -44.6386 -44.6386 -20.5189 -20.5189 -18.1124 -18.1124 -17.9745 -17.9745 4.4519 4.4519 8.6813 8.6813 11.0792 11.0792 12.1742 12.1742 13.6399 13.6399 14.0102 14.0102 14.6000 14.6000 17.8656 17.8656 18.5139 18.5139 19.9093 19.9093 20.3859 20.3859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2897 0.5261 ( 1619 PWs) bands (ev): -44.6342 -44.6342 -20.5335 -20.5335 -18.1403 -18.1403 -17.9795 -17.9795 5.5877 5.5877 7.5735 7.5735 10.5883 10.5883 12.3565 12.3565 13.4788 13.4788 13.7613 13.7613 14.9204 14.9204 18.0837 18.0837 18.9371 18.9371 19.6005 19.6005 20.3340 20.3340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2897 0.7266 ( 1623 PWs) bands (ev): -44.6303 -44.6303 -20.5440 -20.5440 -18.1396 -18.1396 -18.0120 -18.0120 6.8048 6.8048 6.9461 6.9461 9.8230 9.8230 12.9366 12.9366 13.2975 13.2975 13.7095 13.7095 14.7375 14.7375 17.5962 17.5962 18.0225 18.0225 18.9951 18.9951 20.1722 20.1722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2897 0.9270 ( 1624 PWs) bands (ev): -44.6282 -44.6282 -20.5484 -20.5484 -18.1174 -18.1174 -18.0522 -18.0522 6.4705 6.4705 7.6019 7.6019 10.4449 10.4449 11.8315 11.8315 13.5363 13.5363 13.7333 13.7333 14.5577 14.5577 16.9184 16.9184 17.2664 17.2664 18.6033 18.6033 21.6493 21.6493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2897-0.8769 ( 1622 PWs) bands (ev): -44.6285 -44.6285 -20.5478 -20.5478 -18.1233 -18.1233 -18.0436 -18.0436 6.5212 6.5212 7.5326 7.5326 10.1319 10.1319 12.2526 12.2526 13.4310 13.4310 13.7382 13.7382 14.5869 14.5869 17.0156 17.0156 17.4100 17.4100 18.6566 18.6566 21.1550 21.1550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2897-0.6765 ( 1622 PWs) bands (ev): -44.6312 -44.6312 -20.5419 -20.5419 -18.1424 -18.1424 -18.0020 -18.0020 6.6002 6.6002 6.9844 6.9844 9.9325 9.9325 12.8263 12.8263 13.3803 13.3803 13.7325 13.7325 14.7958 14.7958 17.8084 17.8084 18.2713 18.2713 19.1708 19.1708 20.0845 20.0845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2897-0.4760 ( 1622 PWs) bands (ev): -44.6353 -44.6353 -20.5300 -20.5300 -18.1360 -18.1360 -17.9753 -17.9753 5.2679 5.2679 7.8183 7.8183 10.8335 10.8335 12.1947 12.1947 13.5285 13.5285 13.7759 13.7759 14.9087 14.9087 18.0601 18.0601 18.9461 18.9461 19.6680 19.6680 20.2532 20.2532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2897-0.2756 ( 1625 PWs) bands (ev): -44.6395 -44.6395 -20.5154 -20.5154 -18.1017 -18.1017 -17.9783 -17.9783 4.2384 4.2384 9.0036 9.0036 10.9777 10.9777 12.3516 12.3516 13.5543 13.5543 14.1111 14.1111 14.4870 14.4870 17.8676 17.8676 18.4229 18.4229 19.9860 19.9860 20.3717 20.3717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2897-0.0752 ( 1625 PWs) bands (ev): -44.6418 -44.6418 -20.5057 -20.5057 -18.0515 -18.0515 -18.0109 -18.0109 3.7263 3.7263 10.0573 10.0573 11.0354 11.0354 12.1294 12.1294 13.2442 13.2442 14.0099 14.0099 14.5334 14.5334 18.3572 18.3572 18.9010 18.9010 19.6939 19.6939 20.2633 20.2633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178 0.3758 ( 1614 PWs) bands (ev): -44.6373 -44.6373 -20.5233 -20.5233 -18.1229 -18.1229 -17.9737 -17.9737 4.9433 4.9433 8.0594 8.0594 11.0316 11.0316 11.9421 11.9421 13.6327 13.6327 13.7836 13.7836 15.1186 15.1186 17.9157 17.9157 19.0784 19.0784 19.5541 19.5541 20.4936 20.4936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178 0.5762 ( 1616 PWs) bands (ev): -44.6330 -44.6330 -20.5367 -20.5367 -18.1431 -18.1431 -17.9857 -17.9857 6.1284 6.1284 7.0364 7.0364 11.0135 11.0135 11.6617 11.6617 13.4442 13.4442 13.8266 13.8266 15.0860 15.0860 18.1213 18.1213 18.3685 18.3685 20.1174 20.1174 20.6225 20.6225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178 0.7767 ( 1621 PWs) bands (ev): -44.6296 -44.6296 -20.5453 -20.5453 -18.1348 -18.1348 -18.0218 -18.0218 6.2884 6.2884 7.4674 7.4674 10.3612 10.3612 12.2769 12.2769 13.2284 13.2284 14.0291 14.0291 14.6149 14.6149 16.8836 16.8836 17.9792 17.9792 19.3716 19.3716 20.6688 20.6688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178 0.9771 ( 1623 PWs) bands (ev): -44.6280 -44.6280 -20.5481 -20.5481 -18.1135 -18.1135 -18.0558 -18.0558 5.9816 5.9816 8.1625 8.1625 10.6131 10.6131 11.9977 11.9977 13.2649 13.2649 13.8009 13.8009 14.1754 14.1754 16.8262 16.8262 17.3081 17.3081 19.5142 19.5142 21.5385 21.5385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178 1.1775 ( 1623 PWs) bands (ev): -44.6290 -44.6290 -20.5465 -20.5465 -18.1293 -18.1293 -18.0323 -18.0323 6.1672 6.1672 7.7411 7.7411 10.3438 10.3438 12.3537 12.3537 13.1315 13.1315 14.0035 14.0035 14.4605 14.4605 16.7719 16.7719 17.8018 17.8018 19.3783 19.3783 20.7854 20.7854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178-0.6264 ( 1616 PWs) bands (ev): -44.6320 -44.6320 -20.5394 -20.5394 -18.1436 -18.1436 -17.9930 -17.9930 6.4652 6.4652 6.8179 6.8179 10.7904 10.7904 11.8257 11.8257 13.4197 13.4197 13.9070 13.9070 14.9985 14.9985 17.7626 17.7626 18.3094 18.3094 19.8631 19.8631 20.5830 20.5830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178-0.4259 ( 1616 PWs) bands (ev): -44.6363 -44.6363 -20.5269 -20.5269 -18.1306 -18.1306 -17.9738 -17.9738 5.2054 5.2054 7.7936 7.7936 11.1709 11.1709 11.7280 11.7280 13.5711 13.5711 13.7313 13.7313 15.1802 15.1802 18.0456 18.0456 19.1354 19.1354 19.5824 19.5824 20.4586 20.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178-0.2255 ( 1623 PWs) bands (ev): -44.6401 -44.6401 -20.5132 -20.5132 -18.0916 -18.0916 -17.9855 -17.9855 4.3308 4.3308 8.7386 8.7386 10.9003 10.9003 12.5057 12.5057 13.7090 13.7090 13.8980 13.8980 14.6909 14.6909 17.7687 17.7687 18.6103 18.6103 19.6131 19.6131 20.5821 20.5821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178-0.0251 ( 1614 PWs) bands (ev): -44.6417 -44.6417 -20.5061 -20.5061 -18.0435 -18.0435 -18.0213 -18.0213 3.9771 3.9771 9.0157 9.0157 11.5826 11.5826 12.7605 12.7605 13.2878 13.2878 13.5916 13.5916 14.4387 14.4387 18.1737 18.1737 18.3377 18.3377 19.7039 19.7039 21.1602 21.1602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2178 0.1754 ( 1620 PWs) bands (ev): -44.6407 -44.6407 -20.5105 -20.5105 -18.0793 -18.0793 -17.9931 -17.9931 4.1904 4.1904 8.8745 8.8745 11.0083 11.0083 12.6844 12.6844 13.5894 13.5894 13.8437 13.8437 14.5750 14.5750 17.8601 17.8601 18.5139 18.5139 19.5801 19.5801 20.6835 20.6835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0732 0.5011 ( 1622 PWs) bands (ev): -44.6348 -44.6348 -20.5303 -20.5303 -18.1211 -18.1211 -17.9969 -17.9969 5.3293 5.3293 7.9776 7.9776 10.6213 10.6213 12.2048 12.2048 13.5730 13.5730 13.8447 13.8447 14.7508 14.7508 17.8727 17.8727 18.1649 18.1649 19.7409 19.7409 20.7245 20.7245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0732 0.7015 ( 1626 PWs) bands (ev): -44.6275 -44.6275 -20.5515 -20.5515 -18.1430 -18.1430 -18.0287 -18.0287 6.6350 6.6350 7.2697 7.2697 10.5372 10.5372 12.1176 12.1176 13.0904 13.0904 14.1906 14.1906 14.3365 14.3365 16.5996 16.5996 18.2530 18.2530 19.4664 19.4664 20.1667 20.1667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0732 0.9019 ( 1625 PWs) bands (ev): -44.6229 -44.6229 -20.5633 -20.5633 -18.1484 -18.1484 -18.0554 -18.0554 6.6219 6.6219 8.1458 8.1458 10.1192 10.1192 12.1330 12.1330 12.9426 12.9426 13.7632 13.7632 14.1074 14.1074 16.4999 16.4999 17.9735 17.9735 19.4520 19.4520 20.1970 20.1970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0732-0.3006 ( 1621 PWs) bands (ev): -44.6423 -44.6423 -20.5070 -20.5070 -18.0832 -18.0832 -17.9791 -17.9791 4.2995 4.2995 8.3999 8.3999 10.7517 10.7517 12.9588 12.9588 13.7700 13.7700 14.0252 14.0252 15.1180 15.1180 17.3949 17.3949 18.9037 18.9037 19.2626 19.2626 20.3509 20.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0732-0.1002 ( 1625 PWs) bands (ev): -44.6471 -44.6471 -20.4916 -20.4916 -18.0449 -18.0449 -17.9818 -17.9818 3.7495 3.7495 8.2464 8.2464 11.8663 11.8663 13.3901 13.3901 13.6277 13.6277 13.8973 13.8973 15.2546 15.2546 17.4717 17.4717 18.2783 18.2783 19.2198 19.2198 20.7698 20.7698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0713 0.6264 ( 1625 PWs) bands (ev): -44.6286 -44.6286 -20.5473 -20.5473 -18.1231 -18.1231 -18.0424 -18.0424 6.0749 6.0749 7.9541 7.9541 10.4014 10.4014 12.3034 12.3034 13.1095 13.1095 13.9510 13.9510 14.3221 14.3221 16.7442 16.7442 17.6108 17.6108 19.4293 19.4293 20.9755 20.9755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0713 0.8268 ( 1627 PWs) bands (ev): -44.6209 -44.6209 -20.5693 -20.5693 -18.1599 -18.1599 -18.0580 -18.0580 6.9991 6.9991 8.0759 8.0759 10.0199 10.0199 11.7880 11.7880 13.0563 13.0563 13.6617 13.6617 14.0838 14.0838 16.5328 16.5328 18.0528 18.0528 19.4657 19.4657 19.9906 19.9906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0713 1.0272 ( 1626 PWs) bands (ev): -44.6185 -44.6185 -20.5760 -20.5760 -18.1714 -18.1714 -18.0620 -18.0620 6.9451 6.9451 9.0197 9.0197 9.6785 9.6785 10.9778 10.9778 12.9786 12.9786 13.6688 13.6688 14.2893 14.2893 16.7173 16.7173 18.2562 18.2562 19.4498 19.4498 19.9939 19.9939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0713 1.2277 ( 1629 PWs) bands (ev): -44.6224 -44.6224 -20.5651 -20.5651 -18.1526 -18.1526 -18.0552 -18.0552 6.9245 6.9245 7.8526 7.8526 10.1234 10.1234 12.0807 12.0807 12.9836 12.9836 13.7961 13.7961 14.0334 14.0334 16.4536 16.4536 17.9256 17.9256 19.4573 19.4573 20.2244 20.2244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0713 1.4281 ( 1624 PWs) bands (ev): -44.6310 -44.6310 -20.5402 -20.5402 -18.1118 -18.1118 -18.0364 -18.0364 5.7430 5.7430 8.0556 8.0556 10.4652 10.4652 12.3106 12.3106 13.2832 13.2832 13.9425 13.9425 14.3945 14.3945 17.0202 17.0202 17.5962 17.5962 19.4297 19.4297 21.0914 21.0914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0713-0.3758 ( 1617 PWs) bands (ev): -44.6411 -44.6411 -20.5100 -20.5100 -18.0696 -18.0696 -18.0041 -18.0041 4.5975 4.5975 8.0233 8.0233 10.9603 10.9603 12.9814 12.9814 13.6597 13.6597 14.0613 14.0613 14.8241 14.8241 17.1789 17.1789 18.1105 18.1105 19.9165 19.9165 21.0328 21.0328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0713-0.1754 ( 1619 PWs) bands (ev): -44.6489 -44.6489 -20.4864 -20.4864 -18.0436 -18.0436 -17.9699 -17.9699 3.8792 3.8792 7.5561 7.5561 12.0222 12.0222 13.6489 13.6489 13.8577 13.8577 14.2847 14.2847 15.6377 15.6377 16.9611 16.9611 18.0566 18.0566 19.1161 19.1161 20.8211 20.8211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0713 0.0251 ( 1618 PWs) bands (ev): -44.6513 -44.6513 -20.4791 -20.4791 -18.0364 -18.0364 -17.9580 -17.9580 3.6757 3.6757 7.3825 7.3825 12.5517 12.5517 13.7411 13.7411 14.0869 14.0869 14.2118 14.2118 16.0374 16.0374 17.1208 17.1208 17.5358 17.5358 18.8201 18.8201 21.0587 21.0587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6856 0.6856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0713 0.2255 ( 1620 PWs) bands (ev): -44.6474 -44.6474 -20.4911 -20.4911 -18.0483 -18.0483 -17.9773 -17.9773 4.0130 4.0130 7.6626 7.6626 11.7509 11.7509 13.5558 13.5558 13.7908 13.7908 14.2338 14.2338 15.4388 15.4388 16.9956 16.9956 18.1189 18.1189 19.3775 19.3775 20.7947 20.7947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0713 0.4259 ( 1623 PWs) bands (ev): -44.6387 -44.6387 -20.5175 -20.5175 -18.0790 -18.0790 -18.0133 -18.0133 4.8487 4.8487 8.1086 8.1086 10.7632 10.7632 12.7510 12.7510 13.6214 13.6214 14.0136 14.0136 14.6531 14.6531 17.2233 17.2233 18.0450 18.0450 19.8126 19.8126 21.0455 21.0455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2159 0.7516 ( 1626 PWs) bands (ev): -44.6223 -44.6223 -20.5652 -20.5652 -18.1485 -18.1485 -18.0607 -18.0607 6.9765 6.9765 7.8337 7.8337 10.4218 10.4218 11.6177 11.6177 13.3051 13.3051 13.5077 13.5077 13.8999 13.8999 16.7333 16.7333 17.5183 17.5183 19.3334 19.3334 21.1517 21.1517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2159 0.9521 ( 1632 PWs) bands (ev): -44.6175 -44.6175 -20.5795 -20.5795 -18.1784 -18.1784 -18.0631 -18.0631 7.0547 7.0547 9.1878 9.1878 10.1455 10.1455 10.3985 10.3985 12.5165 12.5165 13.3276 13.3276 14.5820 14.5820 17.2469 17.2469 18.3234 18.3234 19.5212 19.5212 20.0690 20.0690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2159 1.1525 ( 1632 PWs) bands (ev): -44.6192 -44.6192 -20.5746 -20.5746 -18.1682 -18.1682 -18.0623 -18.0623 7.1108 7.1108 8.3658 8.3658 10.2393 10.2393 11.1771 11.1771 12.7921 12.7921 13.3883 13.3883 14.1989 14.1989 17.0232 17.0232 17.9674 17.9674 19.4655 19.4655 20.4139 20.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2159 1.3529 ( 1621 PWs) bands (ev): -44.6267 -44.6267 -20.5521 -20.5521 -18.1209 -18.1209 -18.0582 -18.0582 6.3910 6.3910 7.8445 7.8445 10.6857 10.6857 11.6308 11.6308 13.4675 13.4675 13.6653 13.6653 14.3509 14.3509 16.7305 16.7305 17.1171 17.1171 19.1615 19.1615 21.9393 21.9393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2159 1.5534 ( 1615 PWs) bands (ev): -44.6374 -44.6374 -20.5204 -20.5204 -18.0540 -18.0540 -18.0483 -18.0483 5.1665 5.1665 7.7507 7.7507 11.3965 11.3965 11.7417 11.7417 14.0322 14.0322 14.1384 14.1384 14.7111 14.7111 16.6253 16.6253 17.7441 17.7441 19.5808 19.5808 21.6198 21.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2159-0.2505 ( 1617 PWs) bands (ev): -44.6474 -44.6474 -20.4915 -20.4915 -18.0429 -18.0429 -17.9850 -17.9850 4.3209 4.3209 7.1257 7.1257 12.1572 12.1572 12.8832 12.8832 14.3825 14.3825 14.4624 14.4624 15.3604 15.3604 16.5308 16.5308 17.5323 17.5323 20.2025 20.2025 22.0976 22.0976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2159-0.0501 ( 1611 PWs) bands (ev): -44.6523 -44.6523 -20.4766 -20.4766 -18.0379 -18.0379 -17.9499 -17.9499 3.9423 3.9423 6.7348 6.7348 12.6026 12.6026 13.8232 13.8232 14.5697 14.5697 14.6409 14.6409 16.3184 16.3184 16.5776 16.5776 16.8484 16.8484 19.1971 19.1971 21.3901 21.3901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2159 0.1503 ( 1615 PWs) bands (ev): -44.6506 -44.6506 -20.4817 -20.4817 -18.0397 -18.0397 -17.9621 -17.9621 4.0698 4.0698 6.8713 6.8713 12.4441 12.4441 13.4835 13.4835 14.4899 14.4899 14.5554 14.5554 15.8273 15.8273 16.5553 16.5553 17.2536 17.2536 19.5949 19.5949 21.6546 21.6546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2159 0.3508 ( 1613 PWs) bands (ev): -44.6427 -44.6427 -20.5048 -20.5048 -18.0470 -18.0470 -18.0157 -18.0157 4.6891 4.6891 7.4507 7.4507 11.7907 11.7907 12.2357 12.2357 14.2223 14.2223 14.3906 14.3906 14.9226 14.9226 16.5407 16.5407 17.7260 17.7260 20.4606 20.4606 21.4005 21.4005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2159 0.5512 ( 1617 PWs) bands (ev): -44.6319 -44.6319 -20.5367 -20.5367 -18.0877 -18.0877 -18.0548 -18.0548 5.7424 5.7424 7.8939 7.8939 11.0177 11.0177 11.5531 11.5531 13.7323 13.7323 13.8531 13.8531 14.6541 14.6541 16.8139 16.8139 17.2668 17.2668 19.1010 19.1010 21.9402 21.9402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7959-0.1253 ( 1630 PWs) bands (ev): -44.6198 -44.6198 -20.5726 -20.5726 -18.1656 -18.1656 -18.0601 -18.0601 6.8965 6.8965 8.5848 8.5848 10.0150 10.0150 11.6545 11.6545 12.3429 12.3429 13.2947 13.2947 14.3743 14.3743 17.7670 17.7670 18.2626 18.2626 19.0106 19.0106 20.1710 20.1710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7959 0.0752 ( 1629 PWs) bands (ev): -44.6190 -44.6190 -20.5748 -20.5748 -18.1694 -18.1694 -18.0613 -18.0613 6.8358 6.8358 9.0116 9.0116 9.9443 9.9443 11.2236 11.2236 12.2980 12.2980 13.2499 13.2499 14.5773 14.5773 17.9742 17.9742 18.4325 18.4325 19.0840 19.0840 19.8190 19.8190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7959 0.2756 ( 1626 PWs) bands (ev): -44.6242 -44.6242 -20.5601 -20.5601 -18.1439 -18.1439 -18.0524 -18.0524 7.1014 7.1014 7.4457 7.4457 10.1303 10.1303 12.2545 12.2545 13.1377 13.1377 13.6946 13.6946 13.8361 13.8361 17.2158 17.2158 17.5879 17.5879 18.8191 18.8191 21.0638 21.0638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7959 0.4760 ( 1619 PWs) bands (ev): -44.6334 -44.6334 -20.5334 -20.5334 -18.1011 -18.1011 -18.0311 -18.0311 5.8955 5.8955 7.6163 7.6163 10.1691 10.1691 12.3711 12.3711 13.6818 13.6818 13.9515 13.9515 15.0993 15.0993 16.7644 16.7644 17.7279 17.7279 18.7740 18.7740 21.0410 21.0410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7959 0.6765 ( 1615 PWs) bands (ev): -44.6432 -44.6432 -20.5044 -20.5044 -18.0641 -18.0641 -17.9960 -17.9960 4.9495 4.9495 7.0948 7.0948 10.9605 10.9605 12.9997 12.9997 14.3166 14.3166 14.4561 14.4561 15.4283 15.4283 16.3208 16.3208 17.6784 17.6784 20.6693 20.6693 21.4898 21.4898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7959-1.1274 ( 1606 PWs) bands (ev): -44.6497 -44.6497 -20.4845 -20.4845 -18.0444 -18.0444 -17.9646 -17.9646 4.4405 4.4405 6.4981 6.4981 12.1191 12.1191 13.4771 13.4771 14.8119 14.8119 14.8858 14.8858 15.6426 15.6426 16.0307 16.0307 17.2130 17.2130 20.4557 20.4557 21.5211 21.5211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7819 0.7819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7959-0.9270 ( 1608 PWs) bands (ev): -44.6506 -44.6506 -20.4821 -20.4821 -18.0422 -18.0422 -17.9605 -17.9605 4.3834 4.3834 6.4225 6.4225 12.3232 12.3232 13.4958 13.4958 14.8817 14.8817 14.9603 14.9603 15.6869 15.6869 16.0133 16.0133 17.0580 17.0580 20.3441 20.3441 21.7307 21.7308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9279 0.9279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7959-0.7266 ( 1618 PWs) bands (ev): -44.6454 -44.6454 -20.4982 -20.4982 -18.0576 -18.0576 -17.9868 -17.9868 4.7807 4.7807 6.9146 6.9146 11.2605 11.2605 13.1666 13.1666 14.4703 14.4703 14.5665 14.5665 15.4885 15.4885 16.2245 16.2245 17.6008 17.6008 20.8122 20.8122 21.3827 21.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7959-0.5261 ( 1621 PWs) bands (ev): -44.6360 -44.6360 -20.5260 -20.5260 -18.0905 -18.0905 -18.0234 -18.0234 5.6191 5.6191 7.5591 7.5591 10.2723 10.2723 12.4959 12.4959 13.8319 13.8319 14.0803 14.0803 15.2212 15.2212 16.6438 16.6438 17.8067 17.8067 19.1613 19.1613 20.9792 20.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7959-0.3257 ( 1627 PWs) bands (ev): -44.6263 -44.6263 -20.5543 -20.5543 -18.1340 -18.1340 -18.0484 -18.0484 6.8550 6.8550 7.4407 7.4407 10.1381 10.1381 12.2513 12.2513 13.3156 13.3156 13.6928 13.6928 14.1897 14.1897 17.1132 17.1132 17.4342 17.4342 18.7317 18.7317 21.1500 21.1500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6514-0.0000 ( 1628 PWs) bands (ev): -44.6224 -44.6224 -20.5644 -20.5644 -18.1484 -18.1484 -18.0583 -18.0583 6.1381 6.1381 9.6955 9.6955 9.9385 9.9385 10.6922 10.6922 13.0680 13.0680 13.4495 13.4495 14.4235 14.4235 18.3760 18.3760 18.9752 18.9752 19.3438 19.3438 19.4235 19.4235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6514 0.2004 ( 1626 PWs) bands (ev): -44.6247 -44.6247 -20.5586 -20.5586 -18.1471 -18.1471 -18.0438 -18.0438 6.4157 6.4157 8.1789 8.1789 9.9549 9.9549 12.4211 12.4211 13.1188 13.1188 13.6539 13.6539 13.7760 13.7760 18.0253 18.0253 18.2710 18.2710 18.8022 18.8022 20.1921 20.1921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6514 0.4009 ( 1624 PWs) bands (ev): -44.6309 -44.6309 -20.5424 -20.5424 -18.1352 -18.1352 -18.0134 -18.0134 6.6707 6.6707 7.1240 7.1240 9.6367 9.6367 13.1853 13.1853 13.3119 13.3119 13.5601 13.5601 14.8784 14.8784 17.4333 17.4333 18.3233 18.3233 18.5916 18.5916 20.0861 20.0861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6514 0.6013 ( 1618 PWs) bands (ev): -44.6385 -44.6385 -20.5200 -20.5200 -18.1062 -18.1062 -17.9880 -17.9880 5.5977 5.5977 7.4387 7.4387 9.5364 9.5364 13.4143 13.4143 13.8243 13.8243 14.0401 14.0401 15.6390 15.6390 16.8997 16.8997 18.3641 18.3641 19.7024 19.7025 20.3621 20.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6514 0.8017 ( 1610 PWs) bands (ev): -44.6447 -44.6447 -20.5002 -20.5002 -18.0677 -18.0677 -17.9806 -17.9806 4.9625 4.9625 6.8439 6.8439 10.7994 10.7994 13.4612 13.4612 14.4031 14.4031 14.5647 14.5647 15.6573 15.6573 16.2117 16.2117 17.7874 17.7874 20.4189 20.4189 21.8501 21.8501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6514-1.0022 ( 1604 PWs) bands (ev): -44.6470 -44.6470 -20.4923 -20.4923 -18.0451 -18.0451 -17.9852 -17.9852 4.7529 4.7529 6.5462 6.5462 12.1238 12.1238 12.6705 12.6705 14.8964 14.8964 15.0046 15.0046 15.3960 15.3960 15.7475 15.7475 17.1876 17.1876 21.5399 21.5399 22.2062 22.2062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5068 0.1253 ( 1622 PWs) bands (ev): -44.6286 -44.6286 -20.5462 -20.5462 -18.1223 -18.1223 -18.0395 -18.0395 5.4132 5.4132 9.0764 9.0764 10.3359 10.3359 11.8536 11.8536 13.2093 13.2093 13.7280 13.7280 14.0718 14.0718 18.4465 18.4465 18.7923 18.7923 19.1237 19.1238 20.0939 20.0939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5068 0.3257 ( 1613 PWs) bands (ev): -44.6310 -44.6310 -20.5414 -20.5414 -18.1419 -18.1419 -18.0011 -18.0011 6.0369 6.0369 7.4984 7.4984 10.2619 10.2619 12.6102 12.6102 13.3567 13.3567 13.7950 13.7950 14.5267 14.5267 18.0373 18.0373 18.4021 18.4021 19.3539 19.3539 20.2024 20.2024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5068 0.5261 ( 1618 PWs) bands (ev): -44.6351 -44.6351 -20.5314 -20.5314 -18.1380 -18.1380 -17.9776 -17.9776 6.2748 6.2748 7.0412 7.0412 9.4873 9.4873 13.1591 13.1591 13.5415 13.5415 13.7128 13.7128 15.5532 15.5532 17.6917 17.6917 19.1564 19.1564 19.3357 19.3357 20.2160 20.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5068 0.7266 ( 1618 PWs) bands (ev): -44.6391 -44.6391 -20.5185 -20.5185 -18.1069 -18.1069 -17.9829 -17.9829 5.4701 5.4701 7.5166 7.5166 9.5574 9.5574 13.5122 13.5122 13.7796 13.7796 13.9946 13.9946 15.6525 15.6525 17.0142 17.0142 18.5152 18.5152 19.5170 19.5170 20.9103 20.9103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5068 0.9270 ( 1615 PWs) bands (ev): -44.6412 -44.6412 -20.5098 -20.5098 -18.0601 -18.0601 -18.0151 -18.0151 5.0913 5.0913 7.2170 7.2170 11.1227 11.1227 12.4456 12.4456 14.2931 14.2931 14.4224 14.4224 15.2620 15.2620 16.2630 16.2630 17.6159 17.6159 20.3418 20.3418 21.4364 21.4364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5068-0.8769 ( 1616 PWs) bands (ev): -44.6409 -44.6409 -20.5112 -20.5112 -18.0718 -18.0718 -18.0055 -18.0055 5.1456 5.1456 7.2759 7.2759 10.6832 10.6832 12.8233 12.8233 14.1551 14.1551 14.3378 14.3378 15.3663 15.3663 16.4239 16.4239 17.7421 17.7421 20.3184 20.3184 21.0565 21.0565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5068-0.6765 ( 1621 PWs) bands (ev): -44.6382 -44.6382 -20.5217 -20.5217 -18.1168 -18.1168 -17.9787 -17.9787 5.6316 5.6316 7.5334 7.5334 9.3401 9.3401 13.5119 13.5119 13.7452 13.7452 13.8718 13.8718 15.6961 15.6961 17.2086 17.2086 18.8341 18.8341 19.3065 19.3065 20.9970 20.9971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5068-0.4760 ( 1617 PWs) bands (ev): -44.6341 -44.6341 -20.5344 -20.5344 -18.1417 -18.1417 -17.9810 -17.9810 6.5407 6.5407 6.7801 6.7801 9.6959 9.6959 12.9800 12.9800 13.4935 13.4935 13.7090 13.7090 15.3864 15.3864 17.8011 17.8011 19.0368 19.0368 19.3034 19.3034 20.0720 20.0720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5068-0.2756 ( 1616 PWs) bands (ev): -44.6303 -44.6303 -20.5431 -20.5431 -18.1386 -18.1386 -18.0103 -18.0103 5.8343 5.8343 7.8656 7.8656 10.3500 10.3500 12.5775 12.5775 13.2527 13.2527 13.8194 13.8194 14.2502 14.2502 18.1121 18.1121 18.3714 18.3714 19.3192 19.3192 20.2663 20.2663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5068-0.0752 ( 1622 PWs) bands (ev): -44.6283 -44.6283 -20.5466 -20.5466 -18.1167 -18.1167 -18.0473 -18.0473 5.3410 5.3410 9.4816 9.4816 10.2855 10.2855 11.4580 11.4580 13.2975 13.2975 13.7320 13.7320 14.0507 14.0507 18.6170 18.6170 18.9474 18.9474 19.0789 19.0789 19.9663 19.9663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3623 0.2505 ( 1622 PWs) bands (ev): -44.6349 -44.6349 -20.5295 -20.5295 -18.1200 -18.1200 -17.9955 -17.9955 4.9779 4.9779 8.3955 8.3955 11.0148 11.0148 12.0306 12.0306 13.4143 13.4143 14.0011 14.0011 14.2996 14.2996 18.1778 18.1778 18.5138 18.5138 20.1335 20.1335 20.1946 20.1947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3623 0.4510 ( 1613 PWs) bands (ev): -44.6346 -44.6346 -20.5328 -20.5328 -18.1443 -18.1443 -17.9722 -17.9722 5.9097 5.9097 7.1122 7.1122 10.6643 10.6643 12.1616 12.1616 13.4939 13.4939 13.6310 13.6310 15.3269 15.3269 18.1837 18.1837 19.3531 19.3531 19.8080 19.8080 19.8461 19.8461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3623 0.6514 ( 1623 PWs) bands (ev): -44.6347 -44.6347 -20.5326 -20.5326 -18.1373 -18.1373 -17.9819 -17.9819 6.1396 6.1396 7.1289 7.1289 9.8353 9.8353 12.8208 12.8208 13.4691 13.4691 13.7537 13.7537 15.4477 15.4477 17.8613 17.8613 18.6534 18.6534 19.3971 19.3971 20.4980 20.4980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3623 0.8518 ( 1618 PWs) bands (ev): -44.6347 -44.6347 -20.5297 -20.5297 -18.1013 -18.1013 -18.0206 -18.0206 5.5738 5.5738 7.8200 7.8200 10.2015 10.2015 12.5956 12.5956 13.5524 13.5524 14.0072 14.0072 14.9611 14.9611 17.0110 17.0110 17.7355 17.7355 19.3029 19.3029 20.9221 20.9221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3623 1.0523 ( 1615 PWs) bands (ev): -44.6346 -44.6346 -20.5287 -20.5287 -18.0774 -18.0774 -18.0451 -18.0451 5.4576 5.4576 7.8489 7.8489 10.9302 10.9302 11.8769 11.8769 13.8140 13.8140 14.0168 14.0168 14.7254 14.7254 16.7414 16.7414 17.5915 17.5915 19.2489 19.2489 21.6262 21.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3623-0.7516 ( 1619 PWs) bands (ev): -44.6347 -44.6347 -20.5311 -20.5311 -18.1222 -18.1222 -17.9984 -17.9984 5.8030 5.8030 7.6136 7.6136 9.7871 9.7871 12.9329 12.9329 13.4351 13.4351 13.8979 13.8979 15.2450 15.2450 17.4568 17.4568 18.0594 18.0594 19.3413 19.3413 20.5029 20.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3623-0.5512 ( 1623 PWs) bands (ev): -44.6347 -44.6347 -20.5333 -20.5333 -18.1449 -18.1449 -17.9728 -17.9728 6.4981 6.4981 6.5932 6.5932 10.1909 10.1909 12.5474 12.5474 13.4837 13.4837 13.6080 13.6080 15.4996 15.4996 18.1060 18.1060 19.2975 19.2975 19.5796 19.5796 20.2193 20.2193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3623-0.3508 ( 1620 PWs) bands (ev): -44.6348 -44.6348 -20.5315 -20.5315 -18.1357 -18.1357 -17.9801 -17.9801 5.3885 5.3885 7.7255 7.7255 11.0512 11.0512 11.8619 11.8619 13.4874 13.4874 13.8298 13.8298 14.8805 14.8805 18.1505 18.1505 18.8008 18.8008 20.0015 20.0015 20.0955 20.0955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3623-0.1503 ( 1622 PWs) bands (ev): -44.6349 -44.6349 -20.5276 -20.5276 -18.0987 -18.0987 -18.0167 -18.0167 4.6956 4.6956 9.0545 9.0545 10.8455 10.8455 12.3242 12.3242 13.1044 13.1044 13.9458 13.9458 14.0244 14.0244 18.3707 18.3707 18.5194 18.5194 19.9062 19.9062 20.3259 20.3259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3623 0.0501 ( 1621 PWs) bands (ev): -44.6350 -44.6350 -20.5265 -20.5265 -18.0757 -18.0757 -18.0397 -18.0397 4.5519 4.5519 9.5143 9.5143 10.8338 10.8338 12.0986 12.0986 13.1658 13.1658 13.7520 13.7520 13.9561 13.9561 18.5388 18.5388 18.6673 18.6673 19.7911 19.7911 20.5907 20.5907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2903-0.5011 ( 1626 PWs) bands (ev): -44.6348 -44.6348 -20.5332 -20.5332 -18.1457 -18.1457 -17.9714 -17.9714 6.4198 6.4198 6.5357 6.5357 11.1504 11.1504 11.5812 11.5812 13.4447 13.4447 13.5588 13.5588 15.5497 15.5497 18.3274 18.3274 19.0924 19.0924 20.0955 20.0955 20.3312 20.3312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2903-0.3006 ( 1616 PWs) bands (ev): -44.6347 -44.6347 -20.5312 -20.5312 -18.1296 -18.1296 -17.9880 -17.9880 5.5062 5.5062 7.6939 7.6939 10.6902 10.6902 12.0561 12.0561 13.5398 13.5398 13.8222 13.8222 15.0152 15.0152 18.0120 18.0120 18.2918 18.2918 19.8433 19.8433 20.6552 20.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2903-0.1002 ( 1622 PWs) bands (ev): -44.6349 -44.6349 -20.5280 -20.5280 -18.0882 -18.0882 -18.0307 -18.0307 4.9831 4.9831 8.5393 8.5393 10.8187 10.8187 12.5151 12.5151 13.3983 13.3983 13.7695 13.7695 14.0583 14.0583 17.5991 17.5991 18.0482 18.0482 19.7384 19.7384 21.0428 21.0428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4349-0.3758 ( 1616 PWs) bands (ev): -44.6320 -44.6320 -20.5394 -20.5394 -18.1436 -18.1436 -17.9930 -17.9930 6.4652 6.4652 6.8179 6.8179 10.7903 10.7903 11.8258 11.8258 13.4196 13.4196 13.9070 13.9070 14.9985 14.9985 17.7627 17.7627 18.3094 18.3094 19.8629 19.8630 20.5831 20.5832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4349-0.1754 ( 1622 PWs) bands (ev): -44.6290 -44.6290 -20.5459 -20.5459 -18.1287 -18.1287 -18.0310 -18.0310 5.7540 5.7540 8.2108 8.2108 10.5668 10.5668 12.2358 12.2358 13.2732 13.2732 13.6792 13.6792 14.1431 14.1431 17.3633 17.3633 18.3466 18.3466 19.5610 19.5610 20.1749 20.1749 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4349 0.0251 ( 1620 PWs) bands (ev): -44.6280 -44.6280 -20.5474 -20.5474 -18.1134 -18.1134 -18.0535 -18.0535 5.5480 5.5480 8.9084 8.9084 10.3568 10.3568 12.3891 12.3891 12.9371 12.9371 13.5465 13.5465 13.9502 13.9502 17.6575 17.6575 18.0635 18.0635 19.5599 19.5599 20.7371 20.7371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4349 0.2255 ( 1621 PWs) bands (ev): -44.6296 -44.6296 -20.5448 -20.5448 -18.1343 -18.1343 -18.0208 -18.0208 5.8886 5.8886 7.8682 7.8682 10.6837 10.6837 12.0497 12.0497 13.3560 13.3560 13.9635 13.9635 14.1624 14.1624 17.3422 17.3422 18.3455 18.3455 19.6626 19.6626 20.1792 20.1793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4349 0.4259 ( 1616 PWs) bands (ev): -44.6330 -44.6330 -20.5369 -20.5369 -18.1434 -18.1434 -17.9860 -17.9860 6.4885 6.4885 6.7054 6.7054 10.6377 10.6377 11.9862 11.9862 13.4384 13.4384 13.8064 13.8064 15.2244 15.2244 18.0350 18.0350 18.3154 18.3154 19.8304 19.8304 20.6539 20.6539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4349-1.3780 ( 1621 PWs) bands (ev): -44.6373 -44.6373 -20.5243 -20.5243 -18.1244 -18.1244 -17.9752 -17.9752 5.3816 5.3816 7.7064 7.7064 10.0156 10.0156 12.8350 12.8350 13.5724 13.5724 13.7332 13.7332 15.5161 15.5161 17.7492 17.7492 19.0620 19.0620 19.4887 19.4887 20.6736 20.6736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4349-1.1775 ( 1619 PWs) bands (ev): -44.6406 -44.6406 -20.5121 -20.5121 -18.0820 -18.0820 -17.9952 -17.9952 4.6942 4.6942 8.0434 8.0434 10.6158 10.6158 13.1478 13.1478 13.5975 13.5975 14.0148 14.0148 15.0020 15.0020 17.2624 17.2624 18.2494 18.2494 19.7564 19.7564 20.8921 20.8921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4349-0.9771 ( 1619 PWs) bands (ev): -44.6416 -44.6416 -20.5079 -20.5079 -18.0480 -18.0480 -18.0223 -18.0223 4.5001 4.5001 7.9877 7.9877 11.6181 11.6181 12.4471 12.4471 13.8994 13.8994 14.0452 14.0452 14.5784 14.5784 17.0647 17.0647 18.0040 18.0040 20.1321 20.1321 21.2020 21.2020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4349-0.7767 ( 1623 PWs) bands (ev): -44.6400 -44.6400 -20.5147 -20.5147 -18.0941 -18.0941 -17.9875 -17.9875 4.8220 4.8220 8.0433 8.0433 10.3225 10.3225 13.1572 13.1572 13.6136 13.6136 13.9563 13.9563 15.1785 15.1785 17.3519 17.3519 18.4575 18.4575 19.6140 19.6140 20.7510 20.7510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4349-0.5762 ( 1624 PWs) bands (ev): -44.6364 -44.6364 -20.5277 -20.5277 -18.1318 -18.1318 -17.9751 -17.9751 5.6229 5.6229 7.4767 7.4767 10.1098 10.1098 12.6560 12.6560 13.5305 13.5305 13.6830 13.6830 15.5275 15.5275 17.9085 17.9085 19.0001 19.0001 19.5585 19.5585 20.7368 20.7368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5794-0.2505 ( 1625 PWs) bands (ev): -44.6260 -44.6260 -20.5555 -20.5555 -18.1456 -18.1456 -18.0368 -18.0368 6.6596 6.6596 7.5523 7.5523 10.1628 10.1628 12.5663 12.5663 13.0045 13.0045 13.8243 13.8243 14.0911 14.0911 17.0884 17.0884 18.1335 18.1335 19.1436 19.1436 20.3765 20.3765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5794-0.0501 ( 1622 PWs) bands (ev): -44.6224 -44.6224 -20.5641 -20.5641 -18.1484 -18.1484 -18.0576 -18.0576 6.2690 6.2690 9.0483 9.0483 9.8683 9.8683 11.5992 11.5992 12.8586 12.8586 13.6062 13.6062 14.2818 14.2818 17.6193 17.6193 18.4377 18.4377 18.9591 18.9591 20.0264 20.0264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5794 0.1503 ( 1624 PWs) bands (ev): -44.6237 -44.6237 -20.5612 -20.5612 -18.1480 -18.1480 -18.0499 -18.0499 6.4052 6.4052 8.3380 8.3380 10.0634 10.0634 12.1989 12.1989 12.8682 12.8682 13.5720 13.5720 14.1796 14.1796 17.3172 17.3172 18.4140 18.4140 19.0201 19.0201 20.0373 20.0373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5794 0.3508 ( 1622 PWs) bands (ev): -44.6290 -44.6290 -20.5471 -20.5471 -18.1396 -18.1396 -18.0210 -18.0210 6.7243 6.7243 7.0999 7.0999 10.1050 10.1050 12.5532 12.5532 13.2157 13.2157 13.9348 13.9348 14.5708 14.5708 17.1415 17.1415 17.9081 17.9081 19.1871 19.1871 20.5553 20.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5794 0.5512 ( 1622 PWs) bands (ev): -44.6367 -44.6367 -20.5254 -20.5254 -18.1143 -18.1143 -17.9923 -17.9923 5.5310 5.5310 7.7191 7.7191 9.7551 9.7551 13.1459 13.1459 13.4977 13.4977 13.9187 13.9187 15.3594 15.3594 17.3616 17.3616 18.2561 18.2561 19.4689 19.4689 20.6304 20.6305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5794-1.2527 ( 1615 PWs) bands (ev): -44.6436 -44.6436 -20.5037 -20.5037 -18.0759 -18.0759 -17.9798 -17.9798 4.7042 4.7042 7.4780 7.4780 10.5887 10.5887 13.6073 13.6073 13.9156 13.9156 14.2106 14.2106 15.5262 15.5262 16.7821 16.7821 18.3246 18.3246 19.8899 19.8900 20.5587 20.5588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5794-1.0523 ( 1617 PWs) bands (ev): -44.6472 -44.6472 -20.4920 -20.4920 -18.0447 -18.0447 -17.9844 -17.9844 4.3364 4.3364 7.1416 7.1416 11.9984 11.9984 13.0096 13.0096 14.3340 14.3340 14.4712 14.4712 15.3732 15.3732 16.5398 16.5398 17.5793 17.5793 20.1917 20.1917 21.6646 21.6647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5794-0.8518 ( 1621 PWs) bands (ev): -44.6460 -44.6460 -20.4961 -20.4961 -18.0573 -18.0573 -17.9811 -17.9811 4.4601 4.4601 7.2636 7.2636 11.3121 11.3121 13.4278 13.4278 14.1310 14.1310 14.3999 14.3999 15.4557 15.4557 16.6095 16.6095 17.9113 17.9113 20.1151 20.1151 20.8244 20.8244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5794-0.6514 ( 1622 PWs) bands (ev): -44.6405 -44.6405 -20.5139 -20.5139 -18.0960 -18.0960 -17.9834 -17.9834 5.0633 5.0633 7.6944 7.6944 10.0050 10.0050 13.5242 13.5242 13.6573 13.6573 14.0207 14.0207 15.4992 15.4992 17.0689 17.0689 18.4558 18.4558 19.6415 19.6415 21.0224 21.0224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5794-0.4510 ( 1619 PWs) bands (ev): -44.6327 -44.6327 -20.5368 -20.5368 -18.1292 -18.1292 -18.0053 -18.0053 6.0985 6.0985 7.4514 7.4514 9.8864 9.8864 12.7496 12.7496 13.3687 13.3687 13.8957 13.8957 15.0868 15.0868 17.4526 17.4526 17.8808 17.8808 19.2437 19.2437 20.5024 20.5024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7240-0.1253 ( 1630 PWs) bands (ev): -44.6198 -44.6198 -20.5726 -20.5726 -18.1656 -18.1656 -18.0601 -18.0601 6.8965 6.8965 8.5848 8.5848 10.0150 10.0150 11.6545 11.6545 12.3429 12.3429 13.2947 13.2947 14.3743 14.3743 17.7670 17.7670 18.2626 18.2626 19.0106 19.0106 20.1710 20.1710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7240 0.0752 ( 1629 PWs) bands (ev): -44.6190 -44.6190 -20.5748 -20.5748 -18.1694 -18.1694 -18.0613 -18.0613 6.8358 6.8358 9.0116 9.0116 9.9443 9.9443 11.2236 11.2236 12.2980 12.2980 13.2499 13.2499 14.5773 14.5773 17.9742 17.9742 18.4325 18.4325 19.0840 19.0840 19.8190 19.8190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7240 0.2756 ( 1626 PWs) bands (ev): -44.6242 -44.6242 -20.5601 -20.5601 -18.1439 -18.1439 -18.0524 -18.0524 7.1014 7.1014 7.4457 7.4457 10.1303 10.1303 12.2545 12.2545 13.1377 13.1377 13.6946 13.6946 13.8362 13.8362 17.2158 17.2158 17.5879 17.5879 18.8191 18.8191 21.0638 21.0638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7240 0.4760 ( 1619 PWs) bands (ev): -44.6334 -44.6334 -20.5334 -20.5334 -18.1011 -18.1011 -18.0311 -18.0311 5.8955 5.8955 7.6163 7.6163 10.1691 10.1691 12.3711 12.3711 13.6818 13.6818 13.9515 13.9515 15.0993 15.0993 16.7644 16.7644 17.7279 17.7279 18.7740 18.7740 21.0410 21.0410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7240 0.6765 ( 1615 PWs) bands (ev): -44.6432 -44.6432 -20.5044 -20.5044 -18.0641 -18.0641 -17.9960 -17.9960 4.9495 4.9495 7.0948 7.0948 10.9605 10.9605 12.9997 12.9997 14.3166 14.3166 14.4561 14.4561 15.4283 15.4283 16.3208 16.3208 17.6784 17.6784 20.6693 20.6693 21.4898 21.4898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7240-1.1274 ( 1606 PWs) bands (ev): -44.6497 -44.6497 -20.4845 -20.4845 -18.0444 -18.0444 -17.9646 -17.9646 4.4405 4.4405 6.4981 6.4981 12.1191 12.1191 13.4771 13.4771 14.8119 14.8119 14.8858 14.8858 15.6426 15.6426 16.0307 16.0307 17.2130 17.2130 20.4557 20.4557 21.5211 21.5211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7819 0.7819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7240-0.9270 ( 1608 PWs) bands (ev): -44.6506 -44.6506 -20.4821 -20.4821 -18.0422 -18.0422 -17.9605 -17.9605 4.3834 4.3834 6.4225 6.4225 12.3232 12.3232 13.4958 13.4958 14.8817 14.8817 14.9603 14.9603 15.6869 15.6869 16.0133 16.0133 17.0580 17.0580 20.3441 20.3441 21.7308 21.7308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9279 0.9279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7240-0.7266 ( 1618 PWs) bands (ev): -44.6454 -44.6454 -20.4982 -20.4982 -18.0576 -18.0576 -17.9868 -17.9868 4.7807 4.7807 6.9146 6.9146 11.2605 11.2605 13.1666 13.1666 14.4703 14.4703 14.5665 14.5665 15.4885 15.4885 16.2245 16.2245 17.6008 17.6008 20.8122 20.8122 21.3827 21.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7240-0.5261 ( 1621 PWs) bands (ev): -44.6360 -44.6360 -20.5260 -20.5260 -18.0905 -18.0905 -18.0234 -18.0234 5.6191 5.6191 7.5591 7.5591 10.2723 10.2723 12.4959 12.4959 13.8319 13.8319 14.0803 14.0803 15.2212 15.2212 16.6438 16.6438 17.8067 17.8067 19.1613 19.1613 20.9792 20.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7240-0.3257 ( 1627 PWs) bands (ev): -44.6263 -44.6263 -20.5543 -20.5543 -18.1340 -18.1340 -18.0484 -18.0484 6.8550 6.8550 7.4407 7.4407 10.1381 10.1381 12.2513 12.2513 13.3156 13.3156 13.6928 13.6928 14.1897 14.1897 17.1132 17.1132 17.4342 17.4342 18.7317 18.7317 21.1500 21.1500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2878-1.0022 ( 1622 PWs) bands (ev): -44.6171 -44.6171 -20.5800 -20.5800 -18.1796 -18.1796 -18.0631 -18.0631 6.9958 6.9958 9.3193 9.3193 10.3456 10.3456 10.7873 10.7873 11.5658 11.5658 12.9990 12.9990 14.9130 14.9130 18.3776 18.3776 18.7718 18.7718 19.0778 19.0778 19.3202 19.3202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2878-0.8017 ( 1632 PWs) bands (ev): -44.6206 -44.6206 -20.5705 -20.5705 -18.1595 -18.1595 -18.0619 -18.0619 7.2170 7.2170 7.8950 7.8950 10.5098 10.5098 11.5402 11.5402 12.5780 12.5780 13.1820 13.1820 14.1697 14.1697 17.6642 17.6642 17.8423 17.8423 18.5825 18.5825 21.1150 21.1150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2878-0.6013 ( 1622 PWs) bands (ev): -44.6292 -44.6292 -20.5450 -20.5450 -18.1048 -18.1048 -18.0577 -18.0577 6.3708 6.3708 7.5496 7.5496 10.9672 10.9672 11.2385 11.2385 13.6973 13.6973 13.7903 13.7903 14.7241 14.7241 16.7090 16.7090 17.6628 17.6628 18.0647 18.0647 22.1691 22.1691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2878-0.4009 ( 1616 PWs) bands (ev): -44.6401 -44.6401 -20.5131 -20.5131 -18.0510 -18.0510 -18.0332 -18.0332 5.2791 5.2791 7.1385 7.1385 11.6219 11.6219 11.6867 11.6867 14.3775 14.3775 14.4450 14.4450 15.3173 15.3173 16.0472 16.0472 17.5196 17.5196 19.9393 19.9393 21.9367 21.9367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5160 0.5160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2878-0.2004 ( 1610 PWs) bands (ev): -44.6490 -44.6490 -20.4870 -20.4870 -18.0435 -18.0435 -17.9726 -17.9726 4.6323 4.6323 6.3795 6.3795 12.2675 12.2675 13.0136 13.0136 15.0479 15.0479 15.1606 15.1606 15.4256 15.4256 15.6771 15.6771 17.0705 17.0705 21.2669 21.2669 22.0925 22.0926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2878-2.0043 ( 1620 PWs) bands (ev): -44.6526 -44.6526 -20.4771 -20.4771 -18.0404 -18.0404 -17.9487 -17.9487 4.4188 4.4188 6.0604 6.0604 12.5613 12.5613 13.7738 13.7738 15.4421 15.4421 15.4894 15.4894 15.5170 15.5170 15.5860 15.5860 16.6190 16.6190 20.7011 20.7011 21.2167 21.2167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.0480 ev ! total energy = -162.51349409 Ry Harris-Foulkes estimate = -162.51349410 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -34.88175288 Ry hartree contribution = 30.03114163 Ry xc contribution = -32.16228289 Ry ewald contribution = -125.50056992 Ry smearing contrib. (-TS) = -0.00003003 Ry convergence has been achieved in 7 iterations Writing output data file Si2Mo.save init_run : 4.92s CPU 5.07s WALL ( 1 calls) electrons : 118.62s CPU 121.13s WALL ( 1 calls) Called by init_run: wfcinit : 4.74s CPU 4.82s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 97.42s CPU 99.67s WALL ( 8 calls) sum_band : 20.84s CPU 21.06s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.34s CPU 0.35s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.20s WALL ( 4947 calls) cegterg : 93.90s CPU 95.52s WALL ( 2328 calls) Called by sum_band: sum_band:bec : 6.92s CPU 6.97s WALL ( 2328 calls) addusdens : 0.15s CPU 0.15s WALL ( 8 calls) Called by *egterg: h_psi : 68.86s CPU 70.08s WALL ( 9174 calls) s_psi : 2.43s CPU 2.52s WALL ( 9174 calls) g_psi : 0.09s CPU 0.07s WALL ( 6555 calls) cdiaghg : 22.12s CPU 22.50s WALL ( 8592 calls) cegterg:over : 1.41s CPU 1.47s WALL ( 6555 calls) cegterg:upda : 1.22s CPU 1.09s WALL ( 6555 calls) cegterg:last : 0.49s CPU 0.53s WALL ( 2328 calls) cdiaghg:chol : 1.27s CPU 1.21s WALL ( 8592 calls) cdiaghg:inve : 0.25s CPU 0.26s WALL ( 8592 calls) cdiaghg:para : 1.58s CPU 1.56s WALL ( 17184 calls) Called by h_psi: h_psi:vloc : 62.98s CPU 64.10s WALL ( 9174 calls) h_psi:vnl : 5.82s CPU 5.93s WALL ( 9174 calls) add_vuspsi : 3.23s CPU 3.29s WALL ( 9174 calls) General routines calbec : 3.42s CPU 3.47s WALL ( 11502 calls) fft : 0.05s CPU 0.05s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 70.89s CPU 72.22s WALL ( 878160 calls) interpolate : 0.03s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 27.47s CPU 27.88s WALL ( 878466 calls) PWSCF : 2m10.42s CPU 2m18.60s WALL This run was terminated on: 20:56:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=