Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:42:54 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 36 21 7 844 379 73 Max 37 22 8 849 388 77 Sum 1327 785 259 30489 13823 2713 bravais-lattice index = 14 lattice parameter (alat) = 8.8123 a.u. unit-cell volume = 307.3574 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 325.0000 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)= 8.812335 celldm(2)= 1.000000 celldm(3)= 0.678920 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.749915 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.749915 0.661534 0.000000 ) a(3) = ( 0.000000 0.000000 0.678920 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.133601 -0.000000 ) b(2) = ( 0.000000 1.511639 -0.000000 ) b(3) = ( 0.000000 0.000000 1.472927 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) B 3.00 10.81100 B( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3394601 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3394601 ) 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= 170 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1841159), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3682318), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.5523476), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.7364635), wk = 0.0019531 k( 6) = ( 0.0000000 0.1889548 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1889548 0.1841159), wk = 0.0078125 k( 8) = ( 0.0000000 0.1889548 0.3682318), wk = 0.0078125 k( 9) = ( 0.0000000 0.1889548 0.5523476), wk = 0.0078125 k( 10) = ( 0.0000000 0.1889548 -0.7364635), wk = 0.0039062 k( 11) = ( 0.0000000 0.3779096 -0.0000000), wk = 0.0039062 k( 12) = ( 0.0000000 0.3779096 0.1841159), wk = 0.0078125 k( 13) = ( 0.0000000 0.3779096 0.3682318), wk = 0.0078125 k( 14) = ( 0.0000000 0.3779096 0.5523476), wk = 0.0078125 k( 15) = ( 0.0000000 0.3779096 -0.7364635), wk = 0.0039062 k( 16) = ( 0.0000000 0.5668645 -0.0000000), wk = 0.0039062 k( 17) = ( 0.0000000 0.5668645 0.1841159), wk = 0.0078125 k( 18) = ( 0.0000000 0.5668645 0.3682318), wk = 0.0078125 k( 19) = ( 0.0000000 0.5668645 0.5523476), wk = 0.0078125 k( 20) = ( 0.0000000 0.5668645 -0.7364635), wk = 0.0039062 k( 21) = ( 0.0000000 -0.7558193 0.0000000), wk = 0.0019531 k( 22) = ( 0.0000000 -0.7558193 0.1841159), wk = 0.0039062 k( 23) = ( 0.0000000 -0.7558193 0.3682318), wk = 0.0039062 k( 24) = ( 0.0000000 -0.7558193 0.5523476), wk = 0.0039062 k( 25) = ( 0.0000000 -0.7558193 -0.7364635), wk = 0.0019531 k( 26) = ( 0.1250000 0.1417001 -0.0000000), wk = 0.0039062 k( 27) = ( 0.1250000 0.1417001 0.1841159), wk = 0.0078125 k( 28) = ( 0.1250000 0.1417001 0.3682318), wk = 0.0078125 k( 29) = ( 0.1250000 0.1417001 0.5523476), wk = 0.0078125 k( 30) = ( 0.1250000 0.1417001 -0.7364635), wk = 0.0039062 k( 31) = ( 0.1250000 0.3306549 -0.0000000), wk = 0.0039062 k( 32) = ( 0.1250000 0.3306549 0.1841159), wk = 0.0078125 k( 33) = ( 0.1250000 0.3306549 0.3682318), wk = 0.0078125 k( 34) = ( 0.1250000 0.3306549 0.5523476), wk = 0.0078125 k( 35) = ( 0.1250000 0.3306549 -0.7364635), wk = 0.0039062 k( 36) = ( 0.1250000 0.5196098 -0.0000000), wk = 0.0039062 k( 37) = ( 0.1250000 0.5196098 0.1841159), wk = 0.0078125 k( 38) = ( 0.1250000 0.5196098 0.3682318), wk = 0.0078125 k( 39) = ( 0.1250000 0.5196098 0.5523476), wk = 0.0078125 k( 40) = ( 0.1250000 0.5196098 -0.7364635), wk = 0.0039062 k( 41) = ( 0.1250000 0.7085646 -0.0000000), wk = 0.0039062 k( 42) = ( 0.1250000 0.7085646 0.1841159), wk = 0.0078125 k( 43) = ( 0.1250000 0.7085646 0.3682318), wk = 0.0078125 k( 44) = ( 0.1250000 0.7085646 0.5523476), wk = 0.0078125 k( 45) = ( 0.1250000 0.7085646 -0.7364635), wk = 0.0039062 k( 46) = ( 0.1250000 -0.6141192 0.0000000), wk = 0.0039062 k( 47) = ( 0.1250000 -0.6141192 0.1841159), wk = 0.0078125 k( 48) = ( 0.1250000 -0.6141192 0.3682318), wk = 0.0078125 k( 49) = ( 0.1250000 -0.6141192 0.5523476), wk = 0.0078125 k( 50) = ( 0.1250000 -0.6141192 -0.7364635), wk = 0.0039062 k( 51) = ( 0.1250000 -0.4251643 0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 -0.4251643 0.1841159), wk = 0.0078125 k( 53) = ( 0.1250000 -0.4251643 0.3682318), wk = 0.0078125 k( 54) = ( 0.1250000 -0.4251643 0.5523476), wk = 0.0078125 k( 55) = ( 0.1250000 -0.4251643 -0.7364635), wk = 0.0039062 k( 56) = ( 0.1250000 -0.2362095 0.0000000), wk = 0.0039062 k( 57) = ( 0.1250000 -0.2362095 0.1841159), wk = 0.0078125 k( 58) = ( 0.1250000 -0.2362095 0.3682318), wk = 0.0078125 k( 59) = ( 0.1250000 -0.2362095 0.5523476), wk = 0.0078125 k( 60) = ( 0.1250000 -0.2362095 -0.7364635), wk = 0.0039062 k( 61) = ( 0.1250000 -0.0472547 0.0000000), wk = 0.0039062 k( 62) = ( 0.1250000 -0.0472547 0.1841159), wk = 0.0078125 k( 63) = ( 0.1250000 -0.0472547 0.3682318), wk = 0.0078125 k( 64) = ( 0.1250000 -0.0472547 0.5523476), wk = 0.0078125 k( 65) = ( 0.1250000 -0.0472547 -0.7364635), wk = 0.0039062 k( 66) = ( 0.2500000 0.2834002 -0.0000000), wk = 0.0039062 k( 67) = ( 0.2500000 0.2834002 0.1841159), wk = 0.0078125 k( 68) = ( 0.2500000 0.2834002 0.3682318), wk = 0.0078125 k( 69) = ( 0.2500000 0.2834002 0.5523476), wk = 0.0078125 k( 70) = ( 0.2500000 0.2834002 -0.7364635), wk = 0.0039062 k( 71) = ( 0.2500000 0.4723551 -0.0000000), wk = 0.0039062 k( 72) = ( 0.2500000 0.4723551 0.1841159), wk = 0.0078125 k( 73) = ( 0.2500000 0.4723551 0.3682318), wk = 0.0078125 k( 74) = ( 0.2500000 0.4723551 0.5523476), wk = 0.0078125 k( 75) = ( 0.2500000 0.4723551 -0.7364635), wk = 0.0039062 k( 76) = ( 0.2500000 0.6613099 -0.0000000), wk = 0.0039062 k( 77) = ( 0.2500000 0.6613099 0.1841159), wk = 0.0078125 k( 78) = ( 0.2500000 0.6613099 0.3682318), wk = 0.0078125 k( 79) = ( 0.2500000 0.6613099 0.5523476), wk = 0.0078125 k( 80) = ( 0.2500000 0.6613099 -0.7364635), wk = 0.0039062 k( 81) = ( 0.2500000 0.8502647 -0.0000000), wk = 0.0039062 k( 82) = ( 0.2500000 0.8502647 0.1841159), wk = 0.0078125 k( 83) = ( 0.2500000 0.8502647 0.3682318), wk = 0.0078125 k( 84) = ( 0.2500000 0.8502647 0.5523476), wk = 0.0078125 k( 85) = ( 0.2500000 0.8502647 -0.7364635), wk = 0.0039062 k( 86) = ( 0.2500000 -0.4724190 0.0000000), wk = 0.0039062 k( 87) = ( 0.2500000 -0.4724190 0.1841159), wk = 0.0078125 k( 88) = ( 0.2500000 -0.4724190 0.3682318), wk = 0.0078125 k( 89) = ( 0.2500000 -0.4724190 0.5523476), wk = 0.0078125 k( 90) = ( 0.2500000 -0.4724190 -0.7364635), wk = 0.0039062 k( 91) = ( 0.2500000 -0.2834642 0.0000000), wk = 0.0039062 k( 92) = ( 0.2500000 -0.2834642 0.1841159), wk = 0.0078125 k( 93) = ( 0.2500000 -0.2834642 0.3682318), wk = 0.0078125 k( 94) = ( 0.2500000 -0.2834642 0.5523476), wk = 0.0078125 k( 95) = ( 0.2500000 -0.2834642 -0.7364635), wk = 0.0039062 k( 96) = ( 0.2500000 -0.0945094 0.0000000), wk = 0.0039062 k( 97) = ( 0.2500000 -0.0945094 0.1841159), wk = 0.0078125 k( 98) = ( 0.2500000 -0.0945094 0.3682318), wk = 0.0078125 k( 99) = ( 0.2500000 -0.0945094 0.5523476), wk = 0.0078125 k( 100) = ( 0.2500000 -0.0945094 -0.7364635), wk = 0.0039062 k( 101) = ( 0.2500000 0.0944454 -0.0000000), wk = 0.0039062 k( 102) = ( 0.2500000 0.0944454 0.1841159), wk = 0.0078125 k( 103) = ( 0.2500000 0.0944454 0.3682318), wk = 0.0078125 k( 104) = ( 0.2500000 0.0944454 0.5523476), wk = 0.0078125 k( 105) = ( 0.2500000 0.0944454 -0.7364635), wk = 0.0039062 k( 106) = ( 0.3750000 0.4251004 -0.0000000), wk = 0.0039062 k( 107) = ( 0.3750000 0.4251004 0.1841159), wk = 0.0078125 k( 108) = ( 0.3750000 0.4251004 0.3682318), wk = 0.0078125 k( 109) = ( 0.3750000 0.4251004 0.5523476), wk = 0.0078125 k( 110) = ( 0.3750000 0.4251004 -0.7364635), wk = 0.0039062 k( 111) = ( 0.3750000 0.6140552 -0.0000000), wk = 0.0039062 k( 112) = ( 0.3750000 0.6140552 0.1841159), wk = 0.0078125 k( 113) = ( 0.3750000 0.6140552 0.3682318), wk = 0.0078125 k( 114) = ( 0.3750000 0.6140552 0.5523476), wk = 0.0078125 k( 115) = ( 0.3750000 0.6140552 -0.7364635), wk = 0.0039062 k( 116) = ( 0.3750000 0.8030100 -0.0000000), wk = 0.0039062 k( 117) = ( 0.3750000 0.8030100 0.1841159), wk = 0.0078125 k( 118) = ( 0.3750000 0.8030100 0.3682318), wk = 0.0078125 k( 119) = ( 0.3750000 0.8030100 0.5523476), wk = 0.0078125 k( 120) = ( 0.3750000 0.8030100 -0.7364635), wk = 0.0039062 k( 121) = ( 0.3750000 0.9919648 -0.0000000), wk = 0.0039062 k( 122) = ( 0.3750000 0.9919648 0.1841159), wk = 0.0078125 k( 123) = ( 0.3750000 0.9919648 0.3682318), wk = 0.0078125 k( 124) = ( 0.3750000 0.9919648 0.5523476), wk = 0.0078125 k( 125) = ( 0.3750000 0.9919648 -0.7364635), wk = 0.0039062 k( 126) = ( 0.3750000 -0.3307189 0.0000000), wk = 0.0039062 k( 127) = ( 0.3750000 -0.3307189 0.1841159), wk = 0.0078125 k( 128) = ( 0.3750000 -0.3307189 0.3682318), wk = 0.0078125 k( 129) = ( 0.3750000 -0.3307189 0.5523476), wk = 0.0078125 k( 130) = ( 0.3750000 -0.3307189 -0.7364635), wk = 0.0039062 k( 131) = ( 0.3750000 -0.1417641 0.0000000), wk = 0.0039062 k( 132) = ( 0.3750000 -0.1417641 0.1841159), wk = 0.0078125 k( 133) = ( 0.3750000 -0.1417641 0.3682318), wk = 0.0078125 k( 134) = ( 0.3750000 -0.1417641 0.5523476), wk = 0.0078125 k( 135) = ( 0.3750000 -0.1417641 -0.7364635), wk = 0.0039062 k( 136) = ( 0.3750000 0.0471907 -0.0000000), wk = 0.0039062 k( 137) = ( 0.3750000 0.0471907 0.1841159), wk = 0.0078125 k( 138) = ( 0.3750000 0.0471907 0.3682318), wk = 0.0078125 k( 139) = ( 0.3750000 0.0471907 0.5523476), wk = 0.0078125 k( 140) = ( 0.3750000 0.0471907 -0.7364635), wk = 0.0039062 k( 141) = ( 0.3750000 0.2361455 -0.0000000), wk = 0.0039062 k( 142) = ( 0.3750000 0.2361455 0.1841159), wk = 0.0078125 k( 143) = ( 0.3750000 0.2361455 0.3682318), wk = 0.0078125 k( 144) = ( 0.3750000 0.2361455 0.5523476), wk = 0.0078125 k( 145) = ( 0.3750000 0.2361455 -0.7364635), wk = 0.0039062 k( 146) = ( -0.5000000 -0.5668005 0.0000000), wk = 0.0019531 k( 147) = ( -0.5000000 -0.5668005 0.1841159), wk = 0.0039062 k( 148) = ( -0.5000000 -0.5668005 0.3682318), wk = 0.0039062 k( 149) = ( -0.5000000 -0.5668005 0.5523476), wk = 0.0039062 k( 150) = ( -0.5000000 -0.5668005 -0.7364635), wk = 0.0019531 k( 151) = ( -0.5000000 -0.3778457 0.0000000), wk = 0.0039062 k( 152) = ( -0.5000000 -0.3778457 0.1841159), wk = 0.0078125 k( 153) = ( -0.5000000 -0.3778457 0.3682318), wk = 0.0078125 k( 154) = ( -0.5000000 -0.3778457 0.5523476), wk = 0.0078125 k( 155) = ( -0.5000000 -0.3778457 -0.7364635), wk = 0.0039062 k( 156) = ( -0.5000000 -0.1888908 0.0000000), wk = 0.0039062 k( 157) = ( -0.5000000 -0.1888908 0.1841159), wk = 0.0078125 k( 158) = ( -0.5000000 -0.1888908 0.3682318), wk = 0.0078125 k( 159) = ( -0.5000000 -0.1888908 0.5523476), wk = 0.0078125 k( 160) = ( -0.5000000 -0.1888908 -0.7364635), wk = 0.0039062 k( 161) = ( -0.5000000 0.0000640 0.0000000), wk = 0.0039062 k( 162) = ( -0.5000000 0.0000640 0.1841159), wk = 0.0078125 k( 163) = ( -0.5000000 0.0000640 0.3682318), wk = 0.0078125 k( 164) = ( -0.5000000 0.0000640 0.5523476), wk = 0.0078125 k( 165) = ( -0.5000000 0.0000640 -0.7364635), wk = 0.0039062 k( 166) = ( -0.5000000 -1.3226198 0.0000000), wk = 0.0019531 k( 167) = ( -0.5000000 -1.3226198 0.1841159), wk = 0.0039062 k( 168) = ( -0.5000000 -1.3226198 0.3682318), wk = 0.0039062 k( 169) = ( -0.5000000 -1.3226198 0.5523476), wk = 0.0039062 k( 170) = ( -0.5000000 -1.3226198 -0.7364635), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0078125 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0078125 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0078125 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0039062 k( 12) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0078125 k( 13) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0078125 k( 14) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0078125 k( 15) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 16) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0039062 k( 17) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0078125 k( 18) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0078125 k( 19) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0078125 k( 20) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 21) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0019531 k( 22) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 23) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 24) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 25) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 26) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0039062 k( 27) = ( 0.1250000 -0.0000000 0.1250000), wk = 0.0078125 k( 28) = ( 0.1250000 -0.0000000 0.2500000), wk = 0.0078125 k( 29) = ( 0.1250000 -0.0000000 0.3750000), wk = 0.0078125 k( 30) = ( 0.1250000 -0.0000000 -0.5000000), wk = 0.0039062 k( 31) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0039062 k( 32) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0078125 k( 33) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0078125 k( 34) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0078125 k( 35) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 36) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0039062 k( 37) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0078125 k( 38) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0078125 k( 39) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0078125 k( 40) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 41) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0039062 k( 42) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0078125 k( 43) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0078125 k( 44) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0078125 k( 45) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 46) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0039062 k( 47) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0078125 k( 48) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0078125 k( 49) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0078125 k( 50) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 51) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0078125 k( 53) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0078125 k( 54) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0078125 k( 55) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0039062 k( 57) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0078125 k( 58) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0078125 k( 59) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0078125 k( 60) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 61) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0039062 k( 62) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0078125 k( 63) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0078125 k( 64) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0078125 k( 65) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 66) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0039062 k( 67) = ( 0.2500000 -0.0000000 0.1250000), wk = 0.0078125 k( 68) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0078125 k( 69) = ( 0.2500000 -0.0000000 0.3750000), wk = 0.0078125 k( 70) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0039062 k( 71) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0039062 k( 72) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0078125 k( 73) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0078125 k( 74) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0078125 k( 75) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 76) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0039062 k( 77) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0078125 k( 78) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0078125 k( 79) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0078125 k( 80) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 81) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0039062 k( 82) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0078125 k( 83) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0078125 k( 84) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0078125 k( 85) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 86) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0039062 k( 87) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0078125 k( 88) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0078125 k( 89) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0078125 k( 90) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 91) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0039062 k( 92) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0078125 k( 93) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0078125 k( 94) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0078125 k( 95) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0039062 k( 97) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0078125 k( 98) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0078125 k( 99) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0078125 k( 100) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 101) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0039062 k( 102) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0078125 k( 103) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0078125 k( 104) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0078125 k( 105) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062 k( 106) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0039062 k( 107) = ( 0.3750000 -0.0000000 0.1250000), wk = 0.0078125 k( 108) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0078125 k( 109) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0078125 k( 110) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0039062 k( 111) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0039062 k( 112) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0078125 k( 113) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0078125 k( 114) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0078125 k( 115) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 116) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0039062 k( 117) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0078125 k( 118) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0078125 k( 119) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0078125 k( 120) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 121) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0039062 k( 122) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0078125 k( 123) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0078125 k( 124) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0078125 k( 125) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 126) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0039062 k( 127) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0078125 k( 128) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0078125 k( 129) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0078125 k( 130) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 131) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0039062 k( 132) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0078125 k( 133) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0078125 k( 134) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0078125 k( 135) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0039062 k( 137) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0078125 k( 138) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0078125 k( 139) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0078125 k( 140) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 141) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0039062 k( 142) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0078125 k( 143) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0078125 k( 144) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0078125 k( 145) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 146) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0019531 k( 147) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 148) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 149) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 150) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 151) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0039062 k( 152) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0078125 k( 153) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0078125 k( 154) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0078125 k( 155) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 156) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0039062 k( 157) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0078125 k( 158) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0078125 k( 159) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0078125 k( 160) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 161) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0039062 k( 162) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0078125 k( 163) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0078125 k( 164) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0078125 k( 165) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 166) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0019531 k( 167) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 168) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 169) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 170) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 30489 G-vectors FFT dimensions: ( 54, 54, 36) Smooth grid: 13823 G-vectors FFT dimensions: ( 40, 40, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 108, 40) NL pseudopotentials 0.08 Mb ( 54, 96) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 849) G-vector shells 0.00 Mb ( 443) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 108, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 0.36 Mb ( 2916, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 31.99678, renormalised to 32.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 31.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 13.5 secs total energy = -248.75169313 Ry Harris-Foulkes estimate = -249.08295597 Ry estimated scf accuracy < 0.42468375 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 3.4 total cpu time spent up to now is 25.0 secs total energy = -248.79601007 Ry Harris-Foulkes estimate = -249.17768352 Ry estimated scf accuracy < 0.86695765 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 3.0 total cpu time spent up to now is 34.9 secs total energy = -248.96874554 Ry Harris-Foulkes estimate = -248.97284377 Ry estimated scf accuracy < 0.00931655 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-05, avg # of iterations = 2.7 total cpu time spent up to now is 45.2 secs total energy = -248.97101375 Ry Harris-Foulkes estimate = -248.97114925 Ry estimated scf accuracy < 0.00056997 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-06, avg # of iterations = 3.6 total cpu time spent up to now is 55.8 secs total energy = -248.97114165 Ry Harris-Foulkes estimate = -248.97115706 Ry estimated scf accuracy < 0.00003417 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 2.4 total cpu time spent up to now is 65.2 secs total energy = -248.97114804 Ry Harris-Foulkes estimate = -248.97114807 Ry estimated scf accuracy < 0.00000063 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-09, avg # of iterations = 3.4 total cpu time spent up to now is 76.5 secs total energy = -248.97114833 Ry Harris-Foulkes estimate = -248.97114838 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-10, avg # of iterations = 3.0 total cpu time spent up to now is 86.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1737 PWs) bands (ev): -36.8450 -36.8450 -36.6101 -36.6101 -14.5171 -14.5171 -13.9978 -13.9978 -12.5813 -12.5813 -12.2690 -12.2690 -11.9139 -11.9139 -11.7658 -11.7658 6.3484 6.3484 11.1735 11.1735 14.3659 14.3659 14.7107 14.7107 14.9193 14.9193 15.1072 15.1072 17.0833 17.0833 18.1285 18.1285 18.6593 18.6593 19.3453 19.3453 20.4626 20.4626 20.5032 20.5032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1841 ( 1759 PWs) bands (ev): -36.8318 -36.8318 -36.6145 -36.6145 -14.5079 -14.5079 -14.0304 -14.0304 -12.5630 -12.5630 -12.2857 -12.2857 -11.9374 -11.9374 -11.8222 -11.8222 6.5715 6.5715 11.3717 11.3717 13.6302 13.6302 14.5872 14.5872 15.3165 15.3165 15.3693 15.3693 16.7848 16.7848 17.5042 17.5042 18.6674 18.6674 19.5771 19.5771 20.3112 20.3112 20.5754 20.5754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3682 ( 1719 PWs) bands (ev): -36.7939 -36.7939 -36.6275 -36.6275 -14.4806 -14.4806 -14.1198 -14.1198 -12.5187 -12.5187 -12.3023 -12.3023 -12.0304 -12.0304 -11.9340 -11.9340 7.2005 7.2005 11.6569 11.6569 12.6160 12.6160 14.3561 14.3561 15.8133 15.8133 15.8690 15.8690 15.9789 15.9789 16.2712 16.2712 19.0376 19.0376 20.1808 20.1808 20.5000 20.5000 20.8387 20.8387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5523 ( 1711 PWs) bands (ev): -36.7442 -36.7442 -36.6536 -36.6536 -14.4320 -14.4320 -14.2395 -14.2395 -12.4616 -12.4616 -12.2881 -12.2881 -12.1639 -12.1639 -12.0330 -12.0330 8.1474 8.1474 10.6434 10.6434 13.0118 13.0118 14.2714 14.2714 14.9386 14.9386 15.1958 15.1958 16.1308 16.1308 16.1895 16.1895 20.2005 20.2005 20.9049 20.9049 20.9438 20.9438 21.3479 21.3479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7365 ( 1726 PWs) bands (ev): -36.6943 -36.6943 -36.6943 -36.6943 -14.3518 -14.3518 -14.3518 -14.3518 -12.3727 -12.3727 -12.3727 -12.3727 -12.1317 -12.1317 -12.1317 -12.1317 9.3259 9.3259 9.3259 9.3259 13.9165 13.9165 13.9165 13.9165 14.5223 14.5223 14.5223 14.5223 16.2393 16.2393 16.2393 16.2393 21.2434 21.2434 21.2434 21.2434 21.5521 21.5521 21.5521 21.5521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1890-0.0000 ( 1727 PWs) bands (ev): -36.8334 -36.8334 -36.6152 -36.6152 -14.5098 -14.5098 -14.0347 -14.0347 -12.5664 -12.5664 -12.2835 -12.2835 -11.9515 -11.9515 -11.7737 -11.7737 6.5775 6.5775 11.3718 11.3718 13.4739 13.4739 14.5444 14.5444 14.9085 14.9085 16.2294 16.2294 17.2913 17.2913 17.8415 17.8415 17.9892 17.9892 18.7906 18.7906 20.1751 20.1751 21.5082 21.5082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7070 0.7070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1890 0.1841 ( 1731 PWs) bands (ev): -36.8205 -36.8205 -36.6186 -36.6186 -14.5018 -14.5018 -14.0646 -14.0646 -12.5512 -12.5512 -12.2985 -12.2985 -11.9816 -11.9816 -11.8216 -11.8216 6.7821 6.7821 11.5546 11.5546 13.5513 13.5513 13.8320 13.8320 15.2375 15.2375 16.0895 16.0895 16.9795 16.9795 17.1335 17.1335 18.3740 18.3740 19.1678 19.1678 20.4391 20.4391 20.9776 20.9776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1890 0.3682 ( 1723 PWs) bands (ev): -36.7852 -36.7852 -36.6302 -36.6302 -14.4784 -14.4784 -14.1473 -14.1473 -12.5167 -12.5167 -12.3098 -12.3098 -12.0803 -12.0803 -11.9222 -11.9222 7.3583 7.3583 11.6808 11.6808 12.7770 12.7770 13.9698 13.9698 15.5518 15.5518 15.8918 15.8918 16.0813 16.0813 16.2463 16.2463 19.0956 19.0956 19.9125 19.9125 20.7186 20.7186 21.0680 21.0680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1890 0.5523 ( 1716 PWs) bands (ev): -36.7378 -36.7378 -36.6538 -36.6538 -14.4357 -14.4357 -14.2587 -14.2587 -12.4738 -12.4738 -12.2885 -12.2885 -12.2011 -12.2011 -12.0252 -12.0252 8.2279 8.2279 10.5871 10.5871 13.2061 13.2061 14.2375 14.2375 14.9945 14.9945 15.1660 15.1660 15.9160 15.9160 16.0492 16.0492 20.2186 20.2186 20.7557 20.7557 21.2594 21.2594 21.4081 21.4081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1890-0.7365 ( 1718 PWs) bands (ev): -36.6910 -36.6910 -36.6910 -36.6910 -14.3631 -14.3631 -14.3626 -14.3626 -12.4240 -12.4240 -12.3477 -12.3477 -12.1785 -12.1785 -12.0998 -12.0998 9.3168 9.3168 9.3333 9.3333 14.0187 14.0187 14.0307 14.0307 14.6030 14.6030 14.6131 14.6131 16.0120 16.0120 16.0181 16.0181 21.1456 21.1456 21.1827 21.1827 21.5786 21.5786 21.5799 21.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3779-0.0000 ( 1736 PWs) bands (ev): -36.8033 -36.8033 -36.6309 -36.6309 -14.4893 -14.4893 -14.1304 -14.1304 -12.5355 -12.5355 -12.3075 -12.3075 -12.0327 -12.0327 -11.8008 -11.8008 7.1278 7.1278 11.7486 11.7486 12.6883 12.6883 14.6240 14.6240 14.8337 14.8337 16.4869 16.4869 17.2557 17.2557 17.4408 17.4408 18.2053 18.2053 18.5711 18.5711 19.4247 19.4247 21.3920 21.3920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3779 0.1841 ( 1729 PWs) bands (ev): -36.7918 -36.7918 -36.6324 -36.6324 -14.4846 -14.4846 -14.1535 -14.1535 -12.5327 -12.5327 -12.3126 -12.3126 -12.0711 -12.0711 -11.8373 -11.8373 7.2847 7.2847 11.9089 11.9089 12.8410 12.8410 13.8982 13.8982 15.0152 15.0152 16.1607 16.1607 16.7477 16.7477 17.3009 17.3009 18.1341 18.1341 19.1756 19.1756 20.1273 20.1273 21.4327 21.4327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3779 0.3682 ( 1723 PWs) bands (ev): -36.7613 -36.7613 -36.6390 -36.6390 -14.4710 -14.4710 -14.2190 -14.2190 -12.5286 -12.5286 -12.3017 -12.3017 -12.1753 -12.1753 -11.9225 -11.9225 7.7300 7.7300 11.6523 11.6523 13.0201 13.0201 13.6327 13.6327 15.2603 15.2603 15.4934 15.4934 16.0285 16.0285 16.4325 16.4325 19.1657 19.1657 20.0859 20.0859 20.7520 20.7520 21.4249 21.4249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3779 0.5523 ( 1723 PWs) bands (ev): -36.7216 -36.7216 -36.6551 -36.6551 -14.4439 -14.4439 -14.3085 -14.3085 -12.5109 -12.5109 -12.3119 -12.3119 -12.2401 -12.2401 -12.0224 -12.0224 8.4214 8.4214 10.4721 10.4721 13.5650 13.5650 14.1403 14.1403 14.6907 14.6907 15.0476 15.0476 15.8780 15.8780 16.0800 16.0800 20.2197 20.2197 21.0619 21.0619 21.1877 21.1877 21.4537 21.4537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3779-0.7365 ( 1718 PWs) bands (ev): -36.6833 -36.6833 -36.6833 -36.6833 -14.3909 -14.3909 -14.3906 -14.3906 -12.4770 -12.4770 -12.3905 -12.3905 -12.1840 -12.1840 -12.0938 -12.0938 9.3304 9.3304 9.3501 9.3501 14.0925 14.0925 14.1377 14.1377 14.5771 14.5771 14.6080 14.6080 15.9581 15.9581 15.9744 15.9744 20.9413 20.9413 20.9484 20.9484 21.7219 21.7219 21.7341 21.7341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5669-0.0000 ( 1735 PWs) bands (ev): -36.7637 -36.7637 -36.6556 -36.6556 -14.4564 -14.4564 -14.2436 -14.2436 -12.5088 -12.5088 -12.3329 -12.3329 -12.0800 -12.0800 -11.8452 -11.8452 7.6347 7.6347 11.7507 11.7507 13.1886 13.1886 14.1363 14.1363 14.6647 14.6647 16.1307 16.1307 16.9363 16.9363 17.2433 17.2433 18.6219 18.6219 18.6594 18.6594 20.0144 20.0144 21.1319 21.1321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5669 0.1841 ( 1724 PWs) bands (ev): -36.7545 -36.7545 -36.6546 -36.6546 -14.4558 -14.4558 -14.2591 -14.2591 -12.5261 -12.5261 -12.3198 -12.3198 -12.1250 -12.1250 -11.8733 -11.8733 7.7478 7.7478 11.9085 11.9085 13.0604 13.0604 13.8574 13.8574 14.8733 14.8733 15.6476 15.6476 16.4969 16.4969 17.0167 17.0167 19.0210 19.0210 19.0888 19.0888 20.3875 20.3875 21.2254 21.2254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5669 0.3682 ( 1728 PWs) bands (ev): -36.7311 -36.7311 -36.6544 -36.6544 -14.4547 -14.4547 -14.3041 -14.3041 -12.5543 -12.5543 -12.2917 -12.2917 -12.2285 -12.2285 -11.9440 -11.9440 8.0806 8.0806 11.4779 11.4779 13.0174 13.0174 14.0867 14.0867 14.7869 14.7869 15.1373 15.1373 16.0391 16.0391 16.4638 16.4638 19.7787 19.7787 19.9334 19.9334 21.0722 21.0722 21.3608 21.3608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5669 0.5523 ( 1731 PWs) bands (ev): -36.7016 -36.7016 -36.6601 -36.6601 -14.4479 -14.4479 -14.3664 -14.3664 -12.5507 -12.5507 -12.3778 -12.3778 -12.2130 -12.2130 -12.0333 -12.0333 8.6265 8.6265 10.3757 10.3757 13.4648 13.4648 14.0605 14.0605 14.3627 14.3627 14.9420 14.9420 16.2425 16.2425 16.3715 16.3715 20.4519 20.4519 21.0418 21.0418 21.2901 21.2901 21.7317 21.7317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5669-0.7365 ( 1718 PWs) bands (ev): -36.6757 -36.6757 -36.6757 -36.6757 -14.4205 -14.4205 -14.4203 -14.4203 -12.5116 -12.5116 -12.4634 -12.4634 -12.1551 -12.1551 -12.1042 -12.1042 9.3856 9.3856 9.3975 9.3975 13.6924 13.6924 13.7170 13.7170 14.5980 14.5980 14.6128 14.6128 16.4688 16.4688 16.4759 16.4759 21.0002 21.0002 21.0023 21.0023 21.8939 21.8939 21.9040 21.9040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7558 0.0000 ( 1724 PWs) bands (ev): -36.7390 -36.7390 -36.6739 -36.6739 -14.4276 -14.4276 -14.3071 -14.3071 -12.4941 -12.4941 -12.3558 -12.3558 -12.0781 -12.0781 -11.8732 -11.8732 7.8099 7.8099 11.8239 11.8239 13.8449 13.8449 13.9222 13.9222 14.2637 14.2637 15.6611 15.6611 16.7774 16.7774 17.1430 17.1430 18.6933 18.6933 19.5349 19.5349 20.3798 20.3798 20.5025 20.5025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7558 0.1841 ( 1734 PWs) bands (ev): -36.7319 -36.7319 -36.6715 -36.6715 -14.4299 -14.4299 -14.3183 -14.3183 -12.5237 -12.5237 -12.3337 -12.3337 -12.1245 -12.1245 -11.8969 -11.8969 7.9123 7.9123 11.9034 11.9034 13.2408 13.2408 14.1836 14.1836 14.5865 14.5865 15.1920 15.1920 16.5047 16.5047 16.8162 16.8162 18.9573 18.9573 19.9795 19.9795 20.5454 20.5454 21.0873 21.0873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7558 0.3682 ( 1730 PWs) bands (ev): -36.7127 -36.7127 -36.6666 -36.6666 -14.4373 -14.4373 -14.3513 -14.3513 -12.5655 -12.5655 -12.3160 -12.3160 -12.2119 -12.2119 -11.9600 -11.9600 8.2174 8.2174 11.3467 11.3467 13.1893 13.1893 14.3598 14.3598 14.5079 14.5079 14.9167 14.9167 16.0698 16.0698 16.4169 16.4169 19.7507 19.7507 20.7457 20.7457 20.9264 20.9264 21.4144 21.4144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7558 0.5523 ( 1738 PWs) bands (ev): -36.6904 -36.6904 -36.6653 -36.6653 -14.4441 -14.4441 -14.3971 -14.3971 -12.5667 -12.5667 -12.4065 -12.4065 -12.1942 -12.1942 -12.0426 -12.0426 8.7220 8.7220 10.3298 10.3298 13.4157 13.4157 13.7389 13.7389 14.4768 14.4768 14.8813 14.8813 16.4604 16.4604 16.5140 16.5140 20.7691 20.7691 21.1325 21.1325 21.3553 21.3553 21.8024 21.8024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7558-0.7365 ( 1736 PWs) bands (ev): -36.6728 -36.6728 -36.6728 -36.6728 -14.4332 -14.4332 -14.4332 -14.4332 -12.5091 -12.5091 -12.5091 -12.5091 -12.1255 -12.1255 -12.1255 -12.1255 9.4276 9.4276 9.4276 9.4276 13.4549 13.4549 13.4549 13.4549 14.6214 14.6214 14.6214 14.6214 16.7596 16.7596 16.7596 16.7596 21.2210 21.2210 21.2210 21.2210 21.8896 21.8896 21.8896 21.8896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1417-0.0000 ( 1727 PWs) bands (ev): -36.8334 -36.8334 -36.6152 -36.6152 -14.5098 -14.5098 -14.0347 -14.0347 -12.5664 -12.5664 -12.2835 -12.2835 -11.9515 -11.9515 -11.7737 -11.7737 6.5775 6.5775 11.3718 11.3718 13.4739 13.4739 14.5444 14.5444 14.9085 14.9085 16.2294 16.2294 17.2913 17.2913 17.8415 17.8415 17.9892 17.9892 18.7906 18.7906 20.1751 20.1751 21.5082 21.5082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7070 0.7070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1417 0.1841 ( 1731 PWs) bands (ev): -36.8205 -36.8205 -36.6186 -36.6186 -14.5018 -14.5018 -14.0646 -14.0646 -12.5512 -12.5512 -12.2985 -12.2985 -11.9816 -11.9816 -11.8216 -11.8216 6.7821 6.7821 11.5546 11.5546 13.5513 13.5513 13.8320 13.8320 15.2375 15.2375 16.0895 16.0895 16.9795 16.9795 17.1335 17.1335 18.3740 18.3740 19.1678 19.1678 20.4391 20.4391 20.9776 20.9776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1417 0.3682 ( 1723 PWs) bands (ev): -36.7852 -36.7852 -36.6302 -36.6302 -14.4784 -14.4784 -14.1473 -14.1473 -12.5167 -12.5167 -12.3098 -12.3098 -12.0803 -12.0803 -11.9222 -11.9222 7.3583 7.3583 11.6808 11.6808 12.7770 12.7770 13.9698 13.9698 15.5518 15.5518 15.8918 15.8918 16.0813 16.0813 16.2463 16.2463 19.0956 19.0956 19.9125 19.9125 20.7186 20.7186 21.0680 21.0680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1417 0.5523 ( 1716 PWs) bands (ev): -36.7378 -36.7378 -36.6538 -36.6538 -14.4357 -14.4357 -14.2587 -14.2587 -12.4738 -12.4738 -12.2885 -12.2885 -12.2011 -12.2011 -12.0252 -12.0252 8.2279 8.2279 10.5871 10.5871 13.2061 13.2061 14.2375 14.2375 14.9945 14.9945 15.1660 15.1660 15.9160 15.9160 16.0492 16.0492 20.2186 20.2186 20.7558 20.7558 21.2594 21.2594 21.4081 21.4081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1417-0.7365 ( 1718 PWs) bands (ev): -36.6910 -36.6910 -36.6910 -36.6910 -14.3631 -14.3631 -14.3626 -14.3626 -12.4240 -12.4240 -12.3477 -12.3477 -12.1785 -12.1785 -12.0998 -12.0998 9.3168 9.3168 9.3333 9.3333 14.0187 14.0187 14.0307 14.0307 14.6030 14.6030 14.6131 14.6131 16.0120 16.0120 16.0181 16.0181 21.1456 21.1456 21.1827 21.1827 21.5786 21.5786 21.5799 21.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3307-0.0000 ( 1739 PWs) bands (ev): -36.8097 -36.8097 -36.6244 -36.6244 -14.5030 -14.5030 -14.1162 -14.1162 -12.5510 -12.5510 -12.3137 -12.3137 -12.0293 -12.0293 -11.7790 -11.7790 7.0712 7.0712 11.9792 11.9792 12.2889 12.2889 14.7428 14.7428 14.8179 14.8179 16.9203 16.9203 17.1925 17.1925 17.4992 17.4992 17.8917 17.8917 18.4925 18.4925 19.4981 19.4982 21.2227 21.2227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3307 0.1841 ( 1729 PWs) bands (ev): -36.7977 -36.7977 -36.6264 -36.6264 -14.4964 -14.4964 -14.1398 -14.1398 -12.5427 -12.5427 -12.3226 -12.3226 -12.0640 -12.0640 -11.8235 -11.8235 7.2298 7.2298 12.0601 12.0601 12.5442 12.5442 13.9248 13.9248 15.0189 15.0189 16.4817 16.4817 16.7554 16.7554 17.1738 17.1738 18.2537 18.2537 19.0371 19.0371 20.0553 20.0553 21.4625 21.4625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3307 0.3682 ( 1713 PWs) bands (ev): -36.7657 -36.7657 -36.6343 -36.6343 -14.4777 -14.4777 -14.2065 -14.2065 -12.5243 -12.5243 -12.3203 -12.3203 -12.1613 -12.1613 -11.9274 -11.9274 7.6785 7.6785 11.6289 11.6289 13.2266 13.2266 13.3266 13.3266 15.3225 15.3225 15.5967 15.5967 16.0599 16.0599 16.3715 16.3715 19.4091 19.4091 19.9399 19.9399 20.8031 20.8031 21.5027 21.5027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3307 0.5523 ( 1730 PWs) bands (ev): -36.7243 -36.7243 -36.6527 -36.6527 -14.4442 -14.4442 -14.2987 -14.2987 -12.4924 -12.4924 -12.3022 -12.3022 -12.2568 -12.2568 -12.0455 -12.0455 8.3724 8.3724 10.4305 10.4305 13.6531 13.6531 14.0752 14.0752 14.8092 14.8092 15.0777 15.0777 15.8143 15.8143 15.9648 15.9648 20.5759 20.5759 21.0280 21.0280 21.3343 21.3343 21.5334 21.5334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3307-0.7365 ( 1730 PWs) bands (ev): -36.6836 -36.6836 -36.6836 -36.6836 -14.3871 -14.3871 -14.3832 -14.3832 -12.4392 -12.4392 -12.3924 -12.3924 -12.1911 -12.1911 -12.1369 -12.1369 9.2862 9.2862 9.3011 9.3011 14.1522 14.1522 14.1756 14.1756 14.6861 14.6861 14.6887 14.6887 15.7978 15.7978 15.8188 15.8188 21.4062 21.4062 21.4348 21.4348 21.5651 21.5651 21.6205 21.6205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5196-0.0000 ( 1742 PWs) bands (ev): -36.7736 -36.7736 -36.6459 -36.6459 -14.4756 -14.4756 -14.2237 -14.2237 -12.5206 -12.5206 -12.3432 -12.3432 -12.0832 -12.0832 -11.8171 -11.8171 7.6114 7.6114 11.6885 11.6885 12.8814 12.8814 14.2497 14.2497 14.6630 14.6630 16.8054 16.8054 17.1385 17.1385 17.4823 17.4823 17.7690 17.7690 18.4503 18.4503 19.8476 19.8476 20.9464 20.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5196 0.1841 ( 1732 PWs) bands (ev): -36.7636 -36.7636 -36.6456 -36.6456 -14.4727 -14.4727 -14.2402 -14.2402 -12.5306 -12.5306 -12.3352 -12.3352 -12.1239 -12.1239 -11.8539 -11.8539 7.7165 7.7165 11.9592 11.9592 12.7078 12.7078 13.7850 13.7850 14.9452 14.9452 16.1421 16.1421 16.5809 16.5809 17.1255 17.1255 18.6968 18.6968 18.9445 18.9445 20.1655 20.1655 21.3123 21.3123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5196 0.3682 ( 1720 PWs) bands (ev): -36.7379 -36.7379 -36.6473 -36.6473 -14.4654 -14.4654 -14.2881 -14.2881 -12.5470 -12.5470 -12.3069 -12.3069 -12.2259 -12.2259 -11.9436 -11.9436 8.0293 8.0293 11.5306 11.5306 12.7953 12.7953 13.8590 13.8590 15.1810 15.1810 15.2571 15.2571 16.0073 16.0073 16.5388 16.5388 19.8667 19.8667 19.9485 19.9485 20.7597 20.7597 21.6106 21.6106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5196 0.5523 ( 1726 PWs) bands (ev): -36.7054 -36.7054 -36.6562 -36.6562 -14.4506 -14.4506 -14.3548 -14.3548 -12.5356 -12.5356 -12.3576 -12.3576 -12.2415 -12.2415 -12.0508 -12.0508 8.5542 8.5542 10.3220 10.3220 13.5750 13.5750 13.9421 13.9421 14.6543 14.6543 14.9370 14.9370 16.1722 16.1722 16.2787 16.2787 20.9152 20.9152 21.0412 21.0412 21.3470 21.3470 21.5567 21.5567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5196-0.7365 ( 1728 PWs) bands (ev): -36.6759 -36.6759 -36.6759 -36.6759 -14.4203 -14.4203 -14.4101 -14.4101 -12.4939 -12.4939 -12.4416 -12.4416 -12.1762 -12.1762 -12.1357 -12.1357 9.3122 9.3122 9.3127 9.3127 13.8797 13.8797 13.8851 13.8851 14.6483 14.6483 14.6612 14.6612 16.2854 16.2854 16.2907 16.2907 21.3523 21.3523 21.3673 21.3673 21.7779 21.7779 21.8094 21.8094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7086-0.0000 ( 1725 PWs) bands (ev): -36.7391 -36.7391 -36.6738 -36.6738 -14.4293 -14.4293 -14.3053 -14.3053 -12.4859 -12.4859 -12.3664 -12.3664 -12.0783 -12.0783 -11.8707 -11.8707 7.8106 7.8106 11.8471 11.8471 13.8278 13.8278 13.9066 13.9066 14.0803 14.0803 15.9987 15.9987 16.9638 16.9638 17.2243 17.2243 18.3245 18.3245 18.8227 18.8227 20.4785 20.4785 21.1696 21.1696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7086 0.1841 ( 1726 PWs) bands (ev): -36.7317 -36.7317 -36.6714 -36.6714 -14.4309 -14.4309 -14.3172 -14.3172 -12.5187 -12.5187 -12.3428 -12.3428 -12.1207 -12.1207 -11.8966 -11.8966 7.9124 7.9124 11.9921 11.9921 13.0350 13.0350 14.1369 14.1369 14.5308 14.5308 15.5194 15.5194 16.6017 16.6017 16.8450 16.8450 18.6321 18.6321 19.6351 19.6351 20.5106 20.5106 21.4081 21.4082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7086 0.3682 ( 1734 PWs) bands (ev): -36.7129 -36.7129 -36.6666 -36.6666 -14.4373 -14.4373 -14.3515 -14.3515 -12.5655 -12.5655 -12.3194 -12.3194 -12.2070 -12.2070 -11.9615 -11.9615 8.2156 8.2156 11.4307 11.4307 12.9157 12.9157 14.2281 14.2281 14.8107 14.8107 15.0726 15.0726 15.9835 15.9835 16.4700 16.4700 19.5660 19.5660 20.6791 20.6791 20.8472 20.8472 21.4551 21.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7086 0.5523 ( 1726 PWs) bands (ev): -36.6901 -36.6901 -36.6651 -36.6651 -14.4442 -14.4442 -14.3968 -14.3968 -12.5777 -12.5777 -12.3799 -12.3799 -12.2165 -12.2165 -12.0358 -12.0358 8.7184 8.7184 10.3506 10.3506 13.2477 13.2477 13.7842 13.7842 14.5871 14.5871 14.8997 14.8997 16.4673 16.4673 16.5497 16.5497 20.6374 20.6374 21.1375 21.1375 21.4005 21.4005 21.7239 21.7239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7086-0.7365 ( 1732 PWs) bands (ev): -36.6727 -36.6727 -36.6727 -36.6727 -14.4404 -14.4404 -14.4259 -14.4259 -12.5648 -12.5648 -12.4336 -12.4336 -12.1948 -12.1948 -12.0763 -12.0763 9.4191 9.4191 9.4361 9.4361 13.4362 13.4362 13.4496 13.4496 14.6155 14.6155 14.6357 14.6357 16.7837 16.7837 16.8110 16.8110 21.2008 21.2008 21.2085 21.2085 21.8333 21.8333 21.8349 21.8349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6141 0.0000 ( 1732 PWs) bands (ev): -36.7457 -36.7457 -36.6738 -36.6738 -14.4231 -14.4231 -14.2776 -14.2776 -12.4808 -12.4808 -12.3328 -12.3328 -12.0702 -12.0702 -11.8873 -11.8873 7.6657 7.6657 11.9965 11.9965 13.3716 13.3716 13.9687 13.9687 14.7686 14.7686 15.5431 15.5431 16.8609 16.8609 17.1307 17.1307 18.5911 18.5911 19.5372 19.5372 20.2916 20.2916 20.5762 20.5762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6141 0.1841 ( 1733 PWs) bands (ev): -36.7382 -36.7382 -36.6715 -36.6715 -14.4256 -14.4256 -14.2920 -14.2920 -12.5115 -12.5115 -12.3150 -12.3150 -12.1135 -12.1135 -11.9051 -11.9051 7.7905 7.7905 12.0557 12.0557 13.2515 13.2515 13.9047 13.9047 14.8575 14.8575 15.1893 15.1893 16.4541 16.4541 16.9404 16.9404 18.8184 18.8184 19.5305 19.5305 20.7852 20.7852 20.9744 20.9744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6141 0.3682 ( 1731 PWs) bands (ev): -36.7183 -36.7183 -36.6673 -36.6673 -14.4338 -14.4338 -14.3325 -14.3325 -12.5618 -12.5618 -12.3006 -12.3006 -12.1979 -12.1979 -11.9512 -11.9512 8.1533 8.1533 11.5215 11.5215 13.1569 13.1569 14.0790 14.0790 14.6226 14.6226 15.1086 15.1086 16.1153 16.1153 16.3552 16.3552 19.2874 19.2874 20.0909 20.0909 21.1137 21.1137 21.5613 21.5613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6141 0.5523 ( 1730 PWs) bands (ev): -36.6947 -36.6947 -36.6670 -36.6670 -14.4411 -14.4411 -14.3856 -14.3856 -12.5841 -12.5841 -12.3656 -12.3656 -12.2056 -12.2056 -12.0046 -12.0046 8.7329 8.7329 10.4809 10.4809 13.2681 13.2681 13.6522 13.6522 14.5718 14.5718 15.0371 15.0371 16.3270 16.3270 16.5236 16.5236 19.8758 19.8758 20.9793 20.9793 21.0933 21.0933 21.9864 21.9864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6141-0.7365 ( 1732 PWs) bands (ev): -36.6759 -36.6759 -36.6759 -36.6759 -14.4349 -14.4349 -14.4204 -14.4204 -12.5811 -12.5811 -12.4128 -12.4128 -12.1902 -12.1902 -12.0319 -12.0319 9.5000 9.5000 9.5304 9.5304 13.3360 13.3360 13.3629 13.3629 14.6924 14.6924 14.7254 14.7254 16.6968 16.6968 16.7192 16.7192 20.5681 20.5681 20.5738 20.5738 21.8479 21.8479 21.8554 21.8554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4252 0.0000 ( 1731 PWs) bands (ev): -36.7854 -36.7854 -36.6491 -36.6491 -14.4515 -14.4515 -14.1693 -14.1693 -12.4925 -12.4925 -12.2940 -12.2940 -12.0420 -12.0420 -11.8565 -11.8565 7.2662 7.2662 11.6240 11.6240 13.2530 13.2530 14.3768 14.3768 14.8919 14.8919 15.7041 15.7041 16.9802 16.9802 17.5415 17.5415 18.7263 18.7263 18.9004 18.9004 19.6706 19.6706 21.1884 21.1884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4252 0.1841 ( 1731 PWs) bands (ev): -36.7753 -36.7753 -36.6493 -36.6493 -14.4516 -14.4516 -14.1913 -14.1913 -12.5052 -12.5052 -12.2919 -12.2919 -12.0844 -12.0844 -11.8746 -11.8746 7.4200 7.4200 11.8163 11.8163 13.2798 13.2798 13.8600 13.8600 15.0465 15.0465 15.4817 15.4817 16.6544 16.6544 17.3323 17.3323 18.3603 18.3603 19.2950 19.2950 20.4337 20.4337 21.0396 21.0396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4252 0.3682 ( 1727 PWs) bands (ev): -36.7486 -36.7486 -36.6520 -36.6520 -14.4509 -14.4509 -14.2527 -14.2527 -12.5342 -12.5342 -12.2822 -12.2822 -12.1787 -12.1787 -11.9204 -11.9204 7.8597 7.8597 11.7369 11.7369 12.8471 12.8471 13.9853 13.9853 14.9588 14.9588 15.4246 15.4246 15.9728 15.9728 16.6369 16.6369 18.8188 18.8188 19.9436 19.9436 20.7601 20.7601 21.3089 21.3089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4252 0.5523 ( 1725 PWs) bands (ev): -36.7146 -36.7146 -36.6621 -36.6621 -14.4412 -14.4412 -14.3344 -14.3344 -12.5487 -12.5487 -12.3366 -12.3366 -12.1933 -12.1933 -11.9788 -11.9788 8.5478 8.5478 10.5857 10.5857 13.3035 13.3035 14.0078 14.0078 14.6856 14.6856 15.1697 15.1697 16.0323 16.0323 16.3260 16.3260 19.3981 19.3981 20.6755 20.6755 21.0332 21.0332 21.4632 21.4632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4252-0.7365 ( 1720 PWs) bands (ev): -36.6833 -36.6833 -36.6833 -36.6833 -14.4095 -14.4095 -14.3990 -14.3990 -12.5439 -12.5439 -12.3867 -12.3867 -12.1661 -12.1661 -12.0142 -12.0142 9.4469 9.4469 9.4798 9.4798 13.6948 13.6948 13.7291 13.7291 14.7757 14.7757 14.8176 14.8176 16.2535 16.2535 16.2659 16.2659 20.0666 20.0666 20.0716 20.0716 21.8095 21.8095 21.8166 21.8166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2362 0.0000 ( 1724 PWs) bands (ev): -36.8200 -36.8200 -36.6290 -36.6290 -14.4782 -14.4782 -14.0671 -14.0671 -12.5221 -12.5221 -12.2760 -12.2760 -11.9648 -11.9648 -11.8222 -11.8222 6.7531 6.7531 11.2608 11.2608 13.6661 13.6661 14.6508 14.6508 14.7796 14.7796 15.7918 15.7918 16.9355 16.9355 18.0357 18.0357 18.4636 18.4636 19.0551 19.0551 19.8588 19.8588 21.1536 21.1536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0734 0.0734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2362 0.1841 ( 1722 PWs) bands (ev): -36.8079 -36.8079 -36.6312 -36.6312 -14.4748 -14.4748 -14.0963 -14.0963 -12.5166 -12.5166 -12.2866 -12.2866 -12.0061 -12.0061 -11.8467 -11.8467 6.9448 6.9448 11.4899 11.4899 13.4613 13.4613 14.1021 14.1021 15.0938 15.0938 15.7322 15.7322 17.2216 17.2216 17.3204 17.3204 18.0019 18.0019 19.4887 19.4887 20.2477 20.2477 21.0251 21.0251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4861 0.4861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2362 0.3682 ( 1721 PWs) bands (ev): -36.7756 -36.7756 -36.6398 -36.6398 -14.4637 -14.4637 -14.1766 -14.1766 -12.5105 -12.5105 -12.2915 -12.2915 -12.1110 -12.1110 -11.9025 -11.9025 7.4862 7.4862 11.7997 11.7997 12.5043 12.5043 14.2232 14.2232 15.3473 15.3473 15.7491 15.7491 16.1567 16.1567 16.6512 16.6512 18.6540 18.6540 19.8797 19.8797 20.4146 20.4146 21.2464 21.2464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2362 0.5523 ( 1715 PWs) bands (ev): -36.7326 -36.7326 -36.6589 -36.6589 -14.4366 -14.4366 -14.2828 -14.2828 -12.4988 -12.4988 -12.3209 -12.3209 -12.1625 -12.1625 -11.9761 -11.9761 8.3107 8.3107 10.6170 10.6170 13.1555 13.1555 14.3228 14.3228 15.1144 15.1144 15.2383 15.2383 15.8602 15.8602 16.2244 16.2244 19.5257 19.5257 20.4053 20.4053 20.9405 20.9405 21.1233 21.1233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2362-0.7365 ( 1716 PWs) bands (ev): -36.6908 -36.6908 -36.6908 -36.6908 -14.3799 -14.3799 -14.3753 -14.3753 -12.4740 -12.4740 -12.3807 -12.3807 -12.1251 -12.1251 -12.0329 -12.0329 9.3567 9.3567 9.3781 9.3781 14.0239 14.0239 14.0412 14.0412 14.7644 14.7644 14.7857 14.7857 16.0390 16.0390 16.0462 16.0462 20.1701 20.1701 20.1902 20.1902 21.6505 21.6505 21.6539 21.6539 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0473 0.0000 ( 1734 PWs) bands (ev): -36.8378 -36.8378 -36.6174 -36.6174 -14.4998 -14.4998 -14.0155 -14.0155 -12.5561 -12.5561 -12.2659 -12.2659 -11.9205 -11.9205 -11.7936 -11.7936 6.4536 6.4536 11.1291 11.1291 14.2403 14.2403 14.7030 14.7030 14.8924 14.8924 15.2942 15.2942 16.8361 16.8361 18.3070 18.3070 18.7223 18.7223 19.2292 19.2292 20.2394 20.2394 20.6174 20.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0473 0.1841 ( 1735 PWs) bands (ev): -36.8246 -36.8246 -36.6210 -36.6210 -14.4933 -14.4933 -14.0477 -14.0477 -12.5420 -12.5420 -12.2807 -12.2807 -11.9543 -11.9543 -11.8332 -11.8332 6.6681 6.6681 11.3503 11.3503 13.5492 13.5492 14.6137 14.6137 15.1421 15.1421 15.5375 15.5375 16.7427 16.7427 17.6541 17.6541 18.7297 18.7297 19.1884 19.1884 20.3819 20.3819 20.6822 20.6822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0473 0.3682 ( 1725 PWs) bands (ev): -36.7892 -36.7892 -36.6325 -36.6325 -14.4731 -14.4731 -14.1362 -14.1362 -12.5118 -12.5118 -12.2930 -12.2930 -12.0629 -12.0629 -11.9095 -11.9095 7.2732 7.2732 11.7305 11.7305 12.4633 12.4633 14.4364 14.4364 15.5470 15.5470 15.8270 15.8270 16.3587 16.3587 16.3968 16.3968 19.0685 19.0685 19.3569 19.3569 20.7022 20.7022 21.0828 21.0828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0473 0.5523 ( 1712 PWs) bands (ev): -36.7413 -36.7413 -36.6564 -36.6564 -14.4333 -14.4333 -14.2533 -14.2533 -12.4732 -12.4732 -12.3044 -12.3044 -12.1533 -12.1533 -11.9972 -11.9972 8.1864 8.1864 10.6398 10.6398 13.0112 13.0112 14.3800 14.3800 15.0036 15.0036 15.3121 15.3121 16.0720 16.0720 16.2188 16.2188 19.9063 19.9063 20.1469 20.1469 21.2029 21.2029 21.2791 21.2791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0473-0.7365 ( 1710 PWs) bands (ev): -36.6939 -36.6939 -36.6939 -36.6939 -14.3607 -14.3607 -14.3607 -14.3607 -12.3993 -12.3993 -12.3993 -12.3993 -12.0937 -12.0937 -12.0937 -12.0937 9.3320 9.3320 9.3320 9.3320 14.0008 14.0008 14.0008 14.0008 14.6381 14.6381 14.6381 14.6381 16.1724 16.1724 16.1724 16.1724 20.6751 20.6751 20.6751 20.6751 21.5358 21.5358 21.5358 21.5358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2834-0.0000 ( 1736 PWs) bands (ev): -36.8033 -36.8033 -36.6309 -36.6309 -14.4893 -14.4893 -14.1304 -14.1304 -12.5355 -12.5355 -12.3075 -12.3075 -12.0327 -12.0327 -11.8008 -11.8008 7.1278 7.1278 11.7486 11.7486 12.6883 12.6883 14.6240 14.6240 14.8337 14.8337 16.4869 16.4869 17.2557 17.2557 17.4408 17.4408 18.2053 18.2053 18.5711 18.5711 19.4247 19.4247 21.3920 21.3920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2834 0.1841 ( 1729 PWs) bands (ev): -36.7918 -36.7918 -36.6324 -36.6324 -14.4846 -14.4846 -14.1535 -14.1535 -12.5327 -12.5327 -12.3126 -12.3126 -12.0711 -12.0711 -11.8373 -11.8373 7.2847 7.2847 11.9089 11.9089 12.8410 12.8410 13.8982 13.8982 15.0152 15.0152 16.1607 16.1607 16.7477 16.7477 17.3009 17.3009 18.1341 18.1341 19.1756 19.1756 20.1273 20.1273 21.4327 21.4327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2834 0.3682 ( 1723 PWs) bands (ev): -36.7613 -36.7613 -36.6390 -36.6390 -14.4710 -14.4710 -14.2190 -14.2190 -12.5286 -12.5286 -12.3017 -12.3017 -12.1753 -12.1753 -11.9225 -11.9225 7.7300 7.7300 11.6523 11.6523 13.0201 13.0201 13.6327 13.6327 15.2603 15.2603 15.4934 15.4934 16.0285 16.0285 16.4325 16.4325 19.1657 19.1657 20.0859 20.0859 20.7520 20.7520 21.4249 21.4249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2834 0.5523 ( 1723 PWs) bands (ev): -36.7216 -36.7216 -36.6551 -36.6551 -14.4439 -14.4439 -14.3085 -14.3085 -12.5109 -12.5109 -12.3119 -12.3119 -12.2401 -12.2401 -12.0224 -12.0224 8.4214 8.4214 10.4721 10.4721 13.5650 13.5650 14.1403 14.1403 14.6907 14.6907 15.0476 15.0476 15.8780 15.8780 16.0800 16.0800 20.2197 20.2197 21.0619 21.0619 21.1877 21.1877 21.4537 21.4537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2834-0.7365 ( 1718 PWs) bands (ev): -36.6833 -36.6833 -36.6833 -36.6833 -14.3909 -14.3909 -14.3906 -14.3906 -12.4770 -12.4770 -12.3905 -12.3905 -12.1840 -12.1840 -12.0938 -12.0938 9.3304 9.3304 9.3501 9.3501 14.0925 14.0925 14.1377 14.1377 14.5771 14.5771 14.6080 14.6080 15.9581 15.9581 15.9744 15.9744 20.9413 20.9413 20.9484 20.9484 21.7219 21.7219 21.7341 21.7341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.0000 ( 1742 PWs) bands (ev): -36.7736 -36.7736 -36.6459 -36.6459 -14.4756 -14.4756 -14.2237 -14.2237 -12.5206 -12.5206 -12.3432 -12.3432 -12.0832 -12.0832 -11.8171 -11.8171 7.6114 7.6114 11.6885 11.6885 12.8814 12.8814 14.2497 14.2497 14.6630 14.6630 16.8054 16.8054 17.1385 17.1385 17.4823 17.4823 17.7690 17.7690 18.4503 18.4503 19.8476 19.8476 20.9464 20.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4724 0.1841 ( 1732 PWs) bands (ev): -36.7636 -36.7636 -36.6456 -36.6456 -14.4727 -14.4727 -14.2402 -14.2402 -12.5306 -12.5306 -12.3352 -12.3352 -12.1239 -12.1239 -11.8539 -11.8539 7.7165 7.7165 11.9592 11.9592 12.7078 12.7078 13.7850 13.7850 14.9452 14.9452 16.1421 16.1421 16.5809 16.5809 17.1255 17.1255 18.6968 18.6968 18.9445 18.9445 20.1655 20.1655 21.3123 21.3123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724 0.3682 ( 1720 PWs) bands (ev): -36.7379 -36.7379 -36.6473 -36.6473 -14.4654 -14.4654 -14.2881 -14.2881 -12.5470 -12.5470 -12.3069 -12.3069 -12.2259 -12.2259 -11.9436 -11.9436 8.0293 8.0293 11.5306 11.5306 12.7953 12.7953 13.8590 13.8590 15.1810 15.1810 15.2571 15.2571 16.0073 16.0073 16.5388 16.5388 19.8667 19.8667 19.9485 19.9485 20.7597 20.7597 21.6106 21.6106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724 0.5523 ( 1726 PWs) bands (ev): -36.7054 -36.7054 -36.6562 -36.6562 -14.4506 -14.4506 -14.3548 -14.3548 -12.5356 -12.5356 -12.3576 -12.3576 -12.2415 -12.2415 -12.0508 -12.0508 8.5542 8.5542 10.3220 10.3220 13.5750 13.5750 13.9421 13.9421 14.6543 14.6543 14.9370 14.9370 16.1722 16.1722 16.2787 16.2787 20.9152 20.9152 21.0412 21.0412 21.3470 21.3470 21.5567 21.5567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.7365 ( 1728 PWs) bands (ev): -36.6759 -36.6759 -36.6759 -36.6759 -14.4203 -14.4203 -14.4101 -14.4101 -12.4939 -12.4939 -12.4416 -12.4416 -12.1762 -12.1762 -12.1357 -12.1357 9.3122 9.3122 9.3127 9.3127 13.8797 13.8797 13.8851 13.8851 14.6483 14.6483 14.6612 14.6612 16.2854 16.2854 16.2907 16.2907 21.3523 21.3523 21.3673 21.3673 21.7779 21.7779 21.8094 21.8094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6613-0.0000 ( 1723 PWs) bands (ev): -36.7389 -36.7389 -36.6739 -36.6739 -14.4309 -14.4309 -14.3035 -14.3035 -12.4761 -12.4761 -12.3786 -12.3786 -12.0785 -12.0785 -11.8682 -11.8682 7.8112 7.8112 11.8717 11.8717 13.8021 13.8021 13.8916 13.8916 13.9443 13.9443 16.3376 16.3376 17.2447 17.2447 17.4868 17.4868 17.7471 17.7471 18.2754 18.2754 20.4889 20.4889 21.3201 21.3201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6613 0.1841 ( 1725 PWs) bands (ev): -36.7317 -36.7317 -36.6713 -36.6713 -14.4318 -14.4318 -14.3162 -14.3162 -12.5131 -12.5131 -12.3521 -12.3521 -12.1172 -12.1172 -11.8964 -11.8964 7.9125 7.9125 12.1164 12.1164 12.8124 12.8124 14.0665 14.0665 14.5487 14.5487 15.7918 15.7918 16.7367 16.7367 16.8684 16.8684 18.2887 18.2887 19.3945 19.3945 20.5008 20.5008 21.4226 21.4226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6613 0.3682 ( 1723 PWs) bands (ev): -36.7127 -36.7127 -36.6663 -36.6663 -14.4371 -14.4371 -14.3515 -14.3515 -12.5654 -12.5654 -12.3224 -12.3224 -12.2024 -12.2024 -11.9631 -11.9631 8.2138 8.2138 11.5363 11.5363 12.6687 12.6687 14.1458 14.1458 15.0758 15.0758 15.1921 15.1921 15.8882 15.8882 16.5129 16.5129 19.3934 19.3934 20.6483 20.6483 20.7374 20.7374 21.5130 21.5130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6613 0.5523 ( 1732 PWs) bands (ev): -36.6902 -36.6902 -36.6652 -36.6652 -14.4444 -14.4444 -14.3966 -14.3966 -12.5870 -12.5870 -12.3482 -12.3482 -12.2448 -12.2448 -12.0300 -12.0300 8.7147 8.7147 10.3718 10.3718 13.1245 13.1245 13.7923 13.7923 14.6982 14.6982 14.9081 14.9081 16.4816 16.4816 16.5806 16.5806 20.5219 20.5219 21.1427 21.1427 21.4263 21.4263 21.6516 21.6516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6613-0.7365 ( 1728 PWs) bands (ev): -36.6727 -36.6727 -36.6727 -36.6727 -14.4433 -14.4433 -14.4228 -14.4228 -12.5850 -12.5850 -12.3837 -12.3837 -12.2421 -12.2421 -12.0588 -12.0588 9.4156 9.4156 9.4397 9.4397 13.4219 13.4219 13.4403 13.4403 14.6156 14.6156 14.6436 14.6436 16.8162 16.8162 16.8554 16.8554 21.1786 21.1786 21.1919 21.1919 21.7798 21.7798 21.7815 21.7815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8503-0.0000 ( 1717 PWs) bands (ev): -36.7222 -36.7222 -36.6970 -36.6970 -14.3867 -14.3867 -14.3143 -14.3143 -12.4454 -12.4454 -12.3511 -12.3511 -12.0578 -12.0578 -11.9199 -11.9199 7.6862 7.6862 12.4419 12.4419 13.0463 13.0463 13.8512 13.8512 14.8798 14.8798 15.4681 15.4681 16.6215 16.6215 17.5124 17.5124 18.3043 18.3043 19.3441 19.3441 20.3606 20.3606 21.0031 21.0031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8503 0.1841 ( 1722 PWs) bands (ev): -36.7164 -36.7164 -36.6930 -36.6930 -14.3903 -14.3903 -14.3291 -14.3291 -12.4939 -12.4939 -12.3258 -12.3258 -12.0925 -12.0925 -11.9336 -11.9336 7.8196 7.8196 12.4309 12.4309 12.9748 12.9748 13.8028 13.8028 14.8698 14.8698 15.2715 15.2715 16.3486 16.3486 17.1651 17.1651 18.2046 18.2046 19.9410 19.9410 20.4499 20.4499 21.1182 21.1183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8503 0.3682 ( 1731 PWs) bands (ev): -36.7018 -36.7018 -36.6839 -36.6839 -14.4046 -14.4046 -14.3669 -14.3669 -12.5660 -12.5660 -12.3143 -12.3143 -12.1639 -12.1639 -11.9624 -11.9624 8.2045 8.2045 11.6608 11.6608 13.0239 13.0239 13.7863 13.7863 14.9733 14.9733 15.1705 15.1705 16.1857 16.1857 16.2773 16.2773 18.7272 18.7272 20.4264 20.4264 20.9785 20.9786 21.4598 21.4598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8503 0.5523 ( 1728 PWs) bands (ev): -36.6856 -36.6856 -36.6759 -36.6759 -14.4298 -14.4298 -14.4055 -14.4055 -12.6098 -12.6098 -12.3425 -12.3425 -12.2133 -12.2133 -11.9837 -11.9837 8.8108 8.8108 10.5884 10.5884 13.0153 13.0153 13.3838 13.3838 14.8122 14.8122 15.1596 15.1596 16.3763 16.3763 16.6521 16.6521 19.4309 19.4309 20.7965 20.7965 21.2214 21.2214 21.8363 21.8363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8503-0.7365 ( 1728 PWs) bands (ev): -36.6757 -36.6757 -36.6757 -36.6757 -14.4449 -14.4449 -14.4204 -14.4204 -12.6209 -12.6209 -12.3640 -12.3640 -12.2282 -12.2282 -11.9901 -11.9901 9.5907 9.5907 9.6364 9.6364 13.0686 13.0686 13.0878 13.0878 14.8143 14.8143 14.8535 14.8535 16.8596 16.8596 16.8923 16.8923 20.2599 20.2599 20.2719 20.2719 21.7259 21.7259 21.7395 21.7395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4724 0.0000 ( 1730 PWs) bands (ev): -36.7606 -36.7606 -36.6743 -36.6743 -14.4001 -14.4001 -14.2215 -14.2215 -12.4370 -12.4370 -12.2838 -12.2838 -12.0562 -12.0562 -11.9167 -11.9167 7.4066 7.4066 11.7017 11.7017 13.5743 13.5743 14.1689 14.1689 14.8636 14.8636 15.3801 15.3801 16.3109 16.3109 18.0030 18.0030 18.9507 18.9507 19.5522 19.5522 20.0822 20.0822 20.6027 20.6027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4666 0.4666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4724 0.1841 ( 1733 PWs) bands (ev): -36.7525 -36.7525 -36.6726 -36.6726 -14.4053 -14.4053 -14.2420 -14.2420 -12.4707 -12.4707 -12.2812 -12.2812 -12.0850 -12.0850 -11.9218 -11.9218 7.5590 7.5590 11.9019 11.9019 13.4615 13.4615 13.8050 13.8050 14.9107 14.9107 15.3358 15.3358 16.2115 16.2115 17.5787 17.5787 18.8175 18.8175 19.1359 19.1359 20.5078 20.5079 20.9248 20.9248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4724 0.3682 ( 1723 PWs) bands (ev): -36.7309 -36.7309 -36.6697 -36.6697 -14.4197 -14.4197 -14.2974 -14.2974 -12.5355 -12.5355 -12.3006 -12.3006 -12.1335 -12.1335 -11.9333 -11.9333 7.9979 7.9979 11.8816 11.8816 12.7470 12.7470 13.8514 13.8514 14.9541 14.9541 15.5195 15.5195 15.9686 15.9686 16.8292 16.8292 18.3721 18.3721 19.7141 19.7141 20.7053 20.7053 21.2454 21.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4724 0.5523 ( 1720 PWs) bands (ev): -36.7048 -36.7048 -36.6715 -36.6715 -14.4325 -14.4325 -14.3658 -14.3658 -12.5813 -12.5813 -12.3546 -12.3546 -12.1482 -12.1482 -11.9454 -11.9454 8.6882 8.6882 10.7250 10.7250 13.0407 13.0407 13.5430 13.5430 15.0752 15.0752 15.4246 15.4246 16.2304 16.2304 16.5301 16.5301 18.5403 18.5403 20.0825 20.0825 20.8888 20.8888 21.5573 21.5573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4724-0.7365 ( 1720 PWs) bands (ev): -36.6832 -36.6832 -36.6832 -36.6832 -14.4277 -14.4277 -14.4075 -14.4075 -12.5944 -12.5944 -12.3840 -12.3840 -12.1476 -12.1476 -11.9510 -11.9510 9.5814 9.5814 9.6301 9.6301 13.2613 13.2613 13.2776 13.2776 15.1621 15.1621 15.2117 15.2117 16.5095 16.5095 16.5161 16.5161 19.2441 19.2441 19.2449 19.2449 21.6878 21.6878 21.6972 21.6972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2835 0.0000 ( 1724 PWs) bands (ev): -36.7969 -36.7969 -36.6527 -36.6527 -14.4232 -14.4232 -14.1229 -14.1229 -12.4453 -12.4453 -12.2615 -12.2615 -12.0070 -12.0070 -11.8857 -11.8857 7.0242 7.0242 11.1258 11.1258 13.9715 13.9715 14.6148 14.6148 14.8157 14.8157 15.0612 15.0612 16.5811 16.5811 18.4020 18.4020 19.0501 19.0501 19.3274 19.3274 19.9248 19.9248 20.9223 20.9223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2835 0.1841 ( 1730 PWs) bands (ev): -36.7865 -36.7865 -36.6534 -36.6534 -14.4270 -14.4270 -14.1506 -14.1506 -12.4597 -12.4597 -12.2703 -12.2703 -12.0444 -12.0444 -11.8864 -11.8864 7.1957 7.1957 11.3931 11.3931 13.4762 13.4762 14.3328 14.3328 15.0541 15.0541 15.0924 15.0924 17.0717 17.0717 17.7035 17.7035 18.2163 18.2163 19.6624 19.6624 19.9738 19.9738 21.0922 21.0922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2835 0.3682 ( 1726 PWs) bands (ev): -36.7590 -36.7590 -36.6568 -36.6568 -14.4351 -14.4351 -14.2257 -14.2257 -12.4970 -12.4970 -12.2991 -12.2991 -12.1005 -12.1005 -11.9001 -11.9001 7.6840 7.6840 12.0045 12.0045 12.1617 12.1617 14.4834 14.4834 15.1673 15.1673 15.5273 15.5273 16.3084 16.3084 17.2077 17.2077 18.1737 18.1737 19.6130 19.6130 20.1362 20.1362 20.7884 20.7884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2835 0.5523 ( 1716 PWs) bands (ev): -36.7235 -36.7235 -36.6679 -36.6679 -14.4334 -14.4334 -14.3210 -14.3210 -12.5232 -12.5232 -12.3676 -12.3676 -12.0923 -12.0923 -11.9327 -11.9327 8.4405 8.4405 10.6495 10.6495 13.0571 13.0571 14.3145 14.3145 15.3286 15.3286 15.4893 15.4893 15.9186 15.9186 16.6029 16.6029 18.4782 18.4782 19.7428 19.7428 20.3129 20.3129 20.9617 20.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2835-0.7365 ( 1710 PWs) bands (ev): -36.6906 -36.6906 -36.6906 -36.6906 -14.4032 -14.4032 -14.3930 -14.3930 -12.5247 -12.5247 -12.4103 -12.4103 -12.0668 -12.0668 -11.9585 -11.9585 9.4197 9.4197 9.4485 9.4485 13.8849 13.8849 13.9001 13.9001 15.1642 15.1642 15.1966 15.1966 16.2693 16.2693 16.2761 16.2761 18.9503 18.9503 18.9687 18.9687 21.0139 21.0139 21.0446 21.0446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0945 0.0000 ( 1718 PWs) bands (ev): -36.8181 -36.8181 -36.6372 -36.6372 -14.4522 -14.4522 -14.0637 -14.0637 -12.4856 -12.4856 -12.2571 -12.2571 -11.9519 -11.9519 -11.8567 -11.8567 6.7282 6.7282 10.9994 10.9994 14.2113 14.2113 14.6897 14.6897 14.8174 14.8174 15.1878 15.1878 16.5519 16.5519 18.7962 18.7962 18.9150 18.9150 19.0336 19.0336 19.9568 19.9568 20.9171 20.9171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0945 0.1841 ( 1719 PWs) bands (ev): -36.8064 -36.8064 -36.6391 -36.6391 -14.4525 -14.4525 -14.0950 -14.0950 -12.4852 -12.4852 -12.2690 -12.2690 -11.9998 -11.9998 -11.8613 -11.8613 6.9200 6.9200 11.2629 11.2629 13.4647 13.4647 14.6876 14.6876 14.9635 14.9635 15.3291 15.3291 16.9614 16.9614 18.0552 18.0552 18.6329 18.6329 18.7166 18.7166 20.2428 20.2428 21.1366 21.1366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0186 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0945 0.3682 ( 1730 PWs) bands (ev): -36.7754 -36.7754 -36.6467 -36.6467 -14.4506 -14.4506 -14.1798 -14.1798 -12.4921 -12.4921 -12.2905 -12.2905 -12.0869 -12.0869 -11.8884 -11.8884 7.4622 7.4622 11.9308 11.9308 12.1028 12.1028 14.6675 14.6675 15.3307 15.3307 15.6157 15.6157 16.7097 16.7097 16.9258 16.9258 18.4290 18.4290 19.1319 19.1319 20.4618 20.4619 20.5044 20.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0945 0.5523 ( 1711 PWs) bands (ev): -36.7336 -36.7336 -36.6639 -36.6639 -14.4339 -14.4339 -14.2890 -14.2890 -12.4898 -12.4898 -12.3583 -12.3583 -12.0914 -12.0914 -11.9447 -11.9447 8.2887 8.2887 10.6152 10.6152 13.0226 13.0226 14.6964 14.6964 15.1120 15.1120 15.6253 15.6253 15.8770 15.8770 16.4782 16.4782 18.7836 18.7836 19.9065 19.9065 20.5869 20.5869 20.7418 20.7418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0945-0.7365 ( 1716 PWs) bands (ev): -36.6939 -36.6939 -36.6939 -36.6939 -14.3820 -14.3820 -14.3820 -14.3820 -12.4443 -12.4443 -12.4443 -12.4443 -12.0216 -12.0216 -12.0216 -12.0216 9.3497 9.3497 9.3497 9.3497 14.1626 14.1626 14.1626 14.1626 14.9657 14.9657 14.9657 14.9657 16.1286 16.1286 16.1286 16.1286 19.5912 19.5912 19.5912 19.5912 20.6223 20.6223 20.6223 20.6223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0944-0.0000 ( 1724 PWs) bands (ev): -36.8200 -36.8200 -36.6290 -36.6290 -14.4782 -14.4782 -14.0671 -14.0671 -12.5221 -12.5221 -12.2760 -12.2760 -11.9648 -11.9648 -11.8222 -11.8222 6.7531 6.7531 11.2608 11.2608 13.6661 13.6661 14.6508 14.6508 14.7796 14.7796 15.7918 15.7918 16.9355 16.9355 18.0357 18.0357 18.4636 18.4636 19.0551 19.0551 19.8588 19.8588 21.1536 21.1536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0734 0.0734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0944 0.1841 ( 1722 PWs) bands (ev): -36.8079 -36.8079 -36.6312 -36.6312 -14.4748 -14.4748 -14.0963 -14.0963 -12.5166 -12.5166 -12.2866 -12.2866 -12.0061 -12.0061 -11.8467 -11.8467 6.9448 6.9448 11.4899 11.4899 13.4613 13.4613 14.1021 14.1021 15.0938 15.0938 15.7322 15.7322 17.2216 17.2216 17.3204 17.3204 18.0019 18.0019 19.4887 19.4887 20.2477 20.2477 21.0251 21.0251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4861 0.4861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0944 0.3682 ( 1721 PWs) bands (ev): -36.7756 -36.7756 -36.6398 -36.6398 -14.4637 -14.4637 -14.1766 -14.1766 -12.5105 -12.5105 -12.2915 -12.2915 -12.1110 -12.1110 -11.9025 -11.9025 7.4862 7.4862 11.7997 11.7997 12.5043 12.5043 14.2232 14.2232 15.3473 15.3473 15.7491 15.7491 16.1567 16.1567 16.6512 16.6512 18.6540 18.6540 19.8797 19.8797 20.4146 20.4146 21.2464 21.2464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0944 0.5523 ( 1715 PWs) bands (ev): -36.7326 -36.7326 -36.6589 -36.6589 -14.4366 -14.4366 -14.2828 -14.2828 -12.4988 -12.4988 -12.3209 -12.3209 -12.1625 -12.1625 -11.9761 -11.9761 8.3107 8.3107 10.6170 10.6170 13.1555 13.1555 14.3228 14.3228 15.1144 15.1144 15.2383 15.2383 15.8602 15.8602 16.2244 16.2244 19.5257 19.5257 20.4053 20.4053 20.9405 20.9405 21.1233 21.1233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0944-0.7365 ( 1716 PWs) bands (ev): -36.6908 -36.6908 -36.6908 -36.6908 -14.3799 -14.3799 -14.3753 -14.3753 -12.4740 -12.4740 -12.3807 -12.3807 -12.1251 -12.1251 -12.0329 -12.0329 9.3567 9.3567 9.3781 9.3781 14.0239 14.0239 14.0412 14.0412 14.7644 14.7644 14.7857 14.7857 16.0390 16.0390 16.0462 16.0462 20.1701 20.1701 20.1902 20.1902 21.6505 21.6505 21.6539 21.6539 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4251-0.0000 ( 1735 PWs) bands (ev): -36.7637 -36.7637 -36.6556 -36.6556 -14.4564 -14.4564 -14.2436 -14.2436 -12.5088 -12.5088 -12.3329 -12.3329 -12.0800 -12.0800 -11.8452 -11.8452 7.6347 7.6347 11.7507 11.7507 13.1886 13.1886 14.1363 14.1363 14.6647 14.6647 16.1307 16.1307 16.9364 16.9364 17.2433 17.2433 18.6219 18.6219 18.6594 18.6594 20.0144 20.0144 21.1318 21.1319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4251 0.1841 ( 1724 PWs) bands (ev): -36.7545 -36.7545 -36.6546 -36.6546 -14.4558 -14.4558 -14.2591 -14.2591 -12.5261 -12.5261 -12.3198 -12.3198 -12.1250 -12.1250 -11.8733 -11.8733 7.7478 7.7478 11.9085 11.9085 13.0604 13.0604 13.8574 13.8574 14.8733 14.8733 15.6476 15.6476 16.4969 16.4969 17.0167 17.0167 19.0210 19.0210 19.0888 19.0888 20.3875 20.3875 21.2254 21.2254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4251 0.3682 ( 1728 PWs) bands (ev): -36.7311 -36.7311 -36.6544 -36.6544 -14.4547 -14.4547 -14.3041 -14.3041 -12.5543 -12.5543 -12.2917 -12.2917 -12.2285 -12.2285 -11.9440 -11.9440 8.0806 8.0806 11.4779 11.4779 13.0174 13.0174 14.0867 14.0867 14.7869 14.7869 15.1373 15.1373 16.0391 16.0391 16.4638 16.4638 19.7787 19.7787 19.9334 19.9334 21.0722 21.0722 21.3608 21.3608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4251 0.5523 ( 1731 PWs) bands (ev): -36.7016 -36.7016 -36.6601 -36.6601 -14.4479 -14.4479 -14.3664 -14.3664 -12.5507 -12.5507 -12.3778 -12.3778 -12.2130 -12.2130 -12.0333 -12.0333 8.6265 8.6265 10.3757 10.3757 13.4648 13.4648 14.0605 14.0605 14.3627 14.3627 14.9420 14.9420 16.2425 16.2425 16.3715 16.3715 20.4519 20.4519 21.0418 21.0418 21.2901 21.2901 21.7317 21.7317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4251-0.7365 ( 1718 PWs) bands (ev): -36.6757 -36.6757 -36.6757 -36.6757 -14.4205 -14.4205 -14.4203 -14.4203 -12.5116 -12.5116 -12.4634 -12.4634 -12.1551 -12.1551 -12.1042 -12.1042 9.3856 9.3856 9.3975 9.3975 13.6924 13.6924 13.7170 13.7170 14.5980 14.5980 14.6128 14.6128 16.4688 16.4688 16.4759 16.4759 21.0002 21.0002 21.0023 21.0023 21.8939 21.8939 21.9040 21.9040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6141-0.0000 ( 1725 PWs) bands (ev): -36.7391 -36.7391 -36.6738 -36.6738 -14.4293 -14.4293 -14.3053 -14.3053 -12.4859 -12.4859 -12.3664 -12.3664 -12.0783 -12.0783 -11.8707 -11.8707 7.8106 7.8106 11.8471 11.8471 13.8278 13.8278 13.9066 13.9066 14.0803 14.0803 15.9987 15.9987 16.9638 16.9638 17.2243 17.2243 18.3245 18.3245 18.8227 18.8227 20.4785 20.4785 21.1696 21.1697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6141 0.1841 ( 1726 PWs) bands (ev): -36.7317 -36.7317 -36.6714 -36.6714 -14.4309 -14.4309 -14.3172 -14.3172 -12.5187 -12.5187 -12.3428 -12.3428 -12.1207 -12.1207 -11.8966 -11.8966 7.9124 7.9124 11.9921 11.9921 13.0350 13.0350 14.1369 14.1369 14.5308 14.5308 15.5194 15.5194 16.6017 16.6017 16.8450 16.8450 18.6321 18.6321 19.6351 19.6351 20.5106 20.5106 21.4081 21.4082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6141 0.3682 ( 1734 PWs) bands (ev): -36.7129 -36.7129 -36.6666 -36.6666 -14.4373 -14.4373 -14.3515 -14.3515 -12.5655 -12.5655 -12.3194 -12.3194 -12.2070 -12.2070 -11.9615 -11.9615 8.2156 8.2156 11.4307 11.4307 12.9157 12.9157 14.2281 14.2281 14.8107 14.8107 15.0726 15.0726 15.9835 15.9835 16.4700 16.4700 19.5660 19.5660 20.6791 20.6791 20.8472 20.8472 21.4551 21.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6141 0.5523 ( 1726 PWs) bands (ev): -36.6901 -36.6901 -36.6651 -36.6651 -14.4442 -14.4442 -14.3968 -14.3968 -12.5777 -12.5777 -12.3799 -12.3799 -12.2165 -12.2165 -12.0358 -12.0358 8.7184 8.7184 10.3506 10.3506 13.2477 13.2477 13.7842 13.7842 14.5871 14.5871 14.8997 14.8997 16.4673 16.4673 16.5497 16.5497 20.6374 20.6374 21.1375 21.1375 21.4005 21.4005 21.7239 21.7239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6141-0.7365 ( 1732 PWs) bands (ev): -36.6727 -36.6727 -36.6727 -36.6727 -14.4404 -14.4404 -14.4259 -14.4259 -12.5648 -12.5648 -12.4336 -12.4336 -12.1948 -12.1948 -12.0763 -12.0763 9.4191 9.4191 9.4361 9.4361 13.4362 13.4362 13.4496 13.4496 14.6155 14.6155 14.6357 14.6357 16.7837 16.7837 16.8110 16.8110 21.2008 21.2008 21.2085 21.2085 21.8333 21.8333 21.8349 21.8349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8030-0.0000 ( 1717 PWs) bands (ev): -36.7222 -36.7222 -36.6970 -36.6970 -14.3867 -14.3867 -14.3143 -14.3143 -12.4454 -12.4454 -12.3511 -12.3511 -12.0578 -12.0578 -11.9199 -11.9199 7.6862 7.6862 12.4419 12.4419 13.0463 13.0463 13.8512 13.8512 14.8798 14.8798 15.4681 15.4681 16.6215 16.6215 17.5124 17.5124 18.3043 18.3043 19.3441 19.3441 20.3606 20.3606 21.0031 21.0031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8030 0.1841 ( 1722 PWs) bands (ev): -36.7164 -36.7164 -36.6930 -36.6930 -14.3903 -14.3903 -14.3291 -14.3291 -12.4939 -12.4939 -12.3258 -12.3258 -12.0925 -12.0925 -11.9336 -11.9336 7.8196 7.8196 12.4309 12.4309 12.9748 12.9748 13.8028 13.8028 14.8698 14.8698 15.2715 15.2715 16.3486 16.3486 17.1651 17.1651 18.2046 18.2046 19.9410 19.9410 20.4499 20.4499 21.1182 21.1183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8030 0.3682 ( 1731 PWs) bands (ev): -36.7018 -36.7018 -36.6839 -36.6839 -14.4046 -14.4046 -14.3669 -14.3669 -12.5660 -12.5660 -12.3143 -12.3143 -12.1639 -12.1639 -11.9624 -11.9624 8.2045 8.2045 11.6608 11.6608 13.0239 13.0239 13.7863 13.7863 14.9733 14.9733 15.1705 15.1705 16.1857 16.1857 16.2773 16.2773 18.7272 18.7272 20.4264 20.4264 20.9785 20.9786 21.4598 21.4598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8030 0.5523 ( 1728 PWs) bands (ev): -36.6856 -36.6856 -36.6759 -36.6759 -14.4298 -14.4298 -14.4055 -14.4055 -12.6098 -12.6098 -12.3425 -12.3425 -12.2133 -12.2133 -11.9837 -11.9837 8.8108 8.8108 10.5884 10.5884 13.0153 13.0153 13.3838 13.3838 14.8122 14.8122 15.1596 15.1596 16.3763 16.3763 16.6521 16.6521 19.4309 19.4309 20.7965 20.7965 21.2214 21.2214 21.8363 21.8363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8030-0.7365 ( 1728 PWs) bands (ev): -36.6757 -36.6757 -36.6757 -36.6757 -14.4449 -14.4449 -14.4204 -14.4204 -12.6209 -12.6209 -12.3640 -12.3640 -12.2282 -12.2282 -11.9901 -11.9901 9.5907 9.5907 9.6364 9.6364 13.0686 13.0686 13.0878 13.0878 14.8143 14.8143 14.8535 14.8535 16.8596 16.8596 16.8923 16.8923 20.2599 20.2599 20.2719 20.2719 21.7259 21.7259 21.7395 21.7395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9920-0.0000 ( 1743 PWs) bands (ev): -36.7444 -36.7444 -36.6912 -36.6912 -14.3668 -14.3668 -14.2550 -14.2550 -12.4073 -12.4073 -12.2820 -12.2820 -12.0661 -12.0661 -11.9422 -11.9422 7.4650 7.4650 11.7999 11.7999 13.5294 13.5294 14.0912 14.0912 14.8493 14.8493 15.7150 15.7150 15.7329 15.7329 18.3085 18.3085 19.0499 19.0499 19.6595 19.6595 20.1198 20.1198 20.4789 20.4789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9920 0.1841 ( 1726 PWs) bands (ev): -36.7372 -36.7372 -36.6877 -36.6877 -14.3742 -14.3742 -14.2749 -14.2749 -12.4531 -12.4531 -12.2825 -12.2825 -12.0766 -12.0766 -11.9475 -11.9475 7.6176 7.6176 12.0028 12.0028 13.4762 13.4762 13.6410 13.6410 14.9021 14.9021 15.6832 15.6832 15.7143 15.7143 18.0626 18.0626 18.2605 18.2605 19.7337 19.7337 19.9474 19.9474 20.9963 20.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0108 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.9920 0.3682 ( 1727 PWs) bands (ev): -36.7194 -36.7194 -36.6814 -36.6814 -14.3962 -14.3962 -14.3266 -14.3266 -12.5351 -12.5351 -12.3125 -12.3125 -12.1044 -12.1044 -11.9457 -11.9457 8.0578 8.0578 11.9715 11.9715 12.7310 12.7310 13.6071 13.6071 15.1047 15.1047 15.6263 15.6263 15.9130 15.9130 17.0350 17.0350 17.9239 17.9239 20.1120 20.1120 20.1889 20.1889 21.0959 21.0959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.9920 0.5523 ( 1720 PWs) bands (ev): -36.6985 -36.6985 -36.6778 -36.6778 -14.4234 -14.4234 -14.3843 -14.3843 -12.5939 -12.5939 -12.3605 -12.3605 -12.1300 -12.1300 -11.9338 -11.9338 8.7514 8.7514 10.7935 10.7935 12.9502 12.9502 13.3097 13.3097 15.2903 15.2903 15.5740 15.5740 16.4018 16.4018 16.5437 16.5437 18.1261 18.1261 19.8261 19.8261 20.9386 20.9386 21.2595 21.2595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.9920-0.7365 ( 1730 PWs) bands (ev): -36.6833 -36.6833 -36.6833 -36.6833 -14.4352 -14.4352 -14.4111 -14.4111 -12.6125 -12.6125 -12.3832 -12.3832 -12.1398 -12.1398 -11.9276 -11.9276 9.6442 9.6442 9.7005 9.7005 13.0831 13.0831 13.0917 13.0917 15.3716 15.3716 15.4284 15.4284 16.6095 16.6095 16.6098 16.6098 18.8854 18.8854 18.8894 18.8894 21.5561 21.5561 21.5642 21.5642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3307 0.0000 ( 1726 PWs) bands (ev): -36.7741 -36.7741 -36.6760 -36.6760 -14.3671 -14.3671 -14.1792 -14.1792 -12.3737 -12.3737 -12.2330 -12.2330 -12.0884 -12.0884 -11.9148 -11.9148 7.2361 7.2361 11.0442 11.0442 14.1955 14.1955 14.5002 14.5002 14.5513 14.5513 15.0331 15.0331 16.1792 16.1792 18.8588 18.8588 19.2536 19.2536 19.7150 19.7150 20.2473 20.2473 20.7858 20.7858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3307 0.1841 ( 1726 PWs) bands (ev): -36.7654 -36.7654 -36.6748 -36.6748 -14.3768 -14.3768 -14.2051 -14.2051 -12.4091 -12.4091 -12.2615 -12.2615 -12.0757 -12.0757 -11.9180 -11.9180 7.3917 7.3917 11.3209 11.3209 13.5355 13.5355 14.3886 14.3886 14.6663 14.6663 15.1525 15.1525 16.6522 16.6522 18.3312 18.3312 18.6930 18.6930 19.3880 19.3880 19.5667 19.5667 21.0108 21.0108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3307 0.3682 ( 1730 PWs) bands (ev): -36.7429 -36.7429 -36.6732 -36.6732 -14.4017 -14.4017 -14.2735 -14.2735 -12.4825 -12.4825 -12.3258 -12.3258 -12.0578 -12.0578 -11.9176 -11.9176 7.8392 7.8392 11.9123 11.9123 12.2110 12.2110 14.4218 14.4218 15.1449 15.1449 15.5589 15.5589 16.3463 16.3463 17.5938 17.5938 18.1353 18.1353 19.1896 19.1896 19.6611 19.6611 20.3724 20.3724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3307 0.5523 ( 1716 PWs) bands (ev): -36.7145 -36.7145 -36.6767 -36.6767 -14.4238 -14.4238 -14.3551 -14.3551 -12.5369 -12.5369 -12.3950 -12.3950 -12.0400 -12.0400 -11.9142 -11.9142 8.5439 8.5439 10.6598 10.6598 12.9976 12.9976 14.1662 14.1662 15.5815 15.5815 15.7692 15.7692 16.2147 16.2147 17.0349 17.0349 17.5739 17.5739 19.0303 19.0303 19.7358 19.7358 20.7961 20.7961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3307-0.7365 ( 1710 PWs) bands (ev): -36.6905 -36.6905 -36.6905 -36.6905 -14.4194 -14.4194 -14.4054 -14.4054 -12.5532 -12.5532 -12.4259 -12.4259 -12.0313 -12.0313 -11.9134 -11.9134 9.4695 9.4695 9.5039 9.5039 13.7295 13.7295 13.7403 13.7403 15.5704 15.5704 15.6105 15.6105 16.7570 16.7570 16.7769 16.7769 17.8377 17.8377 17.8728 17.8728 20.4336 20.4336 20.4630 20.4630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1418 0.0000 ( 1730 PWs) bands (ev): -36.7934 -36.7934 -36.6629 -36.6629 -14.3890 -14.3890 -14.1274 -14.1274 -12.3910 -12.3910 -12.2372 -12.2372 -12.0458 -12.0458 -11.8928 -11.8928 7.0416 7.0416 10.8341 10.8341 14.3824 14.3824 14.6827 14.6827 14.6917 14.6917 14.7537 14.7537 16.3422 16.3422 18.8525 18.8525 19.1556 19.1556 19.5705 19.5705 20.1984 20.1984 21.1677 21.1678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1418 0.1841 ( 1726 PWs) bands (ev): -36.7836 -36.7836 -36.6627 -36.6627 -14.3971 -14.3971 -14.1567 -14.1567 -12.4130 -12.4130 -12.2593 -12.2593 -12.0564 -12.0564 -11.8918 -11.8918 7.2061 7.2061 11.1169 11.1169 13.5209 13.5209 14.7515 14.7515 14.7814 14.7814 14.9168 14.9168 17.2534 17.2534 18.1482 18.1482 18.6518 18.6518 18.7636 18.7636 20.0862 20.0862 21.3152 21.3152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1418 0.3682 ( 1726 PWs) bands (ev): -36.7575 -36.7575 -36.6646 -36.6646 -14.4164 -14.4164 -14.2349 -14.2349 -12.4636 -12.4636 -12.3233 -12.3233 -12.0561 -12.0561 -11.8958 -11.8958 7.6754 7.6754 11.7275 11.7275 12.2015 12.2015 14.9895 14.9895 15.0554 15.0554 15.4016 15.4016 16.9506 16.9506 17.6559 17.6559 17.8656 17.8656 19.0193 19.0193 19.6014 19.6014 20.7962 20.7962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1418 0.5523 ( 1713 PWs) bands (ev): -36.7239 -36.7239 -36.6735 -36.6735 -14.4277 -14.4277 -14.3309 -14.3309 -12.4952 -12.4952 -12.4102 -12.4102 -12.0169 -12.0169 -11.9185 -11.9185 8.4057 8.4057 10.5619 10.5619 13.0699 13.0699 15.0299 15.0299 15.1717 15.1717 15.8412 15.8412 15.9786 15.9786 16.9933 16.9933 17.8641 17.8641 19.1822 19.1822 19.6976 19.6976 20.2361 20.2361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1418-0.7365 ( 1716 PWs) bands (ev): -36.6937 -36.6937 -36.6937 -36.6937 -14.4030 -14.4030 -14.4030 -14.4030 -12.4765 -12.4765 -12.4765 -12.4765 -11.9627 -11.9627 -11.9627 -11.9627 9.3719 9.3719 9.3719 9.3719 14.2270 14.2270 14.2270 14.2270 15.4129 15.4129 15.4129 15.4129 16.3508 16.3508 16.3508 16.3508 18.5952 18.5952 18.5952 18.5952 19.5560 19.5560 19.5560 19.5560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0472-0.0000 ( 1724 PWs) bands (ev): -36.7969 -36.7969 -36.6527 -36.6527 -14.4232 -14.4232 -14.1229 -14.1229 -12.4453 -12.4453 -12.2615 -12.2615 -12.0070 -12.0070 -11.8857 -11.8857 7.0242 7.0242 11.1258 11.1258 13.9715 13.9715 14.6148 14.6148 14.8157 14.8157 15.0612 15.0612 16.5811 16.5811 18.4020 18.4020 19.0501 19.0501 19.3274 19.3274 19.9248 19.9248 20.9223 20.9223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0472 0.1841 ( 1730 PWs) bands (ev): -36.7865 -36.7865 -36.6534 -36.6534 -14.4270 -14.4270 -14.1506 -14.1506 -12.4597 -12.4597 -12.2703 -12.2703 -12.0444 -12.0444 -11.8864 -11.8864 7.1957 7.1957 11.3931 11.3931 13.4762 13.4762 14.3328 14.3328 15.0541 15.0541 15.0924 15.0924 17.0717 17.0717 17.7035 17.7035 18.2163 18.2163 19.6624 19.6624 19.9738 19.9738 21.0921 21.0922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0472 0.3682 ( 1726 PWs) bands (ev): -36.7590 -36.7590 -36.6568 -36.6568 -14.4351 -14.4351 -14.2257 -14.2257 -12.4970 -12.4970 -12.2991 -12.2991 -12.1005 -12.1005 -11.9001 -11.9001 7.6840 7.6840 12.0045 12.0045 12.1617 12.1617 14.4834 14.4834 15.1673 15.1673 15.5273 15.5273 16.3084 16.3084 17.2077 17.2077 18.1737 18.1737 19.6130 19.6130 20.1362 20.1362 20.7884 20.7884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0472 0.5523 ( 1716 PWs) bands (ev): -36.7235 -36.7235 -36.6679 -36.6679 -14.4334 -14.4334 -14.3210 -14.3210 -12.5232 -12.5232 -12.3676 -12.3676 -12.0923 -12.0923 -11.9327 -11.9327 8.4405 8.4405 10.6495 10.6495 13.0571 13.0571 14.3145 14.3145 15.3286 15.3286 15.4893 15.4893 15.9186 15.9186 16.6029 16.6029 18.4782 18.4782 19.7428 19.7428 20.3129 20.3129 20.9617 20.9617 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0472-0.7365 ( 1710 PWs) bands (ev): -36.6906 -36.6906 -36.6906 -36.6906 -14.4032 -14.4032 -14.3930 -14.3930 -12.5247 -12.5247 -12.4103 -12.4103 -12.0668 -12.0668 -11.9585 -11.9585 9.4197 9.4197 9.4485 9.4485 13.8849 13.8849 13.9001 13.9001 15.1642 15.1642 15.1966 15.1966 16.2693 16.2693 16.2761 16.2761 18.9503 18.9503 18.9687 18.9687 21.0139 21.0139 21.0446 21.0446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2361-0.0000 ( 1731 PWs) bands (ev): -36.7854 -36.7854 -36.6491 -36.6491 -14.4515 -14.4515 -14.1693 -14.1693 -12.4925 -12.4925 -12.2940 -12.2940 -12.0420 -12.0420 -11.8565 -11.8565 7.2662 7.2662 11.6240 11.6240 13.2530 13.2530 14.3768 14.3768 14.8919 14.8919 15.7041 15.7041 16.9802 16.9802 17.5415 17.5415 18.7263 18.7263 18.9004 18.9004 19.6706 19.6706 21.1884 21.1884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2361 0.1841 ( 1731 PWs) bands (ev): -36.7753 -36.7753 -36.6493 -36.6493 -14.4516 -14.4516 -14.1913 -14.1913 -12.5052 -12.5052 -12.2919 -12.2919 -12.0844 -12.0844 -11.8746 -11.8746 7.4200 7.4200 11.8163 11.8163 13.2798 13.2798 13.8600 13.8600 15.0465 15.0465 15.4817 15.4817 16.6544 16.6544 17.3323 17.3323 18.3603 18.3603 19.2950 19.2950 20.4337 20.4337 21.0396 21.0396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2361 0.3682 ( 1727 PWs) bands (ev): -36.7486 -36.7486 -36.6520 -36.6520 -14.4509 -14.4509 -14.2527 -14.2527 -12.5342 -12.5342 -12.2822 -12.2822 -12.1787 -12.1787 -11.9204 -11.9204 7.8597 7.8597 11.7369 11.7369 12.8471 12.8471 13.9853 13.9853 14.9588 14.9588 15.4246 15.4246 15.9728 15.9728 16.6369 16.6369 18.8188 18.8188 19.9436 19.9436 20.7601 20.7601 21.3089 21.3089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2361 0.5523 ( 1725 PWs) bands (ev): -36.7146 -36.7146 -36.6621 -36.6621 -14.4412 -14.4412 -14.3344 -14.3344 -12.5487 -12.5487 -12.3366 -12.3366 -12.1933 -12.1933 -11.9788 -11.9788 8.5478 8.5478 10.5857 10.5857 13.3035 13.3035 14.0078 14.0078 14.6856 14.6856 15.1697 15.1697 16.0323 16.0323 16.3260 16.3260 19.3981 19.3981 20.6755 20.6755 21.0332 21.0332 21.4632 21.4632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2361-0.7365 ( 1720 PWs) bands (ev): -36.6833 -36.6833 -36.6833 -36.6833 -14.4095 -14.4095 -14.3990 -14.3990 -12.5439 -12.5439 -12.3867 -12.3867 -12.1661 -12.1661 -12.0142 -12.0142 9.4469 9.4469 9.4798 9.4798 13.6948 13.6948 13.7291 13.7291 14.7757 14.7757 14.8176 14.8176 16.2535 16.2535 16.2658 16.2658 20.0666 20.0666 20.0716 20.0716 21.8095 21.8095 21.8166 21.8166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5668 0.0000 ( 1724 PWs) bands (ev): -36.7390 -36.7390 -36.6739 -36.6739 -14.4276 -14.4276 -14.3071 -14.3071 -12.4941 -12.4941 -12.3558 -12.3558 -12.0781 -12.0781 -11.8732 -11.8732 7.8099 7.8099 11.8239 11.8239 13.8449 13.8449 13.9222 13.9222 14.2637 14.2637 15.6611 15.6611 16.7774 16.7774 17.1430 17.1430 18.6933 18.6933 19.5349 19.5349 20.3798 20.3798 20.5025 20.5025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5668 0.1841 ( 1734 PWs) bands (ev): -36.7319 -36.7319 -36.6715 -36.6715 -14.4299 -14.4299 -14.3183 -14.3183 -12.5237 -12.5237 -12.3337 -12.3337 -12.1245 -12.1245 -11.8969 -11.8969 7.9123 7.9123 11.9034 11.9034 13.2408 13.2408 14.1836 14.1836 14.5865 14.5865 15.1920 15.1920 16.5047 16.5047 16.8162 16.8162 18.9573 18.9573 19.9795 19.9795 20.5454 20.5454 21.0873 21.0873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5668 0.3682 ( 1730 PWs) bands (ev): -36.7127 -36.7127 -36.6666 -36.6666 -14.4373 -14.4373 -14.3513 -14.3513 -12.5655 -12.5655 -12.3160 -12.3160 -12.2119 -12.2119 -11.9600 -11.9600 8.2174 8.2174 11.3467 11.3467 13.1893 13.1893 14.3598 14.3598 14.5079 14.5079 14.9167 14.9167 16.0698 16.0698 16.4169 16.4169 19.7507 19.7507 20.7457 20.7457 20.9264 20.9264 21.4144 21.4144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5668 0.5523 ( 1738 PWs) bands (ev): -36.6904 -36.6904 -36.6653 -36.6653 -14.4441 -14.4441 -14.3971 -14.3971 -12.5667 -12.5667 -12.4065 -12.4065 -12.1942 -12.1942 -12.0426 -12.0426 8.7220 8.7220 10.3298 10.3298 13.4157 13.4157 13.7389 13.7389 14.4768 14.4768 14.8813 14.8813 16.4604 16.4604 16.5140 16.5140 20.7691 20.7691 21.1325 21.1325 21.3553 21.3553 21.8024 21.8024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5668-0.7365 ( 1736 PWs) bands (ev): -36.6728 -36.6728 -36.6728 -36.6728 -14.4332 -14.4332 -14.4332 -14.4332 -12.5091 -12.5091 -12.5091 -12.5091 -12.1255 -12.1255 -12.1255 -12.1255 9.4276 9.4276 9.4276 9.4276 13.4549 13.4549 13.4549 13.4549 14.6214 14.6214 14.6214 14.6214 16.7596 16.7596 16.7596 16.7596 21.2210 21.2210 21.2210 21.2210 21.8896 21.8896 21.8896 21.8896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3778 0.0000 ( 1732 PWs) bands (ev): -36.7457 -36.7457 -36.6738 -36.6738 -14.4231 -14.4231 -14.2776 -14.2776 -12.4808 -12.4808 -12.3328 -12.3328 -12.0702 -12.0702 -11.8873 -11.8873 7.6657 7.6657 11.9965 11.9965 13.3716 13.3716 13.9687 13.9687 14.7686 14.7686 15.5431 15.5431 16.8609 16.8609 17.1307 17.1307 18.5911 18.5911 19.5372 19.5372 20.2916 20.2916 20.5762 20.5763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3778 0.1841 ( 1733 PWs) bands (ev): -36.7382 -36.7382 -36.6715 -36.6715 -14.4256 -14.4256 -14.2920 -14.2920 -12.5115 -12.5115 -12.3150 -12.3150 -12.1135 -12.1135 -11.9051 -11.9051 7.7905 7.7905 12.0557 12.0557 13.2515 13.2515 13.9047 13.9047 14.8575 14.8575 15.1893 15.1893 16.4541 16.4541 16.9404 16.9404 18.8184 18.8184 19.5305 19.5305 20.7852 20.7852 20.9744 20.9744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3778 0.3682 ( 1731 PWs) bands (ev): -36.7183 -36.7183 -36.6673 -36.6673 -14.4338 -14.4338 -14.3325 -14.3325 -12.5618 -12.5618 -12.3006 -12.3006 -12.1979 -12.1979 -11.9512 -11.9512 8.1533 8.1533 11.5215 11.5215 13.1569 13.1569 14.0790 14.0790 14.6226 14.6226 15.1086 15.1086 16.1153 16.1153 16.3552 16.3552 19.2874 19.2874 20.0909 20.0909 21.1137 21.1137 21.5613 21.5613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3778 0.5523 ( 1730 PWs) bands (ev): -36.6947 -36.6947 -36.6670 -36.6670 -14.4411 -14.4411 -14.3856 -14.3856 -12.5841 -12.5841 -12.3656 -12.3656 -12.2056 -12.2056 -12.0046 -12.0046 8.7329 8.7329 10.4809 10.4809 13.2681 13.2681 13.6522 13.6522 14.5718 14.5718 15.0371 15.0371 16.3270 16.3270 16.5236 16.5236 19.8758 19.8758 20.9793 20.9793 21.0933 21.0933 21.9864 21.9864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3778-0.7365 ( 1732 PWs) bands (ev): -36.6759 -36.6759 -36.6759 -36.6759 -14.4349 -14.4349 -14.4204 -14.4204 -12.5811 -12.5811 -12.4128 -12.4128 -12.1902 -12.1902 -12.0319 -12.0319 9.5000 9.5000 9.5304 9.5304 13.3360 13.3360 13.3629 13.3629 14.6924 14.6924 14.7254 14.7254 16.6968 16.6968 16.7192 16.7192 20.5681 20.5681 20.5738 20.5738 21.8479 21.8479 21.8554 21.8554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1889 0.0000 ( 1730 PWs) bands (ev): -36.7606 -36.7606 -36.6743 -36.6743 -14.4001 -14.4001 -14.2215 -14.2215 -12.4370 -12.4370 -12.2838 -12.2838 -12.0562 -12.0562 -11.9167 -11.9167 7.4066 7.4066 11.7017 11.7017 13.5743 13.5743 14.1689 14.1689 14.8636 14.8636 15.3801 15.3801 16.3109 16.3109 18.0030 18.0030 18.9507 18.9507 19.5522 19.5522 20.0822 20.0822 20.6027 20.6027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4666 0.4666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1889 0.1841 ( 1733 PWs) bands (ev): -36.7525 -36.7525 -36.6726 -36.6726 -14.4053 -14.4053 -14.2420 -14.2420 -12.4707 -12.4707 -12.2812 -12.2812 -12.0850 -12.0850 -11.9218 -11.9218 7.5590 7.5590 11.9019 11.9019 13.4615 13.4615 13.8050 13.8050 14.9107 14.9107 15.3358 15.3358 16.2115 16.2115 17.5787 17.5787 18.8175 18.8175 19.1359 19.1359 20.5079 20.5079 20.9248 20.9248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1889 0.3682 ( 1723 PWs) bands (ev): -36.7309 -36.7309 -36.6697 -36.6697 -14.4197 -14.4197 -14.2974 -14.2974 -12.5355 -12.5355 -12.3006 -12.3006 -12.1335 -12.1335 -11.9333 -11.9333 7.9979 7.9979 11.8816 11.8816 12.7470 12.7470 13.8514 13.8514 14.9541 14.9541 15.5195 15.5195 15.9686 15.9686 16.8292 16.8292 18.3721 18.3721 19.7141 19.7141 20.7053 20.7053 21.2454 21.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1889 0.5523 ( 1720 PWs) bands (ev): -36.7048 -36.7048 -36.6715 -36.6715 -14.4325 -14.4325 -14.3658 -14.3658 -12.5813 -12.5813 -12.3546 -12.3546 -12.1482 -12.1482 -11.9454 -11.9454 8.6882 8.6882 10.7250 10.7250 13.0407 13.0407 13.5430 13.5430 15.0752 15.0752 15.4246 15.4246 16.2304 16.2304 16.5301 16.5301 18.5403 18.5403 20.0825 20.0825 20.8888 20.8888 21.5573 21.5573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1889-0.7365 ( 1720 PWs) bands (ev): -36.6832 -36.6832 -36.6832 -36.6832 -14.4277 -14.4277 -14.4075 -14.4075 -12.5944 -12.5944 -12.3840 -12.3840 -12.1476 -12.1476 -11.9510 -11.9510 9.5814 9.5814 9.6301 9.6301 13.2613 13.2613 13.2776 13.2776 15.1621 15.1621 15.2117 15.2117 16.5095 16.5095 16.5161 16.5161 19.2441 19.2441 19.2449 19.2449 21.6878 21.6878 21.6972 21.6972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 0.0000 ( 1726 PWs) bands (ev): -36.7741 -36.7741 -36.6760 -36.6760 -14.3671 -14.3671 -14.1792 -14.1792 -12.3737 -12.3737 -12.2330 -12.2330 -12.0884 -12.0884 -11.9148 -11.9148 7.2361 7.2361 11.0442 11.0442 14.1955 14.1955 14.5002 14.5002 14.5513 14.5513 15.0331 15.0331 16.1792 16.1792 18.8588 18.8588 19.2536 19.2536 19.7150 19.7150 20.2473 20.2473 20.7858 20.7858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0001 0.1841 ( 1726 PWs) bands (ev): -36.7654 -36.7654 -36.6748 -36.6748 -14.3768 -14.3768 -14.2051 -14.2051 -12.4091 -12.4091 -12.2615 -12.2615 -12.0757 -12.0757 -11.9180 -11.9180 7.3917 7.3917 11.3209 11.3209 13.5355 13.5355 14.3886 14.3886 14.6663 14.6663 15.1525 15.1525 16.6522 16.6522 18.3312 18.3312 18.6930 18.6930 19.3880 19.3880 19.5667 19.5667 21.0108 21.0108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0001 0.3682 ( 1730 PWs) bands (ev): -36.7429 -36.7429 -36.6732 -36.6732 -14.4017 -14.4017 -14.2735 -14.2735 -12.4825 -12.4825 -12.3258 -12.3258 -12.0578 -12.0578 -11.9176 -11.9176 7.8392 7.8392 11.9123 11.9123 12.2110 12.2110 14.4218 14.4218 15.1449 15.1449 15.5589 15.5589 16.3463 16.3463 17.5938 17.5938 18.1353 18.1353 19.1896 19.1896 19.6611 19.6611 20.3724 20.3724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0001 0.5523 ( 1716 PWs) bands (ev): -36.7145 -36.7145 -36.6767 -36.6767 -14.4238 -14.4238 -14.3551 -14.3551 -12.5369 -12.5369 -12.3950 -12.3950 -12.0400 -12.0400 -11.9142 -11.9142 8.5439 8.5439 10.6598 10.6598 12.9976 12.9976 14.1662 14.1662 15.5815 15.5815 15.7692 15.7692 16.2147 16.2147 17.0349 17.0349 17.5739 17.5739 19.0303 19.0303 19.7358 19.7358 20.7961 20.7961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001-0.7365 ( 1710 PWs) bands (ev): -36.6905 -36.6905 -36.6905 -36.6905 -14.4194 -14.4194 -14.4054 -14.4054 -12.5532 -12.5532 -12.4259 -12.4259 -12.0313 -12.0313 -11.9134 -11.9134 9.4695 9.4695 9.5039 9.5039 13.7295 13.7295 13.7403 13.7403 15.5704 15.5704 15.6105 15.6105 16.7570 16.7570 16.7769 16.7769 17.8377 17.8377 17.8728 17.8728 20.4336 20.4336 20.4630 20.4630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3226 0.0000 ( 1736 PWs) bands (ev): -36.7797 -36.7797 -36.6772 -36.6772 -14.3512 -14.3512 -14.1651 -14.1651 -12.3397 -12.3397 -12.1771 -12.1771 -12.1559 -12.1559 -11.9005 -11.9005 7.1870 7.1870 10.7523 10.7523 14.3871 14.3871 14.6102 14.6102 14.6819 14.6819 14.7159 14.7159 16.1603 16.1603 18.7964 18.7964 19.2889 19.2889 20.1492 20.1492 20.5358 20.5358 21.0977 21.0977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3226 0.1841 ( 1732 PWs) bands (ev): -36.7706 -36.7706 -36.6761 -36.6761 -14.3632 -14.3632 -14.1931 -14.1931 -12.3727 -12.3727 -12.2588 -12.2588 -12.0863 -12.0863 -11.9051 -11.9051 7.3381 7.3381 11.0364 11.0364 13.6030 13.6030 14.5222 14.5222 14.8212 14.8212 14.8512 14.8512 17.2769 17.2769 18.0007 18.0007 18.9499 18.9499 19.0618 19.0618 19.7549 19.7549 21.2155 21.2155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5093 0.5093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3226 0.3682 ( 1716 PWs) bands (ev): -36.7473 -36.7473 -36.6746 -36.6746 -14.3935 -14.3935 -14.2664 -14.2664 -12.4448 -12.4448 -12.3487 -12.3487 -12.0269 -12.0269 -11.9105 -11.9105 7.7731 7.7731 11.5720 11.5720 12.3395 12.3395 14.8435 14.8435 15.1847 15.1847 15.3744 15.3744 16.8509 16.8509 17.8428 17.8428 18.5047 18.5047 18.6668 18.6668 18.9490 18.9490 20.4560 20.4560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3226 0.5523 ( 1702 PWs) bands (ev): -36.7182 -36.7182 -36.6787 -36.6787 -14.4203 -14.4203 -14.3530 -14.3530 -12.4931 -12.4931 -12.4328 -12.4328 -11.9784 -11.9784 -11.9185 -11.9185 8.4598 8.4598 10.5293 10.5293 13.1082 13.1082 14.9160 14.9160 15.5201 15.5201 15.9061 15.9061 16.0493 16.0493 17.4066 17.4066 17.5347 17.5347 18.6007 18.6007 19.2690 19.2690 19.9910 19.9910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.3226-0.7365 ( 1704 PWs) bands (ev): -36.6934 -36.6934 -36.6934 -36.6934 -14.4116 -14.4116 -14.4116 -14.4116 -12.4876 -12.4876 -12.4876 -12.4876 -11.9405 -11.9405 -11.9405 -11.9405 9.3824 9.3824 9.3824 9.3824 14.2193 14.2193 14.2193 14.2193 15.6743 15.6743 15.6743 15.6743 16.5806 16.5806 16.5806 16.5806 18.1405 18.1405 18.1405 18.1405 19.0396 19.0396 19.0396 19.0396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.0012 ev ! total energy = -248.97114836 Ry Harris-Foulkes estimate = -248.97114836 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -23.85113650 Ry hartree contribution = 30.76654976 Ry xc contribution = -43.19757834 Ry ewald contribution = -212.68892902 Ry smearing contrib. (-TS) = -0.00005426 Ry convergence has been achieved in 8 iterations Writing output data file NbB.save init_run : 3.67s CPU 4.32s WALL ( 1 calls) electrons : 69.93s CPU 80.90s WALL ( 1 calls) Called by init_run: wfcinit : 3.53s CPU 3.83s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 60.10s CPU 70.40s WALL ( 8 calls) sum_band : 9.53s CPU 9.69s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.26s CPU 0.27s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.16s WALL ( 2890 calls) cegterg : 58.27s CPU 59.57s WALL ( 1360 calls) Called by sum_band: sum_band:bec : 2.87s CPU 2.94s WALL ( 1360 calls) addusdens : 0.10s CPU 0.11s WALL ( 8 calls) Called by *egterg: h_psi : 34.60s CPU 35.81s WALL ( 5530 calls) s_psi : 2.80s CPU 2.84s WALL ( 5530 calls) g_psi : 0.06s CPU 0.06s WALL ( 4000 calls) cdiaghg : 19.71s CPU 20.09s WALL ( 5360 calls) cegterg:over : 1.50s CPU 1.44s WALL ( 4000 calls) cegterg:upda : 0.96s CPU 0.94s WALL ( 4000 calls) cegterg:last : 0.45s CPU 0.43s WALL ( 1360 calls) cdiaghg:chol : 1.04s CPU 1.05s WALL ( 5360 calls) cdiaghg:inve : 0.55s CPU 0.54s WALL ( 5360 calls) cdiaghg:para : 1.22s CPU 1.17s WALL ( 10720 calls) Called by h_psi: h_psi:vloc : 30.43s CPU 31.47s WALL ( 5530 calls) h_psi:vnl : 4.14s CPU 4.30s WALL ( 5530 calls) add_vuspsi : 2.24s CPU 2.26s WALL ( 5530 calls) General routines calbec : 2.62s CPU 2.65s WALL ( 6890 calls) fft : 0.05s CPU 0.04s WALL ( 263 calls) ffts : 0.00s CPU 0.01s WALL ( 68 calls) fftw : 33.68s CPU 34.94s WALL ( 738420 calls) interpolate : 0.02s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 15.14s CPU 15.75s WALL ( 738751 calls) PWSCF : 1m18.58s CPU 1m51.39s WALL This run was terminated on: 15:44:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=