Program PWSCF v.5.1.1 starts on 21Jul2015 at 5:59:49 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 16 5 633 280 55 Max 28 17 6 636 297 60 Sum 1327 785 259 30449 13823 2713 bravais-lattice index = 14 lattice parameter (alat) = 8.8108 a.u. unit-cell volume = 307.2328 (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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.810840 celldm(2)= 1.000000 celldm(3)= 0.679121 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.750028 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.750028 0.661406 0.000000 ) a(3) = ( 0.000000 0.000000 0.679121 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.133989 -0.000000 ) b(2) = ( 0.000000 1.511930 -0.000000 ) b(3) = ( 0.000000 0.000000 1.472491 ) PseudoPot. # 1 for Nb read from file: /home/autes/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: /home/autes/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 ) ( -0.3395606 ) 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 ) ( 0.3395606 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 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 0.1840614), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3681228), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.5521842), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.7362456), wk = 0.0019531 k( 6) = ( 0.0000000 0.1889912 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1889912 0.1840614), wk = 0.0078125 k( 8) = ( 0.0000000 0.1889912 0.3681228), wk = 0.0078125 k( 9) = ( 0.0000000 0.1889912 0.5521842), wk = 0.0078125 k( 10) = ( 0.0000000 0.1889912 -0.7362456), wk = 0.0039062 k( 11) = ( 0.0000000 0.3779824 -0.0000000), wk = 0.0039062 k( 12) = ( 0.0000000 0.3779824 0.1840614), wk = 0.0078125 k( 13) = ( 0.0000000 0.3779824 0.3681228), wk = 0.0078125 k( 14) = ( 0.0000000 0.3779824 0.5521842), wk = 0.0078125 k( 15) = ( 0.0000000 0.3779824 -0.7362456), wk = 0.0039062 k( 16) = ( 0.0000000 0.5669736 -0.0000000), wk = 0.0039062 k( 17) = ( 0.0000000 0.5669736 0.1840614), wk = 0.0078125 k( 18) = ( 0.0000000 0.5669736 0.3681228), wk = 0.0078125 k( 19) = ( 0.0000000 0.5669736 0.5521842), wk = 0.0078125 k( 20) = ( 0.0000000 0.5669736 -0.7362456), wk = 0.0039062 k( 21) = ( 0.0000000 -0.7559648 0.0000000), wk = 0.0019531 k( 22) = ( 0.0000000 -0.7559648 0.1840614), wk = 0.0039062 k( 23) = ( 0.0000000 -0.7559648 0.3681228), wk = 0.0039062 k( 24) = ( 0.0000000 -0.7559648 0.5521842), wk = 0.0039062 k( 25) = ( 0.0000000 -0.7559648 -0.7362456), wk = 0.0019531 k( 26) = ( 0.1250000 0.1417486 -0.0000000), wk = 0.0039062 k( 27) = ( 0.1250000 0.1417486 0.1840614), wk = 0.0078125 k( 28) = ( 0.1250000 0.1417486 0.3681228), wk = 0.0078125 k( 29) = ( 0.1250000 0.1417486 0.5521842), wk = 0.0078125 k( 30) = ( 0.1250000 0.1417486 -0.7362456), wk = 0.0039062 k( 31) = ( 0.1250000 0.3307398 -0.0000000), wk = 0.0039062 k( 32) = ( 0.1250000 0.3307398 0.1840614), wk = 0.0078125 k( 33) = ( 0.1250000 0.3307398 0.3681228), wk = 0.0078125 k( 34) = ( 0.1250000 0.3307398 0.5521842), wk = 0.0078125 k( 35) = ( 0.1250000 0.3307398 -0.7362456), wk = 0.0039062 k( 36) = ( 0.1250000 0.5197310 -0.0000000), wk = 0.0039062 k( 37) = ( 0.1250000 0.5197310 0.1840614), wk = 0.0078125 k( 38) = ( 0.1250000 0.5197310 0.3681228), wk = 0.0078125 k( 39) = ( 0.1250000 0.5197310 0.5521842), wk = 0.0078125 k( 40) = ( 0.1250000 0.5197310 -0.7362456), wk = 0.0039062 k( 41) = ( 0.1250000 0.7087222 -0.0000000), wk = 0.0039062 k( 42) = ( 0.1250000 0.7087222 0.1840614), wk = 0.0078125 k( 43) = ( 0.1250000 0.7087222 0.3681228), wk = 0.0078125 k( 44) = ( 0.1250000 0.7087222 0.5521842), wk = 0.0078125 k( 45) = ( 0.1250000 0.7087222 -0.7362456), wk = 0.0039062 k( 46) = ( 0.1250000 -0.6142162 0.0000000), wk = 0.0039062 k( 47) = ( 0.1250000 -0.6142162 0.1840614), wk = 0.0078125 k( 48) = ( 0.1250000 -0.6142162 0.3681228), wk = 0.0078125 k( 49) = ( 0.1250000 -0.6142162 0.5521842), wk = 0.0078125 k( 50) = ( 0.1250000 -0.6142162 -0.7362456), wk = 0.0039062 k( 51) = ( 0.1250000 -0.4252250 0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 -0.4252250 0.1840614), wk = 0.0078125 k( 53) = ( 0.1250000 -0.4252250 0.3681228), wk = 0.0078125 k( 54) = ( 0.1250000 -0.4252250 0.5521842), wk = 0.0078125 k( 55) = ( 0.1250000 -0.4252250 -0.7362456), wk = 0.0039062 k( 56) = ( 0.1250000 -0.2362338 0.0000000), wk = 0.0039062 k( 57) = ( 0.1250000 -0.2362338 0.1840614), wk = 0.0078125 k( 58) = ( 0.1250000 -0.2362338 0.3681228), wk = 0.0078125 k( 59) = ( 0.1250000 -0.2362338 0.5521842), wk = 0.0078125 k( 60) = ( 0.1250000 -0.2362338 -0.7362456), wk = 0.0039062 k( 61) = ( 0.1250000 -0.0472426 0.0000000), wk = 0.0039062 k( 62) = ( 0.1250000 -0.0472426 0.1840614), wk = 0.0078125 k( 63) = ( 0.1250000 -0.0472426 0.3681228), wk = 0.0078125 k( 64) = ( 0.1250000 -0.0472426 0.5521842), wk = 0.0078125 k( 65) = ( 0.1250000 -0.0472426 -0.7362456), wk = 0.0039062 k( 66) = ( 0.2500000 0.2834973 -0.0000000), wk = 0.0039062 k( 67) = ( 0.2500000 0.2834973 0.1840614), wk = 0.0078125 k( 68) = ( 0.2500000 0.2834973 0.3681228), wk = 0.0078125 k( 69) = ( 0.2500000 0.2834973 0.5521842), wk = 0.0078125 k( 70) = ( 0.2500000 0.2834973 -0.7362456), wk = 0.0039062 k( 71) = ( 0.2500000 0.4724885 -0.0000000), wk = 0.0039062 k( 72) = ( 0.2500000 0.4724885 0.1840614), wk = 0.0078125 k( 73) = ( 0.2500000 0.4724885 0.3681228), wk = 0.0078125 k( 74) = ( 0.2500000 0.4724885 0.5521842), wk = 0.0078125 k( 75) = ( 0.2500000 0.4724885 -0.7362456), wk = 0.0039062 k( 76) = ( 0.2500000 0.6614797 -0.0000000), wk = 0.0039062 k( 77) = ( 0.2500000 0.6614797 0.1840614), wk = 0.0078125 k( 78) = ( 0.2500000 0.6614797 0.3681228), wk = 0.0078125 k( 79) = ( 0.2500000 0.6614797 0.5521842), wk = 0.0078125 k( 80) = ( 0.2500000 0.6614797 -0.7362456), wk = 0.0039062 k( 81) = ( 0.2500000 0.8504709 -0.0000000), wk = 0.0039062 k( 82) = ( 0.2500000 0.8504709 0.1840614), wk = 0.0078125 k( 83) = ( 0.2500000 0.8504709 0.3681228), wk = 0.0078125 k( 84) = ( 0.2500000 0.8504709 0.5521842), wk = 0.0078125 k( 85) = ( 0.2500000 0.8504709 -0.7362456), wk = 0.0039062 k( 86) = ( 0.2500000 -0.4724675 0.0000000), wk = 0.0039062 k( 87) = ( 0.2500000 -0.4724675 0.1840614), wk = 0.0078125 k( 88) = ( 0.2500000 -0.4724675 0.3681228), wk = 0.0078125 k( 89) = ( 0.2500000 -0.4724675 0.5521842), wk = 0.0078125 k( 90) = ( 0.2500000 -0.4724675 -0.7362456), wk = 0.0039062 k( 91) = ( 0.2500000 -0.2834763 0.0000000), wk = 0.0039062 k( 92) = ( 0.2500000 -0.2834763 0.1840614), wk = 0.0078125 k( 93) = ( 0.2500000 -0.2834763 0.3681228), wk = 0.0078125 k( 94) = ( 0.2500000 -0.2834763 0.5521842), wk = 0.0078125 k( 95) = ( 0.2500000 -0.2834763 -0.7362456), wk = 0.0039062 k( 96) = ( 0.2500000 -0.0944851 0.0000000), wk = 0.0039062 k( 97) = ( 0.2500000 -0.0944851 0.1840614), wk = 0.0078125 k( 98) = ( 0.2500000 -0.0944851 0.3681228), wk = 0.0078125 k( 99) = ( 0.2500000 -0.0944851 0.5521842), wk = 0.0078125 k( 100) = ( 0.2500000 -0.0944851 -0.7362456), wk = 0.0039062 k( 101) = ( 0.2500000 0.0945061 -0.0000000), wk = 0.0039062 k( 102) = ( 0.2500000 0.0945061 0.1840614), wk = 0.0078125 k( 103) = ( 0.2500000 0.0945061 0.3681228), wk = 0.0078125 k( 104) = ( 0.2500000 0.0945061 0.5521842), wk = 0.0078125 k( 105) = ( 0.2500000 0.0945061 -0.7362456), wk = 0.0039062 k( 106) = ( 0.3750000 0.4252459 -0.0000000), wk = 0.0039062 k( 107) = ( 0.3750000 0.4252459 0.1840614), wk = 0.0078125 k( 108) = ( 0.3750000 0.4252459 0.3681228), wk = 0.0078125 k( 109) = ( 0.3750000 0.4252459 0.5521842), wk = 0.0078125 k( 110) = ( 0.3750000 0.4252459 -0.7362456), wk = 0.0039062 k( 111) = ( 0.3750000 0.6142371 -0.0000000), wk = 0.0039062 k( 112) = ( 0.3750000 0.6142371 0.1840614), wk = 0.0078125 k( 113) = ( 0.3750000 0.6142371 0.3681228), wk = 0.0078125 k( 114) = ( 0.3750000 0.6142371 0.5521842), wk = 0.0078125 k( 115) = ( 0.3750000 0.6142371 -0.7362456), wk = 0.0039062 k( 116) = ( 0.3750000 0.8032283 -0.0000000), wk = 0.0039062 k( 117) = ( 0.3750000 0.8032283 0.1840614), wk = 0.0078125 k( 118) = ( 0.3750000 0.8032283 0.3681228), wk = 0.0078125 k( 119) = ( 0.3750000 0.8032283 0.5521842), wk = 0.0078125 k( 120) = ( 0.3750000 0.8032283 -0.7362456), wk = 0.0039062 k( 121) = ( 0.3750000 0.9922195 -0.0000000), wk = 0.0039062 k( 122) = ( 0.3750000 0.9922195 0.1840614), wk = 0.0078125 k( 123) = ( 0.3750000 0.9922195 0.3681228), wk = 0.0078125 k( 124) = ( 0.3750000 0.9922195 0.5521842), wk = 0.0078125 k( 125) = ( 0.3750000 0.9922195 -0.7362456), wk = 0.0039062 k( 126) = ( 0.3750000 -0.3307189 0.0000000), wk = 0.0039062 k( 127) = ( 0.3750000 -0.3307189 0.1840614), wk = 0.0078125 k( 128) = ( 0.3750000 -0.3307189 0.3681228), wk = 0.0078125 k( 129) = ( 0.3750000 -0.3307189 0.5521842), wk = 0.0078125 k( 130) = ( 0.3750000 -0.3307189 -0.7362456), wk = 0.0039062 k( 131) = ( 0.3750000 -0.1417277 0.0000000), wk = 0.0039062 k( 132) = ( 0.3750000 -0.1417277 0.1840614), wk = 0.0078125 k( 133) = ( 0.3750000 -0.1417277 0.3681228), wk = 0.0078125 k( 134) = ( 0.3750000 -0.1417277 0.5521842), wk = 0.0078125 k( 135) = ( 0.3750000 -0.1417277 -0.7362456), wk = 0.0039062 k( 136) = ( 0.3750000 0.0472635 -0.0000000), wk = 0.0039062 k( 137) = ( 0.3750000 0.0472635 0.1840614), wk = 0.0078125 k( 138) = ( 0.3750000 0.0472635 0.3681228), wk = 0.0078125 k( 139) = ( 0.3750000 0.0472635 0.5521842), wk = 0.0078125 k( 140) = ( 0.3750000 0.0472635 -0.7362456), wk = 0.0039062 k( 141) = ( 0.3750000 0.2362547 -0.0000000), wk = 0.0039062 k( 142) = ( 0.3750000 0.2362547 0.1840614), wk = 0.0078125 k( 143) = ( 0.3750000 0.2362547 0.3681228), wk = 0.0078125 k( 144) = ( 0.3750000 0.2362547 0.5521842), wk = 0.0078125 k( 145) = ( 0.3750000 0.2362547 -0.7362456), wk = 0.0039062 k( 146) = ( -0.5000000 -0.5669945 0.0000000), wk = 0.0019531 k( 147) = ( -0.5000000 -0.5669945 0.1840614), wk = 0.0039062 k( 148) = ( -0.5000000 -0.5669945 0.3681228), wk = 0.0039062 k( 149) = ( -0.5000000 -0.5669945 0.5521842), wk = 0.0039062 k( 150) = ( -0.5000000 -0.5669945 -0.7362456), wk = 0.0019531 k( 151) = ( -0.5000000 -0.3780033 0.0000000), wk = 0.0039062 k( 152) = ( -0.5000000 -0.3780033 0.1840614), wk = 0.0078125 k( 153) = ( -0.5000000 -0.3780033 0.3681228), wk = 0.0078125 k( 154) = ( -0.5000000 -0.3780033 0.5521842), wk = 0.0078125 k( 155) = ( -0.5000000 -0.3780033 -0.7362456), wk = 0.0039062 k( 156) = ( -0.5000000 -0.1890121 0.0000000), wk = 0.0039062 k( 157) = ( -0.5000000 -0.1890121 0.1840614), wk = 0.0078125 k( 158) = ( -0.5000000 -0.1890121 0.3681228), wk = 0.0078125 k( 159) = ( -0.5000000 -0.1890121 0.5521842), wk = 0.0078125 k( 160) = ( -0.5000000 -0.1890121 -0.7362456), wk = 0.0039062 k( 161) = ( -0.5000000 -0.0000209 0.0000000), wk = 0.0039062 k( 162) = ( -0.5000000 -0.0000209 0.1840614), wk = 0.0078125 k( 163) = ( -0.5000000 -0.0000209 0.3681228), wk = 0.0078125 k( 164) = ( -0.5000000 -0.0000209 0.5521842), wk = 0.0078125 k( 165) = ( -0.5000000 -0.0000209 -0.7362456), wk = 0.0039062 k( 166) = ( -0.5000000 -1.3229593 0.0000000), wk = 0.0019531 k( 167) = ( -0.5000000 -1.3229593 0.1840614), wk = 0.0039062 k( 168) = ( -0.5000000 -1.3229593 0.3681228), wk = 0.0039062 k( 169) = ( -0.5000000 -1.3229593 0.5521842), wk = 0.0039062 k( 170) = ( -0.5000000 -1.3229593 -0.7362456), 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: 30449 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 0.05 Mb ( 88, 40) NL pseudopotentials 0.06 Mb ( 44, 96) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.00 Mb ( 636) G-vector shells 0.00 Mb ( 332) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 88, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) 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 45.2 secs per-process dynamical memory: 39.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 64.7 secs total energy = -248.89763262 Ry Harris-Foulkes estimate = -249.08292047 Ry estimated scf accuracy < 0.42467549 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 2.5 total cpu time spent up to now is 84.5 secs total energy = -248.96790563 Ry Harris-Foulkes estimate = -248.97243185 Ry estimated scf accuracy < 0.01879165 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.87E-05, avg # of iterations = 3.1 total cpu time spent up to now is 105.6 secs total energy = -248.97057276 Ry Harris-Foulkes estimate = -248.97068455 Ry estimated scf accuracy < 0.00388440 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 3.1 total cpu time spent up to now is 125.1 secs total energy = -248.97106209 Ry Harris-Foulkes estimate = -248.97088867 Ry estimated scf accuracy < 0.00088268 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-06, avg # of iterations = 2.9 total cpu time spent up to now is 143.3 secs total energy = -248.97111201 Ry Harris-Foulkes estimate = -248.97112074 Ry estimated scf accuracy < 0.00003513 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 3.1 total cpu time spent up to now is 163.8 secs total energy = -248.97111906 Ry Harris-Foulkes estimate = -248.97111932 Ry estimated scf accuracy < 0.00000580 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-08, avg # of iterations = 2.1 total cpu time spent up to now is 182.2 secs total energy = -248.97112021 Ry Harris-Foulkes estimate = -248.97112006 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.43E-10, avg # of iterations = 2.4 total cpu time spent up to now is 203.3 secs total energy = -248.97112034 Ry Harris-Foulkes estimate = -248.97112030 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.70E-10, avg # of iterations = 2.0 total cpu time spent up to now is 221.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1737 PWs) bands (ev): -36.8358 -36.8358 -36.6006 -36.6006 -14.5083 -14.5083 -13.9883 -13.9883 -12.5727 -12.5727 -12.2601 -12.2601 -11.9043 -11.9043 -11.7565 -11.7565 6.3552 6.3552 11.1791 11.1791 14.3717 14.3717 14.7208 14.7208 14.9227 14.9227 15.1154 15.1154 17.0908 17.0908 18.1383 18.1383 18.6665 18.6665 19.3539 19.3539 20.4717 20.4718 20.5157 20.5157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -36.8226 -36.8226 -36.6050 -36.6050 -14.4990 -14.4990 -14.0210 -14.0210 -12.5544 -12.5544 -12.2767 -12.2767 -11.9278 -11.9278 -11.8129 -11.8129 6.5783 6.5783 11.3772 11.3772 13.6352 13.6352 14.5971 14.5971 15.3244 15.3244 15.3743 15.3743 16.7919 16.7919 17.5135 17.5135 18.6750 18.6750 19.5861 19.5861 20.3217 20.3217 20.5874 20.5874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3681 ( 1719 PWs) bands (ev): -36.7847 -36.7847 -36.6181 -36.6181 -14.4717 -14.4717 -14.1104 -14.1104 -12.5101 -12.5101 -12.2930 -12.2930 -12.0209 -12.0209 -11.9247 -11.9247 7.2073 7.2073 11.6617 11.6617 12.6223 12.6223 14.3657 14.3657 15.8210 15.8210 15.8744 15.8744 15.9857 15.9857 16.2804 16.2804 19.0454 19.0454 20.1908 20.1908 20.5112 20.5112 20.8492 20.8492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5522 ( 1707 PWs) bands (ev): -36.7348 -36.7348 -36.6441 -36.6441 -14.4229 -14.4229 -14.2302 -14.2302 -12.4529 -12.4529 -12.2789 -12.2789 -12.1545 -12.1545 -12.0236 -12.0236 8.1540 8.1540 10.6489 10.6489 13.0182 13.0182 14.2808 14.2808 14.9449 14.9449 15.2051 15.2051 16.1374 16.1374 16.1975 16.1975 20.2077 20.2077 20.9156 20.9156 20.9549 20.9549 21.3568 21.3568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7362 ( 1726 PWs) bands (ev): -36.6850 -36.6850 -36.6850 -36.6850 -14.3427 -14.3427 -14.3427 -14.3427 -12.3638 -12.3638 -12.3638 -12.3638 -12.1223 -12.1223 -12.1223 -12.1223 9.3321 9.3321 9.3321 9.3321 13.9227 13.9227 13.9227 13.9227 14.5315 14.5315 14.5315 14.5315 16.2469 16.2469 16.2469 16.2469 21.2542 21.2542 21.2542 21.2542 21.5591 21.5591 21.5591 21.5591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1725 PWs) bands (ev): -36.8242 -36.8242 -36.6056 -36.6056 -14.5010 -14.5010 -14.0253 -14.0253 -12.5577 -12.5577 -12.2747 -12.2747 -11.9421 -11.9421 -11.7644 -11.7644 6.5845 6.5845 11.3776 11.3776 13.4821 13.4821 14.5509 14.5509 14.9119 14.9119 16.2390 16.2390 17.2994 17.2994 17.8476 17.8476 17.9980 17.9980 18.7977 18.7977 20.1869 20.1869 21.5182 21.5182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6912 0.6912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1890 0.1841 ( 1730 PWs) bands (ev): -36.8113 -36.8113 -36.6091 -36.6091 -14.4930 -14.4930 -14.0552 -14.0552 -12.5426 -12.5426 -12.2896 -12.2896 -11.9722 -11.9722 -11.8123 -11.8123 6.7892 6.7892 11.5602 11.5602 13.5585 13.5585 13.8383 13.8383 15.2430 15.2430 16.0987 16.0987 16.9866 16.9866 17.1406 17.1406 18.3824 18.3824 19.1765 19.1765 20.4502 20.4502 20.9880 20.9880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3681 ( 1722 PWs) bands (ev): -36.7760 -36.7760 -36.6207 -36.6207 -14.4695 -14.4695 -14.1380 -14.1380 -12.5081 -12.5081 -12.3007 -12.3007 -12.0710 -12.0710 -11.9129 -11.9129 7.3653 7.3653 11.6855 11.6855 12.7837 12.7837 13.9784 13.9784 15.5582 15.5582 15.8999 15.8999 16.0890 16.0890 16.2532 16.2532 19.1043 19.1043 19.9220 19.9220 20.7291 20.7291 21.0779 21.0779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5522 ( 1714 PWs) bands (ev): -36.7285 -36.7285 -36.6444 -36.6444 -14.4267 -14.4267 -14.2495 -14.2495 -12.4651 -12.4651 -12.2794 -12.2794 -12.1918 -12.1918 -12.0159 -12.0159 8.2346 8.2346 10.5926 10.5926 13.2129 13.2129 14.2464 14.2464 15.0009 15.0009 15.1745 15.1745 15.9241 15.9241 16.0559 16.0559 20.2268 20.2268 20.7657 20.7657 21.2687 21.2688 21.4176 21.4178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1890-0.7362 ( 1716 PWs) bands (ev): -36.6816 -36.6816 -36.6816 -36.6816 -14.3539 -14.3539 -14.3535 -14.3535 -12.4151 -12.4151 -12.3386 -12.3386 -12.1693 -12.1693 -12.0904 -12.0904 9.3230 9.3230 9.3395 9.3395 14.0256 14.0256 14.0375 14.0375 14.6117 14.6117 14.6217 14.6217 16.0195 16.0195 16.0256 16.0256 21.1555 21.1556 21.1926 21.1926 21.5865 21.5865 21.5879 21.5879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3780-0.0000 ( 1736 PWs) bands (ev): -36.7940 -36.7940 -36.6214 -36.6214 -14.4805 -14.4805 -14.1212 -14.1212 -12.5267 -12.5267 -12.2989 -12.2989 -12.0235 -12.0235 -11.7915 -11.7915 7.1355 7.1355 11.7552 11.7552 12.6951 12.6951 14.6275 14.6275 14.8416 14.8416 16.4957 16.4957 17.2607 17.2607 17.4488 17.4488 18.2110 18.2110 18.5812 18.5812 19.4348 19.4348 21.4029 21.4029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3780 0.1841 ( 1729 PWs) bands (ev): -36.7825 -36.7825 -36.6229 -36.6229 -14.4758 -14.4758 -14.1444 -14.1444 -12.5240 -12.5240 -12.3038 -12.3038 -12.0620 -12.0620 -11.8280 -11.8280 7.2923 7.2923 11.9152 11.9152 12.8477 12.8477 13.9033 13.9033 15.0225 15.0225 16.1689 16.1689 16.7538 16.7538 17.3079 17.3079 18.1421 18.1421 19.1852 19.1852 20.1369 20.1369 21.4438 21.4438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3780 0.3681 ( 1723 PWs) bands (ev): -36.7520 -36.7520 -36.6296 -36.6296 -14.4621 -14.4621 -14.2098 -14.2098 -12.5199 -12.5199 -12.2927 -12.2927 -12.1663 -12.1663 -11.9132 -11.9132 7.7374 7.7374 11.6573 11.6573 13.0272 13.0272 13.6400 13.6400 15.2674 15.2674 15.5006 15.5006 16.0356 16.0356 16.4400 16.4400 19.1741 19.1741 20.0954 20.0954 20.7630 20.7630 21.4352 21.4353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3780 0.5522 ( 1722 PWs) bands (ev): -36.7123 -36.7123 -36.6456 -36.6456 -14.4349 -14.4349 -14.2994 -14.2994 -12.5022 -12.5022 -12.3028 -12.3028 -12.2311 -12.2311 -12.0131 -12.0131 8.4283 8.4283 10.4775 10.4775 13.5723 13.5723 14.1480 14.1480 14.6976 14.6976 15.0550 15.0550 15.8860 15.8860 16.0871 16.0871 20.2284 20.2284 21.0727 21.0727 21.1965 21.1965 21.4637 21.4637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3780-0.7362 ( 1718 PWs) bands (ev): -36.6740 -36.6740 -36.6740 -36.6740 -14.3819 -14.3819 -14.3815 -14.3815 -12.4683 -12.4683 -12.3815 -12.3815 -12.1749 -12.1749 -12.0845 -12.0845 9.3366 9.3366 9.3564 9.3564 14.0999 14.0999 14.1450 14.1450 14.5847 14.5847 14.6155 14.6155 15.9658 15.9658 15.9822 15.9822 20.9513 20.9513 20.9585 20.9585 21.7308 21.7308 21.7428 21.7428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5670-0.0000 ( 1735 PWs) bands (ev): -36.7544 -36.7544 -36.6461 -36.6461 -14.4476 -14.4476 -14.2347 -14.2347 -12.5001 -12.5001 -12.3242 -12.3242 -12.0711 -12.0711 -11.8360 -11.8360 7.6429 7.6429 11.7577 11.7577 13.1951 13.1951 14.1394 14.1394 14.6733 14.6733 16.1389 16.1389 16.9408 16.9408 17.2510 17.2510 18.6298 18.6298 18.6663 18.6663 20.0270 20.0270 21.1442 21.1443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5670 0.1841 ( 1723 PWs) bands (ev): -36.7452 -36.7452 -36.6451 -36.6451 -14.4470 -14.4470 -14.2502 -14.2502 -12.5175 -12.5175 -12.3110 -12.3110 -12.1161 -12.1161 -11.8640 -11.8640 7.7558 7.7558 11.9151 11.9151 13.0660 13.0660 13.8627 13.8627 14.8814 14.8814 15.6549 15.6549 16.5027 16.5027 17.0239 17.0239 19.0298 19.0298 19.0967 19.0967 20.3995 20.3995 21.2377 21.2377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5670 0.3681 ( 1726 PWs) bands (ev): -36.7217 -36.7217 -36.6449 -36.6449 -14.4459 -14.4459 -14.2951 -14.2951 -12.5457 -12.5457 -12.2828 -12.2828 -12.2196 -12.2196 -11.9347 -11.9347 8.0882 8.0882 11.4829 11.4829 13.0241 13.0241 14.0939 14.0939 14.7936 14.7936 15.1439 15.1439 16.0465 16.0465 16.4714 16.4714 19.7878 19.7878 19.9430 19.9430 21.0845 21.0845 21.3729 21.3729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5670 0.5522 ( 1729 PWs) bands (ev): -36.6922 -36.6922 -36.6506 -36.6506 -14.4390 -14.4390 -14.3575 -14.3575 -12.5421 -12.5421 -12.3689 -12.3689 -12.2040 -12.2040 -12.0241 -12.0241 8.6335 8.6335 10.3811 10.3811 13.4716 13.4716 14.0668 14.0668 14.3707 14.3707 14.9487 14.9487 16.2506 16.2506 16.3791 16.3791 20.4624 20.4624 21.0506 21.0506 21.3021 21.3021 21.7426 21.7426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5670-0.7362 ( 1716 PWs) bands (ev): -36.6662 -36.6662 -36.6662 -36.6662 -14.4115 -14.4115 -14.4114 -14.4114 -12.5029 -12.5029 -12.4546 -12.4546 -12.1460 -12.1460 -12.0950 -12.0950 9.3918 9.3918 9.4037 9.4037 13.6990 13.6990 13.7236 13.7236 14.6056 14.6056 14.6203 14.6203 16.4768 16.4768 16.4839 16.4839 21.0117 21.0117 21.0137 21.0137 21.9026 21.9026 21.9126 21.9126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7560 0.0000 ( 1724 PWs) bands (ev): -36.7295 -36.7295 -36.6644 -36.6644 -14.4188 -14.4188 -14.2983 -14.2983 -12.4855 -12.4855 -12.3472 -12.3472 -12.0692 -12.0692 -11.8640 -11.8640 7.8181 7.8181 11.8312 11.8312 13.8514 13.8514 13.9251 13.9251 14.2727 14.2727 15.6685 15.6685 16.7815 16.7815 17.1507 17.1507 18.7020 18.7020 19.5415 19.5415 20.3873 20.3873 20.5172 20.5172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7560 0.1841 ( 1734 PWs) bands (ev): -36.7224 -36.7224 -36.6620 -36.6620 -14.4211 -14.4211 -14.3095 -14.3095 -12.5151 -12.5151 -12.3249 -12.3249 -12.1156 -12.1156 -11.8877 -11.8877 7.9204 7.9204 11.9099 11.9099 13.2457 13.2457 14.1900 14.1900 14.5947 14.5947 15.1986 15.1986 16.5101 16.5101 16.8236 16.8236 18.9660 18.9660 19.9869 19.9869 20.5598 20.5599 21.0960 21.0961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7560 0.3681 ( 1730 PWs) bands (ev): -36.7033 -36.7033 -36.6571 -36.6571 -14.4285 -14.4285 -14.3425 -14.3425 -12.5570 -12.5570 -12.3073 -12.3073 -12.2029 -12.2029 -11.9507 -11.9507 8.2250 8.2250 11.3516 11.3516 13.1963 13.1963 14.3659 14.3659 14.5160 14.5160 14.9224 14.9224 16.0771 16.0771 16.4246 16.4246 19.7593 19.7593 20.7601 20.7601 20.9355 20.9355 21.4279 21.4279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7560 0.5522 ( 1736 PWs) bands (ev): -36.6809 -36.6809 -36.6558 -36.6558 -14.4352 -14.4352 -14.3882 -14.3882 -12.5581 -12.5581 -12.3977 -12.3977 -12.1852 -12.1852 -12.0334 -12.0334 8.7291 8.7291 10.3352 10.3352 13.4226 13.4226 13.7449 13.7449 14.4847 14.4847 14.8878 14.8878 16.4683 16.4683 16.5217 16.5217 20.7795 20.7795 21.1444 21.1444 21.3681 21.3681 21.8114 21.8114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7560-0.7362 ( 1736 PWs) bands (ev): -36.6634 -36.6634 -36.6634 -36.6634 -14.4244 -14.4244 -14.4244 -14.4244 -12.5005 -12.5005 -12.5005 -12.5005 -12.1164 -12.1164 -12.1164 -12.1164 9.4338 9.4338 9.4338 9.4338 13.4612 13.4612 13.4612 13.4612 14.6289 14.6289 14.6289 14.6289 16.7676 16.7676 16.7676 16.7676 21.2342 21.2342 21.2342 21.2342 21.8975 21.8975 21.8975 21.8975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1725 PWs) bands (ev): -36.8242 -36.8242 -36.6056 -36.6056 -14.5010 -14.5010 -14.0253 -14.0253 -12.5577 -12.5577 -12.2747 -12.2747 -11.9421 -11.9421 -11.7644 -11.7644 6.5845 6.5845 11.3776 11.3776 13.4821 13.4821 14.5509 14.5509 14.9119 14.9119 16.2390 16.2390 17.2994 17.2994 17.8476 17.8476 17.9980 17.9980 18.7977 18.7977 20.1869 20.1869 21.5182 21.5183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6911 0.6911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1417 0.1841 ( 1730 PWs) bands (ev): -36.8113 -36.8113 -36.6091 -36.6091 -14.4930 -14.4930 -14.0552 -14.0552 -12.5426 -12.5426 -12.2896 -12.2896 -11.9722 -11.9722 -11.8123 -11.8123 6.7892 6.7892 11.5602 11.5602 13.5585 13.5585 13.8383 13.8383 15.2430 15.2430 16.0987 16.0987 16.9866 16.9866 17.1406 17.1406 18.3824 18.3824 19.1765 19.1765 20.4502 20.4502 20.9880 20.9880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3681 ( 1722 PWs) bands (ev): -36.7760 -36.7760 -36.6207 -36.6207 -14.4695 -14.4695 -14.1380 -14.1380 -12.5081 -12.5081 -12.3007 -12.3007 -12.0710 -12.0710 -11.9129 -11.9129 7.3653 7.3653 11.6855 11.6855 12.7837 12.7837 13.9784 13.9784 15.5582 15.5582 15.8999 15.8999 16.0890 16.0890 16.2532 16.2532 19.1043 19.1043 19.9220 19.9220 20.7291 20.7291 21.0779 21.0780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5522 ( 1714 PWs) bands (ev): -36.7285 -36.7285 -36.6444 -36.6444 -14.4267 -14.4267 -14.2495 -14.2495 -12.4651 -12.4651 -12.2794 -12.2794 -12.1918 -12.1918 -12.0159 -12.0159 8.2346 8.2346 10.5926 10.5926 13.2129 13.2129 14.2464 14.2464 15.0009 15.0009 15.1745 15.1745 15.9241 15.9241 16.0559 16.0559 20.2268 20.2268 20.7657 20.7657 21.2687 21.2687 21.4176 21.4176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1417-0.7362 ( 1716 PWs) bands (ev): -36.6816 -36.6816 -36.6816 -36.6816 -14.3539 -14.3539 -14.3535 -14.3535 -12.4151 -12.4151 -12.3386 -12.3386 -12.1693 -12.1693 -12.0904 -12.0904 9.3230 9.3230 9.3395 9.3395 14.0256 14.0256 14.0375 14.0375 14.6117 14.6117 14.6217 14.6217 16.0195 16.0195 16.0256 16.0256 21.1555 21.1555 21.1926 21.1926 21.5865 21.5865 21.5879 21.5879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -36.8005 -36.8005 -36.6149 -36.6149 -14.4942 -14.4942 -14.1070 -14.1070 -12.5423 -12.5423 -12.3050 -12.3050 -12.0202 -12.0202 -11.7697 -11.7697 7.0789 7.0789 11.9851 11.9851 12.2961 12.2961 14.7464 14.7464 14.8257 14.8257 16.9296 16.9296 17.1974 17.1974 17.5064 17.5064 17.8972 17.8972 18.5031 18.5031 19.5090 19.5090 21.2325 21.2325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -36.7884 -36.7884 -36.6168 -36.6168 -14.4876 -14.4876 -14.1306 -14.1306 -12.5340 -12.5340 -12.3138 -12.3138 -12.0549 -12.0549 -11.8142 -11.8142 7.2374 7.2374 12.0658 12.0658 12.5515 12.5515 13.9298 13.9298 15.0262 15.0262 16.4902 16.4902 16.7609 16.7609 17.1809 17.1809 18.2611 18.2611 19.0477 19.0477 20.0654 20.0654 21.4729 21.4729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3681 ( 1713 PWs) bands (ev): -36.7564 -36.7564 -36.6248 -36.6248 -14.4688 -14.4688 -14.1974 -14.1974 -12.5157 -12.5157 -12.3114 -12.3114 -12.1522 -12.1522 -11.9181 -11.9181 7.6858 7.6858 11.6337 11.6337 13.2338 13.2338 13.3336 13.3336 15.3294 15.3294 15.6042 15.6042 16.0663 16.0663 16.3797 16.3797 19.4175 19.4175 19.9501 19.9501 20.8133 20.8133 21.5137 21.5137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5522 ( 1730 PWs) bands (ev): -36.7150 -36.7150 -36.6433 -36.6433 -14.4352 -14.4352 -14.2895 -14.2895 -12.4837 -12.4837 -12.2932 -12.2932 -12.2478 -12.2478 -12.0362 -12.0362 8.3792 8.3792 10.4359 10.4359 13.6605 13.6605 14.0826 14.0826 14.8166 14.8166 15.0852 15.0852 15.8225 15.8225 15.9717 15.9717 20.5845 20.5845 21.0380 21.0380 21.3437 21.3438 21.5442 21.5442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3307-0.7362 ( 1730 PWs) bands (ev): -36.6743 -36.6743 -36.6743 -36.6743 -14.3780 -14.3780 -14.3741 -14.3741 -12.4304 -12.4304 -12.3834 -12.3834 -12.1821 -12.1821 -12.1277 -12.1277 9.2923 9.2923 9.3072 9.3072 14.1594 14.1594 14.1827 14.1827 14.6941 14.6941 14.6968 14.6968 15.8053 15.8053 15.8263 15.8263 21.4170 21.4170 21.4456 21.4456 21.5738 21.5738 21.6291 21.6291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5197-0.0000 ( 1742 PWs) bands (ev): -36.7642 -36.7642 -36.6364 -36.6364 -14.4668 -14.4668 -14.2147 -14.2147 -12.5119 -12.5119 -12.3346 -12.3346 -12.0743 -12.0743 -11.8079 -11.8079 7.6196 7.6196 11.6952 11.6952 12.8877 12.8877 14.2529 14.2529 14.6717 14.6717 16.8142 16.8142 17.1431 17.1431 17.4892 17.4892 17.7741 17.7741 18.4602 18.4602 19.8605 19.8605 20.9575 20.9575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5197 0.1841 ( 1732 PWs) bands (ev): -36.7543 -36.7543 -36.6361 -36.6361 -14.4639 -14.4639 -14.2313 -14.2313 -12.5220 -12.5220 -12.3265 -12.3265 -12.1150 -12.1150 -11.8446 -11.8446 7.7245 7.7245 11.9658 11.9658 12.7134 12.7134 13.7897 13.7897 14.9537 14.9537 16.1493 16.1493 16.5864 16.5864 17.1330 17.1330 18.7037 18.7037 18.9542 18.9542 20.1780 20.1780 21.3239 21.3239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5197 0.3681 ( 1720 PWs) bands (ev): -36.7285 -36.7285 -36.6378 -36.6378 -14.4566 -14.4566 -14.2791 -14.2791 -12.5385 -12.5385 -12.2980 -12.2980 -12.2170 -12.2170 -11.9343 -11.9343 8.0368 8.0368 11.5354 11.5354 12.8019 12.8019 13.8658 13.8658 15.1879 15.1879 15.2641 15.2641 16.0143 16.0143 16.5471 16.5471 19.8763 19.8763 19.9569 19.9569 20.7719 20.7719 21.6234 21.6234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5197 0.5522 ( 1726 PWs) bands (ev): -36.6960 -36.6960 -36.6468 -36.6468 -14.4417 -14.4417 -14.3459 -14.3459 -12.5270 -12.5270 -12.3488 -12.3488 -12.2325 -12.2325 -12.0416 -12.0416 8.5611 8.5611 10.3274 10.3274 13.5814 13.5814 13.9492 13.9492 14.6619 14.6619 14.9437 14.9437 16.1808 16.1808 16.2864 16.2864 20.9256 20.9256 21.0500 21.0500 21.3581 21.3581 21.5690 21.5690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5197-0.7362 ( 1728 PWs) bands (ev): -36.6665 -36.6665 -36.6665 -36.6665 -14.4114 -14.4114 -14.4011 -14.4011 -12.4851 -12.4851 -12.4329 -12.4329 -12.1671 -12.1671 -12.1267 -12.1267 9.3183 9.3183 9.3188 9.3188 13.8864 13.8864 13.8917 13.8917 14.6558 14.6558 14.6687 14.6687 16.2937 16.2937 16.2991 16.2991 21.3644 21.3644 21.3793 21.3793 21.7867 21.7867 21.8182 21.8182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7087-0.0000 ( 1725 PWs) bands (ev): -36.7296 -36.7296 -36.6643 -36.6643 -14.4205 -14.4205 -14.2965 -14.2965 -12.4773 -12.4773 -12.3578 -12.3578 -12.0694 -12.0694 -11.8616 -11.8616 7.8187 7.8187 11.8543 11.8543 13.8339 13.8339 13.9096 13.9096 14.0895 14.0895 16.0065 16.0065 16.9680 16.9680 17.2322 17.2322 18.3326 18.3326 18.8290 18.8290 20.4934 20.4935 21.1779 21.1781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7087 0.1841 ( 1726 PWs) bands (ev): -36.7223 -36.7223 -36.6619 -36.6619 -14.4221 -14.4221 -14.3084 -14.3084 -12.5101 -12.5101 -12.3340 -12.3340 -12.1118 -12.1118 -11.8875 -11.8875 7.9205 7.9205 11.9987 11.9987 13.0400 13.0400 14.1429 14.1429 14.5390 14.5390 15.5262 15.5262 16.6072 16.6072 16.8527 16.8527 18.6400 18.6400 19.6423 19.6423 20.5253 20.5253 21.4221 21.4221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7087 0.3681 ( 1734 PWs) bands (ev): -36.7035 -36.7035 -36.6571 -36.6571 -14.4284 -14.4284 -14.3426 -14.3426 -12.5570 -12.5570 -12.3106 -12.3106 -12.1980 -12.1980 -11.9523 -11.9523 8.2233 8.2233 11.4355 11.4355 12.9222 12.9222 14.2355 14.2355 14.8173 14.8173 15.0792 15.0792 15.9903 15.9903 16.4779 16.4779 19.5744 19.5744 20.6920 20.6920 20.8573 20.8573 21.4687 21.4687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7087 0.5522 ( 1726 PWs) bands (ev): -36.6807 -36.6807 -36.6557 -36.6557 -14.4353 -14.4353 -14.3879 -14.3879 -12.5692 -12.5692 -12.3711 -12.3711 -12.2074 -12.2074 -12.0266 -12.0266 8.7254 8.7254 10.3560 10.3560 13.2540 13.2540 13.7912 13.7912 14.5945 14.5945 14.9062 14.9062 16.4750 16.4750 16.5579 16.5579 20.6476 20.6476 21.1494 21.1494 21.4134 21.4134 21.7329 21.7329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7087-0.7362 ( 1730 PWs) bands (ev): -36.6633 -36.6633 -36.6633 -36.6633 -14.4315 -14.4315 -14.4170 -14.4170 -12.5562 -12.5562 -12.4248 -12.4248 -12.1857 -12.1857 -12.0671 -12.0671 9.4253 9.4253 9.4424 9.4424 13.4427 13.4427 13.4561 13.4561 14.6226 14.6226 14.6429 14.6429 16.7919 16.7919 16.8193 16.8193 21.2139 21.2139 21.2216 21.2216 21.8413 21.8413 21.8429 21.8429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6142 0.0000 ( 1732 PWs) bands (ev): -36.7363 -36.7363 -36.6643 -36.6643 -14.4143 -14.4143 -14.2687 -14.2687 -12.4721 -12.4721 -12.3241 -12.3241 -12.0613 -12.0613 -11.8781 -11.8781 7.6737 7.6737 12.0039 12.0039 13.3790 13.3790 13.9716 13.9716 14.7769 14.7769 15.5505 15.5505 16.8692 16.8692 17.1352 17.1352 18.5987 18.5987 19.5439 19.5439 20.3046 20.3046 20.5843 20.5843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6142 0.1841 ( 1733 PWs) bands (ev): -36.7288 -36.7288 -36.6620 -36.6620 -14.4168 -14.4168 -14.2831 -14.2831 -12.5029 -12.5029 -12.3062 -12.3062 -12.1046 -12.1046 -11.8959 -11.8959 7.7985 7.7985 12.0624 12.0624 13.2571 13.2571 13.9111 13.9111 14.8652 14.8652 15.1959 15.1959 16.4612 16.4612 16.9467 16.9467 18.8258 18.8258 19.5400 19.5400 20.7966 20.7966 20.9854 20.9854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6142 0.3681 ( 1731 PWs) bands (ev): -36.7090 -36.7090 -36.6579 -36.6579 -14.4250 -14.4250 -14.3236 -14.3236 -12.5533 -12.5533 -12.2918 -12.2918 -12.1888 -12.1888 -11.9419 -11.9419 8.1610 8.1610 11.5265 11.5265 13.1639 13.1639 14.0871 14.0871 14.6290 14.6290 15.1147 15.1147 16.1226 16.1226 16.3623 16.3623 19.2964 19.2964 20.1009 20.1009 21.1257 21.1257 21.5726 21.5726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6142 0.5522 ( 1731 PWs) bands (ev): -36.6853 -36.6853 -36.6576 -36.6576 -14.4322 -14.4322 -14.3767 -14.3767 -12.5755 -12.5755 -12.3568 -12.3568 -12.1965 -12.1965 -11.9953 -11.9953 8.7400 8.7400 10.4864 10.4864 13.2751 13.2751 13.6592 13.6592 14.5791 14.5791 15.0438 15.0438 16.3344 16.3344 16.5313 16.5313 19.8862 19.8862 20.9900 20.9900 21.1023 21.1023 21.9969 21.9969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6142-0.7362 ( 1730 PWs) bands (ev): -36.6664 -36.6664 -36.6664 -36.6664 -14.4260 -14.4260 -14.4115 -14.4115 -12.5725 -12.5725 -12.4040 -12.4040 -12.1811 -12.1811 -12.0226 -12.0226 9.5064 9.5064 9.5368 9.5368 13.3427 13.3427 13.3697 13.3697 14.6996 14.6996 14.7325 14.7325 16.7047 16.7047 16.7270 16.7270 20.5793 20.5793 20.5851 20.5851 21.8558 21.8558 21.8633 21.8633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -36.7761 -36.7761 -36.6396 -36.6396 -14.4427 -14.4427 -14.1601 -14.1601 -12.4837 -12.4837 -12.2853 -12.2853 -12.0329 -12.0329 -11.8473 -11.8473 7.2740 7.2740 11.6310 11.6310 13.2600 13.2600 14.3801 14.3801 14.8999 14.8999 15.7122 15.7122 16.9885 16.9885 17.5466 17.5466 18.7353 18.7353 18.9068 18.9068 19.6802 19.6802 21.1999 21.2000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1729 PWs) bands (ev): -36.7660 -36.7660 -36.6398 -36.6398 -14.4427 -14.4427 -14.1821 -14.1821 -12.4965 -12.4965 -12.2831 -12.2831 -12.0753 -12.0753 -11.8654 -11.8654 7.4277 7.4277 11.8231 11.8231 13.2858 13.2858 13.8657 13.8657 15.0542 15.0542 15.4891 15.4891 16.6611 16.6611 17.3395 17.3395 18.3683 18.3683 19.3030 19.3030 20.4438 20.4438 21.0504 21.0504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3681 ( 1728 PWs) bands (ev): -36.7393 -36.7393 -36.6426 -36.6426 -14.4421 -14.4421 -14.2436 -14.2436 -12.5255 -12.5255 -12.2733 -12.2733 -12.1696 -12.1696 -11.9110 -11.9110 7.8672 7.8672 11.7419 11.7419 12.8542 12.8542 13.9933 13.9933 14.9653 14.9653 15.4316 15.4316 15.9799 15.9799 16.6444 16.6444 18.8273 18.8273 19.9522 19.9522 20.7715 20.7715 21.3184 21.3184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5522 ( 1723 PWs) bands (ev): -36.7052 -36.7052 -36.6526 -36.6526 -14.4322 -14.4322 -14.3253 -14.3253 -12.5400 -12.5400 -12.3276 -12.3276 -12.1841 -12.1841 -11.9694 -11.9694 8.5548 8.5548 10.5913 10.5913 13.3109 13.3109 14.0157 14.0157 14.6921 14.6921 15.1769 15.1769 16.0401 16.0401 16.3334 16.3334 19.4074 19.4074 20.6853 20.6853 21.0414 21.0414 21.4730 21.4730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4252-0.7362 ( 1720 PWs) bands (ev): -36.6739 -36.6739 -36.6739 -36.6739 -14.4005 -14.4005 -14.3900 -14.3900 -12.5352 -12.5352 -12.3777 -12.3777 -12.1570 -12.1570 -12.0048 -12.0048 9.4532 9.4532 9.4862 9.4862 13.7022 13.7022 13.7365 13.7365 14.7829 14.7829 14.8248 14.8248 16.2614 16.2614 16.2737 16.2737 20.0764 20.0764 20.0814 20.0814 21.8171 21.8171 21.8242 21.8242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -36.8107 -36.8107 -36.6195 -36.6195 -14.4694 -14.4694 -14.0577 -14.0577 -12.5133 -12.5133 -12.2672 -12.2672 -11.9554 -11.9554 -11.8130 -11.8130 6.7603 6.7603 11.2671 11.2671 13.6737 13.6737 14.6579 14.6579 14.7830 14.7830 15.8005 15.8005 16.9435 16.9435 18.0417 18.0417 18.4731 18.4731 19.0626 19.0626 19.8690 19.8690 21.1626 21.1626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0825 0.0825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2362 0.1841 ( 1721 PWs) bands (ev): -36.7987 -36.7987 -36.6217 -36.6217 -14.4660 -14.4660 -14.0869 -14.0869 -12.5079 -12.5079 -12.2777 -12.2777 -11.9967 -11.9967 -11.8374 -11.8374 6.9520 6.9520 11.4961 11.4961 13.4668 13.4668 14.1097 14.1097 15.0997 15.0997 15.7406 15.7406 17.2286 17.2286 17.3281 17.3281 18.0104 18.0104 19.4973 19.4973 20.2580 20.2580 21.0349 21.0349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4735 0.4735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2362 0.3681 ( 1721 PWs) bands (ev): -36.7663 -36.7663 -36.6304 -36.6304 -14.4548 -14.4548 -14.1673 -14.1673 -12.5019 -12.5019 -12.2825 -12.2825 -12.1017 -12.1017 -11.8931 -11.8931 7.4933 7.4933 11.8046 11.8046 12.5110 12.5110 14.2319 14.2319 15.3532 15.3532 15.7571 15.7571 16.1648 16.1648 16.6583 16.6583 18.6626 18.6626 19.8896 19.8896 20.4237 20.4237 21.2563 21.2564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5522 ( 1715 PWs) bands (ev): -36.7233 -36.7233 -36.6495 -36.6495 -14.4276 -14.4276 -14.2736 -14.2736 -12.4900 -12.4900 -12.3119 -12.3119 -12.1532 -12.1532 -11.9667 -11.9667 8.3174 8.3174 10.6225 10.6225 13.1623 13.1623 14.3315 14.3315 15.1208 15.1208 15.2465 15.2465 15.8682 15.8682 16.2319 16.2319 19.5353 19.5353 20.4143 20.4143 20.9500 20.9500 21.1310 21.1311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2362-0.7362 ( 1716 PWs) bands (ev): -36.6815 -36.6815 -36.6815 -36.6815 -14.3708 -14.3708 -14.3662 -14.3662 -12.4652 -12.4652 -12.3716 -12.3716 -12.1158 -12.1158 -12.0234 -12.0234 9.3629 9.3629 9.3844 9.3844 14.0310 14.0310 14.0483 14.0483 14.7725 14.7725 14.7937 14.7937 16.0470 16.0470 16.0542 16.0542 20.1799 20.1799 20.2000 20.2000 21.6581 21.6581 21.6616 21.6616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0472 0.0000 ( 1730 PWs) bands (ev): -36.8285 -36.8285 -36.6079 -36.6079 -14.4910 -14.4910 -14.0060 -14.0060 -12.5474 -12.5474 -12.2570 -12.2570 -11.9109 -11.9109 -11.7844 -11.7844 6.4605 6.4605 11.1350 11.1350 14.2461 14.2461 14.7131 14.7131 14.8957 14.8957 15.3022 15.3022 16.8434 16.8434 18.3171 18.3171 18.7294 18.7294 19.2377 19.2377 20.2507 20.2507 20.6267 20.6267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0472 0.1841 ( 1735 PWs) bands (ev): -36.8154 -36.8154 -36.6115 -36.6115 -14.4844 -14.4844 -14.0383 -14.0383 -12.5333 -12.5333 -12.2717 -12.2717 -11.9448 -11.9448 -11.8238 -11.8238 6.6750 6.6750 11.3561 11.3561 13.5541 13.5541 14.6236 14.6236 15.1475 15.1475 15.5450 15.5450 16.7494 16.7494 17.6636 17.6636 18.7374 18.7374 19.1976 19.1976 20.3927 20.3927 20.6925 20.6925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0472 0.3681 ( 1725 PWs) bands (ev): -36.7800 -36.7800 -36.6230 -36.6230 -14.4642 -14.4642 -14.1268 -14.1268 -12.5032 -12.5032 -12.2838 -12.2838 -12.0536 -12.0536 -11.9001 -11.9001 7.2800 7.2800 11.7353 11.7353 12.4696 12.4696 14.4460 14.4460 15.5525 15.5525 15.8352 15.8352 16.3652 16.3652 16.4058 16.4058 19.0764 19.0764 19.3673 19.3673 20.7118 20.7118 21.0919 21.0919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0472 0.5522 ( 1710 PWs) bands (ev): -36.7320 -36.7320 -36.6470 -36.6470 -14.4243 -14.4243 -14.2441 -14.2441 -12.4644 -12.4644 -12.2954 -12.2954 -12.1439 -12.1439 -11.9878 -11.9878 8.1930 8.1930 10.6453 10.6453 13.0177 13.0177 14.3894 14.3894 15.0097 15.0097 15.3214 15.3214 16.0796 16.0796 16.2262 16.2262 19.9170 19.9170 20.1543 20.1543 21.2117 21.2118 21.2892 21.2892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0472-0.7362 ( 1710 PWs) bands (ev): -36.6846 -36.6846 -36.6846 -36.6846 -14.3516 -14.3516 -14.3516 -14.3516 -12.3904 -12.3904 -12.3904 -12.3904 -12.0843 -12.0843 -12.0843 -12.0843 9.3381 9.3381 9.3381 9.3381 14.0071 14.0071 14.0071 14.0071 14.6475 14.6475 14.6475 14.6475 16.1802 16.1802 16.1802 16.1802 20.6859 20.6859 20.6859 20.6859 21.5434 21.5434 21.5434 21.5434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1736 PWs) bands (ev): -36.7940 -36.7940 -36.6214 -36.6214 -14.4805 -14.4805 -14.1212 -14.1212 -12.5267 -12.5267 -12.2989 -12.2989 -12.0235 -12.0235 -11.7915 -11.7915 7.1355 7.1355 11.7552 11.7552 12.6951 12.6951 14.6275 14.6275 14.8416 14.8416 16.4957 16.4957 17.2607 17.2607 17.4488 17.4488 18.2110 18.2110 18.5812 18.5812 19.4348 19.4348 21.4029 21.4029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1841 ( 1729 PWs) bands (ev): -36.7825 -36.7825 -36.6229 -36.6229 -14.4758 -14.4758 -14.1444 -14.1444 -12.5240 -12.5240 -12.3038 -12.3038 -12.0620 -12.0620 -11.8280 -11.8280 7.2923 7.2923 11.9152 11.9152 12.8477 12.8477 13.9033 13.9033 15.0225 15.0225 16.1689 16.1689 16.7538 16.7538 17.3079 17.3079 18.1421 18.1421 19.1852 19.1852 20.1369 20.1369 21.4438 21.4438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2835 0.3681 ( 1723 PWs) bands (ev): -36.7520 -36.7520 -36.6296 -36.6296 -14.4621 -14.4621 -14.2098 -14.2098 -12.5199 -12.5199 -12.2927 -12.2927 -12.1663 -12.1663 -11.9132 -11.9132 7.7374 7.7374 11.6573 11.6573 13.0272 13.0272 13.6400 13.6400 15.2674 15.2674 15.5006 15.5006 16.0356 16.0356 16.4400 16.4400 19.1741 19.1741 20.0954 20.0954 20.7630 20.7630 21.4353 21.4353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5522 ( 1722 PWs) bands (ev): -36.7123 -36.7123 -36.6456 -36.6456 -14.4349 -14.4349 -14.2994 -14.2994 -12.5022 -12.5022 -12.3028 -12.3028 -12.2311 -12.2311 -12.0131 -12.0131 8.4283 8.4283 10.4775 10.4775 13.5723 13.5723 14.1480 14.1480 14.6976 14.6976 15.0550 15.0550 15.8860 15.8860 16.0871 16.0871 20.2284 20.2284 21.0727 21.0727 21.1965 21.1965 21.4637 21.4637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2835-0.7362 ( 1718 PWs) bands (ev): -36.6740 -36.6740 -36.6740 -36.6740 -14.3819 -14.3819 -14.3815 -14.3815 -12.4683 -12.4683 -12.3815 -12.3815 -12.1749 -12.1749 -12.0845 -12.0845 9.3366 9.3366 9.3564 9.3564 14.0999 14.0999 14.1450 14.1450 14.5847 14.5847 14.6155 14.6155 15.9658 15.9658 15.9822 15.9822 20.9513 20.9513 20.9585 20.9585 21.7308 21.7308 21.7428 21.7428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4725-0.0000 ( 1742 PWs) bands (ev): -36.7642 -36.7642 -36.6364 -36.6364 -14.4668 -14.4668 -14.2147 -14.2147 -12.5119 -12.5119 -12.3346 -12.3346 -12.0743 -12.0743 -11.8079 -11.8079 7.6196 7.6196 11.6952 11.6952 12.8877 12.8877 14.2529 14.2529 14.6717 14.6717 16.8142 16.8142 17.1431 17.1431 17.4892 17.4892 17.7741 17.7741 18.4602 18.4602 19.8605 19.8605 20.9575 20.9575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4725 0.1841 ( 1732 PWs) bands (ev): -36.7543 -36.7543 -36.6361 -36.6361 -14.4639 -14.4639 -14.2313 -14.2313 -12.5220 -12.5220 -12.3265 -12.3265 -12.1150 -12.1150 -11.8446 -11.8446 7.7245 7.7245 11.9658 11.9658 12.7134 12.7134 13.7897 13.7897 14.9537 14.9537 16.1493 16.1493 16.5864 16.5864 17.1330 17.1330 18.7037 18.7037 18.9542 18.9542 20.1780 20.1780 21.3239 21.3239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4725 0.3681 ( 1720 PWs) bands (ev): -36.7285 -36.7285 -36.6378 -36.6378 -14.4566 -14.4566 -14.2791 -14.2791 -12.5385 -12.5385 -12.2980 -12.2980 -12.2170 -12.2170 -11.9343 -11.9343 8.0368 8.0368 11.5354 11.5354 12.8019 12.8019 13.8658 13.8658 15.1879 15.1879 15.2641 15.2641 16.0143 16.0143 16.5471 16.5471 19.8763 19.8763 19.9569 19.9569 20.7719 20.7719 21.6234 21.6234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4725 0.5522 ( 1726 PWs) bands (ev): -36.6960 -36.6960 -36.6468 -36.6468 -14.4417 -14.4417 -14.3459 -14.3459 -12.5270 -12.5270 -12.3488 -12.3488 -12.2325 -12.2325 -12.0416 -12.0416 8.5611 8.5611 10.3274 10.3274 13.5814 13.5814 13.9492 13.9492 14.6619 14.6619 14.9437 14.9437 16.1808 16.1808 16.2864 16.2864 20.9256 20.9256 21.0500 21.0500 21.3581 21.3581 21.5690 21.5690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4725-0.7362 ( 1728 PWs) bands (ev): -36.6665 -36.6665 -36.6665 -36.6665 -14.4114 -14.4114 -14.4011 -14.4011 -12.4851 -12.4851 -12.4329 -12.4329 -12.1671 -12.1671 -12.1267 -12.1267 9.3183 9.3183 9.3188 9.3188 13.8864 13.8864 13.8917 13.8917 14.6558 14.6558 14.6687 14.6687 16.2937 16.2937 16.2991 16.2991 21.3644 21.3644 21.3793 21.3793 21.7867 21.7867 21.8182 21.8182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6615-0.0000 ( 1723 PWs) bands (ev): -36.7295 -36.7295 -36.6644 -36.6644 -14.4222 -14.4222 -14.2947 -14.2947 -12.4674 -12.4674 -12.3700 -12.3700 -12.0696 -12.0696 -11.8591 -11.8591 7.8194 7.8194 11.8787 11.8787 13.8078 13.8078 13.8945 13.8945 13.9538 13.9538 16.3461 16.3461 17.2489 17.2489 17.4958 17.4958 17.7533 17.7533 18.2816 18.2816 20.5040 20.5040 21.3335 21.3335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6615 0.1841 ( 1723 PWs) bands (ev): -36.7222 -36.7222 -36.6618 -36.6618 -14.4231 -14.4231 -14.3074 -14.3074 -12.5046 -12.5046 -12.3434 -12.3434 -12.1082 -12.1082 -11.8872 -11.8872 7.9206 7.9206 12.1233 12.1233 12.8172 12.8172 14.0722 14.0722 14.5570 14.5570 15.7987 15.7987 16.7425 16.7425 16.8763 16.8763 18.2961 18.2961 19.4015 19.4015 20.5158 20.5158 21.4361 21.4361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6615 0.3681 ( 1723 PWs) bands (ev): -36.7033 -36.7033 -36.6569 -36.6569 -14.4283 -14.4283 -14.3427 -14.3427 -12.5569 -12.5569 -12.3137 -12.3137 -12.1934 -12.1934 -11.9539 -11.9539 8.2215 8.2215 11.5411 11.5411 12.6751 12.6751 14.1531 14.1531 15.0826 15.0826 15.1992 15.1992 15.8946 15.8946 16.5211 16.5211 19.4017 19.4017 20.6586 20.6586 20.7499 20.7499 21.5263 21.5263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6615 0.5522 ( 1732 PWs) bands (ev): -36.6808 -36.6808 -36.6558 -36.6558 -14.4355 -14.4355 -14.3877 -14.3877 -12.5785 -12.5785 -12.3394 -12.3394 -12.2357 -12.2357 -12.0208 -12.0208 8.7217 8.7217 10.3772 10.3772 13.1307 13.1307 13.7997 13.7997 14.7053 14.7053 14.9145 14.9145 16.4892 16.4892 16.5891 16.5891 20.5320 20.5320 21.1545 21.1545 21.4392 21.4392 21.6605 21.6605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6615-0.7362 ( 1728 PWs) bands (ev): -36.6633 -36.6633 -36.6633 -36.6633 -14.4344 -14.4344 -14.4139 -14.4139 -12.5764 -12.5764 -12.3749 -12.3749 -12.2331 -12.2331 -12.0496 -12.0496 9.4218 9.4218 9.4459 9.4459 13.4286 13.4286 13.4470 13.4470 14.6225 14.6225 14.6504 14.6504 16.8246 16.8246 16.8639 16.8639 21.1915 21.1915 21.2049 21.2049 21.7879 21.7879 21.7897 21.7897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8505-0.0000 ( 1717 PWs) bands (ev): -36.7127 -36.7127 -36.6875 -36.6875 -14.3779 -14.3779 -14.3054 -14.3054 -12.4367 -12.4367 -12.3424 -12.3424 -12.0488 -12.0488 -11.9109 -11.9109 7.6942 7.6942 12.4497 12.4497 13.0544 13.0544 13.8540 13.8540 14.8873 14.8873 15.4756 15.4756 16.6301 16.6301 17.5169 17.5169 18.3108 18.3108 19.3513 19.3513 20.3744 20.3744 21.0129 21.0129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8505 0.1841 ( 1721 PWs) bands (ev): -36.7070 -36.7070 -36.6835 -36.6835 -14.3815 -14.3815 -14.3202 -14.3202 -12.4853 -12.4853 -12.3170 -12.3170 -12.0835 -12.0835 -11.9245 -11.9245 7.8275 7.8275 12.4375 12.4375 12.9815 12.9815 13.8090 13.8090 14.8766 14.8766 15.2784 15.2784 16.3566 16.3566 17.1713 17.1713 18.2111 18.2111 19.9512 19.9512 20.4600 20.4600 21.1299 21.1300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8505 0.3681 ( 1730 PWs) bands (ev): -36.6924 -36.6924 -36.6744 -36.6744 -14.3958 -14.3958 -14.3580 -14.3580 -12.5575 -12.5575 -12.3055 -12.3055 -12.1548 -12.1548 -11.9532 -11.9532 8.2122 8.2122 11.6658 11.6658 13.0307 13.0307 13.7947 13.7947 14.9800 14.9800 15.1766 15.1766 16.1924 16.1924 16.2849 16.2849 18.7359 18.7359 20.4370 20.4370 20.9895 20.9895 21.4695 21.4695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8505 0.5522 ( 1728 PWs) bands (ev): -36.6762 -36.6762 -36.6665 -36.6665 -14.4209 -14.4209 -14.3966 -14.3966 -12.6013 -12.6013 -12.3336 -12.3336 -12.2042 -12.2042 -11.9744 -11.9744 8.8181 8.8181 10.5940 10.5940 13.0218 13.0218 13.3914 13.3914 14.8191 14.8191 15.1662 15.1662 16.3834 16.3834 16.6600 16.6600 19.4412 19.4412 20.8071 20.8071 21.2307 21.2307 21.8456 21.8456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8505-0.7362 ( 1728 PWs) bands (ev): -36.6663 -36.6663 -36.6663 -36.6663 -14.4360 -14.4360 -14.4115 -14.4115 -12.6124 -12.6124 -12.3552 -12.3552 -12.2192 -12.2192 -11.9807 -11.9807 9.5972 9.5972 9.6429 9.6429 13.0754 13.0754 13.0947 13.0947 14.8211 14.8211 14.8603 14.8603 16.8674 16.8674 16.9002 16.9002 20.2710 20.2710 20.2830 20.2830 21.7335 21.7335 21.7471 21.7471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4725 0.0000 ( 1730 PWs) bands (ev): -36.7513 -36.7513 -36.6648 -36.6648 -14.3912 -14.3912 -14.2124 -14.2124 -12.4283 -12.4283 -12.2750 -12.2750 -12.0472 -12.0472 -11.9076 -11.9076 7.4144 7.4144 11.7092 11.7092 13.5822 13.5822 14.1720 14.1720 14.8711 14.8711 15.3876 15.3876 16.3189 16.3189 18.0083 18.0083 18.9588 18.9588 19.5594 19.5594 20.0924 20.0924 20.6135 20.6135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5116 0.5116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4725 0.1841 ( 1733 PWs) bands (ev): -36.7432 -36.7432 -36.6631 -36.6631 -14.3964 -14.3964 -14.2329 -14.2329 -12.4620 -12.4620 -12.2724 -12.2724 -12.0759 -12.0759 -11.9126 -11.9126 7.5668 7.5668 11.9092 11.9092 13.4661 13.4661 13.8127 13.8127 14.9177 14.9177 15.3430 15.3430 16.2188 16.2188 17.5857 17.5857 18.8253 18.8253 19.1437 19.1437 20.5186 20.5186 20.9338 20.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4725 0.3681 ( 1723 PWs) bands (ev): -36.7215 -36.7215 -36.6603 -36.6603 -14.4108 -14.4108 -14.2884 -14.2884 -12.5268 -12.5268 -12.2918 -12.2918 -12.1243 -12.1243 -11.9239 -11.9239 8.0054 8.0054 11.8867 11.8867 12.7544 12.7544 13.8593 13.8593 14.9605 14.9605 15.5264 15.5264 15.9757 15.9757 16.8366 16.8366 18.3809 18.3809 19.7225 19.7225 20.7142 20.7142 21.2557 21.2557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4725 0.5522 ( 1720 PWs) bands (ev): -36.6955 -36.6955 -36.6621 -36.6621 -14.4236 -14.4236 -14.3568 -14.3568 -12.5727 -12.5727 -12.3456 -12.3456 -12.1391 -12.1391 -11.9360 -11.9360 8.6954 8.6954 10.7308 10.7308 13.0482 13.0482 13.5503 13.5503 15.0820 15.0820 15.4317 15.4317 16.2379 16.2379 16.5376 16.5376 18.5498 18.5498 20.0914 20.0914 20.8972 20.8972 21.5658 21.5658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4725-0.7362 ( 1720 PWs) bands (ev): -36.6738 -36.6738 -36.6738 -36.6738 -14.4188 -14.4188 -14.3986 -14.3986 -12.5857 -12.5857 -12.3751 -12.3751 -12.1384 -12.1384 -11.9415 -11.9415 9.5880 9.5880 9.6367 9.6367 13.2684 13.2684 13.2848 13.2848 15.1692 15.1692 15.2188 15.2188 16.5173 16.5173 16.5238 16.5238 19.2537 19.2537 19.2546 19.2546 21.6948 21.6949 21.7042 21.7042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -36.7876 -36.7876 -36.6432 -36.6432 -14.4143 -14.4143 -14.1136 -14.1136 -12.4364 -12.4364 -12.2528 -12.2528 -11.9977 -11.9977 -11.8765 -11.8765 7.0317 7.0317 11.1326 11.1326 13.9788 13.9788 14.6183 14.6183 14.8233 14.8233 15.0690 15.0690 16.5886 16.5886 18.4081 18.4081 19.0602 19.0602 19.3354 19.3354 19.9338 19.9338 20.9307 20.9307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -36.7773 -36.7773 -36.6439 -36.6439 -14.4181 -14.4181 -14.1413 -14.1413 -12.4509 -12.4509 -12.2615 -12.2615 -12.0352 -12.0352 -11.8770 -11.8770 7.2031 7.2031 11.3999 11.3999 13.4807 13.4807 14.3409 14.3409 15.0606 15.0606 15.0997 15.0997 17.0791 17.0791 17.7109 17.7109 18.2251 18.2251 19.6705 19.6705 19.9833 19.9833 21.1013 21.1013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3681 ( 1726 PWs) bands (ev): -36.7498 -36.7498 -36.6473 -36.6473 -14.4262 -14.4262 -14.2165 -14.2165 -12.4882 -12.4882 -12.2902 -12.2902 -12.0912 -12.0912 -11.8906 -11.8906 7.6913 7.6913 12.0096 12.0096 12.1685 12.1685 14.4924 14.4924 15.1733 15.1733 15.5342 15.5342 16.3165 16.3165 17.2161 17.2161 18.1818 18.1818 19.6229 19.6229 20.1443 20.1443 20.7975 20.7975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5522 ( 1715 PWs) bands (ev): -36.7142 -36.7142 -36.6585 -36.6585 -14.4244 -14.4244 -14.3119 -14.3119 -12.5144 -12.5144 -12.3587 -12.3587 -12.0829 -12.0829 -11.9232 -11.9232 8.4473 8.4473 10.6551 10.6551 13.0641 13.0641 14.3227 14.3227 15.3354 15.3354 15.4973 15.4973 15.9263 15.9263 16.6113 16.6113 18.4876 18.4876 19.7523 19.7523 20.3217 20.3217 20.9688 20.9689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2835-0.7362 ( 1710 PWs) bands (ev): -36.6812 -36.6812 -36.6812 -36.6812 -14.3942 -14.3942 -14.3840 -14.3840 -12.5159 -12.5159 -12.4013 -12.4013 -12.0575 -12.0575 -11.9490 -11.9490 9.4259 9.4259 9.4548 9.4548 13.8922 13.8922 13.9074 13.9074 15.1719 15.1719 15.2043 15.2043 16.2777 16.2777 16.2845 16.2845 18.9596 18.9596 18.9779 18.9779 21.0243 21.0243 21.0550 21.0550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -36.8089 -36.8089 -36.6277 -36.6277 -14.4434 -14.4434 -14.0543 -14.0543 -12.4768 -12.4768 -12.2483 -12.2483 -11.9424 -11.9424 -11.8475 -11.8475 6.7354 6.7354 11.0059 11.0059 14.2169 14.2169 14.6998 14.6998 14.8208 14.8208 15.1954 15.1954 16.5588 16.5588 18.8061 18.8061 18.9224 18.9224 19.0418 19.0418 19.9665 19.9665 20.9266 20.9266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -36.7972 -36.7972 -36.6296 -36.6296 -14.4436 -14.4436 -14.0856 -14.0856 -12.4764 -12.4764 -12.2600 -12.2600 -11.9904 -11.9904 -11.8519 -11.8519 6.9271 6.9271 11.2693 11.2693 13.4692 13.4692 14.6975 14.6975 14.9687 14.9687 15.3367 15.3367 16.9677 16.9677 18.0650 18.0650 18.6421 18.6421 18.7247 18.7247 20.2514 20.2514 21.1468 21.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0159 0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0945 0.3681 ( 1728 PWs) bands (ev): -36.7661 -36.7661 -36.6372 -36.6372 -14.4417 -14.4417 -14.1705 -14.1705 -12.4834 -12.4834 -12.2814 -12.2814 -12.0776 -12.0776 -11.8789 -11.8789 7.4691 7.4691 11.9362 11.9362 12.1088 12.1088 14.6772 14.6772 15.3361 15.3361 15.6232 15.6232 16.7193 16.7193 16.9327 16.9327 18.4392 18.4392 19.1400 19.1400 20.4700 20.4700 20.5134 20.5134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5522 ( 1711 PWs) bands (ev): -36.7244 -36.7244 -36.6545 -36.6545 -14.4249 -14.4249 -14.2798 -14.2798 -12.4810 -12.4810 -12.3493 -12.3493 -12.0819 -12.0819 -11.9352 -11.9352 8.2954 8.2954 10.6207 10.6207 13.0291 13.0291 14.7060 14.7060 15.1179 15.1179 15.6350 15.6350 15.8847 15.8847 16.4859 16.4859 18.7940 18.7940 19.9154 19.9154 20.5971 20.5971 20.7489 20.7489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0945-0.7362 ( 1716 PWs) bands (ev): -36.6846 -36.6846 -36.6846 -36.6846 -14.3730 -14.3730 -14.3730 -14.3730 -12.4353 -12.4353 -12.4353 -12.4353 -12.0121 -12.0121 -12.0121 -12.0121 9.3558 9.3558 9.3558 9.3558 14.1690 14.1690 14.1690 14.1690 14.9753 14.9753 14.9753 14.9753 16.1365 16.1365 16.1365 16.1365 19.6015 19.6015 19.6015 19.6015 20.6312 20.6312 20.6312 20.6312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1724 PWs) bands (ev): -36.8107 -36.8107 -36.6195 -36.6195 -14.4694 -14.4694 -14.0577 -14.0577 -12.5133 -12.5133 -12.2672 -12.2672 -11.9554 -11.9554 -11.8130 -11.8130 6.7603 6.7603 11.2671 11.2671 13.6737 13.6737 14.6579 14.6579 14.7830 14.7830 15.8005 15.8005 16.9435 16.9435 18.0417 18.0417 18.4731 18.4731 19.0626 19.0626 19.8690 19.8690 21.1626 21.1626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0825 0.0825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0945 0.1841 ( 1721 PWs) bands (ev): -36.7987 -36.7987 -36.6217 -36.6217 -14.4660 -14.4660 -14.0869 -14.0869 -12.5079 -12.5079 -12.2777 -12.2777 -11.9967 -11.9967 -11.8374 -11.8374 6.9520 6.9520 11.4961 11.4961 13.4668 13.4668 14.1097 14.1097 15.0997 15.0997 15.7406 15.7406 17.2286 17.2286 17.3281 17.3281 18.0104 18.0104 19.4973 19.4973 20.2580 20.2580 21.0349 21.0349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4735 0.4735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0945 0.3681 ( 1721 PWs) bands (ev): -36.7663 -36.7663 -36.6304 -36.6304 -14.4548 -14.4548 -14.1673 -14.1673 -12.5019 -12.5019 -12.2825 -12.2825 -12.1017 -12.1017 -11.8931 -11.8931 7.4933 7.4933 11.8046 11.8046 12.5110 12.5110 14.2319 14.2319 15.3532 15.3532 15.7571 15.7571 16.1648 16.1648 16.6583 16.6583 18.6626 18.6626 19.8896 19.8896 20.4237 20.4237 21.2563 21.2564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5522 ( 1715 PWs) bands (ev): -36.7233 -36.7233 -36.6495 -36.6495 -14.4276 -14.4276 -14.2736 -14.2736 -12.4900 -12.4900 -12.3119 -12.3119 -12.1532 -12.1532 -11.9667 -11.9667 8.3174 8.3174 10.6225 10.6225 13.1623 13.1623 14.3315 14.3315 15.1208 15.1208 15.2465 15.2465 15.8682 15.8682 16.2319 16.2319 19.5353 19.5353 20.4143 20.4143 20.9499 20.9499 21.1310 21.1310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0945-0.7362 ( 1716 PWs) bands (ev): -36.6815 -36.6815 -36.6815 -36.6815 -14.3708 -14.3708 -14.3662 -14.3662 -12.4652 -12.4652 -12.3716 -12.3716 -12.1158 -12.1158 -12.0234 -12.0234 9.3629 9.3629 9.3844 9.3844 14.0310 14.0310 14.0483 14.0483 14.7725 14.7725 14.7937 14.7937 16.0470 16.0470 16.0542 16.0542 20.1799 20.1799 20.2000 20.2000 21.6581 21.6581 21.6616 21.6616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4252-0.0000 ( 1735 PWs) bands (ev): -36.7544 -36.7544 -36.6461 -36.6461 -14.4476 -14.4476 -14.2347 -14.2347 -12.5001 -12.5001 -12.3242 -12.3242 -12.0711 -12.0711 -11.8360 -11.8360 7.6429 7.6429 11.7577 11.7577 13.1951 13.1951 14.1394 14.1394 14.6733 14.6733 16.1389 16.1389 16.9408 16.9408 17.2510 17.2510 18.6298 18.6298 18.6663 18.6663 20.0270 20.0270 21.1442 21.1442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4252 0.1841 ( 1723 PWs) bands (ev): -36.7452 -36.7452 -36.6451 -36.6451 -14.4470 -14.4470 -14.2502 -14.2502 -12.5175 -12.5175 -12.3110 -12.3110 -12.1161 -12.1161 -11.8640 -11.8640 7.7558 7.7558 11.9151 11.9151 13.0660 13.0660 13.8627 13.8627 14.8814 14.8814 15.6549 15.6549 16.5027 16.5027 17.0239 17.0239 19.0298 19.0298 19.0967 19.0967 20.3995 20.3995 21.2377 21.2377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4252 0.3681 ( 1726 PWs) bands (ev): -36.7217 -36.7217 -36.6449 -36.6449 -14.4459 -14.4459 -14.2951 -14.2951 -12.5457 -12.5457 -12.2828 -12.2828 -12.2196 -12.2196 -11.9347 -11.9347 8.0882 8.0882 11.4829 11.4829 13.0241 13.0241 14.0939 14.0939 14.7936 14.7936 15.1439 15.1439 16.0465 16.0465 16.4714 16.4714 19.7878 19.7878 19.9430 19.9430 21.0845 21.0845 21.3729 21.3729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4252 0.5522 ( 1729 PWs) bands (ev): -36.6922 -36.6922 -36.6506 -36.6506 -14.4390 -14.4390 -14.3575 -14.3575 -12.5421 -12.5421 -12.3689 -12.3689 -12.2040 -12.2040 -12.0241 -12.0241 8.6335 8.6335 10.3811 10.3811 13.4716 13.4716 14.0668 14.0668 14.3707 14.3707 14.9487 14.9487 16.2506 16.2506 16.3791 16.3791 20.4624 20.4624 21.0506 21.0506 21.3021 21.3021 21.7426 21.7426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4252-0.7362 ( 1716 PWs) bands (ev): -36.6662 -36.6662 -36.6662 -36.6662 -14.4115 -14.4115 -14.4114 -14.4114 -12.5029 -12.5029 -12.4546 -12.4546 -12.1460 -12.1460 -12.0950 -12.0950 9.3918 9.3918 9.4037 9.4037 13.6990 13.6990 13.7236 13.7236 14.6056 14.6056 14.6203 14.6203 16.4768 16.4768 16.4839 16.4839 21.0117 21.0117 21.0137 21.0137 21.9026 21.9026 21.9126 21.9126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6142-0.0000 ( 1725 PWs) bands (ev): -36.7296 -36.7296 -36.6643 -36.6643 -14.4205 -14.4205 -14.2965 -14.2965 -12.4773 -12.4773 -12.3578 -12.3578 -12.0694 -12.0694 -11.8616 -11.8616 7.8187 7.8187 11.8543 11.8543 13.8339 13.8339 13.9096 13.9096 14.0895 14.0895 16.0065 16.0065 16.9680 16.9680 17.2322 17.2322 18.3326 18.3326 18.8290 18.8290 20.4934 20.4934 21.1779 21.1781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6142 0.1841 ( 1726 PWs) bands (ev): -36.7223 -36.7223 -36.6619 -36.6619 -14.4221 -14.4221 -14.3084 -14.3084 -12.5101 -12.5101 -12.3340 -12.3340 -12.1118 -12.1118 -11.8875 -11.8875 7.9205 7.9205 11.9987 11.9987 13.0400 13.0400 14.1429 14.1429 14.5390 14.5390 15.5262 15.5262 16.6072 16.6072 16.8527 16.8527 18.6400 18.6400 19.6423 19.6423 20.5253 20.5253 21.4222 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 = 0.3750 0.6142 0.3681 ( 1734 PWs) bands (ev): -36.7035 -36.7035 -36.6571 -36.6571 -14.4284 -14.4284 -14.3426 -14.3426 -12.5570 -12.5570 -12.3106 -12.3106 -12.1980 -12.1980 -11.9523 -11.9523 8.2233 8.2233 11.4355 11.4355 12.9222 12.9222 14.2355 14.2355 14.8173 14.8173 15.0792 15.0792 15.9903 15.9903 16.4779 16.4779 19.5744 19.5744 20.6920 20.6920 20.8573 20.8573 21.4687 21.4687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6142 0.5522 ( 1726 PWs) bands (ev): -36.6807 -36.6807 -36.6557 -36.6557 -14.4353 -14.4353 -14.3879 -14.3879 -12.5692 -12.5692 -12.3711 -12.3711 -12.2074 -12.2074 -12.0266 -12.0266 8.7254 8.7254 10.3560 10.3560 13.2540 13.2540 13.7912 13.7912 14.5945 14.5945 14.9062 14.9062 16.4750 16.4750 16.5579 16.5579 20.6476 20.6476 21.1494 21.1494 21.4134 21.4134 21.7329 21.7329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6142-0.7362 ( 1730 PWs) bands (ev): -36.6633 -36.6633 -36.6633 -36.6633 -14.4315 -14.4315 -14.4170 -14.4170 -12.5562 -12.5562 -12.4248 -12.4248 -12.1857 -12.1857 -12.0671 -12.0671 9.4253 9.4253 9.4424 9.4424 13.4427 13.4427 13.4561 13.4561 14.6226 14.6226 14.6429 14.6429 16.7919 16.7919 16.8193 16.8193 21.2139 21.2139 21.2216 21.2216 21.8413 21.8413 21.8429 21.8429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8032-0.0000 ( 1717 PWs) bands (ev): -36.7127 -36.7127 -36.6875 -36.6875 -14.3779 -14.3779 -14.3054 -14.3054 -12.4367 -12.4367 -12.3424 -12.3424 -12.0488 -12.0488 -11.9109 -11.9109 7.6942 7.6942 12.4497 12.4497 13.0544 13.0544 13.8540 13.8540 14.8873 14.8873 15.4756 15.4756 16.6301 16.6301 17.5169 17.5169 18.3108 18.3108 19.3513 19.3513 20.3744 20.3744 21.0128 21.0129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8032 0.1841 ( 1721 PWs) bands (ev): -36.7070 -36.7070 -36.6835 -36.6835 -14.3815 -14.3815 -14.3202 -14.3202 -12.4853 -12.4853 -12.3170 -12.3170 -12.0835 -12.0835 -11.9245 -11.9245 7.8275 7.8275 12.4375 12.4375 12.9815 12.9815 13.8090 13.8090 14.8766 14.8766 15.2784 15.2784 16.3566 16.3566 17.1713 17.1713 18.2111 18.2111 19.9512 19.9512 20.4600 20.4600 21.1299 21.1300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8032 0.3681 ( 1730 PWs) bands (ev): -36.6924 -36.6924 -36.6744 -36.6744 -14.3958 -14.3958 -14.3580 -14.3580 -12.5575 -12.5575 -12.3055 -12.3055 -12.1548 -12.1548 -11.9532 -11.9532 8.2122 8.2122 11.6658 11.6658 13.0307 13.0307 13.7947 13.7947 14.9800 14.9800 15.1766 15.1766 16.1924 16.1924 16.2849 16.2849 18.7359 18.7359 20.4370 20.4370 20.9895 20.9895 21.4695 21.4696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8032 0.5522 ( 1728 PWs) bands (ev): -36.6762 -36.6762 -36.6665 -36.6665 -14.4209 -14.4209 -14.3966 -14.3966 -12.6013 -12.6013 -12.3336 -12.3336 -12.2042 -12.2042 -11.9744 -11.9744 8.8181 8.8181 10.5940 10.5940 13.0218 13.0218 13.3914 13.3914 14.8191 14.8191 15.1662 15.1662 16.3834 16.3834 16.6600 16.6600 19.4412 19.4412 20.8071 20.8071 21.2307 21.2307 21.8456 21.8456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8032-0.7362 ( 1728 PWs) bands (ev): -36.6663 -36.6663 -36.6663 -36.6663 -14.4360 -14.4360 -14.4115 -14.4115 -12.6124 -12.6124 -12.3552 -12.3552 -12.2192 -12.2192 -11.9807 -11.9807 9.5972 9.5972 9.6429 9.6429 13.0754 13.0754 13.0947 13.0947 14.8211 14.8211 14.8603 14.8603 16.8674 16.8674 16.9002 16.9002 20.2710 20.2710 20.2830 20.2830 21.7335 21.7335 21.7471 21.7471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9922-0.0000 ( 1735 PWs) bands (ev): -36.7350 -36.7350 -36.6814 -36.6814 -14.3579 -14.3579 -14.2459 -14.2459 -12.3985 -12.3985 -12.2731 -12.2731 -12.0572 -12.0572 -11.9330 -11.9330 7.4729 7.4729 11.8076 11.8076 13.5376 13.5376 14.0943 14.0943 14.8564 14.8564 15.7226 15.7226 15.7408 15.7408 18.3138 18.3138 19.0571 19.0571 19.6674 19.6674 20.1326 20.1326 20.4879 20.4880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9922 0.1841 ( 1726 PWs) bands (ev): -36.7279 -36.7279 -36.6783 -36.6783 -14.3653 -14.3653 -14.2659 -14.2659 -12.4444 -12.4444 -12.2736 -12.2736 -12.0676 -12.0676 -11.9383 -11.9383 7.6254 7.6254 12.0103 12.0103 13.4803 13.4803 13.6490 13.6490 14.9089 14.9089 15.6909 15.6909 15.7212 15.7212 18.0697 18.0697 18.2677 18.2677 19.7429 19.7429 19.9563 19.9563 21.0051 21.0051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0113 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.9922 0.3681 ( 1725 PWs) bands (ev): -36.7100 -36.7100 -36.6719 -36.6719 -14.3873 -14.3873 -14.3176 -14.3176 -12.5265 -12.5265 -12.3036 -12.3036 -12.0952 -12.0952 -11.9364 -11.9364 8.0654 8.0654 11.9766 11.9766 12.7387 12.7387 13.6145 13.6145 15.1114 15.1114 15.6330 15.6330 15.9204 15.9204 17.0423 17.0423 17.9329 17.9329 20.1207 20.1207 20.1973 20.1973 21.1058 21.1058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.9922 0.5522 ( 1720 PWs) bands (ev): -36.6891 -36.6891 -36.6684 -36.6684 -14.4145 -14.4145 -14.3753 -14.3753 -12.5853 -12.5853 -12.3516 -12.3516 -12.1208 -12.1208 -11.9243 -11.9243 8.7586 8.7586 10.7993 10.7993 12.9578 12.9578 13.3166 13.3166 15.2973 15.2973 15.5810 15.5810 16.4091 16.4091 16.5512 16.5512 18.1357 18.1357 19.8348 19.8348 20.9478 20.9478 21.2677 21.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9922-0.7362 ( 1730 PWs) bands (ev): -36.6739 -36.6739 -36.6739 -36.6739 -14.4262 -14.4262 -14.4021 -14.4021 -12.6039 -12.6039 -12.3742 -12.3742 -12.1306 -12.1306 -11.9181 -11.9181 9.6508 9.6508 9.7072 9.7072 13.0901 13.0901 13.0987 13.0987 15.3787 15.3787 15.4355 15.4355 16.6171 16.6171 16.6174 16.6174 18.8950 18.8950 18.8991 18.8991 21.5636 21.5636 21.5717 21.5717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -36.7648 -36.7648 -36.6665 -36.6665 -14.3581 -14.3581 -14.1700 -14.1700 -12.3647 -12.3647 -12.2243 -12.2243 -12.0794 -12.0794 -11.9055 -11.9055 7.2439 7.2439 11.0513 11.0513 14.2035 14.2035 14.5043 14.5043 14.5575 14.5575 15.0410 15.0410 16.1859 16.1859 18.8652 18.8652 19.2612 19.2612 19.7252 19.7252 20.2567 20.2567 20.7961 20.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -36.7561 -36.7561 -36.6653 -36.6653 -14.3679 -14.3679 -14.1959 -14.1959 -12.4002 -12.4002 -12.2526 -12.2526 -12.0666 -12.0666 -11.9086 -11.9086 7.3994 7.3994 11.3281 11.3281 13.5396 13.5396 14.3972 14.3972 14.6726 14.6726 15.1599 15.1599 16.6592 16.6592 18.3390 18.3390 18.7021 18.7021 19.3955 19.3955 19.5761 19.5761 21.0195 21.0196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3681 ( 1730 PWs) bands (ev): -36.7336 -36.7336 -36.6637 -36.6637 -14.3928 -14.3928 -14.2644 -14.2644 -12.4736 -12.4736 -12.3169 -12.3169 -12.0485 -12.0485 -11.9081 -11.9081 7.8466 7.8466 11.9186 11.9186 12.2167 12.2167 14.4297 14.4297 15.1517 15.1517 15.5658 15.5658 16.3544 16.3544 17.6033 17.6033 18.1436 18.1436 19.1981 19.1981 19.6694 19.6694 20.3804 20.3804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5522 ( 1716 PWs) bands (ev): -36.7052 -36.7052 -36.6673 -36.6673 -14.4149 -14.4149 -14.3460 -14.3460 -12.5281 -12.5281 -12.3860 -12.3860 -12.0306 -12.0306 -11.9047 -11.9047 8.5508 8.5508 10.6655 10.6655 13.0048 13.0048 14.1738 14.1738 15.5884 15.5884 15.7773 15.7773 16.2222 16.2222 17.0442 17.0442 17.5831 17.5831 19.0384 19.0384 19.7456 19.7456 20.8031 20.8032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3307-0.7362 ( 1706 PWs) bands (ev): -36.6811 -36.6811 -36.6811 -36.6811 -14.4104 -14.4104 -14.3964 -14.3964 -12.5444 -12.5444 -12.4169 -12.4169 -12.0219 -12.0219 -11.9038 -11.9038 9.4758 9.4758 9.5103 9.5103 13.7369 13.7369 13.7476 13.7476 15.5779 15.5779 15.6181 15.6181 16.7659 16.7659 16.7856 16.7856 17.8463 17.8463 17.8812 17.8812 20.4443 20.4443 20.4737 20.4737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1417 0.0000 ( 1730 PWs) bands (ev): -36.7842 -36.7842 -36.6534 -36.6534 -14.3800 -14.3800 -14.1180 -14.1180 -12.3820 -12.3820 -12.2284 -12.2284 -12.0367 -12.0367 -11.8834 -11.8834 7.0492 7.0492 10.8410 10.8410 14.3877 14.3877 14.6927 14.6927 14.6985 14.6985 14.7578 14.7578 16.3487 16.3487 18.8607 18.8607 19.1619 19.1619 19.5819 19.5819 20.2069 20.2069 21.1774 21.1774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1417 0.1841 ( 1726 PWs) bands (ev): -36.7743 -36.7743 -36.6532 -36.6532 -14.3881 -14.3881 -14.1474 -14.1474 -12.4041 -12.4041 -12.2505 -12.2505 -12.0472 -12.0472 -11.8824 -11.8824 7.2135 7.2135 11.1237 11.1237 13.5252 13.5252 14.7577 14.7577 14.7911 14.7911 14.9233 14.9233 17.2596 17.2596 18.1571 18.1571 18.6620 18.6620 18.7720 18.7720 20.0940 20.0940 21.3253 21.3253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1417 0.3681 ( 1726 PWs) bands (ev): -36.7482 -36.7482 -36.6552 -36.6552 -14.4074 -14.4074 -14.2257 -14.2257 -12.4548 -12.4548 -12.3144 -12.3144 -12.0467 -12.0467 -11.8863 -11.8863 7.6825 7.6825 11.7338 11.7338 12.2069 12.2069 14.9992 14.9992 15.0616 15.0616 15.4078 15.4078 16.9604 16.9604 17.6636 17.6636 17.8758 17.8758 19.0270 19.0270 19.6095 19.6095 20.8055 20.8055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1417 0.5522 ( 1711 PWs) bands (ev): -36.7146 -36.7146 -36.6641 -36.6641 -14.4188 -14.4188 -14.3218 -14.3218 -12.4863 -12.4863 -12.4013 -12.4013 -12.0074 -12.0074 -11.9089 -11.9089 8.4125 8.4125 10.5674 10.5674 13.0767 13.0767 15.0361 15.0361 15.1815 15.1815 15.8481 15.8481 15.9886 15.9886 17.0011 17.0011 17.8743 17.8743 19.1915 19.1915 19.7071 19.7071 20.2446 20.2446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1417-0.7362 ( 1712 PWs) bands (ev): -36.6844 -36.6844 -36.6844 -36.6844 -14.3940 -14.3940 -14.3940 -14.3940 -12.4675 -12.4675 -12.4675 -12.4675 -11.9531 -11.9531 -11.9531 -11.9531 9.3780 9.3780 9.3780 9.3780 14.2337 14.2337 14.2337 14.2337 15.4228 15.4228 15.4228 15.4228 16.3582 16.3582 16.3582 16.3582 18.6051 18.6051 18.6051 18.6051 19.5652 19.5652 19.5652 19.5652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0473-0.0000 ( 1724 PWs) bands (ev): -36.7876 -36.7876 -36.6432 -36.6432 -14.4143 -14.4143 -14.1136 -14.1136 -12.4364 -12.4364 -12.2528 -12.2528 -11.9977 -11.9977 -11.8765 -11.8765 7.0317 7.0317 11.1326 11.1326 13.9788 13.9788 14.6183 14.6183 14.8233 14.8233 15.0690 15.0690 16.5886 16.5886 18.4081 18.4081 19.0602 19.0602 19.3354 19.3354 19.9338 19.9338 20.9307 20.9307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0473 0.1841 ( 1730 PWs) bands (ev): -36.7773 -36.7773 -36.6439 -36.6439 -14.4181 -14.4181 -14.1413 -14.1413 -12.4509 -12.4509 -12.2615 -12.2615 -12.0352 -12.0352 -11.8770 -11.8770 7.2031 7.2031 11.3999 11.3999 13.4807 13.4807 14.3409 14.3409 15.0606 15.0606 15.0997 15.0997 17.0791 17.0791 17.7109 17.7109 18.2251 18.2251 19.6705 19.6705 19.9833 19.9833 21.1013 21.1013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0473 0.3681 ( 1726 PWs) bands (ev): -36.7498 -36.7498 -36.6473 -36.6473 -14.4262 -14.4262 -14.2165 -14.2165 -12.4882 -12.4882 -12.2902 -12.2902 -12.0912 -12.0912 -11.8906 -11.8906 7.6913 7.6913 12.0096 12.0096 12.1685 12.1685 14.4924 14.4924 15.1733 15.1733 15.5342 15.5342 16.3165 16.3165 17.2161 17.2161 18.1818 18.1818 19.6229 19.6229 20.1443 20.1443 20.7974 20.7974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0473 0.5522 ( 1715 PWs) bands (ev): -36.7142 -36.7142 -36.6585 -36.6585 -14.4244 -14.4244 -14.3119 -14.3119 -12.5144 -12.5144 -12.3587 -12.3587 -12.0829 -12.0829 -11.9232 -11.9232 8.4473 8.4473 10.6551 10.6551 13.0641 13.0641 14.3227 14.3227 15.3354 15.3354 15.4973 15.4973 15.9263 15.9263 16.6113 16.6113 18.4876 18.4876 19.7523 19.7523 20.3217 20.3217 20.9688 20.9689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0473-0.7362 ( 1710 PWs) bands (ev): -36.6812 -36.6812 -36.6812 -36.6812 -14.3942 -14.3942 -14.3840 -14.3840 -12.5159 -12.5159 -12.4013 -12.4013 -12.0575 -12.0575 -11.9490 -11.9490 9.4259 9.4259 9.4548 9.4548 13.8922 13.8922 13.9074 13.9074 15.1719 15.1719 15.2043 15.2043 16.2777 16.2777 16.2845 16.2845 18.9596 18.9596 18.9779 18.9779 21.0243 21.0243 21.0550 21.0550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2363-0.0000 ( 1731 PWs) bands (ev): -36.7761 -36.7761 -36.6396 -36.6396 -14.4427 -14.4427 -14.1601 -14.1601 -12.4837 -12.4837 -12.2853 -12.2853 -12.0329 -12.0329 -11.8473 -11.8473 7.2740 7.2740 11.6310 11.6310 13.2600 13.2600 14.3801 14.3801 14.8999 14.8999 15.7122 15.7122 16.9885 16.9885 17.5466 17.5466 18.7353 18.7353 18.9068 18.9068 19.6802 19.6802 21.1999 21.2000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2363 0.1841 ( 1729 PWs) bands (ev): -36.7660 -36.7660 -36.6398 -36.6398 -14.4427 -14.4427 -14.1821 -14.1821 -12.4965 -12.4965 -12.2831 -12.2831 -12.0753 -12.0753 -11.8654 -11.8654 7.4277 7.4277 11.8231 11.8231 13.2858 13.2858 13.8657 13.8657 15.0542 15.0542 15.4891 15.4891 16.6611 16.6611 17.3395 17.3395 18.3683 18.3683 19.3030 19.3030 20.4438 20.4438 21.0504 21.0504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2363 0.3681 ( 1728 PWs) bands (ev): -36.7393 -36.7393 -36.6426 -36.6426 -14.4421 -14.4421 -14.2436 -14.2436 -12.5255 -12.5255 -12.2733 -12.2733 -12.1696 -12.1696 -11.9110 -11.9110 7.8672 7.8672 11.7419 11.7419 12.8542 12.8542 13.9933 13.9933 14.9653 14.9653 15.4316 15.4316 15.9799 15.9799 16.6444 16.6444 18.8273 18.8273 19.9522 19.9522 20.7715 20.7715 21.3184 21.3184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2363 0.5522 ( 1723 PWs) bands (ev): -36.7052 -36.7052 -36.6526 -36.6526 -14.4322 -14.4322 -14.3253 -14.3253 -12.5400 -12.5400 -12.3276 -12.3276 -12.1841 -12.1841 -11.9694 -11.9694 8.5548 8.5548 10.5913 10.5913 13.3109 13.3109 14.0157 14.0157 14.6921 14.6921 15.1769 15.1769 16.0401 16.0401 16.3334 16.3334 19.4073 19.4074 20.6853 20.6853 21.0414 21.0414 21.4730 21.4730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2363-0.7362 ( 1720 PWs) bands (ev): -36.6739 -36.6739 -36.6739 -36.6739 -14.4005 -14.4005 -14.3900 -14.3900 -12.5352 -12.5352 -12.3777 -12.3777 -12.1570 -12.1570 -12.0048 -12.0048 9.4532 9.4532 9.4862 9.4862 13.7022 13.7022 13.7365 13.7365 14.7829 14.7829 14.8248 14.8248 16.2614 16.2614 16.2737 16.2737 20.0764 20.0764 20.0814 20.0814 21.8170 21.8171 21.8242 21.8242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5670 0.0000 ( 1724 PWs) bands (ev): -36.7295 -36.7295 -36.6644 -36.6644 -14.4188 -14.4188 -14.2983 -14.2983 -12.4855 -12.4855 -12.3472 -12.3472 -12.0692 -12.0692 -11.8640 -11.8640 7.8181 7.8181 11.8312 11.8312 13.8514 13.8514 13.9251 13.9251 14.2727 14.2727 15.6685 15.6685 16.7815 16.7815 17.1507 17.1507 18.7020 18.7020 19.5415 19.5415 20.3873 20.3873 20.5172 20.5172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5670 0.1841 ( 1734 PWs) bands (ev): -36.7224 -36.7224 -36.6620 -36.6620 -14.4211 -14.4211 -14.3095 -14.3095 -12.5151 -12.5151 -12.3249 -12.3249 -12.1156 -12.1156 -11.8877 -11.8877 7.9204 7.9204 11.9099 11.9099 13.2457 13.2457 14.1900 14.1900 14.5947 14.5947 15.1986 15.1986 16.5101 16.5101 16.8236 16.8236 18.9660 18.9660 19.9869 19.9869 20.5598 20.5599 21.0960 21.0962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5670 0.3681 ( 1730 PWs) bands (ev): -36.7033 -36.7033 -36.6571 -36.6571 -14.4285 -14.4285 -14.3425 -14.3425 -12.5570 -12.5570 -12.3073 -12.3073 -12.2029 -12.2029 -11.9507 -11.9507 8.2250 8.2250 11.3516 11.3516 13.1963 13.1963 14.3659 14.3659 14.5160 14.5160 14.9224 14.9224 16.0771 16.0771 16.4246 16.4246 19.7593 19.7593 20.7601 20.7601 20.9355 20.9355 21.4279 21.4279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5670 0.5522 ( 1736 PWs) bands (ev): -36.6809 -36.6809 -36.6558 -36.6558 -14.4352 -14.4352 -14.3882 -14.3882 -12.5581 -12.5581 -12.3977 -12.3977 -12.1852 -12.1852 -12.0334 -12.0334 8.7291 8.7291 10.3352 10.3352 13.4226 13.4226 13.7449 13.7449 14.4847 14.4847 14.8878 14.8878 16.4683 16.4683 16.5217 16.5217 20.7795 20.7795 21.1444 21.1444 21.3681 21.3681 21.8114 21.8114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5670-0.7362 ( 1736 PWs) bands (ev): -36.6634 -36.6634 -36.6634 -36.6634 -14.4244 -14.4244 -14.4244 -14.4244 -12.5005 -12.5005 -12.5005 -12.5005 -12.1164 -12.1164 -12.1164 -12.1164 9.4338 9.4338 9.4338 9.4338 13.4612 13.4612 13.4612 13.4612 14.6289 14.6289 14.6289 14.6289 16.7676 16.7676 16.7676 16.7676 21.2342 21.2342 21.2342 21.2342 21.8975 21.8975 21.8975 21.8975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3780 0.0000 ( 1732 PWs) bands (ev): -36.7363 -36.7363 -36.6643 -36.6643 -14.4143 -14.4143 -14.2687 -14.2687 -12.4721 -12.4721 -12.3241 -12.3241 -12.0613 -12.0613 -11.8781 -11.8781 7.6737 7.6737 12.0039 12.0039 13.3790 13.3790 13.9716 13.9716 14.7769 14.7769 15.5505 15.5505 16.8692 16.8692 17.1352 17.1352 18.5987 18.5987 19.5439 19.5439 20.3046 20.3046 20.5843 20.5843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3780 0.1841 ( 1733 PWs) bands (ev): -36.7288 -36.7288 -36.6620 -36.6620 -14.4168 -14.4168 -14.2831 -14.2831 -12.5029 -12.5029 -12.3062 -12.3062 -12.1046 -12.1046 -11.8959 -11.8959 7.7985 7.7985 12.0624 12.0624 13.2571 13.2571 13.9111 13.9111 14.8652 14.8652 15.1959 15.1959 16.4612 16.4612 16.9467 16.9467 18.8258 18.8258 19.5400 19.5400 20.7966 20.7966 20.9854 20.9854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3780 0.3681 ( 1731 PWs) bands (ev): -36.7090 -36.7090 -36.6579 -36.6579 -14.4250 -14.4250 -14.3236 -14.3236 -12.5533 -12.5533 -12.2918 -12.2918 -12.1888 -12.1888 -11.9419 -11.9419 8.1610 8.1610 11.5265 11.5265 13.1639 13.1639 14.0871 14.0871 14.6290 14.6290 15.1147 15.1147 16.1226 16.1226 16.3623 16.3623 19.2964 19.2964 20.1009 20.1009 21.1256 21.1257 21.5725 21.5726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3780 0.5522 ( 1731 PWs) bands (ev): -36.6853 -36.6853 -36.6576 -36.6576 -14.4322 -14.4322 -14.3767 -14.3767 -12.5755 -12.5755 -12.3568 -12.3568 -12.1965 -12.1965 -11.9953 -11.9953 8.7400 8.7400 10.4864 10.4864 13.2751 13.2751 13.6592 13.6592 14.5791 14.5791 15.0438 15.0438 16.3344 16.3344 16.5313 16.5313 19.8862 19.8862 20.9900 20.9900 21.1023 21.1023 21.9969 21.9969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3780-0.7362 ( 1730 PWs) bands (ev): -36.6664 -36.6664 -36.6664 -36.6664 -14.4260 -14.4260 -14.4115 -14.4115 -12.5725 -12.5725 -12.4040 -12.4040 -12.1811 -12.1811 -12.0226 -12.0226 9.5064 9.5064 9.5368 9.5368 13.3427 13.3427 13.3697 13.3697 14.6996 14.6996 14.7325 14.7325 16.7047 16.7047 16.7270 16.7270 20.5793 20.5793 20.5851 20.5851 21.8558 21.8558 21.8633 21.8633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1890 0.0000 ( 1730 PWs) bands (ev): -36.7513 -36.7513 -36.6648 -36.6648 -14.3912 -14.3912 -14.2124 -14.2124 -12.4283 -12.4283 -12.2750 -12.2750 -12.0472 -12.0472 -11.9076 -11.9076 7.4144 7.4144 11.7092 11.7092 13.5822 13.5822 14.1720 14.1720 14.8711 14.8711 15.3876 15.3876 16.3189 16.3189 18.0083 18.0083 18.9588 18.9588 19.5594 19.5594 20.0924 20.0924 20.6135 20.6135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5116 0.5116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1890 0.1841 ( 1733 PWs) bands (ev): -36.7432 -36.7432 -36.6631 -36.6631 -14.3964 -14.3964 -14.2329 -14.2329 -12.4620 -12.4620 -12.2724 -12.2724 -12.0759 -12.0759 -11.9126 -11.9126 7.5668 7.5668 11.9092 11.9092 13.4661 13.4661 13.8127 13.8127 14.9177 14.9177 15.3430 15.3430 16.2188 16.2188 17.5857 17.5857 18.8253 18.8253 19.1437 19.1437 20.5186 20.5186 20.9338 20.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1890 0.3681 ( 1723 PWs) bands (ev): -36.7215 -36.7215 -36.6603 -36.6603 -14.4108 -14.4108 -14.2884 -14.2884 -12.5268 -12.5268 -12.2918 -12.2918 -12.1243 -12.1243 -11.9239 -11.9239 8.0054 8.0054 11.8867 11.8867 12.7544 12.7544 13.8593 13.8593 14.9605 14.9605 15.5264 15.5264 15.9757 15.9757 16.8366 16.8366 18.3809 18.3809 19.7225 19.7225 20.7142 20.7142 21.2557 21.2557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1890 0.5522 ( 1720 PWs) bands (ev): -36.6955 -36.6955 -36.6621 -36.6621 -14.4236 -14.4236 -14.3568 -14.3568 -12.5727 -12.5727 -12.3456 -12.3456 -12.1391 -12.1391 -11.9360 -11.9360 8.6954 8.6954 10.7308 10.7308 13.0482 13.0482 13.5503 13.5503 15.0820 15.0820 15.4317 15.4317 16.2379 16.2379 16.5376 16.5376 18.5498 18.5498 20.0914 20.0914 20.8972 20.8972 21.5658 21.5658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1890-0.7362 ( 1720 PWs) bands (ev): -36.6738 -36.6738 -36.6738 -36.6738 -14.4188 -14.4188 -14.3986 -14.3986 -12.5857 -12.5857 -12.3751 -12.3751 -12.1384 -12.1384 -11.9415 -11.9415 9.5880 9.5880 9.6367 9.6367 13.2684 13.2684 13.2848 13.2848 15.1692 15.1692 15.2188 15.2188 16.5173 16.5173 16.5238 16.5238 19.2537 19.2537 19.2546 19.2546 21.6948 21.6949 21.7042 21.7044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0000 0.0000 ( 1726 PWs) bands (ev): -36.7648 -36.7648 -36.6665 -36.6665 -14.3581 -14.3581 -14.1700 -14.1700 -12.3647 -12.3647 -12.2243 -12.2243 -12.0794 -12.0794 -11.9055 -11.9055 7.2439 7.2439 11.0513 11.0513 14.2035 14.2035 14.5043 14.5043 14.5575 14.5575 15.0410 15.0410 16.1859 16.1859 18.8652 18.8652 19.2612 19.2612 19.7252 19.7252 20.2567 20.2567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0000 0.1841 ( 1726 PWs) bands (ev): -36.7561 -36.7561 -36.6653 -36.6653 -14.3679 -14.3679 -14.1959 -14.1959 -12.4002 -12.4002 -12.2526 -12.2526 -12.0666 -12.0666 -11.9086 -11.9086 7.3994 7.3994 11.3281 11.3281 13.5396 13.5396 14.3972 14.3972 14.6726 14.6726 15.1599 15.1599 16.6592 16.6592 18.3390 18.3390 18.7021 18.7021 19.3955 19.3955 19.5761 19.5761 21.0195 21.0196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0000 0.3681 ( 1730 PWs) bands (ev): -36.7336 -36.7336 -36.6637 -36.6637 -14.3928 -14.3928 -14.2644 -14.2644 -12.4736 -12.4736 -12.3169 -12.3169 -12.0485 -12.0485 -11.9081 -11.9081 7.8466 7.8466 11.9186 11.9186 12.2167 12.2167 14.4297 14.4297 15.1517 15.1517 15.5658 15.5658 16.3544 16.3544 17.6033 17.6033 18.1436 18.1436 19.1981 19.1981 19.6694 19.6694 20.3804 20.3804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0000 0.5522 ( 1716 PWs) bands (ev): -36.7052 -36.7052 -36.6673 -36.6673 -14.4149 -14.4149 -14.3460 -14.3460 -12.5281 -12.5281 -12.3860 -12.3860 -12.0306 -12.0306 -11.9047 -11.9047 8.5508 8.5508 10.6655 10.6655 13.0048 13.0048 14.1738 14.1738 15.5884 15.5884 15.7773 15.7773 16.2222 16.2222 17.0442 17.0442 17.5831 17.5831 19.0384 19.0384 19.7456 19.7456 20.8031 20.8031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0000-0.7362 ( 1706 PWs) bands (ev): -36.6811 -36.6811 -36.6811 -36.6811 -14.4104 -14.4104 -14.3964 -14.3964 -12.5444 -12.5444 -12.4169 -12.4169 -12.0219 -12.0219 -11.9038 -11.9038 9.4758 9.4758 9.5103 9.5103 13.7369 13.7369 13.7476 13.7476 15.5779 15.5779 15.6181 15.6181 16.7659 16.7659 16.7856 16.7856 17.8463 17.8463 17.8812 17.8812 20.4443 20.4443 20.4737 20.4737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.3230 0.0000 ( 1736 PWs) bands (ev): -36.7704 -36.7704 -36.6677 -36.6677 -14.3422 -14.3422 -14.1559 -14.1559 -12.3306 -12.3306 -12.1685 -12.1685 -12.1468 -12.1468 -11.8910 -11.8910 7.1947 7.1947 10.7593 10.7593 14.3934 14.3934 14.6164 14.6164 14.6920 14.6920 14.7195 14.7195 16.1665 16.1665 18.8046 18.8046 19.2949 19.2949 20.1617 20.1617 20.5437 20.5437 21.1086 21.1086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.3230 0.1841 ( 1732 PWs) bands (ev): -36.7613 -36.7613 -36.6667 -36.6667 -14.3542 -14.3542 -14.1839 -14.1839 -12.3637 -12.3637 -12.2500 -12.2500 -12.0772 -12.0772 -11.8957 -11.8957 7.3457 7.3457 11.0433 11.0433 13.6072 13.6072 14.5284 14.5284 14.8311 14.8311 14.8574 14.8574 17.2830 17.2830 18.0095 18.0095 18.9603 18.9603 19.0697 19.0697 19.7633 19.7633 21.2252 21.2252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4884 0.4884 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3230 0.3681 ( 1716 PWs) bands (ev): -36.7380 -36.7380 -36.6652 -36.6652 -14.3845 -14.3845 -14.2572 -14.2572 -12.4358 -12.4358 -12.3399 -12.3399 -12.0175 -12.0175 -11.9010 -11.9010 7.7803 7.7803 11.5781 11.5781 12.3451 12.3451 14.8496 14.8496 15.1947 15.1947 15.3804 15.3804 16.8604 16.8604 17.8537 17.8537 18.5129 18.5129 18.6749 18.6749 18.9559 18.9559 20.4650 20.4651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3230 0.5522 ( 1702 PWs) bands (ev): -36.7089 -36.7089 -36.6693 -36.6693 -14.4113 -14.4113 -14.3440 -14.3440 -12.4842 -12.4842 -12.4239 -12.4239 -11.9688 -11.9688 -11.9089 -11.9089 8.4666 8.4666 10.5348 10.5348 13.1152 13.1152 14.9223 14.9223 15.5302 15.5302 15.9125 15.9125 16.0592 16.0592 17.4149 17.4149 17.5444 17.5444 18.6099 18.6099 19.2781 19.2781 19.9999 19.9999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.3230-0.7362 ( 1704 PWs) bands (ev): -36.6841 -36.6841 -36.6841 -36.6841 -14.4026 -14.4026 -14.4026 -14.4026 -12.4787 -12.4787 -12.4787 -12.4787 -11.9309 -11.9309 -11.9309 -11.9309 9.3886 9.3886 9.3886 9.3886 14.2262 14.2262 14.2262 14.2262 15.6845 15.6845 15.6845 15.6845 16.5876 16.5876 16.5876 16.5876 18.1500 18.1500 18.1500 18.1500 19.0491 19.0491 19.0491 19.0491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 18.0089 ev ! total energy = -248.97112043 Ry Harris-Foulkes estimate = -248.97112035 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -23.81058207 Ry hartree contribution = 30.75658085 Ry xc contribution = -43.19910739 Ry ewald contribution = -212.71795712 Ry smearing contrib. (-TS) = -0.00005471 Ry convergence has been achieved in 9 iterations Writing output data file NbB.save init_run : 13.44s CPU 22.35s WALL ( 1 calls) electrons : 172.22s CPU 176.27s WALL ( 1 calls) Called by init_run: wfcinit : 9.37s CPU 9.98s WALL ( 1 calls) potinit : 0.26s CPU 1.45s WALL ( 1 calls) Called by electrons: c_bands : 149.67s CPU 151.29s WALL ( 9 calls) sum_band : 21.27s CPU 21.78s WALL ( 9 calls) v_of_rho : 0.21s CPU 0.87s WALL ( 10 calls) v_h : 0.05s CPU 0.05s WALL ( 10 calls) v_xc : 0.16s CPU 0.44s WALL ( 10 calls) newd : 1.00s CPU 1.29s WALL ( 10 calls) mix_rho : 0.09s CPU 1.13s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.36s WALL ( 3230 calls) cegterg : 144.34s CPU 145.56s WALL ( 1530 calls) Called by sum_band: sum_band:bec : 2.10s CPU 2.81s WALL ( 1530 calls) addusdens : 0.26s CPU 0.26s WALL ( 9 calls) Called by *egterg: h_psi : 86.32s CPU 89.25s WALL ( 5657 calls) s_psi : 8.24s CPU 8.45s WALL ( 5657 calls) g_psi : 0.06s CPU 0.12s WALL ( 3957 calls) cdiaghg : 33.17s CPU 32.80s WALL ( 5487 calls) cegterg:over : 10.36s CPU 9.17s WALL ( 3957 calls) cegterg:upda : 0.38s CPU 1.23s WALL ( 3957 calls) cegterg:last : 0.19s CPU 0.64s WALL ( 1530 calls) Called by h_psi: h_psi:vloc : 70.57s CPU 72.95s WALL ( 5657 calls) h_psi:vnl : 15.72s CPU 16.15s WALL ( 5657 calls) add_vuspsi : 3.99s CPU 5.99s WALL ( 5657 calls) General routines calbec : 15.91s CPU 13.72s WALL ( 7187 calls) fft : 0.38s CPU 1.43s WALL ( 294 calls) ffts : 0.03s CPU 0.03s WALL ( 76 calls) fftw : 79.96s CPU 81.98s WALL ( 760984 calls) interpolate : 0.08s CPU 0.09s WALL ( 76 calls) Parallel routines fft_scatter : 48.32s CPU 52.59s WALL ( 761354 calls) PWSCF : 3m19.46s CPU 4m19.23s WALL This run was terminated on: 6: 4: 7 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=