Program PWSCF v.5.1.1 starts on 21Jul2015 at 6: 1:41 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 25 15 5 569 267 53 Max 26 16 6 574 284 58 Sum 1243 765 259 27427 13275 2629 bravais-lattice index = 14 lattice parameter (alat) = 8.5519 a.u. unit-cell volume = 277.4355 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 50.0000 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)= 8.551922 celldm(2)= 1.000000 celldm(3)= 0.680104 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.758028 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.758028 0.652222 0.000000 ) a(3) = ( 0.000000 0.000000 0.680104 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.162224 -0.000000 ) b(2) = ( 0.000000 1.533221 -0.000000 ) b(3) = ( 0.000000 0.000000 1.470363 ) PseudoPot. # 1 for Mo read from file: /home/autes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Mo 14.00 95.94000 Mo( 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 ) ( -0.3400521 ) 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 ) ( 0.3400521 ) 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 0.1837953), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3675907), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.5513860), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.7351814), wk = 0.0019531 k( 6) = ( 0.0000000 0.1916526 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1916526 0.1837953), wk = 0.0078125 k( 8) = ( 0.0000000 0.1916526 0.3675907), wk = 0.0078125 k( 9) = ( 0.0000000 0.1916526 0.5513860), wk = 0.0078125 k( 10) = ( 0.0000000 0.1916526 -0.7351814), wk = 0.0039062 k( 11) = ( 0.0000000 0.3833052 -0.0000000), wk = 0.0039062 k( 12) = ( 0.0000000 0.3833052 0.1837953), wk = 0.0078125 k( 13) = ( 0.0000000 0.3833052 0.3675907), wk = 0.0078125 k( 14) = ( 0.0000000 0.3833052 0.5513860), wk = 0.0078125 k( 15) = ( 0.0000000 0.3833052 -0.7351814), wk = 0.0039062 k( 16) = ( 0.0000000 0.5749577 -0.0000000), wk = 0.0039062 k( 17) = ( 0.0000000 0.5749577 0.1837953), wk = 0.0078125 k( 18) = ( 0.0000000 0.5749577 0.3675907), wk = 0.0078125 k( 19) = ( 0.0000000 0.5749577 0.5513860), wk = 0.0078125 k( 20) = ( 0.0000000 0.5749577 -0.7351814), wk = 0.0039062 k( 21) = ( 0.0000000 -0.7666103 0.0000000), wk = 0.0019531 k( 22) = ( 0.0000000 -0.7666103 0.1837953), wk = 0.0039062 k( 23) = ( 0.0000000 -0.7666103 0.3675907), wk = 0.0039062 k( 24) = ( 0.0000000 -0.7666103 0.5513860), wk = 0.0039062 k( 25) = ( 0.0000000 -0.7666103 -0.7351814), wk = 0.0019531 k( 26) = ( 0.1250000 0.1452780 -0.0000000), wk = 0.0039062 k( 27) = ( 0.1250000 0.1452780 0.1837953), wk = 0.0078125 k( 28) = ( 0.1250000 0.1452780 0.3675907), wk = 0.0078125 k( 29) = ( 0.1250000 0.1452780 0.5513860), wk = 0.0078125 k( 30) = ( 0.1250000 0.1452780 -0.7351814), wk = 0.0039062 k( 31) = ( 0.1250000 0.3369306 -0.0000000), wk = 0.0039062 k( 32) = ( 0.1250000 0.3369306 0.1837953), wk = 0.0078125 k( 33) = ( 0.1250000 0.3369306 0.3675907), wk = 0.0078125 k( 34) = ( 0.1250000 0.3369306 0.5513860), wk = 0.0078125 k( 35) = ( 0.1250000 0.3369306 -0.7351814), wk = 0.0039062 k( 36) = ( 0.1250000 0.5285832 -0.0000000), wk = 0.0039062 k( 37) = ( 0.1250000 0.5285832 0.1837953), wk = 0.0078125 k( 38) = ( 0.1250000 0.5285832 0.3675907), wk = 0.0078125 k( 39) = ( 0.1250000 0.5285832 0.5513860), wk = 0.0078125 k( 40) = ( 0.1250000 0.5285832 -0.7351814), wk = 0.0039062 k( 41) = ( 0.1250000 0.7202358 -0.0000000), wk = 0.0039062 k( 42) = ( 0.1250000 0.7202358 0.1837953), wk = 0.0078125 k( 43) = ( 0.1250000 0.7202358 0.3675907), wk = 0.0078125 k( 44) = ( 0.1250000 0.7202358 0.5513860), wk = 0.0078125 k( 45) = ( 0.1250000 0.7202358 -0.7351814), wk = 0.0039062 k( 46) = ( 0.1250000 -0.6213323 0.0000000), wk = 0.0039062 k( 47) = ( 0.1250000 -0.6213323 0.1837953), wk = 0.0078125 k( 48) = ( 0.1250000 -0.6213323 0.3675907), wk = 0.0078125 k( 49) = ( 0.1250000 -0.6213323 0.5513860), wk = 0.0078125 k( 50) = ( 0.1250000 -0.6213323 -0.7351814), wk = 0.0039062 k( 51) = ( 0.1250000 -0.4296797 0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 -0.4296797 0.1837953), wk = 0.0078125 k( 53) = ( 0.1250000 -0.4296797 0.3675907), wk = 0.0078125 k( 54) = ( 0.1250000 -0.4296797 0.5513860), wk = 0.0078125 k( 55) = ( 0.1250000 -0.4296797 -0.7351814), wk = 0.0039062 k( 56) = ( 0.1250000 -0.2380271 0.0000000), wk = 0.0039062 k( 57) = ( 0.1250000 -0.2380271 0.1837953), wk = 0.0078125 k( 58) = ( 0.1250000 -0.2380271 0.3675907), wk = 0.0078125 k( 59) = ( 0.1250000 -0.2380271 0.5513860), wk = 0.0078125 k( 60) = ( 0.1250000 -0.2380271 -0.7351814), wk = 0.0039062 k( 61) = ( 0.1250000 -0.0463745 -0.0000000), wk = 0.0039062 k( 62) = ( 0.1250000 -0.0463745 0.1837953), wk = 0.0078125 k( 63) = ( 0.1250000 -0.0463745 0.3675907), wk = 0.0078125 k( 64) = ( 0.1250000 -0.0463745 0.5513860), wk = 0.0078125 k( 65) = ( 0.1250000 -0.0463745 -0.7351814), wk = 0.0039062 k( 66) = ( 0.2500000 0.2905561 -0.0000000), wk = 0.0039062 k( 67) = ( 0.2500000 0.2905561 0.1837953), wk = 0.0078125 k( 68) = ( 0.2500000 0.2905561 0.3675907), wk = 0.0078125 k( 69) = ( 0.2500000 0.2905561 0.5513860), wk = 0.0078125 k( 70) = ( 0.2500000 0.2905561 -0.7351814), wk = 0.0039062 k( 71) = ( 0.2500000 0.4822087 -0.0000000), wk = 0.0039062 k( 72) = ( 0.2500000 0.4822087 0.1837953), wk = 0.0078125 k( 73) = ( 0.2500000 0.4822087 0.3675907), wk = 0.0078125 k( 74) = ( 0.2500000 0.4822087 0.5513860), wk = 0.0078125 k( 75) = ( 0.2500000 0.4822087 -0.7351814), wk = 0.0039062 k( 76) = ( 0.2500000 0.6738613 -0.0000000), wk = 0.0039062 k( 77) = ( 0.2500000 0.6738613 0.1837953), wk = 0.0078125 k( 78) = ( 0.2500000 0.6738613 0.3675907), wk = 0.0078125 k( 79) = ( 0.2500000 0.6738613 0.5513860), wk = 0.0078125 k( 80) = ( 0.2500000 0.6738613 -0.7351814), wk = 0.0039062 k( 81) = ( 0.2500000 0.8655138 -0.0000000), wk = 0.0039062 k( 82) = ( 0.2500000 0.8655138 0.1837953), wk = 0.0078125 k( 83) = ( 0.2500000 0.8655138 0.3675907), wk = 0.0078125 k( 84) = ( 0.2500000 0.8655138 0.5513860), wk = 0.0078125 k( 85) = ( 0.2500000 0.8655138 -0.7351814), wk = 0.0039062 k( 86) = ( 0.2500000 -0.4760542 0.0000000), wk = 0.0039062 k( 87) = ( 0.2500000 -0.4760542 0.1837953), wk = 0.0078125 k( 88) = ( 0.2500000 -0.4760542 0.3675907), wk = 0.0078125 k( 89) = ( 0.2500000 -0.4760542 0.5513860), wk = 0.0078125 k( 90) = ( 0.2500000 -0.4760542 -0.7351814), wk = 0.0039062 k( 91) = ( 0.2500000 -0.2844016 0.0000000), wk = 0.0039062 k( 92) = ( 0.2500000 -0.2844016 0.1837953), wk = 0.0078125 k( 93) = ( 0.2500000 -0.2844016 0.3675907), wk = 0.0078125 k( 94) = ( 0.2500000 -0.2844016 0.5513860), wk = 0.0078125 k( 95) = ( 0.2500000 -0.2844016 -0.7351814), wk = 0.0039062 k( 96) = ( 0.2500000 -0.0927491 -0.0000000), wk = 0.0039062 k( 97) = ( 0.2500000 -0.0927491 0.1837953), wk = 0.0078125 k( 98) = ( 0.2500000 -0.0927491 0.3675907), wk = 0.0078125 k( 99) = ( 0.2500000 -0.0927491 0.5513860), wk = 0.0078125 k( 100) = ( 0.2500000 -0.0927491 -0.7351814), wk = 0.0039062 k( 101) = ( 0.2500000 0.0989035 -0.0000000), wk = 0.0039062 k( 102) = ( 0.2500000 0.0989035 0.1837953), wk = 0.0078125 k( 103) = ( 0.2500000 0.0989035 0.3675907), wk = 0.0078125 k( 104) = ( 0.2500000 0.0989035 0.5513860), wk = 0.0078125 k( 105) = ( 0.2500000 0.0989035 -0.7351814), wk = 0.0039062 k( 106) = ( 0.3750000 0.4358341 -0.0000000), wk = 0.0039062 k( 107) = ( 0.3750000 0.4358341 0.1837953), wk = 0.0078125 k( 108) = ( 0.3750000 0.4358341 0.3675907), wk = 0.0078125 k( 109) = ( 0.3750000 0.4358341 0.5513860), wk = 0.0078125 k( 110) = ( 0.3750000 0.4358341 -0.7351814), wk = 0.0039062 k( 111) = ( 0.3750000 0.6274867 -0.0000000), wk = 0.0039062 k( 112) = ( 0.3750000 0.6274867 0.1837953), wk = 0.0078125 k( 113) = ( 0.3750000 0.6274867 0.3675907), wk = 0.0078125 k( 114) = ( 0.3750000 0.6274867 0.5513860), wk = 0.0078125 k( 115) = ( 0.3750000 0.6274867 -0.7351814), wk = 0.0039062 k( 116) = ( 0.3750000 0.8191393 -0.0000000), wk = 0.0039062 k( 117) = ( 0.3750000 0.8191393 0.1837953), wk = 0.0078125 k( 118) = ( 0.3750000 0.8191393 0.3675907), wk = 0.0078125 k( 119) = ( 0.3750000 0.8191393 0.5513860), wk = 0.0078125 k( 120) = ( 0.3750000 0.8191393 -0.7351814), wk = 0.0039062 k( 121) = ( 0.3750000 1.0107919 -0.0000000), wk = 0.0039062 k( 122) = ( 0.3750000 1.0107919 0.1837953), wk = 0.0078125 k( 123) = ( 0.3750000 1.0107919 0.3675907), wk = 0.0078125 k( 124) = ( 0.3750000 1.0107919 0.5513860), wk = 0.0078125 k( 125) = ( 0.3750000 1.0107919 -0.7351814), wk = 0.0039062 k( 126) = ( 0.3750000 -0.3307762 0.0000000), wk = 0.0039062 k( 127) = ( 0.3750000 -0.3307762 0.1837953), wk = 0.0078125 k( 128) = ( 0.3750000 -0.3307762 0.3675907), wk = 0.0078125 k( 129) = ( 0.3750000 -0.3307762 0.5513860), wk = 0.0078125 k( 130) = ( 0.3750000 -0.3307762 -0.7351814), wk = 0.0039062 k( 131) = ( 0.3750000 -0.1391236 -0.0000000), wk = 0.0039062 k( 132) = ( 0.3750000 -0.1391236 0.1837953), wk = 0.0078125 k( 133) = ( 0.3750000 -0.1391236 0.3675907), wk = 0.0078125 k( 134) = ( 0.3750000 -0.1391236 0.5513860), wk = 0.0078125 k( 135) = ( 0.3750000 -0.1391236 -0.7351814), wk = 0.0039062 k( 136) = ( 0.3750000 0.0525290 -0.0000000), wk = 0.0039062 k( 137) = ( 0.3750000 0.0525290 0.1837953), wk = 0.0078125 k( 138) = ( 0.3750000 0.0525290 0.3675907), wk = 0.0078125 k( 139) = ( 0.3750000 0.0525290 0.5513860), wk = 0.0078125 k( 140) = ( 0.3750000 0.0525290 -0.7351814), wk = 0.0039062 k( 141) = ( 0.3750000 0.2441816 -0.0000000), wk = 0.0039062 k( 142) = ( 0.3750000 0.2441816 0.1837953), wk = 0.0078125 k( 143) = ( 0.3750000 0.2441816 0.3675907), wk = 0.0078125 k( 144) = ( 0.3750000 0.2441816 0.5513860), wk = 0.0078125 k( 145) = ( 0.3750000 0.2441816 -0.7351814), wk = 0.0039062 k( 146) = ( -0.5000000 -0.5811122 0.0000000), wk = 0.0019531 k( 147) = ( -0.5000000 -0.5811122 0.1837953), wk = 0.0039062 k( 148) = ( -0.5000000 -0.5811122 0.3675907), wk = 0.0039062 k( 149) = ( -0.5000000 -0.5811122 0.5513860), wk = 0.0039062 k( 150) = ( -0.5000000 -0.5811122 -0.7351814), wk = 0.0019531 k( 151) = ( -0.5000000 -0.3894596 0.0000000), wk = 0.0039062 k( 152) = ( -0.5000000 -0.3894596 0.1837953), wk = 0.0078125 k( 153) = ( -0.5000000 -0.3894596 0.3675907), wk = 0.0078125 k( 154) = ( -0.5000000 -0.3894596 0.5513860), wk = 0.0078125 k( 155) = ( -0.5000000 -0.3894596 -0.7351814), wk = 0.0039062 k( 156) = ( -0.5000000 -0.1978070 0.0000000), wk = 0.0039062 k( 157) = ( -0.5000000 -0.1978070 0.1837953), wk = 0.0078125 k( 158) = ( -0.5000000 -0.1978070 0.3675907), wk = 0.0078125 k( 159) = ( -0.5000000 -0.1978070 0.5513860), wk = 0.0078125 k( 160) = ( -0.5000000 -0.1978070 -0.7351814), wk = 0.0039062 k( 161) = ( -0.5000000 -0.0061545 0.0000000), wk = 0.0039062 k( 162) = ( -0.5000000 -0.0061545 0.1837953), wk = 0.0078125 k( 163) = ( -0.5000000 -0.0061545 0.3675907), wk = 0.0078125 k( 164) = ( -0.5000000 -0.0061545 0.5513860), wk = 0.0078125 k( 165) = ( -0.5000000 -0.0061545 -0.7351814), wk = 0.0039062 k( 166) = ( -0.5000000 -1.3477225 0.0000000), wk = 0.0019531 k( 167) = ( -0.5000000 -1.3477225 0.1837953), wk = 0.0039062 k( 168) = ( -0.5000000 -1.3477225 0.3675907), wk = 0.0039062 k( 169) = ( -0.5000000 -1.3477225 0.5513860), wk = 0.0039062 k( 170) = ( -0.5000000 -1.3477225 -0.7351814), 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: 27427 G-vectors FFT dimensions: ( 50, 50, 36) Smooth grid: 13275 G-vectors FFT dimensions: ( 40, 40, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 76, 42) NL pseudopotentials 0.06 Mb ( 38, 96) Each V/rho on FFT grid 0.04 Mb ( 2500) Each G-vector array 0.00 Mb ( 571) G-vector shells 0.00 Mb ( 293) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 76, 168) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 0.12 Mb ( 96, 2, 42) Arrays for rho mixing 0.31 Mb ( 2500, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 33.99764, renormalised to 34.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 59.1 secs per-process dynamical memory: 37.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 81.5 secs total energy = -291.83243199 Ry Harris-Foulkes estimate = -292.00227059 Ry estimated scf accuracy < 0.38825872 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 2.4 total cpu time spent up to now is 102.3 secs total energy = -291.90025702 Ry Harris-Foulkes estimate = -291.90299530 Ry estimated scf accuracy < 0.01352663 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.98E-05, avg # of iterations = 2.6 total cpu time spent up to now is 123.7 secs total energy = -291.90256285 Ry Harris-Foulkes estimate = -291.90229118 Ry estimated scf accuracy < 0.00299954 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.82E-06, avg # of iterations = 2.2 total cpu time spent up to now is 143.3 secs total energy = -291.90295785 Ry Harris-Foulkes estimate = -291.90270365 Ry estimated scf accuracy < 0.00083762 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 2.8 total cpu time spent up to now is 164.6 secs total energy = -291.90299276 Ry Harris-Foulkes estimate = -291.90300276 Ry estimated scf accuracy < 0.00002593 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.63E-08, avg # of iterations = 3.0 total cpu time spent up to now is 189.2 secs total energy = -291.90300003 Ry Harris-Foulkes estimate = -291.90300080 Ry estimated scf accuracy < 0.00000340 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 2.4 total cpu time spent up to now is 212.5 secs total energy = -291.90300060 Ry Harris-Foulkes estimate = -291.90300078 Ry estimated scf accuracy < 0.00000055 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 3.0 total cpu time spent up to now is 242.5 secs total energy = -291.90300076 Ry Harris-Foulkes estimate = -291.90300086 Ry estimated scf accuracy < 0.00000032 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.51E-10, avg # of iterations = 3.0 total cpu time spent up to now is 265.8 secs total energy = -291.90300087 Ry Harris-Foulkes estimate = -291.90300085 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.68E-11, avg # of iterations = 2.1 total cpu time spent up to now is 285.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1661 PWs) bands (ev): -41.0323 -41.0323 -40.8238 -40.8238 -16.9474 -16.9474 -16.4850 -16.4850 -14.6226 -14.6226 -14.3350 -14.3350 -14.0048 -14.0048 -13.8793 -13.8793 7.7150 7.7150 12.2403 12.2403 15.5405 15.5405 16.3517 16.3517 16.4425 16.4425 16.6340 16.6340 18.0320 18.0320 19.2830 19.2830 20.1090 20.1090 20.2624 20.2624 21.2996 21.2996 21.4008 21.4008 22.2835 22.2835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1838 ( 1671 PWs) bands (ev): -41.0207 -41.0207 -40.8275 -40.8275 -16.9397 -16.9397 -16.5142 -16.5142 -14.6062 -14.6062 -14.3467 -14.3467 -14.0281 -14.0281 -13.9268 -13.9268 7.9548 7.9548 12.4608 12.4608 15.1119 15.1119 16.2235 16.2235 16.5636 16.5636 16.7179 16.7179 17.7459 17.7459 18.6696 18.6696 20.1038 20.1038 20.5710 20.5710 21.1987 21.1987 21.4435 21.4435 22.3226 22.3226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3676 ( 1665 PWs) bands (ev): -40.9882 -40.9882 -40.8398 -40.8398 -16.9160 -16.9160 -16.5933 -16.5933 -14.5662 -14.5662 -14.3560 -14.3560 -14.1171 -14.1171 -14.0201 -14.0201 8.6312 8.6312 12.9204 12.9204 14.1174 14.1174 15.8235 15.8235 16.9505 16.9505 16.9634 16.9634 17.0714 17.0714 17.4494 17.4494 20.4296 20.4296 21.2655 21.2655 21.3848 21.3848 21.6446 21.6446 22.6050 22.6050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2416 0.2416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5514 ( 1653 PWs) bands (ev): -40.9442 -40.9442 -40.8633 -40.8633 -16.8713 -16.8713 -16.6986 -16.6986 -14.5128 -14.5128 -14.3460 -14.3460 -14.2333 -14.2333 -14.1082 -14.1082 9.6466 9.6466 12.2429 12.2429 14.2148 14.2148 15.6048 15.6048 16.0465 16.0465 16.3947 16.3947 17.1445 17.1445 17.3358 17.3358 21.4495 21.4495 21.7793 21.7793 21.9052 21.9052 22.1864 22.1864 23.1010 23.1010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7352 ( 1654 PWs) bands (ev): -40.8996 -40.8996 -40.8996 -40.8996 -16.7984 -16.7984 -16.7984 -16.7984 -14.4304 -14.4304 -14.4304 -14.4304 -14.1976 -14.1976 -14.1976 -14.1976 10.8958 10.8958 10.8958 10.8958 15.0875 15.0875 15.0875 15.0875 15.7699 15.7699 15.7699 15.7699 17.2941 17.2941 17.2941 17.2941 22.0757 22.0757 22.0757 22.0757 22.5095 22.5095 22.5095 22.5095 23.4832 23.4832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1917-0.0000 ( 1680 PWs) bands (ev): -41.0224 -41.0224 -40.8280 -40.8280 -16.9413 -16.9413 -16.5168 -16.5168 -14.6086 -14.6086 -14.3519 -14.3519 -14.0426 -14.0426 -13.8868 -13.8868 7.9727 7.9727 12.4558 12.4558 14.8840 14.8840 15.7376 15.7376 16.6561 16.6561 17.6486 17.6486 18.3916 18.3916 18.8838 18.8838 19.1603 19.1603 19.6794 19.6794 21.0800 21.0800 22.5590 22.5590 23.0717 23.0717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1917 0.1838 ( 1672 PWs) bands (ev): -41.0108 -41.0108 -40.8310 -40.8310 -16.9348 -16.9348 -16.5437 -16.5437 -14.5945 -14.5945 -14.3623 -14.3623 -14.0706 -14.0706 -13.9277 -13.9277 8.1941 8.1941 12.6603 12.6603 14.9880 14.9880 15.3719 15.3719 16.5516 16.5516 17.4044 17.4044 17.9935 17.9935 18.1737 18.1737 19.5827 19.5827 20.2690 20.2690 21.3147 21.3147 22.2027 22.2027 22.8665 22.8665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1917 0.3676 ( 1658 PWs) bands (ev): -40.9797 -40.9797 -40.8415 -40.8415 -16.9143 -16.9143 -16.6174 -16.6174 -14.5623 -14.5623 -14.3672 -14.3672 -14.1612 -14.1612 -14.0147 -14.0147 8.8156 8.8156 12.9880 12.9880 14.2719 14.2719 15.3937 15.3937 16.6840 16.6840 17.0494 17.0494 17.1461 17.1461 17.2772 17.2772 20.3590 20.3590 21.0728 21.0728 21.6433 21.6433 22.0192 22.0192 23.1506 23.1506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9828 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1917 0.5514 ( 1654 PWs) bands (ev): -40.9379 -40.9379 -40.8630 -40.8630 -16.8751 -16.8751 -16.7158 -16.7158 -14.5218 -14.5218 -14.3504 -14.3504 -14.2670 -14.2670 -14.1063 -14.1063 9.7451 9.7451 12.1706 12.1706 14.4437 14.4437 15.5628 15.5628 16.1595 16.1595 16.3421 16.3421 16.9813 16.9813 17.0790 17.0790 21.3329 21.3329 21.8872 21.8872 22.1090 22.1090 22.2668 22.2668 23.4558 23.4558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1917-0.7352 ( 1650 PWs) bands (ev): -40.8962 -40.8962 -40.8962 -40.8962 -16.8089 -16.8089 -16.8081 -16.8081 -14.4746 -14.4746 -14.4092 -14.4092 -14.2426 -14.2426 -14.1739 -14.1739 10.8887 10.8887 10.9042 10.9042 15.2086 15.2086 15.2222 15.2222 15.8536 15.8536 15.8616 15.8616 17.0624 17.0624 17.0709 17.0709 22.0143 22.0143 22.0673 22.0673 22.5734 22.5734 22.5789 22.5789 23.7121 23.7121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3833-0.0000 ( 1670 PWs) bands (ev): -40.9940 -40.9940 -40.8404 -40.8404 -16.9234 -16.9234 -16.5990 -16.5990 -14.5814 -14.5814 -14.3802 -14.3802 -14.1245 -14.1245 -13.9121 -13.9121 8.6103 8.6103 12.9147 12.9147 13.9508 13.9508 16.0189 16.0189 16.2905 16.2905 17.7640 17.7640 18.1482 18.1482 18.7361 18.7361 19.0834 19.0834 19.7684 19.7684 20.4466 20.4466 22.9189 22.9189 22.9766 22.9766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0838 0.0838 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3833 0.1838 ( 1667 PWs) bands (ev): -40.9841 -40.9841 -40.8419 -40.8419 -16.9199 -16.9199 -16.6208 -16.6208 -14.5772 -14.5772 -14.3826 -14.3826 -14.1587 -14.1587 -13.9445 -13.9445 8.7804 8.7804 13.0836 13.0836 14.1415 14.1415 15.5620 15.5620 16.1580 16.1580 17.3317 17.3317 17.7330 17.7330 18.2982 18.2982 19.3999 19.3999 20.2781 20.2781 21.1059 21.1059 22.9007 22.9007 23.2066 23.2066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3833 0.3676 ( 1656 PWs) bands (ev): -40.9573 -40.9573 -40.8480 -40.8480 -16.9084 -16.9084 -16.6807 -16.6807 -14.5704 -14.5704 -14.3687 -14.3687 -14.2520 -14.2520 -14.0207 -14.0207 9.2564 9.2564 13.0241 13.0241 14.4445 14.4445 15.0507 15.0507 16.3862 16.3862 16.5659 16.5659 17.0753 17.0753 17.4838 17.4838 20.3232 20.3232 21.0556 21.0556 21.8916 21.8916 22.5738 22.5738 23.9083 23.9083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3833 0.5514 ( 1648 PWs) bands (ev): -40.9220 -40.9220 -40.8627 -40.8627 -16.8832 -16.8832 -16.7606 -16.7606 -14.5538 -14.5538 -14.3763 -14.3763 -14.3089 -14.3089 -14.1106 -14.1106 9.9764 9.9764 12.0073 12.0073 14.8968 14.8968 15.4838 15.4838 15.8238 15.8238 16.2259 16.2259 16.9245 16.9245 17.1435 17.1435 21.2017 21.2017 22.0059 22.0059 22.3328 22.3328 22.3985 22.3985 24.3290 24.3290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3833-0.7352 ( 1642 PWs) bands (ev): -40.8880 -40.8880 -40.8880 -40.8880 -16.8348 -16.8348 -16.8335 -16.8335 -14.5241 -14.5241 -14.4474 -14.4474 -14.2568 -14.2568 -14.1752 -14.1752 10.8958 10.8958 10.9133 10.9133 15.3115 15.3115 15.3660 15.3660 15.8374 15.8374 15.8771 15.8771 17.0433 17.0433 17.0542 17.0542 21.8685 21.8685 21.9019 21.9019 22.6953 22.6953 22.7021 22.7021 24.5094 24.5094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5750-0.0000 ( 1650 PWs) bands (ev): -40.9574 -40.9574 -40.8606 -40.8606 -16.8931 -16.8931 -16.6976 -16.6976 -14.5624 -14.5624 -14.4073 -14.4073 -14.1741 -14.1741 -13.9536 -13.9536 9.2305 9.2305 12.9723 12.9723 14.3449 14.3449 15.6114 15.6114 15.8678 15.8678 17.3189 17.3189 17.7615 17.7615 18.5823 18.5823 19.5998 19.5998 19.7896 19.7896 21.2347 21.2347 22.4031 22.4031 22.4524 22.4524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5750 0.1838 ( 1660 PWs) bands (ev): -40.9499 -40.9499 -40.8600 -40.8600 -16.8936 -16.8936 -16.7132 -16.7132 -14.5749 -14.5749 -14.3947 -14.3947 -14.2135 -14.2135 -13.9792 -13.9792 9.3469 9.3469 13.1428 13.1428 14.3508 14.3508 15.1866 15.1866 16.1664 16.1664 16.7747 16.7747 17.4720 17.4720 18.1844 18.1844 20.0622 20.0622 20.1724 20.1724 21.5370 21.5370 22.5167 22.5167 22.9498 22.9498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5750 0.3676 ( 1659 PWs) bands (ev): -40.9292 -40.9292 -40.8602 -40.8602 -16.8940 -16.8940 -16.7562 -16.7562 -14.5956 -14.5956 -14.3685 -14.3685 -14.3032 -14.3032 -14.0434 -14.0434 9.6821 9.6821 12.8327 12.8327 14.4055 14.4055 15.4926 15.4926 15.8322 15.8322 16.3404 16.3404 17.1113 17.1113 17.5542 17.5542 20.7277 20.7277 20.9749 20.9749 22.1750 22.1750 22.5438 22.5438 24.1018 24.1018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5750 0.5514 ( 1650 PWs) bands (ev): -40.9031 -40.9031 -40.8656 -40.8656 -16.8872 -16.8872 -16.8128 -16.8128 -14.5923 -14.5923 -14.4425 -14.4425 -14.2886 -14.2886 -14.1243 -14.1243 10.2142 10.2142 11.8470 11.8470 14.8317 14.8317 15.2046 15.2046 15.7478 15.7478 16.1338 16.1338 17.3238 17.3238 17.4852 17.4852 21.4055 21.4055 21.9054 21.9054 22.3015 22.3015 22.8213 22.8213 25.0441 25.0441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5750-0.7352 ( 1654 PWs) bands (ev): -40.8802 -40.8802 -40.8802 -40.8802 -16.8619 -16.8619 -16.8609 -16.8609 -14.5601 -14.5601 -14.5174 -14.5174 -14.2350 -14.2350 -14.1888 -14.1888 10.9322 10.9322 10.9418 10.9418 14.9298 14.9298 14.9601 14.9601 15.8909 15.8909 15.9122 15.9122 17.6118 17.6118 17.6126 17.6126 21.9616 21.9616 21.9752 21.9752 22.7605 22.7605 22.7668 22.7668 25.1491 25.1492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7666 0.0000 ( 1666 PWs) bands (ev): -40.9358 -40.9358 -40.8763 -40.8763 -16.8668 -16.8668 -16.7538 -16.7538 -14.5524 -14.5524 -14.4309 -14.4309 -14.1735 -14.1735 -13.9798 -13.9798 9.4531 9.4531 13.0518 13.0518 14.8445 14.8445 15.3347 15.3347 15.7486 15.7486 16.6367 16.6367 17.5760 17.5760 18.5116 18.5116 19.9158 19.9158 20.3566 20.3566 21.6619 21.6619 21.7566 21.7566 22.4352 22.4352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9855 0.9855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7666 0.1838 ( 1648 PWs) bands (ev): -40.9290 -40.9290 -40.8739 -40.8739 -16.8699 -16.8699 -16.7655 -16.7655 -14.5749 -14.5749 -14.4109 -14.4109 -14.2135 -14.2135 -14.0014 -14.0014 9.5549 9.5549 13.1457 13.1457 14.6369 14.6369 15.1895 15.1895 16.1337 16.1337 16.2186 16.2186 17.4378 17.4378 18.0489 18.0489 20.0663 20.0663 20.8104 20.8104 21.8143 21.8143 22.3975 22.3975 22.4524 22.4524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7666 0.3676 ( 1654 PWs) bands (ev): -40.9124 -40.9124 -40.8703 -40.8703 -16.8783 -16.8783 -16.7982 -16.7982 -14.6073 -14.6073 -14.3948 -14.3948 -14.2884 -14.2884 -14.0590 -14.0590 9.8516 9.8516 12.6730 12.6730 14.6452 14.6452 15.3333 15.3333 15.9578 15.9578 16.1336 16.1336 17.1389 17.1389 17.5205 17.5205 20.6694 20.6694 21.7764 21.7764 22.0036 22.0036 22.4293 22.4293 23.6919 23.6919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7666 0.5514 ( 1652 PWs) bands (ev): -40.8923 -40.8923 -40.8699 -40.8699 -16.8839 -16.8839 -16.8404 -16.8404 -14.6083 -14.6083 -14.4721 -14.4721 -14.2723 -14.2723 -14.1339 -14.1339 10.3247 10.3247 11.7658 11.7658 14.8207 14.8207 14.8661 14.8661 15.9079 15.9079 16.0609 16.0609 17.5623 17.5623 17.6403 17.6403 21.6226 21.6226 22.2222 22.2222 22.3176 22.3176 22.6801 22.6801 24.7459 24.7459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7666-0.7352 ( 1660 PWs) bands (ev): -40.8770 -40.8770 -40.8770 -40.8770 -16.8731 -16.8731 -16.8731 -16.8731 -14.5608 -14.5608 -14.5608 -14.5608 -14.2093 -14.2093 -14.2093 -14.2093 10.9623 10.9623 10.9623 10.9623 14.7129 14.7129 14.7129 14.7129 15.9189 15.9189 15.9189 15.9189 17.9265 17.9265 17.9265 17.9265 22.2488 22.2488 22.2488 22.2488 22.6568 22.6568 22.6568 22.6568 25.3521 25.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1453-0.0000 ( 1680 PWs) bands (ev): -41.0224 -41.0224 -40.8280 -40.8280 -16.9413 -16.9413 -16.5168 -16.5168 -14.6086 -14.6086 -14.3519 -14.3519 -14.0426 -14.0426 -13.8868 -13.8868 7.9727 7.9727 12.4558 12.4558 14.8840 14.8840 15.7376 15.7376 16.6561 16.6561 17.6486 17.6486 18.3916 18.3916 18.8838 18.8838 19.1603 19.1603 19.6794 19.6794 21.0800 21.0800 22.5590 22.5590 23.0717 23.0717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1453 0.1838 ( 1672 PWs) bands (ev): -41.0108 -41.0108 -40.8310 -40.8310 -16.9348 -16.9348 -16.5437 -16.5437 -14.5945 -14.5945 -14.3623 -14.3623 -14.0706 -14.0706 -13.9277 -13.9277 8.1941 8.1941 12.6603 12.6603 14.9880 14.9880 15.3719 15.3719 16.5516 16.5516 17.4044 17.4044 17.9935 17.9935 18.1737 18.1737 19.5827 19.5827 20.2690 20.2690 21.3147 21.3147 22.2027 22.2027 22.8665 22.8665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1453 0.3676 ( 1658 PWs) bands (ev): -40.9797 -40.9797 -40.8415 -40.8415 -16.9143 -16.9143 -16.6174 -16.6174 -14.5623 -14.5623 -14.3672 -14.3672 -14.1612 -14.1612 -14.0147 -14.0147 8.8156 8.8156 12.9880 12.9880 14.2719 14.2719 15.3937 15.3937 16.6840 16.6840 17.0494 17.0494 17.1461 17.1461 17.2772 17.2772 20.3590 20.3590 21.0728 21.0728 21.6433 21.6433 22.0192 22.0192 23.1506 23.1506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9828 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1453 0.5514 ( 1654 PWs) bands (ev): -40.9379 -40.9379 -40.8630 -40.8630 -16.8751 -16.8751 -16.7158 -16.7158 -14.5218 -14.5218 -14.3504 -14.3504 -14.2670 -14.2670 -14.1063 -14.1063 9.7451 9.7451 12.1706 12.1706 14.4437 14.4437 15.5628 15.5628 16.1595 16.1595 16.3421 16.3421 16.9813 16.9813 17.0790 17.0790 21.3329 21.3329 21.8872 21.8872 22.1090 22.1090 22.2668 22.2668 23.4558 23.4558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1453-0.7352 ( 1650 PWs) bands (ev): -40.8962 -40.8962 -40.8962 -40.8962 -16.8089 -16.8089 -16.8081 -16.8081 -14.4746 -14.4746 -14.4092 -14.4092 -14.2426 -14.2426 -14.1739 -14.1739 10.8887 10.8887 10.9042 10.9042 15.2086 15.2086 15.2222 15.2222 15.8536 15.8536 15.8616 15.8616 17.0624 17.0624 17.0709 17.0709 22.0143 22.0143 22.0673 22.0673 22.5734 22.5734 22.5789 22.5789 23.7121 23.7121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3369-0.0000 ( 1663 PWs) bands (ev): -40.9995 -40.9995 -40.8345 -40.8345 -16.9357 -16.9357 -16.5863 -16.5863 -14.5963 -14.5963 -14.3856 -14.3856 -14.1213 -14.1213 -13.8919 -13.8919 8.5447 8.5447 13.0867 13.0867 13.6116 13.6116 16.0159 16.0159 16.4676 16.4676 18.1084 18.1084 18.2312 18.2312 18.6682 18.6682 18.7720 18.7720 19.7629 19.7629 20.4300 20.4300 22.8558 22.8558 23.2204 23.2204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2357 0.2357 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3369 0.1838 ( 1664 PWs) bands (ev): -40.9893 -40.9893 -40.8364 -40.8364 -16.9307 -16.9307 -16.6087 -16.6087 -14.5869 -14.5869 -14.3916 -14.3916 -14.1522 -14.1522 -13.9312 -13.9312 8.7169 8.7169 13.2000 13.2000 13.8702 13.8702 15.6141 15.6141 16.1680 16.1680 17.6615 17.6615 17.7294 17.7294 18.1681 18.1681 19.5178 19.5178 20.1833 20.1833 20.9817 20.9817 22.9795 22.9795 23.4877 23.4877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3369 0.3676 ( 1655 PWs) bands (ev): -40.9614 -40.9614 -40.8438 -40.8438 -16.9151 -16.9151 -16.6701 -16.6701 -14.5663 -14.5663 -14.3857 -14.3857 -14.2392 -14.2392 -14.0240 -14.0240 9.1973 9.1973 13.0011 13.0011 14.5697 14.5697 14.8143 14.8143 16.4434 16.4434 16.7009 16.7009 17.0800 17.0800 17.4397 17.4397 20.6165 20.6165 20.9786 20.9786 21.6995 21.6995 22.7633 22.7633 24.2976 24.2976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3369 0.5514 ( 1650 PWs) bands (ev): -40.9241 -40.9241 -40.8607 -40.8607 -16.8846 -16.8846 -16.7527 -16.7527 -14.5362 -14.5362 -14.3658 -14.3658 -14.3253 -14.3253 -14.1306 -14.1306 9.9206 9.9206 11.9591 11.9591 14.9960 14.9960 15.4370 15.4370 15.9607 15.9607 16.2295 16.2295 16.8451 16.8451 17.0174 17.0174 21.6502 21.6502 22.0110 22.0110 22.1710 22.1710 22.6063 22.6063 24.6738 24.6738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3369-0.7352 ( 1640 PWs) bands (ev): -40.8880 -40.8880 -40.8880 -40.8880 -16.8323 -16.8323 -16.8281 -16.8281 -14.4892 -14.4892 -14.4469 -14.4469 -14.2636 -14.2636 -14.2140 -14.2140 10.8451 10.8451 10.8574 10.8574 15.4156 15.4156 15.4432 15.4432 15.9355 15.9355 15.9374 15.9374 16.8478 16.8478 16.8660 16.8660 22.3043 22.3043 22.3486 22.3486 22.5928 22.5928 22.6001 22.6001 24.6713 24.6715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5286-0.0000 ( 1653 PWs) bands (ev): -40.9661 -40.9661 -40.8518 -40.8518 -16.9107 -16.9107 -16.6798 -16.6798 -14.5737 -14.5737 -14.4166 -14.4166 -14.1767 -14.1767 -13.9280 -13.9280 9.2029 9.2029 12.9112 12.9112 14.0183 14.0183 15.7429 15.7429 15.8823 15.8823 17.9592 17.9592 18.0432 18.0432 18.7167 18.7167 18.8375 18.8375 19.5555 19.5555 21.1089 21.1089 22.3689 22.3689 22.9981 22.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5286 0.1838 ( 1656 PWs) bands (ev): -40.9577 -40.9577 -40.8519 -40.8519 -16.9093 -16.9093 -16.6963 -16.6963 -14.5794 -14.5794 -14.4087 -14.4087 -14.2124 -14.2124 -13.9609 -13.9609 9.3100 9.3100 13.1939 13.1939 13.9434 13.9434 15.1317 15.1317 16.3195 16.3195 17.1655 17.1655 17.6303 17.6303 18.2572 18.2572 19.8489 19.8489 19.9550 19.9550 21.3522 21.3522 22.6500 22.6500 23.4908 23.4908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5286 0.3676 ( 1655 PWs) bands (ev): -40.9352 -40.9352 -40.8541 -40.8541 -16.9045 -16.9045 -16.7421 -16.7421 -14.5888 -14.5888 -14.3820 -14.3820 -14.3015 -14.3015 -14.0417 -14.0417 9.6217 9.6217 12.9108 12.9108 14.0811 14.0811 15.2552 15.2552 16.2774 16.2774 16.5039 16.5039 17.0530 17.0530 17.6484 17.6484 20.7929 20.7929 21.0245 21.0245 21.8369 21.8369 22.8126 22.8126 24.7551 24.7551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5286 0.5514 ( 1651 PWs) bands (ev): -40.9064 -40.9064 -40.8623 -40.8623 -16.8908 -16.8908 -16.8031 -16.8031 -14.5779 -14.5779 -14.4241 -14.4241 -14.3144 -14.3144 -14.1390 -14.1390 10.1297 10.1297 11.7940 11.7940 14.8666 14.8666 15.3272 15.3272 15.8553 15.8553 16.1098 16.1098 17.2759 17.2759 17.4071 17.4071 21.8391 21.8391 21.9206 21.9206 22.3427 22.3427 22.6608 22.6608 25.3989 25.3990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5286-0.7352 ( 1634 PWs) bands (ev): -40.8798 -40.8798 -40.8798 -40.8798 -16.8616 -16.8616 -16.8536 -16.8536 -14.5428 -14.5428 -14.4973 -14.4973 -14.2531 -14.2531 -14.2171 -14.2171 10.8466 10.8466 10.8487 10.8487 15.1671 15.1671 15.1712 15.1712 15.8864 15.8864 15.8963 15.8963 17.4378 17.4378 17.4552 17.4552 22.3168 22.3168 22.3350 22.3350 22.6594 22.6594 22.6772 22.6772 25.3046 25.3048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7202-0.0000 ( 1656 PWs) bands (ev): -40.9354 -40.9354 -40.8763 -40.8763 -16.8675 -16.8675 -16.7529 -16.7529 -14.5461 -14.5461 -14.4387 -14.4387 -14.1733 -14.1733 -13.9781 -13.9781 9.4544 9.4544 13.0696 13.0696 14.8196 14.8196 15.3094 15.3094 15.5179 15.5179 17.0269 17.0269 17.7480 17.7480 18.5900 18.5900 19.5638 19.5638 19.8416 19.8416 21.7302 21.7302 22.1878 22.1878 22.4473 22.4473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7202 0.1838 ( 1655 PWs) bands (ev): -40.9291 -40.9291 -40.8741 -40.8741 -16.8704 -16.8704 -16.7651 -16.7651 -14.5707 -14.5707 -14.4187 -14.4187 -14.2100 -14.2100 -14.0016 -14.0016 9.5554 9.5554 13.2289 13.2289 14.3913 14.3913 15.1619 15.1619 16.0462 16.0462 16.5535 16.5535 17.6208 17.6208 18.0729 18.0729 19.6526 19.6526 20.6410 20.6410 21.7789 21.7789 22.4650 22.4650 22.8181 22.8181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7202 0.3676 ( 1654 PWs) bands (ev): -40.9124 -40.9124 -40.8703 -40.8703 -16.8782 -16.8782 -16.7983 -16.7983 -14.6068 -14.6068 -14.3982 -14.3982 -14.2842 -14.2842 -14.0602 -14.0602 9.8496 9.8496 12.7748 12.7748 14.2198 14.2198 15.5881 15.5881 15.8931 15.8931 16.4269 16.4269 17.0425 17.0425 17.5831 17.5831 20.4460 20.4460 21.6949 21.6949 21.9964 21.9964 22.4663 22.4663 23.9538 23.9538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0868 0.0868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.7202 0.5514 ( 1655 PWs) bands (ev): -40.8925 -40.8925 -40.8698 -40.8698 -16.8840 -16.8840 -16.8403 -16.8403 -14.6180 -14.6180 -14.4493 -14.4493 -14.2917 -14.2917 -14.1277 -14.1277 10.3197 10.3197 11.7944 11.7944 14.4895 14.4895 15.1247 15.1247 15.9026 15.9026 16.1150 16.1150 17.5933 17.5933 17.6909 17.6909 21.4896 21.4896 22.2164 22.2164 22.3705 22.3705 22.5899 22.5899 24.8702 24.8702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7202-0.7352 ( 1650 PWs) bands (ev): -40.8768 -40.8768 -40.8768 -40.8768 -16.8780 -16.8780 -16.8681 -16.8681 -14.6095 -14.6095 -14.4948 -14.4948 -14.2710 -14.2710 -14.1648 -14.1648 10.9539 10.9539 10.9714 10.9714 14.7011 14.7011 14.7213 14.7213 15.8813 15.8813 15.9041 15.9041 17.9783 17.9783 18.0116 18.0116 22.2072 22.2072 22.2286 22.2286 22.6053 22.6053 22.6074 22.6074 25.3411 25.3425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6213 0.0000 ( 1657 PWs) bands (ev): -40.9416 -40.9416 -40.8768 -40.8768 -16.8616 -16.8616 -16.7295 -16.7295 -14.5379 -14.5379 -14.4046 -14.4046 -14.1653 -14.1653 -13.9933 -13.9933 9.2672 9.2672 13.2257 13.2257 14.5643 14.5643 15.4064 15.4064 15.9751 15.9751 16.6346 16.6346 17.9413 17.9413 18.2333 18.2333 19.7590 19.7590 20.3784 20.3784 21.5053 21.5053 21.7781 21.7781 22.2325 22.2325 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 1.0000 1.0000 0.9321 0.9321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6213 0.1838 ( 1656 PWs) bands (ev): -40.9350 -40.9350 -40.8749 -40.8749 -16.8651 -16.8651 -16.7435 -16.7435 -14.5615 -14.5615 -14.3891 -14.3891 -14.2032 -14.2032 -14.0095 -14.0095 9.3976 9.3976 13.2982 13.2982 14.6193 14.6193 15.2180 15.2180 16.0322 16.0322 16.3131 16.3131 17.5231 17.5231 18.0880 18.0880 19.8386 19.8386 20.5655 20.5655 21.8598 21.8598 22.2973 22.2973 22.4024 22.4024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6213 0.3676 ( 1659 PWs) bands (ev): -40.9178 -40.9178 -40.8717 -40.8717 -16.8738 -16.8738 -16.7814 -16.7814 -14.6017 -14.6017 -14.3762 -14.3762 -14.2767 -14.2767 -14.0512 -14.0512 9.7688 9.7688 12.8728 12.8728 14.6067 14.6067 15.3245 15.3245 15.8731 15.8731 16.1915 16.1915 17.2281 17.2281 17.4457 17.4457 20.2114 20.2114 21.1824 21.1824 22.1433 22.1433 22.7095 22.7095 23.4418 23.4418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6213 0.5514 ( 1660 PWs) bands (ev): -40.8970 -40.8970 -40.8721 -40.8721 -16.8795 -16.8795 -16.8293 -16.8293 -14.6225 -14.6225 -14.4336 -14.4336 -14.2817 -14.2817 -14.0994 -14.0994 10.3409 10.3409 11.9594 11.9594 14.5911 14.5911 14.8181 14.8181 15.9453 15.9453 16.2799 16.2799 17.3940 17.3940 17.6379 17.6379 20.8341 20.8341 21.9346 21.9346 22.0167 22.0167 23.0402 23.0402 24.3480 24.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6213-0.7352 ( 1658 PWs) bands (ev): -40.8802 -40.8802 -40.8802 -40.8802 -16.8708 -16.8708 -16.8621 -16.8621 -14.6227 -14.6227 -14.4748 -14.4748 -14.2668 -14.2668 -14.1239 -14.1239 11.0659 11.0659 11.0947 11.0947 14.5415 14.5415 14.5775 14.5775 16.0033 16.0033 16.0433 16.0433 17.8455 17.8455 17.8644 17.8644 21.5736 21.5736 21.5753 21.5753 22.6646 22.6646 22.6707 22.6707 24.9005 24.9008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4297 0.0000 ( 1662 PWs) bands (ev): -40.9777 -40.9777 -40.8568 -40.8568 -16.8888 -16.8888 -16.6338 -16.6338 -14.5406 -14.5406 -14.3667 -14.3667 -14.1332 -14.1332 -13.9645 -13.9645 8.7729 8.7729 12.7974 12.7974 14.5168 14.5168 15.9511 15.9511 16.0084 16.0084 16.9885 16.9885 18.2655 18.2655 18.4239 18.4239 19.8080 19.8080 19.9015 19.9015 20.7466 20.7466 22.3766 22.3766 22.6643 22.6643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4297 0.1838 ( 1663 PWs) bands (ev): -40.9691 -40.9691 -40.8569 -40.8569 -16.8893 -16.8893 -16.6542 -16.6542 -14.5507 -14.5507 -14.3628 -14.3628 -14.1715 -14.1715 -13.9803 -13.9803 8.9388 8.9388 13.0020 13.0020 14.6301 14.6301 15.4341 15.4341 16.1430 16.1430 16.6571 16.6571 17.6792 17.6792 18.4223 18.4223 19.5024 19.5024 20.2916 20.2916 21.5246 21.5246 22.4991 22.4991 22.6270 22.6270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4297 0.3676 ( 1659 PWs) bands (ev): -40.9459 -40.9459 -40.8596 -40.8596 -16.8887 -16.8887 -16.7097 -16.7097 -14.5749 -14.5749 -14.3511 -14.3511 -14.2564 -14.2564 -14.0207 -14.0207 9.4070 9.4070 13.1127 13.1127 14.2929 14.2929 15.4217 15.4217 16.0023 16.0023 16.5012 16.5012 17.0386 17.0386 17.7000 17.7000 19.9234 19.9234 20.8966 20.8966 22.1122 22.1122 22.3958 22.3958 23.1742 23.1742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4297 0.5514 ( 1646 PWs) bands (ev): -40.9157 -40.9157 -40.8688 -40.8688 -16.8780 -16.8780 -16.7816 -16.7816 -14.5890 -14.5890 -14.4023 -14.4023 -14.2660 -14.2660 -14.0724 -14.0724 10.1225 10.1225 12.1427 12.1427 14.5783 14.5783 15.2062 15.2062 15.9385 15.9385 16.4054 16.4054 17.1025 17.1025 17.3960 17.3960 20.3973 20.3973 21.7142 21.7142 21.8991 21.8991 22.6999 22.6999 23.6458 23.6458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7735 0.7735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4297-0.7352 ( 1644 PWs) bands (ev): -40.8880 -40.8880 -40.8880 -40.8880 -16.8462 -16.8462 -16.8406 -16.8406 -14.5862 -14.5862 -14.4485 -14.4485 -14.2404 -14.2404 -14.1039 -14.1039 11.0324 11.0324 11.0636 11.0636 14.8524 14.8524 14.8943 14.8943 16.0847 16.0847 16.1356 16.1356 17.3643 17.3643 17.3703 17.3703 21.0579 21.0579 21.0768 21.0768 22.6833 22.6833 22.6885 22.6885 24.1185 24.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2380 0.0000 ( 1673 PWs) bands (ev): -41.0103 -41.0103 -40.8402 -40.8402 -16.9130 -16.9130 -16.5451 -16.5451 -14.5659 -14.5659 -14.3453 -14.3453 -14.0534 -14.0534 -13.9331 -13.9331 8.1679 8.1679 12.3746 12.3746 14.9846 14.9846 15.8882 15.8882 16.4989 16.4989 17.0610 17.0610 18.1537 18.1537 19.0023 19.0023 19.6463 19.6463 20.0360 20.0360 20.8175 20.8175 22.0726 22.0726 23.4742 23.4742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2380 0.1838 ( 1667 PWs) bands (ev): -40.9995 -40.9995 -40.8424 -40.8424 -16.9102 -16.9102 -16.5711 -16.5711 -14.5614 -14.5614 -14.3517 -14.3517 -14.0924 -14.0924 -13.9525 -13.9525 8.3757 8.3757 12.6174 12.6174 14.9029 14.9029 15.6529 15.6529 16.3360 16.3360 16.9097 16.9097 18.2876 18.2876 18.4659 18.4659 19.0791 19.0791 20.7035 20.7035 21.2227 21.2227 21.9893 21.9893 22.7830 22.7830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2380 0.3676 ( 1665 PWs) bands (ev): -40.9712 -40.9712 -40.8503 -40.8503 -16.8996 -16.8996 -16.6420 -16.6420 -14.5566 -14.5566 -14.3516 -14.3516 -14.1891 -14.1891 -13.9992 -13.9992 8.9598 8.9598 13.1146 13.1146 13.9701 13.9701 15.6836 15.6836 16.4743 16.4743 16.7820 16.7820 17.2600 17.2600 17.7042 17.7042 19.8093 19.8093 21.2219 21.2219 21.4254 21.4254 22.1790 22.1790 22.5434 22.5434 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2380 0.5514 ( 1655 PWs) bands (ev): -40.9331 -40.9331 -40.8677 -40.8677 -16.8731 -16.8731 -16.7347 -16.7347 -14.5459 -14.5459 -14.3836 -14.3836 -14.2311 -14.2311 -14.0636 -14.0636 9.8385 9.8385 12.2131 12.2131 14.3659 14.3659 15.6143 15.6143 16.3183 16.3183 16.4049 16.4049 16.9129 16.9129 17.2825 17.2825 20.5887 20.5887 21.7017 21.7017 21.9051 21.9051 22.0726 22.0726 22.8627 22.8627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2380-0.7352 ( 1650 PWs) bands (ev): -40.8961 -40.8961 -40.8961 -40.8961 -16.8195 -16.8195 -16.8174 -16.8174 -14.5223 -14.5223 -14.4420 -14.4420 -14.1955 -14.1955 -14.1143 -14.1143 10.9331 10.9331 10.9538 10.9538 15.2024 15.2024 15.2244 15.2244 16.0052 16.0052 16.0284 16.0284 17.1193 17.1193 17.1289 17.1289 21.1965 21.1965 21.2352 21.2352 22.5887 22.5887 22.5921 22.5921 23.2097 23.2097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0464-0.0000 ( 1662 PWs) bands (ev): -41.0262 -41.0262 -40.8302 -40.8302 -16.9319 -16.9319 -16.5004 -16.5004 -14.5984 -14.5984 -14.3324 -14.3324 -14.0097 -14.0097 -13.9063 -13.9063 7.8293 7.8293 12.2106 12.2106 15.4117 15.4117 16.4245 16.4245 16.4562 16.4562 16.6223 16.6223 17.8468 17.8468 19.4778 19.4778 20.0629 20.0629 20.1648 20.1648 21.1742 21.1742 21.4389 21.4389 22.5230 22.5230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0464 0.1838 ( 1669 PWs) bands (ev): -41.0148 -41.0148 -40.8336 -40.8336 -16.9265 -16.9265 -16.5291 -16.5291 -14.5864 -14.5864 -14.3423 -14.3423 -14.0430 -14.0430 -13.9380 -13.9380 8.0606 8.0606 12.4497 12.4497 15.0198 15.0198 16.2527 16.2527 16.4817 16.4817 16.7036 16.7036 17.7563 17.7563 18.8227 18.8227 20.1263 20.1263 20.2007 20.2007 21.2689 21.2689 21.5589 21.5589 22.3210 22.3210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0464 0.3676 ( 1661 PWs) bands (ev): -40.9836 -40.9836 -40.8443 -40.8443 -16.9083 -16.9083 -16.6068 -16.6068 -14.5603 -14.5603 -14.3479 -14.3479 -14.1448 -14.1448 -14.0009 -14.0009 8.7121 8.7121 12.9931 12.9931 13.9578 13.9578 15.9111 15.9111 16.6582 16.6582 16.9122 16.9122 17.4435 17.4435 17.5724 17.5724 20.4248 20.4248 20.5007 20.5007 21.5141 21.5141 22.0046 22.0046 22.3215 22.3215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3124 0.3124 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0464 0.5514 ( 1656 PWs) bands (ev): -40.9416 -40.9416 -40.8660 -40.8660 -16.8709 -16.8709 -16.7092 -16.7092 -14.5247 -14.5247 -14.3638 -14.3638 -14.2213 -14.2213 -14.0780 -14.0780 9.6902 9.6902 12.2428 12.2428 14.2029 14.2029 15.7153 15.7153 16.1203 16.1203 16.5077 16.5077 17.0990 17.0990 17.3363 17.3363 20.9894 20.9894 21.4419 21.4419 22.0393 22.0393 22.1364 22.1364 22.7353 22.7353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0464-0.7352 ( 1664 PWs) bands (ev): -40.8997 -40.8997 -40.8997 -40.8997 -16.8044 -16.8044 -16.8044 -16.8044 -14.4559 -14.4559 -14.4559 -14.4559 -14.1643 -14.1643 -14.1643 -14.1643 10.9008 10.9008 10.9008 10.9008 15.1785 15.1785 15.1785 15.1785 15.8836 15.8836 15.8836 15.8836 17.2236 17.2236 17.2236 17.2236 21.6626 21.6626 21.6626 21.6626 22.5200 22.5200 22.5200 22.5200 23.0538 23.0538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2906-0.0000 ( 1670 PWs) bands (ev): -40.9940 -40.9940 -40.8404 -40.8404 -16.9234 -16.9234 -16.5990 -16.5990 -14.5814 -14.5814 -14.3802 -14.3802 -14.1245 -14.1245 -13.9121 -13.9121 8.6103 8.6103 12.9147 12.9147 13.9508 13.9508 16.0189 16.0189 16.2905 16.2905 17.7640 17.7640 18.1482 18.1482 18.7361 18.7361 19.0834 19.0834 19.7684 19.7684 20.4466 20.4466 22.9189 22.9189 22.9766 22.9766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0838 0.0838 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2906 0.1838 ( 1667 PWs) bands (ev): -40.9841 -40.9841 -40.8419 -40.8419 -16.9199 -16.9199 -16.6208 -16.6208 -14.5772 -14.5772 -14.3826 -14.3826 -14.1587 -14.1587 -13.9445 -13.9445 8.7804 8.7804 13.0836 13.0836 14.1415 14.1415 15.5620 15.5620 16.1580 16.1580 17.3317 17.3317 17.7330 17.7330 18.2982 18.2982 19.3999 19.3999 20.2781 20.2781 21.1059 21.1059 22.9007 22.9007 23.2066 23.2066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2906 0.3676 ( 1656 PWs) bands (ev): -40.9573 -40.9573 -40.8480 -40.8480 -16.9084 -16.9084 -16.6807 -16.6807 -14.5704 -14.5704 -14.3687 -14.3687 -14.2520 -14.2520 -14.0207 -14.0207 9.2564 9.2564 13.0241 13.0241 14.4445 14.4445 15.0507 15.0507 16.3862 16.3862 16.5659 16.5659 17.0753 17.0753 17.4838 17.4838 20.3232 20.3232 21.0556 21.0556 21.8916 21.8916 22.5738 22.5738 23.9083 23.9083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2906 0.5514 ( 1648 PWs) bands (ev): -40.9220 -40.9220 -40.8627 -40.8627 -16.8832 -16.8832 -16.7606 -16.7606 -14.5538 -14.5538 -14.3763 -14.3763 -14.3089 -14.3089 -14.1106 -14.1106 9.9764 9.9764 12.0073 12.0073 14.8968 14.8968 15.4838 15.4838 15.8238 15.8238 16.2259 16.2259 16.9245 16.9245 17.1435 17.1435 21.2017 21.2017 22.0059 22.0059 22.3328 22.3328 22.3985 22.3985 24.3290 24.3290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2906-0.7352 ( 1642 PWs) bands (ev): -40.8880 -40.8880 -40.8880 -40.8880 -16.8348 -16.8348 -16.8335 -16.8335 -14.5241 -14.5241 -14.4474 -14.4474 -14.2568 -14.2568 -14.1752 -14.1752 10.8958 10.8958 10.9133 10.9133 15.3115 15.3115 15.3660 15.3660 15.8374 15.8374 15.8771 15.8771 17.0433 17.0433 17.0542 17.0542 21.8685 21.8685 21.9019 21.9019 22.6953 22.6953 22.7021 22.7021 24.5094 24.5096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4822-0.0000 ( 1653 PWs) bands (ev): -40.9661 -40.9661 -40.8518 -40.8518 -16.9107 -16.9107 -16.6798 -16.6798 -14.5737 -14.5737 -14.4166 -14.4166 -14.1767 -14.1767 -13.9280 -13.9280 9.2029 9.2029 12.9112 12.9112 14.0183 14.0183 15.7429 15.7429 15.8823 15.8823 17.9592 17.9592 18.0432 18.0432 18.7167 18.7167 18.8375 18.8375 19.5555 19.5555 21.1089 21.1089 22.3689 22.3689 22.9981 22.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4822 0.1838 ( 1656 PWs) bands (ev): -40.9577 -40.9577 -40.8519 -40.8519 -16.9093 -16.9093 -16.6963 -16.6963 -14.5794 -14.5794 -14.4087 -14.4087 -14.2124 -14.2124 -13.9609 -13.9609 9.3100 9.3100 13.1939 13.1939 13.9434 13.9434 15.1317 15.1317 16.3195 16.3195 17.1655 17.1655 17.6303 17.6303 18.2572 18.2572 19.8489 19.8489 19.9550 19.9550 21.3522 21.3522 22.6500 22.6500 23.4908 23.4908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4822 0.3676 ( 1655 PWs) bands (ev): -40.9352 -40.9352 -40.8541 -40.8541 -16.9045 -16.9045 -16.7421 -16.7421 -14.5888 -14.5888 -14.3820 -14.3820 -14.3015 -14.3015 -14.0417 -14.0417 9.6217 9.6217 12.9108 12.9108 14.0811 14.0811 15.2552 15.2552 16.2774 16.2774 16.5039 16.5039 17.0530 17.0530 17.6484 17.6484 20.7929 20.7929 21.0245 21.0245 21.8369 21.8369 22.8126 22.8126 24.7551 24.7551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4822 0.5514 ( 1651 PWs) bands (ev): -40.9064 -40.9064 -40.8623 -40.8623 -16.8908 -16.8908 -16.8031 -16.8031 -14.5779 -14.5779 -14.4241 -14.4241 -14.3144 -14.3144 -14.1390 -14.1390 10.1297 10.1297 11.7940 11.7940 14.8666 14.8666 15.3272 15.3272 15.8553 15.8553 16.1098 16.1098 17.2759 17.2759 17.4071 17.4071 21.8391 21.8391 21.9206 21.9206 22.3427 22.3427 22.6608 22.6608 25.3990 25.3990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4822-0.7352 ( 1634 PWs) bands (ev): -40.8798 -40.8798 -40.8798 -40.8798 -16.8616 -16.8616 -16.8536 -16.8536 -14.5428 -14.5428 -14.4973 -14.4973 -14.2531 -14.2531 -14.2171 -14.2171 10.8466 10.8466 10.8487 10.8487 15.1671 15.1671 15.1712 15.1712 15.8864 15.8864 15.8963 15.8963 17.4378 17.4378 17.4552 17.4552 22.3168 22.3168 22.3350 22.3350 22.6594 22.6594 22.6772 22.6772 25.3046 25.3046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6739-0.0000 ( 1653 PWs) bands (ev): -40.9355 -40.9355 -40.8761 -40.8761 -16.8681 -16.8681 -16.7522 -16.7522 -14.5389 -14.5389 -14.4477 -14.4477 -14.1730 -14.1730 -13.9766 -13.9766 9.4557 9.4557 13.0881 13.0881 14.7927 14.7927 15.2854 15.2854 15.3647 15.3647 17.3856 17.3856 17.9735 17.9735 18.8085 18.8085 19.0399 19.0399 19.4071 19.4071 21.7260 21.7260 22.4347 22.4347 22.6121 22.6121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6739 0.1838 ( 1656 PWs) bands (ev): -40.9291 -40.9291 -40.8742 -40.8742 -16.8708 -16.8708 -16.7647 -16.7647 -14.5661 -14.5661 -14.4265 -14.4265 -14.2067 -14.2067 -14.0017 -14.0017 9.5560 9.5560 13.3412 13.3412 14.1564 14.1564 15.1140 15.1140 16.0593 16.0593 16.7633 16.7633 17.9538 17.9538 18.0314 18.0314 19.2128 19.2128 20.4818 20.4818 21.7578 21.7578 22.4903 22.4903 23.1935 23.1935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6739 0.3676 ( 1657 PWs) bands (ev): -40.9125 -40.9125 -40.8703 -40.8703 -16.8782 -16.8782 -16.7984 -16.7984 -14.6065 -14.6065 -14.4014 -14.4014 -14.2802 -14.2802 -14.0614 -14.0614 9.8475 9.8475 12.9130 12.9130 13.8938 13.8938 15.5284 15.5284 16.1796 16.1796 16.5528 16.5528 16.9628 16.9628 17.6317 17.6317 20.2369 20.2369 21.6285 21.6285 21.9585 21.9585 22.5169 22.5169 24.2689 24.2689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6739 0.5514 ( 1652 PWs) bands (ev): -40.8925 -40.8925 -40.8697 -40.8697 -16.8841 -16.8841 -16.8402 -16.8402 -14.6261 -14.6261 -14.4233 -14.4233 -14.3151 -14.3151 -14.1222 -14.1222 10.3148 10.3148 11.8239 11.8239 14.3300 14.3300 15.2001 15.2001 15.9238 15.9238 16.1511 16.1511 17.6332 17.6332 17.7371 17.7371 21.3669 21.3669 22.2202 22.2202 22.4026 22.4026 22.5042 22.5042 25.0331 25.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6739-0.7352 ( 1660 PWs) bands (ev): -40.8770 -40.8770 -40.8770 -40.8770 -16.8800 -16.8800 -16.8661 -16.8661 -14.6271 -14.6271 -14.4525 -14.4525 -14.3116 -14.3116 -14.1491 -14.1491 10.9506 10.9506 10.9754 10.9754 14.6951 14.6951 14.7238 14.7238 15.8514 15.8514 15.8842 15.8842 18.0400 18.0400 18.0874 18.0874 22.1611 22.1611 22.1960 22.1960 22.5585 22.5585 22.5681 22.5681 25.3309 25.3334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8655-0.0000 ( 1650 PWs) bands (ev): -40.9206 -40.9206 -40.8977 -40.8977 -16.8239 -16.8239 -16.7673 -16.7673 -14.5097 -14.5097 -14.4153 -14.4153 -14.1527 -14.1527 -14.0259 -14.0259 9.2916 9.2916 13.6898 13.6898 14.2585 14.2585 15.2629 15.2629 16.1464 16.1464 16.4153 16.4153 18.0044 18.0044 18.2762 18.2762 19.5076 19.5076 20.3381 20.3381 21.6665 21.6665 21.9591 21.9591 22.1081 22.1081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.8655 0.1838 ( 1653 PWs) bands (ev): -40.9155 -40.9155 -40.8944 -40.8944 -16.8296 -16.8296 -16.7801 -16.7801 -14.5458 -14.5458 -14.3975 -14.3975 -14.1835 -14.1835 -14.0373 -14.0373 9.4322 9.4322 13.6892 13.6892 14.2866 14.2866 15.1906 15.1906 16.0838 16.0838 16.2376 16.2376 17.5505 17.5505 18.3438 18.3438 19.1446 19.1446 20.9788 20.9788 21.6008 21.6008 22.1199 22.1199 22.7299 22.7299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8655 0.3676 ( 1656 PWs) bands (ev): -40.9028 -40.9028 -40.8866 -40.8866 -16.8461 -16.8461 -16.8127 -16.8127 -14.6044 -14.6044 -14.3896 -14.3896 -14.2464 -14.2464 -14.0620 -14.0620 9.8306 9.8306 13.0426 13.0426 14.2826 14.2826 15.2576 15.2576 16.1289 16.1289 16.2311 16.2311 17.3598 17.3598 17.4241 17.4241 19.5992 19.5992 21.5764 21.5764 22.0041 22.0041 22.3799 22.3799 23.5807 23.5807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8655 0.5514 ( 1660 PWs) bands (ev): -40.8889 -40.8889 -40.8801 -40.8801 -16.8673 -16.8673 -16.8475 -16.8475 -14.6455 -14.6455 -14.4151 -14.4151 -14.2882 -14.2882 -14.0807 -14.0807 10.4354 10.4354 12.0861 12.0861 14.1803 14.1803 14.6945 14.6945 16.0936 16.0936 16.4962 16.4962 17.4420 17.4420 17.7879 17.7879 20.3626 20.3626 21.7479 21.7479 22.2379 22.2379 22.7275 22.7275 24.2496 24.2496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9776 0.9776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.8655-0.7352 ( 1658 PWs) bands (ev): -40.8802 -40.8802 -40.8802 -40.8802 -16.8778 -16.8778 -16.8622 -16.8622 -14.6585 -14.6585 -14.4340 -14.4340 -14.2999 -14.2999 -14.0864 -14.0864 11.1753 11.1753 11.2205 11.2205 14.2554 14.2554 14.2844 14.2844 16.1172 16.1172 16.1630 16.1630 18.0343 18.0343 18.0665 18.0665 21.2797 21.2797 21.2964 21.2964 22.5104 22.5104 22.5263 22.5263 24.7587 24.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4761 0.0000 ( 1653 PWs) bands (ev): -40.9554 -40.9554 -40.8790 -40.8790 -16.8407 -16.8407 -16.6819 -16.6819 -14.4898 -14.4898 -14.3522 -14.3522 -14.1467 -14.1467 -14.0231 -14.0231 8.9407 8.9407 12.8626 12.8626 14.9148 14.9148 15.6878 15.6878 15.8090 15.8090 16.7015 16.7015 17.5913 17.5913 18.8476 18.8476 20.0926 20.0926 20.4538 20.4538 21.2002 21.2002 21.7983 21.7983 22.0394 22.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0511 0.0511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4761 0.1838 ( 1652 PWs) bands (ev): -40.9482 -40.9482 -40.8776 -40.8776 -16.8460 -16.8460 -16.7001 -16.7001 -14.5175 -14.5175 -14.3509 -14.3509 -14.1735 -14.1735 -14.0257 -14.0257 9.1044 9.1044 13.0815 13.0815 14.9632 14.9632 15.2472 15.2472 15.8691 15.8691 16.5450 16.5450 17.3388 17.3388 18.6545 18.6545 19.8078 19.8078 20.2290 20.2290 21.7914 21.7914 21.8812 21.8812 22.4793 22.4793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4761 0.3676 ( 1663 PWs) bands (ev): -40.9300 -40.9300 -40.8757 -40.8757 -16.8588 -16.8588 -16.7487 -16.7487 -14.5740 -14.5740 -14.3707 -14.3707 -14.2164 -14.2164 -14.0335 -14.0335 9.5703 9.5703 13.2805 13.2805 14.1727 14.1727 15.1394 15.1394 16.1054 16.1054 16.5841 16.5841 17.0424 17.0424 17.9723 17.9723 19.3857 19.3857 20.8317 20.8317 21.7520 21.7520 22.3624 22.3624 23.0775 23.0775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4761 0.5514 ( 1650 PWs) bands (ev): -40.9071 -40.9071 -40.8775 -40.8775 -16.8674 -16.8674 -16.8079 -16.8079 -14.6186 -14.6186 -14.4223 -14.4223 -14.2264 -14.2264 -14.0430 -14.0430 10.2889 10.2889 12.3189 12.3189 14.2521 14.2521 14.6818 14.6818 16.3963 16.3963 16.6996 16.6996 17.3060 17.3060 17.6184 17.6184 19.5378 19.5378 21.0811 21.0811 21.8676 21.8676 22.6617 22.6617 23.3447 23.3447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4761-0.7352 ( 1650 PWs) bands (ev): -40.8880 -40.8880 -40.8880 -40.8880 -16.8588 -16.8588 -16.8465 -16.8465 -14.6334 -14.6334 -14.4498 -14.4498 -14.2242 -14.2242 -14.0475 -14.0475 11.1961 11.1961 11.2448 11.2448 14.3818 14.3818 14.4047 14.4047 16.5196 16.5196 16.5817 16.5817 17.6093 17.6093 17.6114 17.6114 20.2713 20.2713 20.2779 20.2779 22.5209 22.5209 22.5293 22.5293 23.8186 23.8186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2844 0.0000 ( 1660 PWs) bands (ev): -40.9892 -40.9892 -40.8612 -40.8612 -16.8634 -16.8634 -16.5944 -16.5944 -14.4910 -14.4910 -14.3326 -14.3326 -14.0899 -14.0899 -13.9951 -13.9951 8.4758 8.4758 12.2566 12.2566 15.2115 15.2115 15.9027 15.9027 16.3020 16.3020 16.4472 16.4472 17.7874 17.7874 19.3147 19.3147 20.2396 20.2396 20.3792 20.3792 20.8802 20.8802 21.7284 21.7284 22.9948 22.9948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9280 0.9280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2844 0.1838 ( 1659 PWs) bands (ev): -40.9800 -40.9800 -40.8620 -40.8620 -16.8665 -16.8665 -16.6186 -16.6186 -14.5055 -14.5055 -14.3376 -14.3376 -14.1282 -14.1282 -13.9908 -13.9908 8.6618 8.6618 12.5354 12.5354 14.9609 14.9609 15.8304 15.8304 16.0773 16.0773 16.3797 16.3797 18.2289 18.2289 18.7791 18.7791 19.2649 19.2649 20.7401 20.7401 21.0866 21.0866 21.9406 21.9406 22.7215 22.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2844 0.3676 ( 1654 PWs) bands (ev): -40.9561 -40.9561 -40.8652 -40.8652 -16.8717 -16.8717 -16.6835 -16.6835 -14.5420 -14.5420 -14.3629 -14.3629 -14.1799 -14.1799 -13.9987 -13.9987 9.1870 9.1870 13.2702 13.2702 13.6677 13.6677 15.9150 15.9150 16.2849 16.2849 16.5590 16.5590 17.4018 17.4018 18.2448 18.2448 19.3252 19.3252 20.7313 20.7313 21.3989 21.3989 21.8490 21.8490 22.4540 22.4540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2844 0.5514 ( 1653 PWs) bands (ev): -40.9250 -40.9250 -40.8756 -40.8756 -16.8663 -16.8663 -16.7652 -16.7652 -14.5687 -14.5687 -14.4312 -14.4312 -14.1687 -14.1687 -14.0259 -14.0259 9.9875 9.9875 12.2554 12.2554 14.2478 14.2478 15.5182 15.5182 16.5940 16.5940 16.6668 16.6668 16.9747 16.9747 17.6635 17.6635 19.5894 19.5894 20.9521 20.9521 21.4238 21.4238 22.0690 22.0690 22.4383 22.4383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2844-0.7352 ( 1646 PWs) bands (ev): -40.8959 -40.8959 -40.8959 -40.8959 -16.8353 -16.8353 -16.8294 -16.8294 -14.5714 -14.5714 -14.4729 -14.4729 -14.1445 -14.1445 -14.0484 -14.0484 11.0040 11.0040 11.0326 11.0326 15.0455 15.0455 15.0661 15.0661 16.4088 16.4088 16.4433 16.4433 17.3661 17.3661 17.3788 17.3788 20.0621 20.0621 20.0964 20.0964 22.3072 22.3072 22.3301 22.3301 22.8030 22.8031 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0927-0.0000 ( 1664 PWs) bands (ev): -41.0090 -41.0090 -40.8479 -40.8479 -16.8896 -16.8896 -16.5427 -16.5427 -14.5302 -14.5302 -14.3251 -14.3251 -14.0341 -14.0341 -13.9692 -13.9692 8.1325 8.1325 12.1085 12.1085 15.3402 15.3402 16.1899 16.1899 16.3930 16.3930 16.5688 16.5688 17.6886 17.6886 19.9326 19.9326 19.9904 19.9904 20.1193 20.1193 20.9130 20.9130 21.7041 21.7041 23.0557 23.0557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0927 0.1838 ( 1662 PWs) bands (ev): -40.9986 -40.9986 -40.8498 -40.8498 -16.8895 -16.8895 -16.5699 -16.5699 -14.5320 -14.5320 -14.3320 -14.3320 -14.0844 -14.0844 -13.9657 -13.9657 8.3403 8.3403 12.3840 12.3840 14.9289 14.9289 16.2612 16.2612 16.3355 16.3355 16.3391 16.3391 18.0866 18.0866 19.2330 19.2330 19.6343 19.6343 20.0005 20.0005 21.1041 21.1041 21.9848 21.9848 22.5441 22.5441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0927 0.3676 ( 1650 PWs) bands (ev): -40.9708 -40.9708 -40.8568 -40.8568 -16.8858 -16.8858 -16.6431 -16.6431 -14.5420 -14.5420 -14.3484 -14.3484 -14.1656 -14.1656 -13.9846 -13.9846 8.9250 8.9250 13.1326 13.1326 13.6474 13.6474 16.1695 16.1695 16.4501 16.4501 16.6029 16.6029 17.8763 17.8763 18.0144 18.0144 19.5204 19.5204 20.4930 20.4930 21.3127 21.3127 21.8934 21.8934 22.1810 22.1810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0927 0.5514 ( 1652 PWs) bands (ev): -40.9348 -40.9348 -40.8725 -40.8725 -16.8673 -16.8673 -16.7371 -16.7371 -14.5418 -14.5418 -14.4175 -14.4175 -14.1648 -14.1648 -14.0329 -14.0329 9.8058 9.8058 12.2136 12.2136 14.2115 14.2115 16.0384 16.0384 16.2610 16.2610 16.8049 16.8049 16.8691 16.8691 17.5559 17.5559 19.9582 19.9582 21.2903 21.2903 21.6372 21.6372 21.7708 21.7708 22.0422 22.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0927-0.7352 ( 1650 PWs) bands (ev): -40.8994 -40.8994 -40.8994 -40.8994 -16.8187 -16.8187 -16.8187 -16.8187 -14.5002 -14.5002 -14.5002 -14.5002 -14.1009 -14.1009 -14.1009 -14.1009 10.9165 10.9165 10.9165 10.9165 15.3640 15.3640 15.3640 15.3640 16.2029 16.2029 16.2029 16.2029 17.1473 17.1473 17.1473 17.1473 20.7599 20.7599 20.7599 20.7599 22.0286 22.0286 22.0286 22.0286 22.6159 22.6159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0989-0.0000 ( 1673 PWs) bands (ev): -41.0103 -41.0103 -40.8402 -40.8402 -16.9130 -16.9130 -16.5451 -16.5451 -14.5659 -14.5659 -14.3453 -14.3453 -14.0534 -14.0534 -13.9331 -13.9331 8.1679 8.1679 12.3746 12.3746 14.9846 14.9846 15.8882 15.8882 16.4989 16.4989 17.0610 17.0610 18.1537 18.1537 19.0023 19.0023 19.6463 19.6463 20.0360 20.0360 20.8175 20.8175 22.0726 22.0726 23.4742 23.4742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0989 0.1838 ( 1667 PWs) bands (ev): -40.9995 -40.9995 -40.8424 -40.8424 -16.9102 -16.9102 -16.5711 -16.5711 -14.5614 -14.5614 -14.3517 -14.3517 -14.0924 -14.0924 -13.9525 -13.9525 8.3757 8.3757 12.6174 12.6174 14.9029 14.9029 15.6529 15.6529 16.3360 16.3360 16.9097 16.9097 18.2876 18.2876 18.4659 18.4659 19.0791 19.0791 20.7035 20.7035 21.2227 21.2227 21.9893 21.9893 22.7830 22.7830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0989 0.3676 ( 1665 PWs) bands (ev): -40.9712 -40.9712 -40.8503 -40.8503 -16.8996 -16.8996 -16.6420 -16.6420 -14.5566 -14.5566 -14.3516 -14.3516 -14.1891 -14.1891 -13.9992 -13.9992 8.9598 8.9598 13.1146 13.1146 13.9701 13.9701 15.6836 15.6836 16.4743 16.4743 16.7820 16.7820 17.2600 17.2600 17.7042 17.7042 19.8093 19.8093 21.2219 21.2219 21.4254 21.4254 22.1790 22.1790 22.5434 22.5434 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0989 0.5514 ( 1655 PWs) bands (ev): -40.9331 -40.9331 -40.8677 -40.8677 -16.8731 -16.8731 -16.7347 -16.7347 -14.5459 -14.5459 -14.3836 -14.3836 -14.2311 -14.2311 -14.0636 -14.0636 9.8385 9.8385 12.2131 12.2131 14.3659 14.3659 15.6143 15.6143 16.3183 16.3183 16.4049 16.4049 16.9129 16.9129 17.2825 17.2825 20.5887 20.5887 21.7017 21.7017 21.9051 21.9051 22.0726 22.0726 22.8627 22.8627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0989-0.7352 ( 1650 PWs) bands (ev): -40.8961 -40.8961 -40.8961 -40.8961 -16.8195 -16.8195 -16.8174 -16.8174 -14.5223 -14.5223 -14.4420 -14.4420 -14.1955 -14.1955 -14.1143 -14.1143 10.9331 10.9331 10.9538 10.9538 15.2024 15.2024 15.2244 15.2244 16.0052 16.0052 16.0284 16.0284 17.1193 17.1193 17.1289 17.1289 21.1965 21.1965 21.2352 21.2352 22.5887 22.5887 22.5921 22.5921 23.2097 23.2097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4358-0.0000 ( 1650 PWs) bands (ev): -40.9574 -40.9574 -40.8606 -40.8606 -16.8931 -16.8931 -16.6976 -16.6976 -14.5624 -14.5624 -14.4073 -14.4073 -14.1741 -14.1741 -13.9536 -13.9536 9.2305 9.2305 12.9723 12.9723 14.3449 14.3449 15.6114 15.6114 15.8678 15.8678 17.3189 17.3189 17.7615 17.7615 18.5823 18.5823 19.5998 19.5998 19.7896 19.7896 21.2347 21.2347 22.4031 22.4031 22.4524 22.4524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4358 0.1838 ( 1660 PWs) bands (ev): -40.9499 -40.9499 -40.8600 -40.8600 -16.8936 -16.8936 -16.7132 -16.7132 -14.5749 -14.5749 -14.3947 -14.3947 -14.2135 -14.2135 -13.9792 -13.9792 9.3469 9.3469 13.1428 13.1428 14.3508 14.3508 15.1866 15.1866 16.1664 16.1664 16.7747 16.7747 17.4720 17.4720 18.1844 18.1844 20.0622 20.0622 20.1724 20.1724 21.5370 21.5370 22.5167 22.5167 22.9498 22.9498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4358 0.3676 ( 1659 PWs) bands (ev): -40.9292 -40.9292 -40.8602 -40.8602 -16.8940 -16.8940 -16.7562 -16.7562 -14.5956 -14.5956 -14.3685 -14.3685 -14.3032 -14.3032 -14.0434 -14.0434 9.6821 9.6821 12.8327 12.8327 14.4055 14.4055 15.4926 15.4926 15.8322 15.8322 16.3404 16.3404 17.1113 17.1113 17.5542 17.5542 20.7277 20.7277 20.9749 20.9749 22.1750 22.1750 22.5438 22.5438 24.1018 24.1018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4358 0.5514 ( 1650 PWs) bands (ev): -40.9031 -40.9031 -40.8656 -40.8656 -16.8872 -16.8872 -16.8128 -16.8128 -14.5923 -14.5923 -14.4425 -14.4425 -14.2886 -14.2886 -14.1243 -14.1243 10.2142 10.2142 11.8470 11.8470 14.8317 14.8317 15.2046 15.2046 15.7478 15.7478 16.1338 16.1338 17.3238 17.3238 17.4852 17.4852 21.4055 21.4055 21.9054 21.9054 22.3015 22.3015 22.8213 22.8213 25.0441 25.0441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4358-0.7352 ( 1654 PWs) bands (ev): -40.8802 -40.8802 -40.8802 -40.8802 -16.8619 -16.8619 -16.8609 -16.8609 -14.5601 -14.5601 -14.5174 -14.5174 -14.2350 -14.2350 -14.1888 -14.1888 10.9322 10.9322 10.9418 10.9418 14.9298 14.9298 14.9601 14.9601 15.8909 15.8909 15.9122 15.9122 17.6118 17.6118 17.6126 17.6126 21.9616 21.9616 21.9752 21.9752 22.7605 22.7605 22.7668 22.7668 25.1491 25.1491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6275-0.0000 ( 1656 PWs) bands (ev): -40.9354 -40.9354 -40.8763 -40.8763 -16.8675 -16.8675 -16.7529 -16.7529 -14.5461 -14.5461 -14.4387 -14.4387 -14.1733 -14.1733 -13.9781 -13.9781 9.4544 9.4544 13.0696 13.0696 14.8196 14.8196 15.3094 15.3094 15.5179 15.5179 17.0269 17.0269 17.7480 17.7480 18.5900 18.5900 19.5638 19.5638 19.8416 19.8416 21.7302 21.7302 22.1878 22.1878 22.4473 22.4473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6275 0.1838 ( 1655 PWs) bands (ev): -40.9291 -40.9291 -40.8741 -40.8741 -16.8704 -16.8704 -16.7651 -16.7651 -14.5707 -14.5707 -14.4187 -14.4187 -14.2100 -14.2100 -14.0016 -14.0016 9.5554 9.5554 13.2289 13.2289 14.3913 14.3913 15.1619 15.1619 16.0462 16.0462 16.5535 16.5535 17.6208 17.6208 18.0729 18.0729 19.6526 19.6526 20.6410 20.6410 21.7789 21.7789 22.4650 22.4650 22.8181 22.8181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6275 0.3676 ( 1654 PWs) bands (ev): -40.9124 -40.9124 -40.8703 -40.8703 -16.8782 -16.8782 -16.7983 -16.7983 -14.6068 -14.6068 -14.3982 -14.3982 -14.2842 -14.2842 -14.0602 -14.0602 9.8496 9.8496 12.7748 12.7748 14.2198 14.2198 15.5881 15.5881 15.8931 15.8931 16.4269 16.4269 17.0425 17.0425 17.5831 17.5831 20.4460 20.4460 21.6949 21.6949 21.9964 21.9964 22.4663 22.4663 23.9538 23.9538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0868 0.0868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.6275 0.5514 ( 1655 PWs) bands (ev): -40.8925 -40.8925 -40.8698 -40.8698 -16.8840 -16.8840 -16.8403 -16.8403 -14.6180 -14.6180 -14.4493 -14.4493 -14.2917 -14.2917 -14.1277 -14.1277 10.3197 10.3197 11.7944 11.7944 14.4895 14.4895 15.1247 15.1247 15.9026 15.9026 16.1150 16.1150 17.5933 17.5933 17.6909 17.6909 21.4896 21.4896 22.2164 22.2164 22.3705 22.3705 22.5899 22.5899 24.8702 24.8702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6275-0.7352 ( 1650 PWs) bands (ev): -40.8768 -40.8768 -40.8768 -40.8768 -16.8780 -16.8780 -16.8681 -16.8681 -14.6095 -14.6095 -14.4948 -14.4948 -14.2710 -14.2710 -14.1648 -14.1648 10.9539 10.9539 10.9714 10.9714 14.7011 14.7011 14.7213 14.7213 15.8813 15.8813 15.9041 15.9041 17.9783 17.9783 18.0116 18.0116 22.2072 22.2072 22.2286 22.2286 22.6053 22.6053 22.6074 22.6074 25.3403 25.3410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8191-0.0000 ( 1650 PWs) bands (ev): -40.9206 -40.9206 -40.8977 -40.8977 -16.8239 -16.8239 -16.7673 -16.7673 -14.5097 -14.5097 -14.4153 -14.4153 -14.1527 -14.1527 -14.0259 -14.0259 9.2916 9.2916 13.6898 13.6898 14.2585 14.2585 15.2629 15.2629 16.1464 16.1464 16.4153 16.4153 18.0044 18.0044 18.2762 18.2762 19.5076 19.5076 20.3381 20.3381 21.6665 21.6665 21.9591 21.9591 22.1081 22.1081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.8191 0.1838 ( 1653 PWs) bands (ev): -40.9155 -40.9155 -40.8944 -40.8944 -16.8296 -16.8296 -16.7801 -16.7801 -14.5458 -14.5458 -14.3975 -14.3975 -14.1835 -14.1835 -14.0373 -14.0373 9.4322 9.4322 13.6892 13.6892 14.2866 14.2866 15.1906 15.1906 16.0838 16.0838 16.2376 16.2376 17.5505 17.5505 18.3438 18.3438 19.1446 19.1446 20.9788 20.9788 21.6008 21.6008 22.1199 22.1199 22.7299 22.7299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8191 0.3676 ( 1656 PWs) bands (ev): -40.9028 -40.9028 -40.8866 -40.8866 -16.8461 -16.8461 -16.8127 -16.8127 -14.6044 -14.6044 -14.3896 -14.3896 -14.2464 -14.2464 -14.0620 -14.0620 9.8306 9.8306 13.0426 13.0426 14.2826 14.2826 15.2576 15.2576 16.1289 16.1289 16.2311 16.2311 17.3598 17.3598 17.4241 17.4241 19.5992 19.5992 21.5764 21.5764 22.0041 22.0041 22.3799 22.3799 23.5807 23.5807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8191 0.5514 ( 1660 PWs) bands (ev): -40.8889 -40.8889 -40.8801 -40.8801 -16.8673 -16.8673 -16.8475 -16.8475 -14.6455 -14.6455 -14.4151 -14.4151 -14.2882 -14.2882 -14.0807 -14.0807 10.4354 10.4354 12.0861 12.0861 14.1803 14.1803 14.6945 14.6945 16.0936 16.0936 16.4962 16.4962 17.4420 17.4420 17.7879 17.7879 20.3626 20.3626 21.7479 21.7479 22.2379 22.2379 22.7275 22.7275 24.2496 24.2496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9776 0.9776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.8191-0.7352 ( 1658 PWs) bands (ev): -40.8802 -40.8802 -40.8802 -40.8802 -16.8778 -16.8778 -16.8622 -16.8622 -14.6585 -14.6585 -14.4340 -14.4340 -14.2999 -14.2999 -14.0864 -14.0864 11.1753 11.1753 11.2205 11.2205 14.2554 14.2554 14.2844 14.2844 16.1172 16.1172 16.1630 16.1630 18.0343 18.0343 18.0665 18.0665 21.2797 21.2797 21.2964 21.2964 22.5104 22.5104 22.5263 22.5263 24.7587 24.7598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0108-0.0000 ( 1650 PWs) bands (ev): -40.9404 -40.9404 -40.8940 -40.8940 -16.8086 -16.8086 -16.7141 -16.7141 -14.4641 -14.4641 -14.3452 -14.3452 -14.1566 -14.1566 -14.0488 -14.0488 9.0115 9.0115 12.9503 12.9503 14.8993 14.8993 15.5943 15.5943 15.7623 15.7623 16.9186 16.9186 17.1070 17.1070 19.1107 19.1107 20.1815 20.1815 20.5936 20.5936 21.5212 21.5212 21.6131 21.6131 21.6795 21.6795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0108 0.1838 ( 1648 PWs) bands (ev): -40.9344 -40.9344 -40.8914 -40.8914 -16.8162 -16.8162 -16.7310 -16.7310 -14.5004 -14.5004 -14.3511 -14.3511 -14.1660 -14.1660 -14.0509 -14.0509 9.1750 9.1750 13.1760 13.1760 15.0010 15.0010 15.0424 15.0424 15.8553 15.8553 16.8201 16.8201 16.9298 16.9298 19.0953 19.0953 19.3326 19.3326 20.8910 20.8910 21.0150 21.0150 21.9228 21.9228 22.7864 22.7864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0108 0.3676 ( 1652 PWs) bands (ev): -40.9191 -40.9191 -40.8862 -40.8862 -16.8367 -16.8367 -16.7745 -16.7745 -14.5722 -14.5722 -14.3834 -14.3834 -14.1903 -14.1903 -14.0449 -14.0449 9.6423 9.6423 13.4006 13.4006 14.1268 14.1268 14.8370 14.8370 16.2978 16.2978 16.6656 16.6656 17.0042 17.0042 18.3136 18.3136 18.8375 18.8375 21.1658 21.1658 21.3770 21.3770 22.0340 22.0340 23.5520 23.5520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0108 0.5514 ( 1655 PWs) bands (ev): -40.9013 -40.9013 -40.8835 -40.8835 -16.8579 -16.8579 -16.8239 -16.8239 -14.6299 -14.6299 -14.4292 -14.4292 -14.2106 -14.2106 -14.0326 -14.0326 10.3656 10.3656 12.4117 12.4117 14.1309 14.1309 14.4295 14.4295 16.6432 16.6432 16.8497 16.8497 17.4746 17.4746 17.6803 17.6803 19.0821 19.0821 20.8076 20.8076 22.1026 22.1026 22.1786 22.1786 23.5556 23.5556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0108-0.7352 ( 1648 PWs) bands (ev): -40.8879 -40.8879 -40.8879 -40.8879 -16.8639 -16.8639 -16.8489 -16.8489 -14.6504 -14.6504 -14.4502 -14.4502 -14.2176 -14.2176 -14.0267 -14.0267 11.2753 11.2753 11.3330 11.3330 14.1860 14.1860 14.1999 14.1999 16.7671 16.7671 16.8422 16.8422 17.6763 17.6763 17.6900 17.6900 19.9224 19.9224 19.9234 19.9234 22.4096 22.4096 22.4196 22.4196 23.7323 23.7323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3308 0.0000 ( 1659 PWs) bands (ev): -40.9683 -40.9683 -40.8824 -40.8824 -16.8130 -16.8130 -16.6448 -16.6448 -14.4202 -14.4202 -14.3055 -14.3055 -14.1694 -14.1694 -14.0216 -14.0216 8.7238 8.7238 12.1691 12.1691 15.4112 15.4112 15.5408 15.5408 16.1801 16.1801 16.4924 16.4924 17.3468 17.3468 19.7502 19.7502 20.2320 20.2320 20.8510 20.8510 21.3427 21.3427 21.6778 21.6778 22.0993 22.0993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3308 0.1838 ( 1655 PWs) bands (ev): -40.9608 -40.9608 -40.8812 -40.8812 -16.8211 -16.8211 -16.6668 -16.6668 -14.4532 -14.4532 -14.3322 -14.3322 -14.1586 -14.1586 -14.0211 -14.0211 8.8917 8.8917 12.4589 12.4589 15.1159 15.1159 15.5758 15.5758 15.8079 15.8079 16.4939 16.4939 17.7801 17.7801 19.3616 19.3616 19.7311 19.7311 20.4466 20.4466 20.7338 20.7338 21.9460 21.9460 23.0788 23.0788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0833 0.0833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3308 0.3676 ( 1653 PWs) bands (ev): -40.9411 -40.9411 -40.8801 -40.8801 -16.8406 -16.8406 -16.7243 -16.7243 -14.5238 -14.5238 -14.3941 -14.3941 -14.1415 -14.1415 -14.0151 -14.0151 9.3696 9.3696 13.1664 13.1664 13.7448 13.7448 15.5784 15.5784 16.4333 16.4333 16.6813 16.6813 17.4067 17.4067 18.6138 18.6138 19.2350 19.2350 20.4025 20.4025 20.8475 20.8475 21.4085 21.4085 23.2159 23.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6993 0.6993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3308 0.5514 ( 1650 PWs) bands (ev): -40.9168 -40.9168 -40.8836 -40.8836 -16.8552 -16.8552 -16.7929 -16.7929 -14.5804 -14.5804 -14.4604 -14.4604 -14.1229 -14.1229 -14.0098 -14.0098 10.1090 10.1090 12.2601 12.2601 14.2036 14.2036 15.2974 15.2974 16.8526 16.8526 16.9072 16.9072 17.3737 17.3737 18.0709 18.0709 18.6867 18.6867 20.1897 20.1897 21.0671 21.0671 21.7265 21.7265 22.7947 22.7947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3308-0.7352 ( 1644 PWs) bands (ev): -40.8958 -40.8958 -40.8958 -40.8958 -16.8464 -16.8464 -16.8378 -16.8378 -14.5994 -14.5994 -14.4896 -14.4896 -14.1137 -14.1137 -14.0086 -14.0086 11.0610 11.0610 11.0956 11.0956 14.8801 14.8801 14.8956 14.8956 16.8154 16.8154 16.8521 16.8521 17.8515 17.8515 17.8975 17.8975 18.9668 18.9668 19.0298 19.0298 21.8215 21.8215 21.8530 21.8530 22.7986 22.7986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1391-0.0000 ( 1668 PWs) bands (ev): -40.9867 -40.9867 -40.8709 -40.8709 -16.8333 -16.8333 -16.5988 -16.5988 -14.4359 -14.4359 -14.3098 -14.3098 -14.1245 -14.1245 -14.0005 -14.0005 8.4885 8.4885 11.9510 11.9510 15.3998 15.3998 15.7109 15.7109 16.3719 16.3719 16.5140 16.5140 17.4920 17.4920 19.7911 19.7911 20.1241 20.1241 20.8420 20.8420 21.0938 21.0938 21.9246 21.9246 22.9554 22.9554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1391 0.1838 ( 1666 PWs) bands (ev): -40.9777 -40.9777 -40.8712 -40.8712 -16.8397 -16.8397 -16.6237 -16.6237 -14.4597 -14.4597 -14.3267 -14.3267 -14.1378 -14.1378 -13.9947 -13.9947 8.6669 8.6669 12.2450 12.2450 15.0248 15.0248 15.7739 15.7739 16.0464 16.0464 16.4495 16.4495 18.4514 18.4514 19.1866 19.1866 19.7663 19.7663 19.8871 19.8871 20.9243 20.9243 22.1879 22.1879 23.1307 23.1307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1391 0.3676 ( 1649 PWs) bands (ev): -40.9548 -40.9548 -40.8729 -40.8729 -16.8533 -16.8533 -16.6896 -16.6896 -14.5118 -14.5118 -14.3862 -14.3862 -14.1371 -14.1371 -13.9927 -13.9927 9.1710 9.1710 12.9637 12.9637 13.7245 13.7245 16.0300 16.0300 16.4456 16.4456 16.5609 16.5609 18.1014 18.1014 18.7137 18.7137 18.9160 18.9160 20.2243 20.2243 20.6421 20.6421 21.8591 21.8591 22.3210 22.3210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1391 0.5514 ( 1654 PWs) bands (ev): -40.9258 -40.9258 -40.8814 -40.8814 -16.8582 -16.8582 -16.7705 -16.7705 -14.5463 -14.5463 -14.4709 -14.4709 -14.0989 -14.0989 -14.0104 -14.0104 9.9410 9.9410 12.1334 12.1334 14.3033 14.3033 16.1564 16.1564 16.5319 16.5319 16.7873 16.7873 17.1441 17.1441 18.0041 18.0041 19.0540 19.0540 20.5376 20.5376 20.9202 20.9202 21.5132 21.5132 21.8837 21.8837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1391-0.7352 ( 1644 PWs) bands (ev): -40.8991 -40.8991 -40.8991 -40.8991 -16.8329 -16.8329 -16.8329 -16.8329 -14.5328 -14.5328 -14.5328 -14.5328 -14.0493 -14.0493 -14.0493 -14.0493 10.9371 10.9371 10.9371 10.9371 15.4583 15.4583 15.4583 15.4583 16.6310 16.6310 16.6310 16.6310 17.2856 17.2856 17.2856 17.2856 19.8661 19.8661 19.8661 19.8661 21.0643 21.0643 21.0643 21.0643 22.6535 22.6535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0525-0.0000 ( 1660 PWs) bands (ev): -40.9892 -40.9892 -40.8612 -40.8612 -16.8634 -16.8634 -16.5944 -16.5944 -14.4910 -14.4910 -14.3326 -14.3326 -14.0899 -14.0899 -13.9951 -13.9951 8.4758 8.4758 12.2566 12.2566 15.2115 15.2115 15.9027 15.9027 16.3020 16.3020 16.4472 16.4472 17.7874 17.7874 19.3147 19.3147 20.2396 20.2396 20.3792 20.3792 20.8802 20.8802 21.7284 21.7284 22.9948 22.9948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9280 0.9280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0525 0.1838 ( 1659 PWs) bands (ev): -40.9800 -40.9800 -40.8620 -40.8620 -16.8665 -16.8665 -16.6186 -16.6186 -14.5055 -14.5055 -14.3376 -14.3376 -14.1282 -14.1282 -13.9908 -13.9908 8.6618 8.6618 12.5354 12.5354 14.9609 14.9609 15.8304 15.8304 16.0773 16.0773 16.3797 16.3797 18.2289 18.2289 18.7791 18.7791 19.2649 19.2649 20.7401 20.7401 21.0866 21.0866 21.9406 21.9406 22.7215 22.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0525 0.3676 ( 1654 PWs) bands (ev): -40.9561 -40.9561 -40.8652 -40.8652 -16.8717 -16.8717 -16.6835 -16.6835 -14.5420 -14.5420 -14.3629 -14.3629 -14.1799 -14.1799 -13.9987 -13.9987 9.1870 9.1870 13.2702 13.2702 13.6677 13.6677 15.9150 15.9150 16.2849 16.2849 16.5590 16.5590 17.4018 17.4018 18.2448 18.2448 19.3252 19.3252 20.7313 20.7313 21.3989 21.3989 21.8490 21.8490 22.4540 22.4540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0525 0.5514 ( 1653 PWs) bands (ev): -40.9250 -40.9250 -40.8756 -40.8756 -16.8663 -16.8663 -16.7652 -16.7652 -14.5687 -14.5687 -14.4312 -14.4312 -14.1687 -14.1687 -14.0259 -14.0259 9.9875 9.9875 12.2554 12.2554 14.2478 14.2478 15.5182 15.5182 16.5940 16.5940 16.6668 16.6668 16.9747 16.9747 17.6635 17.6635 19.5894 19.5894 20.9521 20.9521 21.4238 21.4238 22.0690 22.0690 22.4383 22.4383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0525-0.7352 ( 1646 PWs) bands (ev): -40.8959 -40.8959 -40.8959 -40.8959 -16.8353 -16.8353 -16.8294 -16.8294 -14.5714 -14.5714 -14.4729 -14.4729 -14.1445 -14.1445 -14.0484 -14.0484 11.0040 11.0040 11.0326 11.0326 15.0455 15.0455 15.0661 15.0661 16.4088 16.4088 16.4433 16.4433 17.3661 17.3661 17.3788 17.3788 20.0621 20.0621 20.0964 20.0964 22.3072 22.3072 22.3301 22.3301 22.8030 22.8032 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2442-0.0000 ( 1662 PWs) bands (ev): -40.9777 -40.9777 -40.8568 -40.8568 -16.8888 -16.8888 -16.6338 -16.6338 -14.5406 -14.5406 -14.3667 -14.3667 -14.1332 -14.1332 -13.9645 -13.9645 8.7729 8.7729 12.7974 12.7974 14.5168 14.5168 15.9511 15.9511 16.0084 16.0084 16.9885 16.9885 18.2655 18.2655 18.4239 18.4239 19.8080 19.8080 19.9015 19.9015 20.7466 20.7466 22.3766 22.3766 22.6643 22.6643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2442 0.1838 ( 1663 PWs) bands (ev): -40.9691 -40.9691 -40.8569 -40.8569 -16.8893 -16.8893 -16.6542 -16.6542 -14.5507 -14.5507 -14.3628 -14.3628 -14.1715 -14.1715 -13.9803 -13.9803 8.9388 8.9388 13.0020 13.0020 14.6301 14.6301 15.4341 15.4341 16.1430 16.1430 16.6571 16.6571 17.6792 17.6792 18.4223 18.4223 19.5024 19.5024 20.2916 20.2916 21.5246 21.5246 22.4991 22.4991 22.6270 22.6270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2442 0.3676 ( 1659 PWs) bands (ev): -40.9459 -40.9459 -40.8596 -40.8596 -16.8887 -16.8887 -16.7097 -16.7097 -14.5749 -14.5749 -14.3511 -14.3511 -14.2564 -14.2564 -14.0207 -14.0207 9.4070 9.4070 13.1127 13.1127 14.2929 14.2929 15.4217 15.4217 16.0023 16.0023 16.5012 16.5012 17.0386 17.0386 17.7000 17.7000 19.9234 19.9234 20.8966 20.8966 22.1122 22.1122 22.3958 22.3958 23.1742 23.1742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2442 0.5514 ( 1646 PWs) bands (ev): -40.9157 -40.9157 -40.8688 -40.8688 -16.8780 -16.8780 -16.7816 -16.7816 -14.5890 -14.5890 -14.4023 -14.4023 -14.2660 -14.2660 -14.0724 -14.0724 10.1225 10.1225 12.1427 12.1427 14.5783 14.5783 15.2062 15.2062 15.9385 15.9385 16.4054 16.4054 17.1025 17.1025 17.3960 17.3960 20.3973 20.3973 21.7142 21.7142 21.8991 21.8991 22.6999 22.6999 23.6458 23.6458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7735 0.7735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2442-0.7352 ( 1644 PWs) bands (ev): -40.8880 -40.8880 -40.8880 -40.8880 -16.8462 -16.8462 -16.8406 -16.8406 -14.5862 -14.5862 -14.4485 -14.4485 -14.2404 -14.2404 -14.1039 -14.1039 11.0324 11.0324 11.0636 11.0636 14.8524 14.8524 14.8943 14.8943 16.0847 16.0847 16.1356 16.1356 17.3643 17.3643 17.3703 17.3703 21.0579 21.0579 21.0768 21.0768 22.6833 22.6833 22.6885 22.6885 24.1185 24.1186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5811 0.0000 ( 1666 PWs) bands (ev): -40.9358 -40.9358 -40.8763 -40.8763 -16.8668 -16.8668 -16.7538 -16.7538 -14.5524 -14.5524 -14.4309 -14.4309 -14.1735 -14.1735 -13.9798 -13.9798 9.4531 9.4531 13.0518 13.0518 14.8445 14.8445 15.3347 15.3347 15.7486 15.7486 16.6367 16.6367 17.5760 17.5760 18.5116 18.5116 19.9158 19.9158 20.3566 20.3566 21.6619 21.6619 21.7566 21.7566 22.4352 22.4352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9855 0.9855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5811 0.1838 ( 1648 PWs) bands (ev): -40.9290 -40.9290 -40.8739 -40.8739 -16.8699 -16.8699 -16.7655 -16.7655 -14.5749 -14.5749 -14.4109 -14.4109 -14.2135 -14.2135 -14.0014 -14.0014 9.5549 9.5549 13.1457 13.1457 14.6369 14.6369 15.1895 15.1895 16.1337 16.1337 16.2186 16.2186 17.4378 17.4378 18.0489 18.0489 20.0663 20.0663 20.8104 20.8104 21.8143 21.8143 22.3975 22.3975 22.4524 22.4524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5811 0.3676 ( 1654 PWs) bands (ev): -40.9124 -40.9124 -40.8703 -40.8703 -16.8783 -16.8783 -16.7982 -16.7982 -14.6073 -14.6073 -14.3948 -14.3948 -14.2884 -14.2884 -14.0590 -14.0590 9.8516 9.8516 12.6730 12.6730 14.6452 14.6452 15.3333 15.3333 15.9578 15.9578 16.1336 16.1336 17.1389 17.1389 17.5205 17.5205 20.6694 20.6694 21.7764 21.7764 22.0036 22.0036 22.4293 22.4293 23.6919 23.6919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5811 0.5514 ( 1652 PWs) bands (ev): -40.8923 -40.8923 -40.8699 -40.8699 -16.8839 -16.8839 -16.8404 -16.8404 -14.6083 -14.6083 -14.4721 -14.4721 -14.2723 -14.2723 -14.1339 -14.1339 10.3247 10.3247 11.7658 11.7658 14.8207 14.8207 14.8661 14.8661 15.9079 15.9079 16.0609 16.0609 17.5623 17.5623 17.6403 17.6403 21.6226 21.6226 22.2222 22.2222 22.3176 22.3176 22.6801 22.6801 24.7459 24.7459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5811-0.7352 ( 1660 PWs) bands (ev): -40.8770 -40.8770 -40.8770 -40.8770 -16.8731 -16.8731 -16.8731 -16.8731 -14.5608 -14.5608 -14.5608 -14.5608 -14.2093 -14.2093 -14.2093 -14.2093 10.9623 10.9623 10.9623 10.9623 14.7129 14.7129 14.7129 14.7129 15.9189 15.9189 15.9189 15.9189 17.9265 17.9265 17.9265 17.9265 22.2488 22.2488 22.2488 22.2488 22.6568 22.6568 22.6568 22.6568 25.3521 25.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3895 0.0000 ( 1657 PWs) bands (ev): -40.9416 -40.9416 -40.8768 -40.8768 -16.8616 -16.8616 -16.7295 -16.7295 -14.5379 -14.5379 -14.4046 -14.4046 -14.1653 -14.1653 -13.9933 -13.9933 9.2672 9.2672 13.2257 13.2257 14.5643 14.5643 15.4064 15.4064 15.9751 15.9751 16.6346 16.6346 17.9413 17.9413 18.2333 18.2333 19.7590 19.7590 20.3784 20.3784 21.5053 21.5053 21.7781 21.7781 22.2325 22.2325 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 1.0000 1.0000 0.9321 0.9321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3895 0.1838 ( 1656 PWs) bands (ev): -40.9350 -40.9350 -40.8749 -40.8749 -16.8651 -16.8651 -16.7435 -16.7435 -14.5615 -14.5615 -14.3891 -14.3891 -14.2032 -14.2032 -14.0095 -14.0095 9.3976 9.3976 13.2982 13.2982 14.6193 14.6193 15.2180 15.2180 16.0322 16.0322 16.3131 16.3131 17.5231 17.5231 18.0880 18.0880 19.8386 19.8386 20.5655 20.5655 21.8598 21.8598 22.2973 22.2973 22.4024 22.4024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3895 0.3676 ( 1659 PWs) bands (ev): -40.9178 -40.9178 -40.8717 -40.8717 -16.8738 -16.8738 -16.7814 -16.7814 -14.6017 -14.6017 -14.3762 -14.3762 -14.2767 -14.2767 -14.0512 -14.0512 9.7688 9.7688 12.8728 12.8728 14.6067 14.6067 15.3245 15.3245 15.8731 15.8731 16.1915 16.1915 17.2281 17.2281 17.4457 17.4457 20.2114 20.2114 21.1824 21.1824 22.1433 22.1433 22.7095 22.7095 23.4418 23.4418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3895 0.5514 ( 1660 PWs) bands (ev): -40.8970 -40.8970 -40.8721 -40.8721 -16.8795 -16.8795 -16.8293 -16.8293 -14.6225 -14.6225 -14.4336 -14.4336 -14.2817 -14.2817 -14.0994 -14.0994 10.3409 10.3409 11.9594 11.9594 14.5911 14.5911 14.8181 14.8181 15.9453 15.9453 16.2799 16.2799 17.3940 17.3940 17.6379 17.6379 20.8341 20.8341 21.9346 21.9346 22.0167 22.0167 23.0402 23.0402 24.3480 24.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3895-0.7352 ( 1658 PWs) bands (ev): -40.8802 -40.8802 -40.8802 -40.8802 -16.8708 -16.8708 -16.8621 -16.8621 -14.6227 -14.6227 -14.4748 -14.4748 -14.2668 -14.2668 -14.1239 -14.1239 11.0659 11.0659 11.0947 11.0947 14.5415 14.5415 14.5775 14.5775 16.0033 16.0033 16.0433 16.0433 17.8455 17.8455 17.8644 17.8644 21.5736 21.5736 21.5753 21.5753 22.6646 22.6646 22.6707 22.6707 24.9004 24.9004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1978 0.0000 ( 1653 PWs) bands (ev): -40.9554 -40.9554 -40.8790 -40.8790 -16.8407 -16.8407 -16.6819 -16.6819 -14.4898 -14.4898 -14.3522 -14.3522 -14.1467 -14.1467 -14.0231 -14.0231 8.9407 8.9407 12.8626 12.8626 14.9148 14.9148 15.6878 15.6878 15.8090 15.8090 16.7015 16.7015 17.5913 17.5913 18.8476 18.8476 20.0926 20.0926 20.4538 20.4538 21.2002 21.2002 21.7983 21.7983 22.0394 22.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0511 0.0511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1978 0.1838 ( 1652 PWs) bands (ev): -40.9482 -40.9482 -40.8776 -40.8776 -16.8460 -16.8460 -16.7001 -16.7001 -14.5175 -14.5175 -14.3509 -14.3509 -14.1735 -14.1735 -14.0257 -14.0257 9.1044 9.1044 13.0815 13.0815 14.9632 14.9632 15.2472 15.2472 15.8691 15.8691 16.5450 16.5450 17.3388 17.3388 18.6545 18.6545 19.8078 19.8078 20.2290 20.2290 21.7914 21.7914 21.8812 21.8812 22.4793 22.4793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1978 0.3676 ( 1663 PWs) bands (ev): -40.9300 -40.9300 -40.8757 -40.8757 -16.8588 -16.8588 -16.7487 -16.7487 -14.5740 -14.5740 -14.3707 -14.3707 -14.2164 -14.2164 -14.0335 -14.0335 9.5703 9.5703 13.2805 13.2805 14.1727 14.1727 15.1394 15.1394 16.1054 16.1054 16.5841 16.5841 17.0424 17.0424 17.9723 17.9723 19.3857 19.3857 20.8317 20.8317 21.7520 21.7520 22.3624 22.3624 23.0775 23.0775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1978 0.5514 ( 1650 PWs) bands (ev): -40.9071 -40.9071 -40.8775 -40.8775 -16.8674 -16.8674 -16.8079 -16.8079 -14.6186 -14.6186 -14.4223 -14.4223 -14.2264 -14.2264 -14.0430 -14.0430 10.2889 10.2889 12.3189 12.3189 14.2521 14.2521 14.6818 14.6818 16.3963 16.3963 16.6996 16.6996 17.3060 17.3060 17.6184 17.6184 19.5378 19.5378 21.0811 21.0811 21.8676 21.8676 22.6617 22.6617 23.3447 23.3447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1978-0.7352 ( 1650 PWs) bands (ev): -40.8880 -40.8880 -40.8880 -40.8880 -16.8588 -16.8588 -16.8465 -16.8465 -14.6334 -14.6334 -14.4498 -14.4498 -14.2242 -14.2242 -14.0475 -14.0475 11.1961 11.1961 11.2448 11.2448 14.3818 14.3818 14.4047 14.4047 16.5196 16.5196 16.5817 16.5817 17.6093 17.6093 17.6114 17.6114 20.2713 20.2713 20.2779 20.2779 22.5209 22.5209 22.5293 22.5293 23.8186 23.8186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0062 0.0000 ( 1659 PWs) bands (ev): -40.9683 -40.9683 -40.8824 -40.8824 -16.8130 -16.8130 -16.6448 -16.6448 -14.4202 -14.4202 -14.3055 -14.3055 -14.1694 -14.1694 -14.0216 -14.0216 8.7238 8.7238 12.1691 12.1691 15.4112 15.4112 15.5408 15.5408 16.1801 16.1801 16.4924 16.4924 17.3468 17.3468 19.7502 19.7502 20.2320 20.2320 20.8510 20.8510 21.3427 21.3427 21.6778 21.6778 22.0993 22.0993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0062 0.1838 ( 1655 PWs) bands (ev): -40.9608 -40.9608 -40.8812 -40.8812 -16.8211 -16.8211 -16.6668 -16.6668 -14.4532 -14.4532 -14.3322 -14.3322 -14.1586 -14.1586 -14.0211 -14.0211 8.8917 8.8917 12.4589 12.4589 15.1159 15.1159 15.5758 15.5758 15.8079 15.8079 16.4939 16.4939 17.7801 17.7801 19.3616 19.3616 19.7311 19.7311 20.4466 20.4466 20.7338 20.7338 21.9460 21.9460 23.0788 23.0788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0833 0.0833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0062 0.3676 ( 1653 PWs) bands (ev): -40.9411 -40.9411 -40.8801 -40.8801 -16.8406 -16.8406 -16.7243 -16.7243 -14.5238 -14.5238 -14.3941 -14.3941 -14.1415 -14.1415 -14.0151 -14.0151 9.3696 9.3696 13.1664 13.1664 13.7448 13.7448 15.5784 15.5784 16.4333 16.4333 16.6813 16.6813 17.4067 17.4067 18.6138 18.6138 19.2350 19.2350 20.4025 20.4025 20.8475 20.8475 21.4085 21.4085 23.2159 23.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6993 0.6993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0062 0.5514 ( 1650 PWs) bands (ev): -40.9168 -40.9168 -40.8836 -40.8836 -16.8552 -16.8552 -16.7929 -16.7929 -14.5804 -14.5804 -14.4604 -14.4604 -14.1229 -14.1229 -14.0098 -14.0098 10.1090 10.1090 12.2601 12.2601 14.2036 14.2036 15.2974 15.2974 16.8526 16.8526 16.9072 16.9072 17.3737 17.3737 18.0709 18.0709 18.6867 18.6867 20.1897 20.1897 21.0671 21.0671 21.7265 21.7265 22.7947 22.7947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0062-0.7352 ( 1644 PWs) bands (ev): -40.8958 -40.8958 -40.8958 -40.8958 -16.8464 -16.8464 -16.8378 -16.8378 -14.5994 -14.5994 -14.4896 -14.4896 -14.1137 -14.1137 -14.0086 -14.0086 11.0610 11.0610 11.0956 11.0956 14.8801 14.8801 14.8956 14.8956 16.8154 16.8154 16.8521 16.8521 17.8515 17.8515 17.8975 17.8975 18.9668 18.9668 19.0298 19.0298 21.8215 21.8215 21.8530 21.8530 22.7986 22.7987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.3477 0.0000 ( 1672 PWs) bands (ev): -40.9738 -40.9738 -40.8841 -40.8841 -16.8000 -16.8000 -16.6321 -16.6321 -14.3822 -14.3822 -14.2633 -14.2633 -14.2243 -14.2243 -14.0060 -14.0060 8.6587 8.6587 11.8628 11.8628 15.2802 15.2802 15.7129 15.7129 16.3659 16.3659 16.4907 16.4907 17.3098 17.3098 19.7375 19.7375 20.1712 20.1712 21.2690 21.2690 21.7183 21.7183 21.9806 21.9806 22.1050 22.1050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3477 0.1838 ( 1654 PWs) bands (ev): -40.9660 -40.9660 -40.8827 -40.8827 -16.8094 -16.8094 -16.6554 -16.6554 -14.4143 -14.4143 -14.3334 -14.3334 -14.1658 -14.1658 -14.0071 -14.0071 8.8220 8.8220 12.1586 12.1586 15.2326 15.2326 15.4153 15.4153 15.9404 15.9404 16.5055 16.5055 18.5187 18.5187 19.0218 19.0218 19.9965 19.9965 20.1099 20.1099 20.6856 20.6856 22.1722 22.1722 23.6932 23.6932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.3477 0.3676 ( 1660 PWs) bands (ev): -40.9460 -40.9460 -40.8822 -40.8822 -16.8324 -16.8324 -16.7164 -16.7164 -14.4878 -14.4878 -14.4177 -14.4177 -14.1107 -14.1107 -14.0065 -14.0065 9.2865 9.2865 12.8094 12.8094 13.8873 13.8873 15.7487 15.7487 16.4371 16.4371 16.8378 16.8378 17.9172 17.9172 18.8563 18.8563 19.4373 19.4373 19.8691 19.8691 20.1271 20.1271 21.6110 21.6110 23.0035 23.0036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3477 0.5514 ( 1648 PWs) bands (ev): -40.9207 -40.9207 -40.8863 -40.8863 -16.8502 -16.8502 -16.7883 -16.7883 -14.5417 -14.5417 -14.4964 -14.4964 -14.0652 -14.0652 -14.0105 -14.0105 10.0049 10.0049 12.0824 12.0824 14.3817 14.3817 15.9932 15.9932 16.8505 16.8505 16.9557 16.9557 17.1581 17.1581 18.3243 18.3243 18.6768 18.6768 20.0439 20.0439 20.5617 20.5617 21.3058 21.3058 22.0616 22.0616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.3477-0.7352 ( 1636 PWs) bands (ev): -40.8989 -40.8989 -40.8989 -40.8989 -16.8387 -16.8387 -16.8387 -16.8387 -14.5443 -14.5443 -14.5443 -14.5443 -14.0299 -14.0299 -14.0299 -14.0299 10.9471 10.9471 10.9471 10.9471 15.4616 15.4616 15.4616 15.4616 16.8742 16.8742 16.8742 16.8742 17.4423 17.4423 17.4423 17.4423 19.4528 19.4528 19.4528 19.4528 20.6231 20.6231 20.6231 20.6231 22.6725 22.6725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 20.4140 ev ! total energy = -291.90300090 Ry Harris-Foulkes estimate = -291.90300087 Ry estimated scf accuracy < 8.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -34.22054919 Ry hartree contribution = 39.13805313 Ry xc contribution = -45.09338126 Ry ewald contribution = -251.72702710 Ry smearing contrib. (-TS) = -0.00009648 Ry convergence has been achieved in 10 iterations Writing output data file BMo.save init_run : 13.98s CPU 32.44s WALL ( 1 calls) electrons : 221.22s CPU 226.61s WALL ( 1 calls) Called by init_run: wfcinit : 7.74s CPU 8.36s WALL ( 1 calls) potinit : 0.40s CPU 2.49s WALL ( 1 calls) Called by electrons: c_bands : 194.41s CPU 196.57s WALL ( 10 calls) sum_band : 24.89s CPU 26.05s WALL ( 10 calls) v_of_rho : 0.24s CPU 1.08s WALL ( 11 calls) v_h : 0.04s CPU 0.07s WALL ( 11 calls) v_xc : 0.20s CPU 0.56s WALL ( 11 calls) newd : 1.11s CPU 1.63s WALL ( 11 calls) mix_rho : 0.45s CPU 1.38s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.39s WALL ( 3570 calls) cegterg : 188.08s CPU 189.73s WALL ( 1700 calls) Called by sum_band: sum_band:bec : 2.59s CPU 3.33s WALL ( 1700 calls) addusdens : 0.24s CPU 0.34s WALL ( 10 calls) Called by *egterg: h_psi : 107.90s CPU 110.88s WALL ( 6221 calls) s_psi : 10.29s CPU 10.53s WALL ( 6221 calls) g_psi : 0.09s CPU 0.15s WALL ( 4351 calls) cdiaghg : 45.23s CPU 45.05s WALL ( 6051 calls) cegterg:over : 13.15s CPU 11.84s WALL ( 4351 calls) cegterg:upda : 0.60s CPU 1.54s WALL ( 4351 calls) cegterg:last : 0.34s CPU 0.79s WALL ( 1700 calls) Called by h_psi: h_psi:vloc : 88.47s CPU 91.01s WALL ( 6221 calls) h_psi:vnl : 19.36s CPU 19.68s WALL ( 6221 calls) add_vuspsi : 5.50s CPU 7.60s WALL ( 6221 calls) General routines calbec : 18.71s CPU 16.20s WALL ( 7921 calls) fft : 0.72s CPU 1.86s WALL ( 325 calls) ffts : 0.04s CPU 0.06s WALL ( 84 calls) fftw : 99.33s CPU 101.66s WALL ( 875196 calls) interpolate : 0.08s CPU 0.13s WALL ( 84 calls) Parallel routines fft_scatter : 61.66s CPU 64.69s WALL ( 875605 calls) PWSCF : 4m 8.55s CPU 5m11.76s WALL This run was terminated on: 6: 6:48 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=