Program PWSCF v.5.1.1 starts on 9Oct2015 at 16:36:47 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 65 18 5 2003 282 51 Max 66 19 6 2008 298 56 Sum 3165 869 287 96277 13911 2573 bravais-lattice index = 14 lattice parameter (alat) = 9.9464 a.u. unit-cell volume = 353.7885 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 639.0000 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)= 9.946444 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.774837 celldm(5)= 0.774837 celldm(6)= 0.774837 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.774837 0.632162 0.000000 ) a(3) = ( 0.774837 0.275981 0.568738 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.225694 -0.767608 ) b(2) = ( 0.000000 1.581874 -0.767608 ) b(3) = ( 0.000000 0.000000 1.758280 ) PseudoPot. # 1 for Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 260 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 0.2197850), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.4395699), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.6593549), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.8791398), wk = 0.0019531 k( 6) = ( 0.0000000 0.1977342 -0.0959510), wk = 0.0039062 k( 7) = ( 0.0000000 0.1977342 0.1238339), wk = 0.0039062 k( 8) = ( 0.0000000 0.1977342 0.3436189), wk = 0.0039062 k( 9) = ( 0.0000000 0.1977342 0.5634038), wk = 0.0039062 k( 10) = ( 0.0000000 0.1977342 -0.9750909), wk = 0.0039062 k( 11) = ( 0.0000000 0.1977342 -0.7553059), wk = 0.0039062 k( 12) = ( 0.0000000 0.1977342 -0.5355210), wk = 0.0039062 k( 13) = ( 0.0000000 0.1977342 -0.3157360), wk = 0.0039062 k( 14) = ( 0.0000000 0.3954685 -0.1919021), wk = 0.0039062 k( 15) = ( 0.0000000 0.3954685 0.0278829), wk = 0.0039062 k( 16) = ( 0.0000000 0.3954685 0.2476678), wk = 0.0039062 k( 17) = ( 0.0000000 0.3954685 0.4674528), wk = 0.0039062 k( 18) = ( 0.0000000 0.3954685 -1.0710419), wk = 0.0039062 k( 19) = ( 0.0000000 0.3954685 -0.8512569), wk = 0.0039062 k( 20) = ( 0.0000000 0.3954685 -0.6314720), wk = 0.0039062 k( 21) = ( 0.0000000 0.3954685 -0.4116870), wk = 0.0039062 k( 22) = ( 0.0000000 0.5932027 -0.2878531), wk = 0.0039062 k( 23) = ( 0.0000000 0.5932027 -0.0680682), wk = 0.0039062 k( 24) = ( 0.0000000 0.5932027 0.1517168), wk = 0.0039062 k( 25) = ( 0.0000000 0.5932027 0.3715017), wk = 0.0039062 k( 26) = ( 0.0000000 0.5932027 -1.1669929), wk = 0.0039062 k( 27) = ( 0.0000000 0.5932027 -0.9472080), wk = 0.0039062 k( 28) = ( 0.0000000 0.5932027 -0.7274230), wk = 0.0039062 k( 29) = ( 0.0000000 0.5932027 -0.5076381), wk = 0.0039062 k( 30) = ( 0.0000000 -0.7909369 0.3838042), wk = 0.0019531 k( 31) = ( 0.0000000 -0.7909369 0.6035891), wk = 0.0039062 k( 32) = ( 0.0000000 -0.7909369 0.8233741), wk = 0.0039062 k( 33) = ( 0.0000000 -0.7909369 1.0431590), wk = 0.0039062 k( 34) = ( 0.0000000 -0.7909369 -0.4953357), wk = 0.0019531 k( 35) = ( 0.1250000 -0.1532117 -0.0959510), wk = 0.0039062 k( 36) = ( 0.1250000 -0.1532117 0.1238339), wk = 0.0039062 k( 37) = ( 0.1250000 -0.1532117 0.3436189), wk = 0.0039062 k( 38) = ( 0.1250000 -0.1532117 0.5634038), wk = 0.0039062 k( 39) = ( 0.1250000 -0.1532117 -0.9750909), wk = 0.0039062 k( 40) = ( 0.1250000 -0.1532117 -0.7553059), wk = 0.0039062 k( 41) = ( 0.1250000 -0.1532117 -0.5355210), wk = 0.0039062 k( 42) = ( 0.1250000 -0.1532117 -0.3157360), wk = 0.0039062 k( 43) = ( 0.1250000 0.0445225 -0.1919021), wk = 0.0039062 k( 44) = ( 0.1250000 0.0445225 0.0278829), wk = 0.0039062 k( 45) = ( 0.1250000 0.0445225 0.2476678), wk = 0.0039062 k( 46) = ( 0.1250000 0.0445225 0.4674528), wk = 0.0039062 k( 47) = ( 0.1250000 0.0445225 -1.0710419), wk = 0.0039062 k( 48) = ( 0.1250000 0.0445225 -0.8512569), wk = 0.0039062 k( 49) = ( 0.1250000 0.0445225 -0.6314720), wk = 0.0039062 k( 50) = ( 0.1250000 0.0445225 -0.4116870), wk = 0.0039062 k( 51) = ( 0.1250000 0.2422568 -0.2878531), wk = 0.0039062 k( 52) = ( 0.1250000 0.2422568 -0.0680682), wk = 0.0039062 k( 53) = ( 0.1250000 0.2422568 0.1517168), wk = 0.0039062 k( 54) = ( 0.1250000 0.2422568 0.3715017), wk = 0.0039062 k( 55) = ( 0.1250000 0.2422568 -1.1669929), wk = 0.0039062 k( 56) = ( 0.1250000 0.2422568 -0.9472080), wk = 0.0039062 k( 57) = ( 0.1250000 0.2422568 -0.7274230), wk = 0.0039062 k( 58) = ( 0.1250000 0.2422568 -0.5076381), wk = 0.0039062 k( 59) = ( 0.1250000 0.4399910 -0.3838042), wk = 0.0039062 k( 60) = ( 0.1250000 0.4399910 -0.1640192), wk = 0.0039062 k( 61) = ( 0.1250000 0.4399910 0.0557658), wk = 0.0039062 k( 62) = ( 0.1250000 0.4399910 0.2755507), wk = 0.0039062 k( 63) = ( 0.1250000 0.4399910 -1.2629440), wk = 0.0039062 k( 64) = ( 0.1250000 0.4399910 -1.0431590), wk = 0.0039062 k( 65) = ( 0.1250000 0.4399910 -0.8233741), wk = 0.0039062 k( 66) = ( 0.1250000 0.4399910 -0.6035891), wk = 0.0039062 k( 67) = ( 0.1250000 -0.9441486 0.2878531), wk = 0.0039062 k( 68) = ( 0.1250000 -0.9441486 0.5076381), wk = 0.0039062 k( 69) = ( 0.1250000 -0.9441486 0.7274230), wk = 0.0039062 k( 70) = ( 0.1250000 -0.9441486 0.9472080), wk = 0.0039062 k( 71) = ( 0.1250000 -0.9441486 -0.5912867), wk = 0.0039062 k( 72) = ( 0.1250000 -0.9441486 -0.3715017), wk = 0.0039062 k( 73) = ( 0.1250000 -0.9441486 -0.1517168), wk = 0.0039062 k( 74) = ( 0.1250000 -0.9441486 0.0680682), wk = 0.0039062 k( 75) = ( 0.1250000 -0.7464144 0.1919021), wk = 0.0039062 k( 76) = ( 0.1250000 -0.7464144 0.4116870), wk = 0.0039062 k( 77) = ( 0.1250000 -0.7464144 0.6314720), wk = 0.0039062 k( 78) = ( 0.1250000 -0.7464144 0.8512569), wk = 0.0039062 k( 79) = ( 0.1250000 -0.7464144 -0.6872377), wk = 0.0039062 k( 80) = ( 0.1250000 -0.7464144 -0.4674528), wk = 0.0039062 k( 81) = ( 0.1250000 -0.7464144 -0.2476678), wk = 0.0039062 k( 82) = ( 0.1250000 -0.7464144 -0.0278829), wk = 0.0039062 k( 83) = ( 0.1250000 -0.5486802 0.0959510), wk = 0.0039062 k( 84) = ( 0.1250000 -0.5486802 0.3157360), wk = 0.0039062 k( 85) = ( 0.1250000 -0.5486802 0.5355210), wk = 0.0039062 k( 86) = ( 0.1250000 -0.5486802 0.7553059), wk = 0.0039062 k( 87) = ( 0.1250000 -0.5486802 -0.7831888), wk = 0.0039062 k( 88) = ( 0.1250000 -0.5486802 -0.5634038), wk = 0.0039062 k( 89) = ( 0.1250000 -0.5486802 -0.3436189), wk = 0.0039062 k( 90) = ( 0.1250000 -0.5486802 -0.1238339), wk = 0.0039062 k( 91) = ( 0.1250000 -0.3509459 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.3509459 0.2197850), wk = 0.0039062 k( 93) = ( 0.1250000 -0.3509459 0.4395699), wk = 0.0039062 k( 94) = ( 0.1250000 -0.3509459 0.6593549), wk = 0.0039062 k( 95) = ( 0.1250000 -0.3509459 -0.8791398), wk = 0.0039062 k( 96) = ( 0.1250000 -0.3509459 -0.6593549), wk = 0.0039062 k( 97) = ( 0.1250000 -0.3509459 -0.4395699), wk = 0.0039062 k( 98) = ( 0.1250000 -0.3509459 -0.2197850), wk = 0.0039062 k( 99) = ( 0.2500000 -0.3064234 -0.1919021), wk = 0.0039062 k( 100) = ( 0.2500000 -0.3064234 0.0278829), wk = 0.0039062 k( 101) = ( 0.2500000 -0.3064234 0.2476678), wk = 0.0039062 k( 102) = ( 0.2500000 -0.3064234 0.4674528), wk = 0.0039062 k( 103) = ( 0.2500000 -0.3064234 -1.0710419), wk = 0.0039062 k( 104) = ( 0.2500000 -0.3064234 -0.8512569), wk = 0.0039062 k( 105) = ( 0.2500000 -0.3064234 -0.6314720), wk = 0.0039062 k( 106) = ( 0.2500000 -0.3064234 -0.4116870), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1086892 -0.2878531), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1086892 -0.0680682), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1086892 0.1517168), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1086892 0.3715017), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1086892 -1.1669929), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1086892 -0.9472080), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1086892 -0.7274230), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1086892 -0.5076381), wk = 0.0039062 k( 115) = ( 0.2500000 0.0890451 -0.3838042), wk = 0.0039062 k( 116) = ( 0.2500000 0.0890451 -0.1640192), wk = 0.0039062 k( 117) = ( 0.2500000 0.0890451 0.0557658), wk = 0.0039062 k( 118) = ( 0.2500000 0.0890451 0.2755507), wk = 0.0039062 k( 119) = ( 0.2500000 0.0890451 -1.2629440), wk = 0.0039062 k( 120) = ( 0.2500000 0.0890451 -1.0431590), wk = 0.0039062 k( 121) = ( 0.2500000 0.0890451 -0.8233741), wk = 0.0039062 k( 122) = ( 0.2500000 0.0890451 -0.6035891), wk = 0.0039062 k( 123) = ( 0.2500000 0.2867793 -0.4797552), wk = 0.0039062 k( 124) = ( 0.2500000 0.2867793 -0.2599702), wk = 0.0039062 k( 125) = ( 0.2500000 0.2867793 -0.0401853), wk = 0.0039062 k( 126) = ( 0.2500000 0.2867793 0.1795997), wk = 0.0039062 k( 127) = ( 0.2500000 0.2867793 -1.3588950), wk = 0.0039062 k( 128) = ( 0.2500000 0.2867793 -1.1391101), wk = 0.0039062 k( 129) = ( 0.2500000 0.2867793 -0.9193251), wk = 0.0039062 k( 130) = ( 0.2500000 0.2867793 -0.6995402), wk = 0.0039062 k( 131) = ( 0.2500000 -1.0973603 0.1919021), wk = 0.0039062 k( 132) = ( 0.2500000 -1.0973603 0.4116870), wk = 0.0039062 k( 133) = ( 0.2500000 -1.0973603 0.6314720), wk = 0.0039062 k( 134) = ( 0.2500000 -1.0973603 0.8512569), wk = 0.0039062 k( 135) = ( 0.2500000 -1.0973603 -0.6872377), wk = 0.0039062 k( 136) = ( 0.2500000 -1.0973603 -0.4674528), wk = 0.0039062 k( 137) = ( 0.2500000 -1.0973603 -0.2476678), wk = 0.0039062 k( 138) = ( 0.2500000 -1.0973603 -0.0278829), wk = 0.0039062 k( 139) = ( 0.2500000 -0.8996261 0.0959510), wk = 0.0039062 k( 140) = ( 0.2500000 -0.8996261 0.3157360), wk = 0.0039062 k( 141) = ( 0.2500000 -0.8996261 0.5355210), wk = 0.0039062 k( 142) = ( 0.2500000 -0.8996261 0.7553059), wk = 0.0039062 k( 143) = ( 0.2500000 -0.8996261 -0.7831888), wk = 0.0039062 k( 144) = ( 0.2500000 -0.8996261 -0.5634038), wk = 0.0039062 k( 145) = ( 0.2500000 -0.8996261 -0.3436189), wk = 0.0039062 k( 146) = ( 0.2500000 -0.8996261 -0.1238339), wk = 0.0039062 k( 147) = ( 0.2500000 -0.7018919 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.7018919 0.2197850), wk = 0.0039062 k( 149) = ( 0.2500000 -0.7018919 0.4395699), wk = 0.0039062 k( 150) = ( 0.2500000 -0.7018919 0.6593549), wk = 0.0039062 k( 151) = ( 0.2500000 -0.7018919 -0.8791398), wk = 0.0039062 k( 152) = ( 0.2500000 -0.7018919 -0.6593549), wk = 0.0039062 k( 153) = ( 0.2500000 -0.7018919 -0.4395699), wk = 0.0039062 k( 154) = ( 0.2500000 -0.7018919 -0.2197850), wk = 0.0039062 k( 155) = ( 0.2500000 -0.5041576 -0.0959510), wk = 0.0039062 k( 156) = ( 0.2500000 -0.5041576 0.1238339), wk = 0.0039062 k( 157) = ( 0.2500000 -0.5041576 0.3436189), wk = 0.0039062 k( 158) = ( 0.2500000 -0.5041576 0.5634038), wk = 0.0039062 k( 159) = ( 0.2500000 -0.5041576 -0.9750909), wk = 0.0039062 k( 160) = ( 0.2500000 -0.5041576 -0.7553059), wk = 0.0039062 k( 161) = ( 0.2500000 -0.5041576 -0.5355210), wk = 0.0039062 k( 162) = ( 0.2500000 -0.5041576 -0.3157360), wk = 0.0039062 k( 163) = ( 0.3750000 -0.4596351 -0.2878531), wk = 0.0039062 k( 164) = ( 0.3750000 -0.4596351 -0.0680682), wk = 0.0039062 k( 165) = ( 0.3750000 -0.4596351 0.1517168), wk = 0.0039062 k( 166) = ( 0.3750000 -0.4596351 0.3715017), wk = 0.0039062 k( 167) = ( 0.3750000 -0.4596351 -1.1669929), wk = 0.0039062 k( 168) = ( 0.3750000 -0.4596351 -0.9472080), wk = 0.0039062 k( 169) = ( 0.3750000 -0.4596351 -0.7274230), wk = 0.0039062 k( 170) = ( 0.3750000 -0.4596351 -0.5076381), wk = 0.0039062 k( 171) = ( 0.3750000 -0.2619009 -0.3838042), wk = 0.0039062 k( 172) = ( 0.3750000 -0.2619009 -0.1640192), wk = 0.0039062 k( 173) = ( 0.3750000 -0.2619009 0.0557658), wk = 0.0039062 k( 174) = ( 0.3750000 -0.2619009 0.2755507), wk = 0.0039062 k( 175) = ( 0.3750000 -0.2619009 -1.2629440), wk = 0.0039062 k( 176) = ( 0.3750000 -0.2619009 -1.0431590), wk = 0.0039062 k( 177) = ( 0.3750000 -0.2619009 -0.8233741), wk = 0.0039062 k( 178) = ( 0.3750000 -0.2619009 -0.6035891), wk = 0.0039062 k( 179) = ( 0.3750000 -0.0641666 -0.4797552), wk = 0.0039062 k( 180) = ( 0.3750000 -0.0641666 -0.2599702), wk = 0.0039062 k( 181) = ( 0.3750000 -0.0641666 -0.0401853), wk = 0.0039062 k( 182) = ( 0.3750000 -0.0641666 0.1795997), wk = 0.0039062 k( 183) = ( 0.3750000 -0.0641666 -1.3588950), wk = 0.0039062 k( 184) = ( 0.3750000 -0.0641666 -1.1391101), wk = 0.0039062 k( 185) = ( 0.3750000 -0.0641666 -0.9193251), wk = 0.0039062 k( 186) = ( 0.3750000 -0.0641666 -0.6995402), wk = 0.0039062 k( 187) = ( 0.3750000 0.1335676 -0.5757062), wk = 0.0039062 k( 188) = ( 0.3750000 0.1335676 -0.3559213), wk = 0.0039062 k( 189) = ( 0.3750000 0.1335676 -0.1361363), wk = 0.0039062 k( 190) = ( 0.3750000 0.1335676 0.0836486), wk = 0.0039062 k( 191) = ( 0.3750000 0.1335676 -1.4548461), wk = 0.0039062 k( 192) = ( 0.3750000 0.1335676 -1.2350611), wk = 0.0039062 k( 193) = ( 0.3750000 0.1335676 -1.0152762), wk = 0.0039062 k( 194) = ( 0.3750000 0.1335676 -0.7954912), wk = 0.0039062 k( 195) = ( 0.3750000 -1.2505720 0.0959510), wk = 0.0039062 k( 196) = ( 0.3750000 -1.2505720 0.3157360), wk = 0.0039062 k( 197) = ( 0.3750000 -1.2505720 0.5355210), wk = 0.0039062 k( 198) = ( 0.3750000 -1.2505720 0.7553059), wk = 0.0039062 k( 199) = ( 0.3750000 -1.2505720 -0.7831888), wk = 0.0039062 k( 200) = ( 0.3750000 -1.2505720 -0.5634038), wk = 0.0039062 k( 201) = ( 0.3750000 -1.2505720 -0.3436189), wk = 0.0039062 k( 202) = ( 0.3750000 -1.2505720 -0.1238339), wk = 0.0039062 k( 203) = ( 0.3750000 -1.0528378 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.0528378 0.2197850), wk = 0.0039062 k( 205) = ( 0.3750000 -1.0528378 0.4395699), wk = 0.0039062 k( 206) = ( 0.3750000 -1.0528378 0.6593549), wk = 0.0039062 k( 207) = ( 0.3750000 -1.0528378 -0.8791398), wk = 0.0039062 k( 208) = ( 0.3750000 -1.0528378 -0.6593549), wk = 0.0039062 k( 209) = ( 0.3750000 -1.0528378 -0.4395699), wk = 0.0039062 k( 210) = ( 0.3750000 -1.0528378 -0.2197850), wk = 0.0039062 k( 211) = ( 0.3750000 -0.8551036 -0.0959510), wk = 0.0039062 k( 212) = ( 0.3750000 -0.8551036 0.1238339), wk = 0.0039062 k( 213) = ( 0.3750000 -0.8551036 0.3436189), wk = 0.0039062 k( 214) = ( 0.3750000 -0.8551036 0.5634038), wk = 0.0039062 k( 215) = ( 0.3750000 -0.8551036 -0.9750909), wk = 0.0039062 k( 216) = ( 0.3750000 -0.8551036 -0.7553059), wk = 0.0039062 k( 217) = ( 0.3750000 -0.8551036 -0.5355210), wk = 0.0039062 k( 218) = ( 0.3750000 -0.8551036 -0.3157360), wk = 0.0039062 k( 219) = ( 0.3750000 -0.6573693 -0.1919021), wk = 0.0039062 k( 220) = ( 0.3750000 -0.6573693 0.0278829), wk = 0.0039062 k( 221) = ( 0.3750000 -0.6573693 0.2476678), wk = 0.0039062 k( 222) = ( 0.3750000 -0.6573693 0.4674528), wk = 0.0039062 k( 223) = ( 0.3750000 -0.6573693 -1.0710419), wk = 0.0039062 k( 224) = ( 0.3750000 -0.6573693 -0.8512569), wk = 0.0039062 k( 225) = ( 0.3750000 -0.6573693 -0.6314720), wk = 0.0039062 k( 226) = ( 0.3750000 -0.6573693 -0.4116870), wk = 0.0039062 k( 227) = ( -0.5000000 0.6128468 0.3838042), wk = 0.0019531 k( 228) = ( -0.5000000 0.6128468 0.6035891), wk = 0.0039062 k( 229) = ( -0.5000000 0.6128468 0.8233741), wk = 0.0039062 k( 230) = ( -0.5000000 0.6128468 1.0431590), wk = 0.0039062 k( 231) = ( -0.5000000 0.6128468 -0.4953357), wk = 0.0019531 k( 232) = ( -0.5000000 0.8105810 0.2878531), wk = 0.0039062 k( 233) = ( -0.5000000 0.8105810 0.5076381), wk = 0.0039062 k( 234) = ( -0.5000000 0.8105810 0.7274230), wk = 0.0039062 k( 235) = ( -0.5000000 0.8105810 0.9472080), wk = 0.0039062 k( 236) = ( -0.5000000 0.8105810 -0.5912867), wk = 0.0039062 k( 237) = ( -0.5000000 0.8105810 -0.3715017), wk = 0.0039062 k( 238) = ( -0.5000000 0.8105810 -0.1517168), wk = 0.0039062 k( 239) = ( -0.5000000 0.8105810 0.0680682), wk = 0.0039062 k( 240) = ( -0.5000000 1.0083153 0.1919021), wk = 0.0039062 k( 241) = ( -0.5000000 1.0083153 0.4116870), wk = 0.0039062 k( 242) = ( -0.5000000 1.0083153 0.6314720), wk = 0.0039062 k( 243) = ( -0.5000000 1.0083153 0.8512569), wk = 0.0039062 k( 244) = ( -0.5000000 1.0083153 -0.6872377), wk = 0.0039062 k( 245) = ( -0.5000000 1.0083153 -0.4674528), wk = 0.0039062 k( 246) = ( -0.5000000 1.0083153 -0.2476678), wk = 0.0039062 k( 247) = ( -0.5000000 1.0083153 -0.0278829), wk = 0.0039062 k( 248) = ( -0.5000000 1.2060495 0.0959510), wk = 0.0039062 k( 249) = ( -0.5000000 1.2060495 0.3157360), wk = 0.0039062 k( 250) = ( -0.5000000 1.2060495 0.5355210), wk = 0.0039062 k( 251) = ( -0.5000000 1.2060495 0.7553059), wk = 0.0039062 k( 252) = ( -0.5000000 1.2060495 -0.7831888), wk = 0.0039062 k( 253) = ( -0.5000000 1.2060495 -0.5634038), wk = 0.0039062 k( 254) = ( -0.5000000 1.2060495 -0.3436189), wk = 0.0039062 k( 255) = ( -0.5000000 1.2060495 -0.1238339), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1780901 0.7676083), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1780901 0.9873933), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1780901 1.2071782), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1780901 1.4269632), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1780901 -0.1115315), 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 = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0039062 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0039062 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0039062 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0039062 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0039062 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0039062 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0039062 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0039062 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0039062 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0039062 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0039062 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0039062 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 35) = ( 0.1250000 -0.0000000 0.0000000), wk = 0.0039062 k( 36) = ( 0.1250000 -0.0000000 0.1250000), wk = 0.0039062 k( 37) = ( 0.1250000 -0.0000000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 -0.0000000 0.3750000), wk = 0.0039062 k( 39) = ( 0.1250000 -0.0000000 -0.5000000), wk = 0.0039062 k( 40) = ( 0.1250000 -0.0000000 -0.3750000), wk = 0.0039062 k( 41) = ( 0.1250000 -0.0000000 -0.2500000), wk = 0.0039062 k( 42) = ( 0.1250000 -0.0000000 -0.1250000), wk = 0.0039062 k( 43) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0039062 k( 44) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 45) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0039062 k( 46) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 47) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 48) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0039062 k( 49) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0039062 k( 50) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 51) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0039062 k( 53) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0039062 k( 54) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0039062 k( 55) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0039062 k( 57) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0039062 k( 58) = ( 0.1250000 0.2500000 -0.1250000), wk = 0.0039062 k( 59) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0039062 k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 61) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062 k( 62) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0039062 k( 63) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 64) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0039062 k( 65) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062 k( 66) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0039062 k( 67) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0039062 k( 68) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0039062 k( 69) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0039062 k( 70) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0039062 k( 71) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 72) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0039062 k( 73) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0039062 k( 74) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0039062 k( 75) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0039062 k( 76) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 77) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0039062 k( 78) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0039062 k( 79) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2500000 -0.3750000), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2500000 -0.1250000), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 99) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0039062 k( 100) = ( 0.2500000 -0.0000000 0.1250000), wk = 0.0039062 k( 101) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0039062 k( 102) = ( 0.2500000 -0.0000000 0.3750000), wk = 0.0039062 k( 103) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0039062 k( 104) = ( 0.2500000 -0.0000000 -0.3750000), wk = 0.0039062 k( 105) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0039062 k( 106) = ( 0.2500000 -0.0000000 -0.1250000), wk = 0.0039062 k( 107) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0039062 k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 111) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 112) = ( 0.2500000 0.1250000 -0.3750000), wk = 0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 129) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0039062 k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 131) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0039062 k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0039062 k( 145) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0039062 k( 146) = ( 0.2500000 -0.3750000 -0.1250000), wk = 0.0039062 k( 147) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0039062 k( 149) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 150) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0039062 k( 151) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 152) = ( 0.2500000 -0.2500000 -0.3750000), wk = 0.0039062 k( 153) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0039062 k( 154) = ( 0.2500000 -0.2500000 -0.1250000), wk = 0.0039062 k( 155) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0039062 k( 156) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0039062 k( 157) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0039062 k( 158) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0039062 k( 159) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062 k( 160) = ( 0.2500000 -0.1250000 -0.3750000), wk = 0.0039062 k( 161) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0039062 k( 162) = ( 0.2500000 -0.1250000 -0.1250000), wk = 0.0039062 k( 163) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0039062 k( 164) = ( 0.3750000 -0.0000000 0.1250000), wk = 0.0039062 k( 165) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0039062 k( 166) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0039062 k( 167) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0039062 k( 168) = ( 0.3750000 -0.0000000 -0.3750000), wk = 0.0039062 k( 169) = ( 0.3750000 -0.0000000 -0.2500000), wk = 0.0039062 k( 170) = ( 0.3750000 -0.0000000 -0.1250000), wk = 0.0039062 k( 171) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0039062 k( 172) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0039062 k( 173) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 174) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 175) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 176) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0039062 k( 177) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0039062 k( 178) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0039062 k( 179) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0039062 k( 180) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0039062 k( 181) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0039062 k( 182) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0039062 k( 183) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 184) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0039062 k( 185) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0039062 k( 186) = ( 0.3750000 0.2500000 -0.1250000), wk = 0.0039062 k( 187) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0039062 k( 188) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 189) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0039062 k( 190) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 191) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 192) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 193) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0039062 k( 194) = ( 0.3750000 0.3750000 -0.1250000), wk = 0.0039062 k( 195) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0039062 k( 196) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0039062 k( 197) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062 k( 198) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062 k( 199) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 200) = ( 0.3750000 -0.5000000 -0.3750000), wk = 0.0039062 k( 201) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0039062 k( 202) = ( 0.3750000 -0.5000000 -0.1250000), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0039062 k( 211) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 96277 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 13911 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 86, 34) NL pseudopotentials 0.05 Mb ( 43, 76) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 2008) G-vector shells 0.01 Mb ( 1675) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 86, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.08 Mb ( 76, 2, 34) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 25.99608, renormalised to 26.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 80.5 secs per-process dynamical memory: 58.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 118.7 secs total energy = -153.45572404 Ry Harris-Foulkes estimate = -153.81108838 Ry estimated scf accuracy < 0.90762263 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-03, avg # of iterations = 2.0 total cpu time spent up to now is 143.8 secs total energy = -153.47689736 Ry Harris-Foulkes estimate = -153.53758032 Ry estimated scf accuracy < 0.13931066 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.36E-04, avg # of iterations = 3.1 total cpu time spent up to now is 175.3 secs total energy = -153.49130771 Ry Harris-Foulkes estimate = -153.49599118 Ry estimated scf accuracy < 0.01639170 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.30E-05, avg # of iterations = 3.6 total cpu time spent up to now is 208.0 secs total energy = -153.49184658 Ry Harris-Foulkes estimate = -153.49269397 Ry estimated scf accuracy < 0.00373341 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 3.5 total cpu time spent up to now is 244.4 secs total energy = -153.49216917 Ry Harris-Foulkes estimate = -153.49220476 Ry estimated scf accuracy < 0.00047932 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 3.9 total cpu time spent up to now is 279.3 secs total energy = -153.49220994 Ry Harris-Foulkes estimate = -153.49222460 Ry estimated scf accuracy < 0.00007006 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 2.5 total cpu time spent up to now is 313.9 secs total energy = -153.49222478 Ry Harris-Foulkes estimate = -153.49222747 Ry estimated scf accuracy < 0.00001302 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.01E-08, avg # of iterations = 1.1 total cpu time spent up to now is 338.4 secs total energy = -153.49222457 Ry Harris-Foulkes estimate = -153.49222543 Ry estimated scf accuracy < 0.00000470 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-08, avg # of iterations = 2.6 total cpu time spent up to now is 372.6 secs total energy = -153.49222579 Ry Harris-Foulkes estimate = -153.49222564 Ry estimated scf accuracy < 0.00000022 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.31E-10, avg # of iterations = 2.5 total cpu time spent up to now is 402.4 secs total energy = -153.49222593 Ry Harris-Foulkes estimate = -153.49222583 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-10, avg # of iterations = 3.0 total cpu time spent up to now is 440.7 secs total energy = -153.49222599 Ry Harris-Foulkes estimate = -153.49222596 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.82E-11, avg # of iterations = 2.0 total cpu time spent up to now is 466.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1753 PWs) bands (ev): -13.6711 -13.6711 -8.7388 -8.7388 -2.2229 -2.2229 -1.3529 -1.3529 -1.0485 -1.0485 -0.5658 -0.5658 -0.4020 -0.4020 0.0412 0.0412 1.2697 1.2697 1.2706 1.2706 2.1656 2.1656 6.9731 6.9731 6.9952 6.9952 9.0164 9.0164 13.0831 13.0831 13.7642 13.7642 13.8424 13.8424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2198 ( 1743 PWs) bands (ev): -13.6446 -13.6438 -8.7180 -8.7164 -2.0927 -2.0653 -1.3638 -1.3559 -1.1110 -1.0581 -0.6247 -0.5727 -0.4606 -0.4242 -0.0677 -0.0598 1.1173 1.1777 1.3127 1.3357 2.3570 2.3664 6.5669 6.5826 6.7764 6.7802 9.3019 9.3027 12.9291 12.9300 13.6132 13.6396 13.9019 13.9047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4396 ( 1739 PWs) bands (ev): -13.5794 -13.5782 -8.6641 -8.6617 -1.7931 -1.7414 -1.4014 -1.3125 -1.2048 -1.0906 -0.8622 -0.6699 -0.5043 -0.3858 -0.2353 -0.2253 0.8858 0.9616 1.4211 1.4547 2.7694 2.7707 5.7246 5.7477 6.2877 6.2945 9.6134 9.6181 12.2058 12.2114 14.1014 14.1021 14.6033 14.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6594 ( 1746 PWs) bands (ev): -13.5131 -13.5122 -8.6061 -8.6044 -1.6903 -1.6788 -1.4435 -1.3875 -1.1359 -1.1223 -0.8298 -0.6478 -0.3856 -0.3667 -0.2246 -0.1934 0.5849 0.6617 1.5286 1.5540 3.1692 3.1769 4.9404 4.9610 5.8085 5.8142 9.3061 9.3129 12.2713 12.2837 14.3086 14.3094 14.6524 14.6965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.8791 ( 1754 PWs) bands (ev): -13.4850 -13.4850 -8.5802 -8.5802 -1.7035 -1.7035 -1.4937 -1.4937 -1.1945 -1.1945 -0.5473 -0.5473 -0.3187 -0.3187 0.0331 0.0331 0.2796 0.2796 1.5834 1.5834 3.3668 3.3668 4.6018 4.6018 5.6118 5.6118 9.0681 9.0681 12.3593 12.3593 14.3939 14.3939 14.5788 14.5788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1977-0.0960 ( 1743 PWs) bands (ev): -13.6446 -13.6438 -8.7180 -8.7164 -2.0927 -2.0653 -1.3638 -1.3559 -1.1110 -1.0581 -0.6247 -0.5727 -0.4606 -0.4242 -0.0677 -0.0598 1.1173 1.1777 1.3127 1.3357 2.3570 2.3664 6.5669 6.5826 6.7764 6.7802 9.3019 9.3027 12.9291 12.9300 13.6132 13.6396 13.9019 13.9047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1977 0.1238 ( 1745 PWs) bands (ev): -13.6434 -13.6425 -8.7236 -8.7220 -2.0800 -2.0524 -1.3743 -1.3628 -1.1147 -1.0527 -0.6148 -0.5738 -0.4631 -0.4281 -0.0568 -0.0497 1.2048 1.2317 1.2685 1.2758 2.3340 2.3433 6.3725 6.3882 6.9288 6.9329 9.3536 9.3549 13.1513 13.1592 13.5299 13.5544 13.6572 13.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1977 0.3436 ( 1744 PWs) bands (ev): -13.5971 -13.5958 -8.6873 -8.6850 -1.8668 -1.8025 -1.4217 -1.3568 -1.1846 -1.0617 -0.7436 -0.5856 -0.5472 -0.4111 -0.1811 -0.1618 0.9965 1.0767 1.3316 1.3832 2.6035 2.6154 5.7296 5.7532 6.5946 6.6149 9.7510 9.7536 12.4467 12.4545 13.8115 13.8353 14.2370 14.2744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1977 0.5634 ( 1747 PWs) bands (ev): -13.5319 -13.5307 -8.6272 -8.6249 -1.7066 -1.5856 -1.4637 -1.3205 -1.1493 -1.0989 -0.9432 -0.7033 -0.4957 -0.4014 -0.1855 -0.1257 0.7341 0.8209 1.4338 1.4910 2.9244 2.9392 5.1125 5.1414 5.9772 6.0078 9.7359 9.7499 12.2337 12.2630 14.0263 14.0460 14.6789 14.7364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1977-0.9751 ( 1747 PWs) bands (ev): -13.4860 -13.4852 -8.5786 -8.5770 -1.7105 -1.6239 -1.4874 -1.4119 -1.2407 -1.1192 -0.7124 -0.5923 -0.4736 -0.4387 0.0610 0.1549 0.4157 0.4906 1.4842 1.5414 3.1495 3.1607 4.7134 4.7385 5.5239 5.5538 9.3786 9.3955 12.4982 12.5457 14.0900 14.0941 14.4716 14.4970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1977-0.7553 ( 1752 PWs) bands (ev): -13.4872 -13.4864 -8.5734 -8.5718 -1.7180 -1.6384 -1.4901 -1.4059 -1.2429 -1.1031 -0.7109 -0.5883 -0.5073 -0.4425 0.0100 0.0955 0.5031 0.5804 1.4182 1.4730 3.2739 3.2835 4.6229 4.6388 5.5317 5.5555 9.3706 9.3831 12.6689 12.7185 13.9821 13.9936 14.4854 14.5194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1977-0.5355 ( 1750 PWs) bands (ev): -13.5349 -13.5337 -8.6143 -8.6120 -1.7311 -1.6341 -1.4279 -1.3178 -1.1631 -1.1109 -0.9195 -0.7243 -0.5096 -0.3888 -0.2125 -0.1551 0.8140 0.9074 1.2969 1.3489 3.0967 3.1094 5.0671 5.0937 5.9607 5.9860 9.6212 9.6269 12.6632 12.6902 13.7113 13.7301 14.8665 14.9652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1977-0.3157 ( 1737 PWs) bands (ev): -13.6001 -13.5988 -8.6740 -8.6717 -1.8986 -1.8405 -1.4011 -1.3409 -1.1816 -1.0645 -0.7461 -0.5892 -0.5580 -0.4070 -0.1965 -0.1833 1.0194 1.1101 1.2485 1.2950 2.6938 2.7049 5.8618 5.8882 6.5107 6.5328 9.5869 9.5885 12.6706 12.6782 13.6600 13.6846 14.4319 14.4650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3955-0.1919 ( 1739 PWs) bands (ev): -13.5794 -13.5782 -8.6641 -8.6617 -1.7931 -1.7414 -1.4014 -1.3125 -1.2048 -1.0906 -0.8622 -0.6699 -0.5043 -0.3858 -0.2353 -0.2253 0.8858 0.9616 1.4211 1.4547 2.7694 2.7707 5.7246 5.7477 6.2877 6.2945 9.6134 9.6181 12.2058 12.2114 14.1014 14.1021 14.6033 14.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3955 0.0279 ( 1744 PWs) bands (ev): -13.5971 -13.5958 -8.6873 -8.6850 -1.8668 -1.8025 -1.4217 -1.3568 -1.1846 -1.0617 -0.7436 -0.5856 -0.5472 -0.4111 -0.1811 -0.1618 0.9965 1.0767 1.3316 1.3832 2.6035 2.6154 5.7296 5.7532 6.5946 6.6149 9.7510 9.7536 12.4467 12.4545 13.8115 13.8353 14.2370 14.2744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3955 0.2477 ( 1748 PWs) bands (ev): -13.5775 -13.5763 -8.6710 -8.6687 -1.8858 -1.8456 -1.3658 -1.2844 -1.1283 -0.9928 -0.7632 -0.5981 -0.5285 -0.3841 -0.2026 -0.1930 1.0652 1.1170 1.1630 1.1857 2.7142 2.7190 5.1259 5.1483 6.8454 6.8517 10.0209 10.0218 13.0463 13.0503 13.0881 13.0901 14.3575 14.4106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3955 0.4675 ( 1749 PWs) bands (ev): -13.5322 -13.5310 -8.6238 -8.6214 -1.8539 -1.8003 -1.3444 -1.2452 -1.0525 -0.9616 -0.8248 -0.6627 -0.4988 -0.3787 -0.1807 -0.1330 0.8443 0.9397 1.1694 1.2443 2.8483 2.8628 4.6301 4.6530 6.5504 6.5717 10.2669 10.2802 12.4608 12.5008 13.4185 13.4361 14.5537 14.6150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3955-1.0710 ( 1740 PWs) bands (ev): -13.4874 -13.4863 -8.5725 -8.5702 -1.7895 -1.7103 -1.4350 -1.3008 -1.0842 -0.9334 -0.8312 -0.6680 -0.5474 -0.4468 0.0316 0.1048 0.6046 0.6867 1.3372 1.4306 2.7996 2.8198 4.4622 4.4819 5.9767 6.0093 10.0764 10.1079 12.3977 12.4803 13.5720 13.5923 14.5479 14.5778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3955-0.8513 ( 1752 PWs) bands (ev): -13.4696 -13.4685 -8.5483 -8.5461 -1.7337 -1.6340 -1.5076 -1.3672 -1.1595 -0.9491 -0.8185 -0.6517 -0.5831 -0.4608 0.1076 0.1585 0.5697 0.6138 1.4421 1.5401 2.8476 2.8721 4.5223 4.5392 5.4844 5.5199 9.8184 9.8470 12.5302 12.6168 13.9784 14.0160 14.4508 14.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3955-0.6315 ( 1749 PWs) bands (ev): -13.4892 -13.4881 -8.5661 -8.5638 -1.7158 -1.5912 -1.4956 -1.3624 -1.1512 -0.9686 -0.9315 -0.7755 -0.5681 -0.4379 0.0190 0.0640 0.7181 0.7854 1.2719 1.3547 3.1663 3.1832 4.6556 4.6745 5.4683 5.5015 9.7056 9.7203 12.9069 12.9941 13.7842 13.8109 14.4388 14.5194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3955-0.4117 ( 1750 PWs) bands (ev): -13.5349 -13.5337 -8.6143 -8.6120 -1.7311 -1.6341 -1.4279 -1.3178 -1.1631 -1.1109 -0.9195 -0.7243 -0.5096 -0.3888 -0.2125 -0.1551 0.8140 0.9074 1.2969 1.3489 3.0967 3.1094 5.0671 5.0937 5.9607 5.9860 9.6212 9.6269 12.6632 12.6902 13.7113 13.7301 14.8665 14.9652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5932-0.2879 ( 1746 PWs) bands (ev): -13.5131 -13.5122 -8.6061 -8.6044 -1.6903 -1.6788 -1.4435 -1.3875 -1.1359 -1.1223 -0.8298 -0.6478 -0.3856 -0.3667 -0.2246 -0.1934 0.5849 0.6617 1.5286 1.5540 3.1692 3.1769 4.9404 4.9610 5.8085 5.8142 9.3061 9.3129 12.2713 12.2837 14.3086 14.3094 14.6524 14.6965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5932-0.0681 ( 1747 PWs) bands (ev): -13.5319 -13.5307 -8.6272 -8.6249 -1.7066 -1.5856 -1.4637 -1.3205 -1.1493 -1.0989 -0.9432 -0.7033 -0.4957 -0.4014 -0.1855 -0.1257 0.7341 0.8209 1.4338 1.4910 2.9244 2.9392 5.1125 5.1414 5.9772 6.0078 9.7359 9.7499 12.2337 12.2630 14.0263 14.0460 14.6789 14.7364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5932 0.1517 ( 1749 PWs) bands (ev): -13.5322 -13.5310 -8.6238 -8.6214 -1.8539 -1.8003 -1.3444 -1.2452 -1.0525 -0.9616 -0.8248 -0.6627 -0.4988 -0.3787 -0.1807 -0.1330 0.8443 0.9397 1.1694 1.2443 2.8483 2.8628 4.6301 4.6530 6.5504 6.5717 10.2669 10.2802 12.4608 12.5008 13.4185 13.4361 14.5537 14.6150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5932 0.3715 ( 1748 PWs) bands (ev): -13.5140 -13.5131 -8.5976 -8.5959 -1.9662 -1.9480 -1.2785 -1.2391 -0.9089 -0.8938 -0.6916 -0.5026 -0.4000 -0.3207 -0.2271 -0.1826 0.8742 0.9324 0.9835 1.0160 2.7482 2.7528 4.3168 4.3324 6.8337 6.8383 10.6386 10.6444 12.4839 12.4857 12.9336 12.9514 14.4835 14.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5932-1.1670 ( 1745 PWs) bands (ev): -13.4882 -13.4874 -8.5648 -8.5632 -1.9498 -1.9180 -1.3413 -1.2136 -1.0306 -0.7953 -0.6370 -0.5198 -0.4810 -0.3587 -0.0939 0.0112 0.6878 0.7460 1.1545 1.2158 2.5036 2.5199 4.2948 4.3027 6.5826 6.6046 10.8003 10.8405 12.0161 12.1107 12.8641 12.9054 14.8143 14.8322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5932-0.9472 ( 1747 PWs) bands (ev): -13.4700 -13.4689 -8.5448 -8.5425 -1.8354 -1.7736 -1.4429 -1.2825 -1.0686 -0.8027 -0.6996 -0.6363 -0.5821 -0.4050 0.0067 0.0962 0.5361 0.5927 1.5309 1.6439 2.3828 2.4298 4.3513 4.3580 6.0209 6.0535 10.4268 10.4763 11.9857 12.0770 13.4552 13.4837 14.9191 14.9330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5932-0.7274 ( 1752 PWs) bands (ev): -13.4696 -13.4685 -8.5483 -8.5461 -1.7337 -1.6340 -1.5076 -1.3672 -1.1595 -0.9491 -0.8185 -0.6517 -0.5831 -0.4608 0.1076 0.1585 0.5697 0.6138 1.4421 1.5401 2.8476 2.8721 4.5223 4.5392 5.4844 5.5199 9.8184 9.8470 12.5302 12.6168 13.9784 14.0160 14.4508 14.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5932-0.5076 ( 1752 PWs) bands (ev): -13.4872 -13.4864 -8.5734 -8.5718 -1.7180 -1.6384 -1.4901 -1.4059 -1.2429 -1.1031 -0.7109 -0.5883 -0.5073 -0.4425 0.0100 0.0955 0.5031 0.5804 1.4182 1.4730 3.2739 3.2835 4.6229 4.6388 5.5317 5.5555 9.3706 9.3831 12.6689 12.7185 13.9821 13.9936 14.4854 14.5194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7909 0.3838 ( 1754 PWs) bands (ev): -13.4850 -13.4850 -8.5802 -8.5802 -1.7035 -1.7035 -1.4937 -1.4937 -1.1945 -1.1945 -0.5473 -0.5473 -0.3187 -0.3187 0.0331 0.0331 0.2796 0.2796 1.5834 1.5834 3.3668 3.3668 4.6018 4.6018 5.6118 5.6118 9.0681 9.0681 12.3593 12.3593 14.3939 14.3939 14.5788 14.5789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7909 0.6036 ( 1747 PWs) bands (ev): -13.4860 -13.4852 -8.5786 -8.5770 -1.7105 -1.6239 -1.4874 -1.4119 -1.2407 -1.1192 -0.7124 -0.5923 -0.4736 -0.4387 0.0610 0.1549 0.4157 0.4906 1.4842 1.5414 3.1495 3.1607 4.7134 4.7385 5.5239 5.5538 9.3786 9.3955 12.4982 12.5457 14.0900 14.0941 14.4716 14.4970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7909 0.8234 ( 1740 PWs) bands (ev): -13.4874 -13.4863 -8.5725 -8.5702 -1.7895 -1.7103 -1.4350 -1.3008 -1.0842 -0.9334 -0.8312 -0.6680 -0.5474 -0.4468 0.0316 0.1048 0.6046 0.6867 1.3372 1.4306 2.7996 2.8198 4.4622 4.4819 5.9767 6.0093 10.0764 10.1079 12.3977 12.4803 13.5720 13.5923 14.5479 14.5778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7909 1.0432 ( 1745 PWs) bands (ev): -13.4882 -13.4874 -8.5648 -8.5632 -1.9498 -1.9180 -1.3413 -1.2136 -1.0306 -0.7953 -0.6370 -0.5198 -0.4810 -0.3587 -0.0939 0.0112 0.6878 0.7460 1.1545 1.2158 2.5036 2.5199 4.2948 4.3027 6.5826 6.6046 10.8003 10.8405 12.0161 12.1107 12.8641 12.9054 14.8143 14.8323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7909-0.4953 ( 1738 PWs) bands (ev): -13.4881 -13.4881 -8.5606 -8.5606 -2.0129 -2.0129 -1.2538 -1.2538 -0.9098 -0.9098 -0.4809 -0.4809 -0.3241 -0.3241 -0.0872 -0.0872 0.8886 0.8886 0.9081 0.9081 2.3895 2.3895 4.2930 4.2930 6.8528 6.8528 11.0890 11.0890 12.2103 12.2103 12.2850 12.2850 14.9395 14.9395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1532-0.0960 ( 1743 PWs) bands (ev): -13.6446 -13.6438 -8.7180 -8.7164 -2.0927 -2.0653 -1.3638 -1.3559 -1.1110 -1.0581 -0.6247 -0.5727 -0.4606 -0.4242 -0.0677 -0.0598 1.1173 1.1777 1.3127 1.3357 2.3570 2.3664 6.5669 6.5826 6.7764 6.7802 9.3019 9.3027 12.9291 12.9300 13.6132 13.6396 13.9019 13.9047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1532 0.1238 ( 1745 PWs) bands (ev): -13.6434 -13.6425 -8.7236 -8.7220 -2.0800 -2.0524 -1.3743 -1.3628 -1.1147 -1.0527 -0.6148 -0.5738 -0.4631 -0.4281 -0.0568 -0.0497 1.2048 1.2317 1.2685 1.2758 2.3340 2.3433 6.3725 6.3882 6.9288 6.9329 9.3536 9.3549 13.1513 13.1592 13.5299 13.5544 13.6572 13.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1532 0.3436 ( 1744 PWs) bands (ev): -13.5971 -13.5958 -8.6873 -8.6850 -1.8668 -1.8025 -1.4217 -1.3568 -1.1846 -1.0617 -0.7436 -0.5856 -0.5472 -0.4111 -0.1811 -0.1618 0.9965 1.0767 1.3316 1.3832 2.6035 2.6154 5.7296 5.7532 6.5946 6.6149 9.7510 9.7536 12.4467 12.4545 13.8115 13.8353 14.2370 14.2744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1532 0.5634 ( 1747 PWs) bands (ev): -13.5319 -13.5307 -8.6272 -8.6249 -1.7066 -1.5856 -1.4637 -1.3205 -1.1493 -1.0989 -0.9432 -0.7033 -0.4957 -0.4014 -0.1855 -0.1257 0.7341 0.8209 1.4338 1.4910 2.9244 2.9392 5.1125 5.1414 5.9772 6.0078 9.7359 9.7499 12.2337 12.2630 14.0263 14.0460 14.6789 14.7364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1532-0.9751 ( 1747 PWs) bands (ev): -13.4860 -13.4852 -8.5786 -8.5770 -1.7105 -1.6239 -1.4874 -1.4119 -1.2407 -1.1192 -0.7124 -0.5923 -0.4736 -0.4387 0.0610 0.1549 0.4157 0.4906 1.4842 1.5414 3.1495 3.1607 4.7134 4.7385 5.5239 5.5538 9.3786 9.3955 12.4982 12.5457 14.0900 14.0941 14.4716 14.4970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1532-0.7553 ( 1752 PWs) bands (ev): -13.4872 -13.4864 -8.5734 -8.5718 -1.7180 -1.6384 -1.4901 -1.4059 -1.2429 -1.1031 -0.7109 -0.5883 -0.5073 -0.4425 0.0100 0.0955 0.5031 0.5804 1.4182 1.4730 3.2739 3.2835 4.6229 4.6388 5.5317 5.5555 9.3706 9.3831 12.6689 12.7185 13.9821 13.9936 14.4854 14.5194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1532-0.5355 ( 1750 PWs) bands (ev): -13.5349 -13.5337 -8.6143 -8.6120 -1.7311 -1.6341 -1.4279 -1.3178 -1.1631 -1.1109 -0.9195 -0.7243 -0.5096 -0.3888 -0.2125 -0.1551 0.8140 0.9074 1.2969 1.3489 3.0967 3.1094 5.0671 5.0937 5.9607 5.9860 9.6212 9.6269 12.6632 12.6902 13.7113 13.7301 14.8665 14.9652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1532-0.3157 ( 1737 PWs) bands (ev): -13.6001 -13.5988 -8.6740 -8.6717 -1.8986 -1.8405 -1.4011 -1.3409 -1.1816 -1.0645 -0.7461 -0.5892 -0.5580 -0.4070 -0.1965 -0.1833 1.0194 1.1101 1.2485 1.2950 2.6938 2.7049 5.8618 5.8882 6.5107 6.5328 9.5869 9.5885 12.6706 12.6782 13.6600 13.6846 14.4319 14.4650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0445-0.1919 ( 1745 PWs) bands (ev): -13.6434 -13.6425 -8.7236 -8.7220 -2.0800 -2.0524 -1.3743 -1.3628 -1.1147 -1.0527 -0.6148 -0.5738 -0.4631 -0.4281 -0.0568 -0.0497 1.2048 1.2317 1.2685 1.2758 2.3340 2.3433 6.3725 6.3882 6.9288 6.9329 9.3536 9.3549 13.1513 13.1592 13.5299 13.5544 13.6572 13.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0445 0.0279 ( 1744 PWs) bands (ev): -13.6664 -13.6664 -8.7601 -8.7601 -2.1579 -2.1579 -1.3735 -1.3730 -1.0738 -1.0738 -0.5659 -0.5659 -0.4124 -0.4114 0.0524 0.0524 1.3389 1.3395 1.3452 1.3452 2.0555 2.0555 6.9009 6.9010 6.9157 6.9157 9.1352 9.1352 12.7489 12.7489 13.8132 13.8132 13.8836 13.8848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0445 0.2477 ( 1737 PWs) bands (ev): -13.6381 -13.6373 -8.7475 -8.7459 -1.9977 -1.9632 -1.3967 -1.3931 -1.1485 -1.0966 -0.6292 -0.5720 -0.4624 -0.4296 -0.0443 -0.0314 1.1324 1.1893 1.4847 1.5047 2.1916 2.2006 6.5472 6.5508 6.6091 6.6253 9.5236 9.5244 12.4982 12.5146 13.4726 13.4784 14.1835 14.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0445 0.4675 ( 1740 PWs) bands (ev): -13.5737 -13.5724 -8.6895 -8.6871 -1.7078 -1.6428 -1.4457 -1.3620 -1.2211 -1.1052 -0.8639 -0.6623 -0.4885 -0.3923 -0.2058 -0.1710 0.8550 0.9246 1.5939 1.6239 2.5401 2.5435 5.8768 5.9019 6.0747 6.0827 9.9243 9.9331 11.8223 11.8244 14.1273 14.1508 14.3670 14.3677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0445-1.0710 ( 1748 PWs) bands (ev): -13.5102 -13.5093 -8.6180 -8.6162 -1.7017 -1.6835 -1.4374 -1.3693 -1.1309 -1.1134 -0.8162 -0.6330 -0.3779 -0.3483 -0.1483 -0.1109 0.5296 0.5980 1.5908 1.6145 2.8764 2.8871 5.1484 5.1709 5.7580 5.7640 9.4944 9.5093 12.1485 12.1698 14.2877 14.2883 14.3856 14.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0445-0.8513 ( 1743 PWs) bands (ev): -13.4854 -13.4854 -8.5773 -8.5773 -1.7596 -1.7531 -1.4635 -1.4566 -1.1792 -1.1596 -0.5587 -0.5315 -0.3346 -0.3111 0.0570 0.1301 0.2832 0.3507 1.4758 1.4767 3.1698 3.1794 4.6098 4.6176 5.7850 5.7850 9.2502 9.2578 12.5755 12.5906 14.0259 14.0272 14.3622 14.3659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0445-0.6315 ( 1743 PWs) bands (ev): -13.5153 -13.5145 -8.5951 -8.5934 -1.7799 -1.7659 -1.4021 -1.3641 -1.0909 -1.0772 -0.7719 -0.6126 -0.4047 -0.3768 -0.2277 -0.2087 0.6950 0.7743 1.3178 1.3472 3.2442 3.2487 4.6129 4.6305 6.1290 6.1341 9.4759 9.4759 12.7629 12.7696 13.7331 13.7347 14.5567 14.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0445-0.4117 ( 1742 PWs) bands (ev): -13.5810 -13.5798 -8.6564 -8.6540 -1.8618 -1.8191 -1.3773 -1.2922 -1.1661 -1.0435 -0.8162 -0.6394 -0.5219 -0.3809 -0.2329 -0.2319 0.9797 1.0559 1.2331 1.2721 2.8328 2.8345 5.4116 5.4338 6.6007 6.6071 9.6620 9.6639 12.7427 12.7510 13.5509 13.5517 14.6672 14.7207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2423-0.2879 ( 1744 PWs) bands (ev): -13.5971 -13.5958 -8.6873 -8.6850 -1.8668 -1.8025 -1.4217 -1.3568 -1.1846 -1.0617 -0.7436 -0.5856 -0.5472 -0.4111 -0.1811 -0.1618 0.9965 1.0767 1.3316 1.3832 2.6035 2.6154 5.7296 5.7532 6.5946 6.6149 9.7510 9.7536 12.4467 12.4545 13.8115 13.8353 14.2370 14.2744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2423-0.0681 ( 1737 PWs) bands (ev): -13.6381 -13.6373 -8.7475 -8.7459 -1.9977 -1.9632 -1.3967 -1.3931 -1.1485 -1.0966 -0.6292 -0.5720 -0.4624 -0.4296 -0.0443 -0.0314 1.1324 1.1893 1.4847 1.5047 2.1916 2.2006 6.5472 6.5508 6.6091 6.6253 9.5236 9.5244 12.4982 12.5146 13.4726 13.4784 14.1835 14.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2423 0.1517 ( 1739 PWs) bands (ev): -13.6351 -13.6342 -8.7609 -8.7593 -1.9695 -1.9349 -1.4177 -1.4062 -1.1534 -1.0838 -0.6047 -0.5709 -0.4678 -0.4394 -0.0158 -0.0058 1.2995 1.3118 1.3503 1.3924 2.1563 2.1636 6.1374 6.1536 6.9178 6.9222 9.6514 9.6545 12.6732 12.6808 13.4411 13.4422 13.8728 13.8866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2423 0.3715 ( 1739 PWs) bands (ev): -13.5898 -13.5885 -8.7191 -8.7168 -1.8013 -1.7216 -1.4585 -1.3756 -1.1977 -1.0631 -0.7295 -0.5653 -0.5303 -0.4189 -0.1301 -0.0973 1.0135 1.0818 1.4314 1.4858 2.3921 2.4076 5.5642 5.5867 6.6248 6.6441 10.1969 10.2016 12.1852 12.2005 13.5830 13.5882 14.0363 14.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2423-1.1670 ( 1745 PWs) bands (ev): -13.5279 -13.5266 -8.6439 -8.6415 -1.7393 -1.6482 -1.4383 -1.3235 -1.0820 -1.0207 -0.9207 -0.6471 -0.4719 -0.4060 -0.1224 -0.0602 0.7178 0.7930 1.4459 1.5101 2.6366 2.6561 5.0979 5.1245 6.1005 6.1282 10.1480 10.1726 12.1180 12.1585 13.8090 13.8208 14.1472 14.1851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2423-0.9472 ( 1754 PWs) bands (ev): -13.4854 -13.4846 -8.5798 -8.5782 -1.7768 -1.7160 -1.4504 -1.3630 -1.1852 -1.0685 -0.6839 -0.5757 -0.4505 -0.4073 0.1193 0.1967 0.4605 0.5286 1.3674 1.4287 2.8197 2.8352 4.7513 4.7706 5.7736 5.7956 9.7014 9.7243 12.6580 12.7369 13.6428 13.6766 14.1680 14.1987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2423-0.7274 ( 1751 PWs) bands (ev): -13.4884 -13.4876 -8.5672 -8.5656 -1.7982 -1.7460 -1.4470 -1.3449 -1.1856 -1.0310 -0.6792 -0.5698 -0.5180 -0.4249 -0.0049 0.0586 0.6466 0.7172 1.2374 1.2903 3.0926 3.1052 4.4792 4.4829 5.8743 5.8918 9.6621 9.6751 12.9665 13.0613 13.5394 13.5891 14.2420 14.2807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2423-0.5076 ( 1752 PWs) bands (ev): -13.5350 -13.5338 -8.6129 -8.6105 -1.7949 -1.7273 -1.3797 -1.2838 -1.1263 -1.0483 -0.8720 -0.7076 -0.5119 -0.3779 -0.2100 -0.1569 0.8715 0.9741 1.1775 1.2377 3.0633 3.0758 4.8091 4.8322 6.2548 6.2756 9.8139 9.8187 12.8740 12.9051 13.4055 13.4233 14.8375 14.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4400-0.3838 ( 1747 PWs) bands (ev): -13.5319 -13.5307 -8.6272 -8.6249 -1.7066 -1.5856 -1.4637 -1.3205 -1.1493 -1.0989 -0.9432 -0.7033 -0.4957 -0.4014 -0.1855 -0.1257 0.7341 0.8209 1.4338 1.4910 2.9244 2.9392 5.1125 5.1414 5.9772 6.0078 9.7359 9.7499 12.2337 12.2630 14.0263 14.0460 14.6789 14.7364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4400-0.1640 ( 1740 PWs) bands (ev): -13.5737 -13.5724 -8.6895 -8.6871 -1.7078 -1.6428 -1.4457 -1.3620 -1.2211 -1.1052 -0.8639 -0.6623 -0.4885 -0.3923 -0.2058 -0.1710 0.8550 0.9246 1.5939 1.6239 2.5401 2.5435 5.8768 5.9019 6.0747 6.0827 9.9243 9.9331 11.8223 11.8244 14.1273 14.1508 14.3670 14.3677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4400 0.0558 ( 1739 PWs) bands (ev): -13.5898 -13.5885 -8.7191 -8.7168 -1.8013 -1.7216 -1.4585 -1.3756 -1.1977 -1.0631 -0.7295 -0.5653 -0.5303 -0.4189 -0.1301 -0.0973 1.0135 1.0818 1.4314 1.4858 2.3921 2.4076 5.5642 5.5867 6.6248 6.6441 10.1969 10.2016 12.1852 12.2005 13.5830 13.5882 14.0363 14.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4400 0.2756 ( 1739 PWs) bands (ev): -13.5710 -13.5697 -8.6991 -8.6968 -1.8744 -1.8341 -1.3590 -1.2771 -1.1053 -0.9715 -0.7283 -0.5694 -0.5056 -0.3926 -0.1416 -0.1083 1.0651 1.1194 1.1950 1.2260 2.4932 2.5030 5.0329 5.0556 6.8683 6.8747 10.5649 10.5691 12.8661 12.8677 12.9586 12.9620 13.7116 13.7481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4400-1.2629 ( 1743 PWs) bands (ev): -13.5282 -13.5270 -8.6405 -8.6381 -1.8781 -1.8285 -1.3398 -1.2479 -0.9844 -0.9006 -0.8030 -0.6015 -0.4638 -0.3846 -0.1240 -0.0673 0.8505 0.9212 1.1474 1.2278 2.5648 2.5840 4.6927 4.7154 6.5996 6.6203 10.8687 10.8963 12.2876 12.3621 13.0160 13.0391 13.9506 13.9785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4400-1.0432 ( 1755 PWs) bands (ev): -13.4862 -13.4851 -8.5771 -8.5748 -1.8250 -1.7564 -1.4229 -1.2973 -1.0452 -0.8839 -0.7771 -0.6124 -0.5358 -0.4160 0.0295 0.1361 0.6371 0.7140 1.2703 1.3711 2.5217 2.5489 4.5646 4.5835 6.0818 6.1111 10.4945 10.5386 12.1785 12.2759 13.3037 13.3425 14.4821 14.5096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4400-0.8234 ( 1757 PWs) bands (ev): -13.4698 -13.4687 -8.5469 -8.5446 -1.7740 -1.6941 -1.4836 -1.3393 -1.1219 -0.8946 -0.7746 -0.6669 -0.5669 -0.4328 0.0792 0.1290 0.6029 0.6325 1.4327 1.5318 2.6403 2.6719 4.5198 4.5257 5.6613 5.6909 10.0644 10.0960 12.3288 12.4074 13.8855 13.9309 14.5674 14.5790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4400-0.6036 ( 1747 PWs) bands (ev): -13.4887 -13.4876 -8.5680 -8.5657 -1.7416 -1.6399 -1.4677 -1.3366 -1.1256 -0.9657 -0.8979 -0.7414 -0.5643 -0.4417 0.0218 0.0752 0.6597 0.7357 1.3190 1.4059 3.0554 3.0734 4.5419 4.5608 5.6767 5.7092 9.8087 9.8281 12.6435 12.7138 13.8667 13.8701 14.4782 14.5414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9441 0.2879 ( 1747 PWs) bands (ev): -13.4860 -13.4852 -8.5786 -8.5770 -1.7105 -1.6239 -1.4874 -1.4119 -1.2407 -1.1192 -0.7124 -0.5923 -0.4736 -0.4387 0.0610 0.1549 0.4157 0.4906 1.4842 1.5414 3.1495 3.1607 4.7134 4.7385 5.5239 5.5538 9.3786 9.3955 12.4982 12.5457 14.0900 14.0941 14.4716 14.4970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9441 0.5076 ( 1748 PWs) bands (ev): -13.5102 -13.5093 -8.6180 -8.6162 -1.7017 -1.6835 -1.4374 -1.3693 -1.1309 -1.1134 -0.8162 -0.6330 -0.3779 -0.3483 -0.1483 -0.1109 0.5296 0.5980 1.5908 1.6145 2.8764 2.8871 5.1484 5.1709 5.7580 5.7640 9.4944 9.5093 12.1485 12.1698 14.2877 14.2883 14.3856 14.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9441 0.7274 ( 1745 PWs) bands (ev): -13.5279 -13.5266 -8.6439 -8.6415 -1.7393 -1.6482 -1.4383 -1.3235 -1.0820 -1.0207 -0.9207 -0.6471 -0.4719 -0.4060 -0.1224 -0.0602 0.7178 0.7930 1.4459 1.5101 2.6366 2.6561 5.0979 5.1245 6.1005 6.1282 10.1480 10.1726 12.1180 12.1585 13.8090 13.8208 14.1472 14.1851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9441 0.9472 ( 1743 PWs) bands (ev): -13.5282 -13.5270 -8.6405 -8.6381 -1.8781 -1.8285 -1.3398 -1.2479 -0.9844 -0.9006 -0.8030 -0.6015 -0.4638 -0.3846 -0.1240 -0.0673 0.8505 0.9212 1.1474 1.2278 2.5648 2.5840 4.6927 4.7154 6.5996 6.6203 10.8687 10.8963 12.2876 12.3621 13.0160 13.0391 13.9506 13.9785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9441-0.5913 ( 1742 PWs) bands (ev): -13.5111 -13.5102 -8.6095 -8.6078 -1.9728 -1.9527 -1.2793 -1.2328 -0.8780 -0.8649 -0.7019 -0.4950 -0.3480 -0.3114 -0.1938 -0.0919 0.8197 0.8630 1.0369 1.0675 2.4779 2.4881 4.4893 4.5063 6.7877 6.7923 11.1685 11.1839 12.3680 12.3880 12.4985 12.5016 14.0548 14.0728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9441-0.3715 ( 1751 PWs) bands (ev): -13.4870 -13.4862 -8.5700 -8.5684 -1.9410 -1.9078 -1.3496 -1.2303 -1.0300 -0.8227 -0.6321 -0.5105 -0.4740 -0.3302 -0.0683 0.0567 0.7115 0.7601 1.1345 1.1970 2.3845 2.4054 4.4350 4.4468 6.4923 6.5129 10.9426 10.9892 11.9079 11.9955 12.9085 12.9446 14.5586 14.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9441-0.1517 ( 1744 PWs) bands (ev): -13.4699 -13.4688 -8.5454 -8.5431 -1.8171 -1.7509 -1.4556 -1.3036 -1.0809 -0.8287 -0.7223 -0.6625 -0.5630 -0.4145 0.0308 0.1078 0.5587 0.6097 1.5027 1.6117 2.4387 2.4833 4.4280 4.4325 5.8958 5.9262 10.3472 10.3876 12.0278 12.1048 13.6526 13.6826 14.8422 14.8708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9441 0.0681 ( 1754 PWs) bands (ev): -13.4695 -13.4684 -8.5490 -8.5467 -1.7181 -1.6078 -1.5156 -1.3852 -1.1652 -0.9648 -0.8382 -0.6403 -0.5890 -0.4805 0.1129 0.1785 0.5261 0.5861 1.4834 1.5826 2.9117 2.9381 4.5336 4.5542 5.4002 5.4394 9.7470 9.7741 12.4986 12.5782 14.0953 14.1122 14.4549 14.4790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7464 0.1919 ( 1752 PWs) bands (ev): -13.4872 -13.4864 -8.5734 -8.5718 -1.7180 -1.6384 -1.4901 -1.4059 -1.2429 -1.1031 -0.7109 -0.5883 -0.5073 -0.4425 0.0100 0.0955 0.5031 0.5804 1.4182 1.4730 3.2739 3.2835 4.6229 4.6388 5.5317 5.5555 9.3706 9.3831 12.6689 12.7185 13.9821 13.9936 14.4854 14.5194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7464 0.4117 ( 1743 PWs) bands (ev): -13.4854 -13.4854 -8.5773 -8.5773 -1.7596 -1.7531 -1.4635 -1.4566 -1.1792 -1.1596 -0.5587 -0.5315 -0.3346 -0.3111 0.0570 0.1301 0.2832 0.3507 1.4758 1.4767 3.1698 3.1794 4.6098 4.6176 5.7850 5.7850 9.2502 9.2578 12.5755 12.5906 14.0259 14.0272 14.3622 14.3659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7464 0.6315 ( 1754 PWs) bands (ev): -13.4854 -13.4846 -8.5798 -8.5782 -1.7768 -1.7160 -1.4504 -1.3630 -1.1852 -1.0685 -0.6839 -0.5757 -0.4505 -0.4073 0.1193 0.1967 0.4605 0.5286 1.3674 1.4287 2.8197 2.8352 4.7513 4.7706 5.7736 5.7956 9.7014 9.7243 12.6580 12.7369 13.6428 13.6766 14.1680 14.1987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7464 0.8513 ( 1755 PWs) bands (ev): -13.4862 -13.4851 -8.5771 -8.5748 -1.8250 -1.7564 -1.4229 -1.2973 -1.0452 -0.8839 -0.7771 -0.6124 -0.5358 -0.4160 0.0295 0.1361 0.6371 0.7140 1.2703 1.3711 2.5217 2.5489 4.5646 4.5835 6.0818 6.1111 10.4945 10.5386 12.1785 12.2759 13.3037 13.3425 14.4821 14.5096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7464-0.6872 ( 1751 PWs) bands (ev): -13.4870 -13.4862 -8.5700 -8.5684 -1.9410 -1.9078 -1.3496 -1.2303 -1.0300 -0.8227 -0.6321 -0.5105 -0.4740 -0.3302 -0.0683 0.0567 0.7115 0.7601 1.1345 1.1970 2.3845 2.4054 4.4350 4.4468 6.4923 6.5129 10.9426 10.9892 11.9079 11.9955 12.9085 12.9446 14.5586 14.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7464-0.4675 ( 1739 PWs) bands (ev): -13.4876 -13.4876 -8.5635 -8.5635 -1.9753 -1.9727 -1.2961 -1.2833 -0.9831 -0.9624 -0.5226 -0.4774 -0.3430 -0.3111 -0.0440 -0.0058 0.7792 0.8076 0.9916 0.9934 2.4936 2.5050 4.3750 4.3805 6.6539 6.6539 10.5404 10.5586 12.5229 12.5340 12.7629 12.7968 14.2959 14.2967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7464-0.2477 ( 1740 PWs) bands (ev): -13.4887 -13.4879 -8.5636 -8.5620 -1.8943 -1.8573 -1.3825 -1.2622 -1.0997 -0.9077 -0.6493 -0.5449 -0.4984 -0.4019 -0.0387 0.0241 0.7160 0.7744 1.1402 1.1960 2.7717 2.7868 4.3360 4.3401 6.3154 6.3352 10.2033 10.2218 12.4860 12.5439 13.3988 13.4261 14.3959 14.4347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7464-0.0279 ( 1747 PWs) bands (ev): -13.4887 -13.4876 -8.5680 -8.5657 -1.7416 -1.6399 -1.4677 -1.3366 -1.1256 -0.9657 -0.8979 -0.7414 -0.5643 -0.4417 0.0218 0.0752 0.6597 0.7357 1.3190 1.4059 3.0554 3.0734 4.5419 4.5608 5.6767 5.7092 9.8087 9.8281 12.6435 12.7138 13.8667 13.8701 14.4782 14.5414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5487 0.0960 ( 1750 PWs) bands (ev): -13.5349 -13.5337 -8.6143 -8.6120 -1.7311 -1.6341 -1.4279 -1.3178 -1.1631 -1.1109 -0.9195 -0.7243 -0.5096 -0.3888 -0.2125 -0.1551 0.8140 0.9074 1.2969 1.3489 3.0967 3.1094 5.0671 5.0937 5.9607 5.9860 9.6212 9.6269 12.6632 12.6902 13.7113 13.7301 14.8665 14.9652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5487 0.3157 ( 1743 PWs) bands (ev): -13.5153 -13.5145 -8.5951 -8.5934 -1.7799 -1.7659 -1.4021 -1.3641 -1.0909 -1.0772 -0.7719 -0.6126 -0.4047 -0.3768 -0.2277 -0.2087 0.6950 0.7743 1.3178 1.3472 3.2442 3.2487 4.6129 4.6305 6.1290 6.1341 9.4759 9.4759 12.7629 12.7696 13.7331 13.7347 14.5567 14.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5487 0.5355 ( 1751 PWs) bands (ev): -13.4884 -13.4876 -8.5672 -8.5656 -1.7982 -1.7460 -1.4470 -1.3449 -1.1856 -1.0310 -0.6792 -0.5698 -0.5180 -0.4249 -0.0049 0.0586 0.6466 0.7172 1.2374 1.2903 3.0926 3.1052 4.4792 4.4829 5.8743 5.8918 9.6621 9.6751 12.9665 13.0613 13.5394 13.5891 14.2420 14.2807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5487 0.7553 ( 1757 PWs) bands (ev): -13.4698 -13.4687 -8.5469 -8.5446 -1.7740 -1.6941 -1.4836 -1.3393 -1.1219 -0.8946 -0.7746 -0.6669 -0.5669 -0.4328 0.0792 0.1290 0.6029 0.6325 1.4327 1.5318 2.6403 2.6719 4.5198 4.5257 5.6613 5.6909 10.0644 10.0960 12.3288 12.4074 13.8855 13.9309 14.5674 14.5790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5487-0.7832 ( 1744 PWs) bands (ev): -13.4699 -13.4688 -8.5454 -8.5431 -1.8171 -1.7509 -1.4556 -1.3036 -1.0809 -0.8287 -0.7223 -0.6625 -0.5630 -0.4145 0.0308 0.1078 0.5587 0.6097 1.5027 1.6117 2.4387 2.4833 4.4280 4.4325 5.8958 5.9262 10.3472 10.3876 12.0278 12.1048 13.6526 13.6826 14.8422 14.8707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5487-0.5634 ( 1740 PWs) bands (ev): -13.4887 -13.4879 -8.5636 -8.5620 -1.8943 -1.8573 -1.3825 -1.2622 -1.0997 -0.9077 -0.6493 -0.5449 -0.4984 -0.4019 -0.0387 0.0241 0.7160 0.7744 1.1402 1.1960 2.7717 2.7868 4.3360 4.3401 6.3154 6.3352 10.2033 10.2218 12.4860 12.5439 13.3988 13.4261 14.3959 14.4347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5487-0.3436 ( 1741 PWs) bands (ev): -13.5157 -13.5148 -8.5916 -8.5899 -1.8927 -1.8762 -1.3324 -1.2992 -0.9984 -0.9962 -0.7129 -0.5550 -0.4185 -0.3579 -0.2167 -0.2024 0.8191 0.8949 1.0908 1.1265 3.0574 3.0597 4.3694 4.3848 6.5480 6.5527 9.9582 9.9631 12.9876 12.9887 13.2664 13.2699 14.3407 14.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5487-0.1238 ( 1752 PWs) bands (ev): -13.5350 -13.5338 -8.6129 -8.6105 -1.7949 -1.7273 -1.3797 -1.2838 -1.1263 -1.0483 -0.8720 -0.7076 -0.5119 -0.3779 -0.2100 -0.1569 0.8715 0.9741 1.1775 1.2377 3.0633 3.0758 4.8091 4.8322 6.2548 6.2756 9.8139 9.8187 12.8740 12.9051 13.4055 13.4233 14.8375 14.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3509-0.0000 ( 1737 PWs) bands (ev): -13.6001 -13.5988 -8.6740 -8.6717 -1.8986 -1.8405 -1.4011 -1.3409 -1.1816 -1.0645 -0.7461 -0.5892 -0.5580 -0.4070 -0.1965 -0.1833 1.0194 1.1101 1.2485 1.2950 2.6938 2.7049 5.8618 5.8882 6.5107 6.5328 9.5869 9.5885 12.6706 12.6782 13.6600 13.6846 14.4319 14.4650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3509 0.2198 ( 1742 PWs) bands (ev): -13.5810 -13.5798 -8.6564 -8.6540 -1.8618 -1.8191 -1.3773 -1.2922 -1.1661 -1.0435 -0.8162 -0.6394 -0.5219 -0.3809 -0.2329 -0.2319 0.9797 1.0559 1.2331 1.2721 2.8328 2.8345 5.4116 5.4338 6.6007 6.6071 9.6620 9.6639 12.7427 12.7510 13.5509 13.5517 14.6672 14.7207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3509 0.4396 ( 1752 PWs) bands (ev): -13.5350 -13.5338 -8.6129 -8.6105 -1.7949 -1.7273 -1.3797 -1.2838 -1.1263 -1.0483 -0.8720 -0.7076 -0.5119 -0.3779 -0.2100 -0.1569 0.8715 0.9741 1.1775 1.2377 3.0633 3.0758 4.8091 4.8322 6.2548 6.2756 9.8139 9.8187 12.8740 12.9051 13.4055 13.4233 14.8375 14.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3509 0.6594 ( 1747 PWs) bands (ev): -13.4887 -13.4876 -8.5680 -8.5657 -1.7416 -1.6399 -1.4677 -1.3366 -1.1256 -0.9657 -0.8979 -0.7414 -0.5643 -0.4417 0.0218 0.0752 0.6597 0.7357 1.3190 1.4059 3.0554 3.0734 4.5419 4.5608 5.6767 5.7092 9.8087 9.8281 12.6435 12.7138 13.8667 13.8701 14.4782 14.5414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3509-0.8791 ( 1754 PWs) bands (ev): -13.4695 -13.4684 -8.5490 -8.5467 -1.7181 -1.6078 -1.5156 -1.3852 -1.1652 -0.9648 -0.8382 -0.6403 -0.5890 -0.4805 0.1129 0.1785 0.5261 0.5861 1.4834 1.5826 2.9117 2.9381 4.5336 4.5542 5.4002 5.4394 9.7470 9.7741 12.4986 12.5782 14.0953 14.1122 14.4549 14.4790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3509-0.6594 ( 1747 PWs) bands (ev): -13.4887 -13.4876 -8.5680 -8.5657 -1.7416 -1.6399 -1.4677 -1.3366 -1.1256 -0.9657 -0.8979 -0.7414 -0.5643 -0.4417 0.0218 0.0752 0.6597 0.7357 1.3190 1.4059 3.0554 3.0734 4.5419 4.5608 5.6767 5.7092 9.8087 9.8281 12.6435 12.7138 13.8667 13.8701 14.4782 14.5414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3509-0.4396 ( 1752 PWs) bands (ev): -13.5350 -13.5338 -8.6129 -8.6105 -1.7949 -1.7273 -1.3797 -1.2838 -1.1263 -1.0483 -0.8720 -0.7076 -0.5119 -0.3779 -0.2100 -0.1569 0.8715 0.9741 1.1775 1.2377 3.0633 3.0758 4.8091 4.8322 6.2548 6.2756 9.8139 9.8187 12.8740 12.9051 13.4055 13.4233 14.8375 14.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3509-0.2198 ( 1742 PWs) bands (ev): -13.5810 -13.5798 -8.6564 -8.6540 -1.8618 -1.8191 -1.3773 -1.2922 -1.1661 -1.0435 -0.8162 -0.6394 -0.5219 -0.3809 -0.2329 -0.2319 0.9797 1.0559 1.2331 1.2721 2.8328 2.8345 5.4116 5.4338 6.6007 6.6071 9.6620 9.6639 12.7427 12.7510 13.5509 13.5517 14.6672 14.7207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3064-0.1919 ( 1739 PWs) bands (ev): -13.5794 -13.5782 -8.6641 -8.6617 -1.7931 -1.7414 -1.4014 -1.3125 -1.2048 -1.0906 -0.8622 -0.6699 -0.5043 -0.3858 -0.2353 -0.2253 0.8858 0.9616 1.4211 1.4547 2.7694 2.7707 5.7246 5.7477 6.2877 6.2945 9.6134 9.6181 12.2058 12.2114 14.1014 14.1021 14.6033 14.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3064 0.0279 ( 1744 PWs) bands (ev): -13.5971 -13.5958 -8.6873 -8.6850 -1.8668 -1.8025 -1.4217 -1.3568 -1.1846 -1.0617 -0.7436 -0.5856 -0.5472 -0.4111 -0.1811 -0.1618 0.9965 1.0767 1.3316 1.3832 2.6035 2.6154 5.7296 5.7532 6.5946 6.6149 9.7510 9.7536 12.4467 12.4545 13.8115 13.8353 14.2370 14.2744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3064 0.2477 ( 1748 PWs) bands (ev): -13.5775 -13.5763 -8.6710 -8.6687 -1.8858 -1.8456 -1.3658 -1.2844 -1.1283 -0.9928 -0.7632 -0.5981 -0.5285 -0.3841 -0.2026 -0.1930 1.0652 1.1170 1.1630 1.1857 2.7142 2.7190 5.1259 5.1483 6.8454 6.8517 10.0209 10.0218 13.0463 13.0503 13.0881 13.0901 14.3575 14.4106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3064 0.4675 ( 1749 PWs) bands (ev): -13.5322 -13.5310 -8.6238 -8.6214 -1.8539 -1.8003 -1.3444 -1.2452 -1.0525 -0.9616 -0.8248 -0.6627 -0.4988 -0.3787 -0.1807 -0.1330 0.8443 0.9397 1.1694 1.2443 2.8483 2.8628 4.6301 4.6530 6.5504 6.5717 10.2669 10.2802 12.4608 12.5008 13.4185 13.4361 14.5537 14.6150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3064-1.0710 ( 1740 PWs) bands (ev): -13.4874 -13.4863 -8.5725 -8.5702 -1.7895 -1.7103 -1.4350 -1.3008 -1.0842 -0.9334 -0.8312 -0.6680 -0.5474 -0.4468 0.0316 0.1048 0.6046 0.6867 1.3372 1.4306 2.7996 2.8198 4.4622 4.4819 5.9767 6.0093 10.0764 10.1079 12.3977 12.4803 13.5720 13.5923 14.5479 14.5778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3064-0.8513 ( 1752 PWs) bands (ev): -13.4696 -13.4685 -8.5483 -8.5461 -1.7337 -1.6340 -1.5076 -1.3672 -1.1595 -0.9491 -0.8185 -0.6517 -0.5831 -0.4608 0.1076 0.1585 0.5697 0.6138 1.4421 1.5401 2.8476 2.8721 4.5223 4.5392 5.4844 5.5199 9.8184 9.8470 12.5302 12.6168 13.9784 14.0160 14.4508 14.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3064-0.6315 ( 1749 PWs) bands (ev): -13.4892 -13.4881 -8.5661 -8.5638 -1.7158 -1.5912 -1.4956 -1.3624 -1.1512 -0.9686 -0.9315 -0.7755 -0.5681 -0.4379 0.0190 0.0640 0.7181 0.7854 1.2719 1.3547 3.1663 3.1832 4.6556 4.6745 5.4683 5.5015 9.7056 9.7203 12.9069 12.9941 13.7842 13.8109 14.4388 14.5194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3064-0.4117 ( 1750 PWs) bands (ev): -13.5349 -13.5337 -8.6143 -8.6120 -1.7311 -1.6341 -1.4279 -1.3178 -1.1631 -1.1109 -0.9195 -0.7243 -0.5096 -0.3888 -0.2125 -0.1551 0.8140 0.9074 1.2969 1.3489 3.0967 3.1094 5.0671 5.0937 5.9607 5.9860 9.6212 9.6269 12.6632 12.6902 13.7113 13.7301 14.8665 14.9652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1087-0.2879 ( 1744 PWs) bands (ev): -13.5971 -13.5958 -8.6873 -8.6850 -1.8668 -1.8025 -1.4217 -1.3568 -1.1846 -1.0617 -0.7436 -0.5856 -0.5472 -0.4111 -0.1811 -0.1618 0.9965 1.0767 1.3316 1.3832 2.6035 2.6154 5.7296 5.7532 6.5946 6.6149 9.7510 9.7536 12.4467 12.4545 13.8115 13.8353 14.2370 14.2744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1087-0.0681 ( 1737 PWs) bands (ev): -13.6381 -13.6373 -8.7475 -8.7459 -1.9977 -1.9632 -1.3967 -1.3931 -1.1485 -1.0966 -0.6292 -0.5720 -0.4624 -0.4296 -0.0443 -0.0314 1.1324 1.1893 1.4847 1.5047 2.1916 2.2006 6.5472 6.5508 6.6091 6.6253 9.5236 9.5244 12.4982 12.5146 13.4726 13.4784 14.1835 14.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1087 0.1517 ( 1739 PWs) bands (ev): -13.6351 -13.6342 -8.7609 -8.7593 -1.9695 -1.9349 -1.4177 -1.4062 -1.1534 -1.0838 -0.6047 -0.5709 -0.4678 -0.4394 -0.0158 -0.0058 1.2995 1.3118 1.3503 1.3924 2.1563 2.1636 6.1374 6.1536 6.9178 6.9222 9.6514 9.6545 12.6732 12.6808 13.4411 13.4422 13.8728 13.8866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1087 0.3715 ( 1739 PWs) bands (ev): -13.5898 -13.5885 -8.7191 -8.7168 -1.8013 -1.7216 -1.4585 -1.3756 -1.1977 -1.0631 -0.7295 -0.5653 -0.5303 -0.4189 -0.1301 -0.0973 1.0135 1.0818 1.4314 1.4858 2.3921 2.4076 5.5642 5.5867 6.6248 6.6441 10.1969 10.2016 12.1852 12.2005 13.5830 13.5882 14.0363 14.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1087-1.1670 ( 1745 PWs) bands (ev): -13.5279 -13.5266 -8.6439 -8.6415 -1.7393 -1.6482 -1.4383 -1.3235 -1.0820 -1.0207 -0.9207 -0.6471 -0.4719 -0.4060 -0.1224 -0.0602 0.7178 0.7930 1.4459 1.5101 2.6366 2.6561 5.0979 5.1245 6.1005 6.1282 10.1480 10.1726 12.1180 12.1585 13.8090 13.8208 14.1472 14.1851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1087-0.9472 ( 1754 PWs) bands (ev): -13.4854 -13.4846 -8.5798 -8.5782 -1.7768 -1.7160 -1.4504 -1.3630 -1.1852 -1.0685 -0.6839 -0.5757 -0.4505 -0.4073 0.1193 0.1967 0.4605 0.5286 1.3674 1.4287 2.8197 2.8352 4.7513 4.7706 5.7736 5.7956 9.7014 9.7243 12.6580 12.7369 13.6428 13.6766 14.1680 14.1987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1087-0.7274 ( 1751 PWs) bands (ev): -13.4884 -13.4876 -8.5672 -8.5656 -1.7982 -1.7460 -1.4470 -1.3449 -1.1856 -1.0310 -0.6792 -0.5698 -0.5180 -0.4249 -0.0049 0.0586 0.6466 0.7172 1.2374 1.2903 3.0926 3.1052 4.4792 4.4829 5.8743 5.8918 9.6621 9.6751 12.9665 13.0613 13.5394 13.5891 14.2420 14.2807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1087-0.5076 ( 1752 PWs) bands (ev): -13.5350 -13.5338 -8.6129 -8.6105 -1.7949 -1.7273 -1.3797 -1.2838 -1.1263 -1.0483 -0.8720 -0.7076 -0.5119 -0.3779 -0.2100 -0.1569 0.8715 0.9741 1.1775 1.2377 3.0633 3.0758 4.8091 4.8322 6.2548 6.2756 9.8139 9.8187 12.8740 12.9051 13.4055 13.4233 14.8375 14.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0890-0.3838 ( 1748 PWs) bands (ev): -13.5775 -13.5763 -8.6710 -8.6687 -1.8858 -1.8456 -1.3658 -1.2844 -1.1283 -0.9928 -0.7632 -0.5981 -0.5285 -0.3841 -0.2026 -0.1930 1.0652 1.1170 1.1630 1.1857 2.7142 2.7190 5.1259 5.1483 6.8454 6.8517 10.0209 10.0218 13.0463 13.0503 13.0881 13.0901 14.3575 14.4106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0890-0.1640 ( 1739 PWs) bands (ev): -13.6351 -13.6342 -8.7609 -8.7593 -1.9695 -1.9349 -1.4177 -1.4062 -1.1534 -1.0838 -0.6047 -0.5709 -0.4678 -0.4394 -0.0158 -0.0058 1.2995 1.3118 1.3503 1.3924 2.1563 2.1636 6.1374 6.1536 6.9178 6.9222 9.6514 9.6545 12.6732 12.6808 13.4411 13.4422 13.8728 13.8866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0890 0.0558 ( 1735 PWs) bands (ev): -13.6552 -13.6552 -8.8109 -8.8109 -1.9968 -1.9968 -1.4216 -1.4210 -1.1306 -1.1306 -0.5610 -0.5610 -0.4321 -0.4309 0.0896 0.0896 1.5051 1.5058 1.5231 1.5231 1.7769 1.7769 6.7211 6.7211 6.7240 6.7241 9.4475 9.4475 12.1246 12.1246 13.9521 13.9521 13.9895 13.9912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0890 0.2756 ( 1725 PWs) bands (ev): -13.6275 -13.6267 -8.7943 -8.7926 -1.8476 -1.7968 -1.4513 -1.4508 -1.2060 -1.1420 -0.6195 -0.5606 -0.4710 -0.4402 0.0155 0.0338 1.2183 1.2678 1.6537 1.6713 1.9417 1.9484 6.3734 6.3765 6.4654 6.4815 9.9412 9.9437 12.0702 12.0909 13.3240 13.3257 14.2849 14.2858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0890-1.2629 ( 1730 PWs) bands (ev): -13.5671 -13.5658 -8.7174 -8.7150 -1.6974 -1.6368 -1.4534 -1.3708 -1.1867 -1.0768 -0.8211 -0.6170 -0.4751 -0.3961 -0.1359 -0.0774 0.8756 0.9352 1.6438 1.6722 2.2769 2.2846 5.7767 5.8020 6.0800 6.0883 10.5275 10.5443 11.7262 11.7306 13.4829 13.4972 14.1404 14.1423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0890-1.0432 ( 1741 PWs) bands (ev): -13.5084 -13.5075 -8.6239 -8.6221 -1.8026 -1.7785 -1.3897 -1.3294 -1.0619 -1.0330 -0.7644 -0.5789 -0.3759 -0.3368 -0.0475 0.0123 0.5521 0.6017 1.4639 1.4880 2.5498 2.5633 5.0843 5.1058 6.0131 6.0186 10.0239 10.0471 12.3970 12.4417 13.6889 13.6975 13.7811 13.8131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0890-0.8234 ( 1753 PWs) bands (ev): -13.4865 -13.4865 -8.5704 -8.5704 -1.8751 -1.8697 -1.3834 -1.3690 -1.1019 -1.0746 -0.5521 -0.5093 -0.3419 -0.3113 0.0408 0.1067 0.5098 0.5642 1.2294 1.2309 2.7939 2.8074 4.5340 4.5427 6.2072 6.2072 9.7829 9.7968 13.0589 13.1265 13.2549 13.2639 13.8485 13.8779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0890-0.6036 ( 1741 PWs) bands (ev): -13.5157 -13.5148 -8.5916 -8.5899 -1.8927 -1.8762 -1.3324 -1.2992 -0.9984 -0.9962 -0.7129 -0.5550 -0.4185 -0.3579 -0.2167 -0.2024 0.8191 0.8949 1.0908 1.1265 3.0574 3.0597 4.3694 4.3848 6.5480 6.5527 9.9582 9.9631 12.9876 12.9887 13.2665 13.2699 14.3407 14.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2868-0.4798 ( 1749 PWs) bands (ev): -13.5322 -13.5310 -8.6238 -8.6214 -1.8539 -1.8003 -1.3444 -1.2452 -1.0525 -0.9616 -0.8248 -0.6627 -0.4988 -0.3787 -0.1807 -0.1330 0.8443 0.9397 1.1694 1.2443 2.8483 2.8628 4.6301 4.6530 6.5504 6.5717 10.2669 10.2802 12.4608 12.5008 13.4185 13.4361 14.5537 14.6150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2868-0.2600 ( 1739 PWs) bands (ev): -13.5898 -13.5885 -8.7191 -8.7168 -1.8013 -1.7216 -1.4585 -1.3756 -1.1977 -1.0631 -0.7295 -0.5653 -0.5303 -0.4189 -0.1301 -0.0973 1.0135 1.0818 1.4314 1.4858 2.3921 2.4076 5.5642 5.5867 6.6248 6.6441 10.1969 10.2016 12.1852 12.2005 13.5830 13.5882 14.0363 14.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2868-0.0402 ( 1725 PWs) bands (ev): -13.6275 -13.6267 -8.7943 -8.7926 -1.8476 -1.7968 -1.4513 -1.4508 -1.2060 -1.1420 -0.6195 -0.5606 -0.4710 -0.4402 0.0155 0.0338 1.2183 1.2678 1.6537 1.6713 1.9417 1.9484 6.3734 6.3765 6.4654 6.4815 9.9412 9.9437 12.0702 12.0909 13.3240 13.3257 14.2849 14.2858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2868 0.1796 ( 1720 PWs) bands (ev): -13.6244 -13.6235 -8.8074 -8.8058 -1.8274 -1.7784 -1.4637 -1.4545 -1.2043 -1.1273 -0.5930 -0.5548 -0.4752 -0.4507 0.0536 0.0680 1.3426 1.3779 1.4728 1.4882 1.9817 1.9842 5.9948 6.0119 6.7422 6.7468 10.0908 10.0981 12.0683 12.0730 13.5349 13.5364 13.9383 13.9512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2868-1.3589 ( 1737 PWs) bands (ev): -13.5824 -13.5812 -8.7505 -8.7482 -1.7560 -1.6652 -1.4807 -1.3789 -1.2035 -1.0639 -0.7062 -0.5372 -0.5168 -0.4236 -0.0438 -0.0012 1.0387 1.0912 1.4693 1.5282 2.1863 2.2096 5.5434 5.5664 6.4959 6.5130 10.7824 10.7927 12.0733 12.0914 13.1406 13.1568 13.7033 13.7243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2868-1.1391 ( 1743 PWs) bands (ev): -13.5251 -13.5238 -8.6547 -8.6523 -1.8024 -1.7369 -1.4040 -1.3170 -1.0086 -0.9338 -0.8703 -0.5918 -0.4409 -0.3978 -0.0567 0.0190 0.7550 0.8134 1.3316 1.4061 2.3966 2.4215 5.0998 5.1236 6.1860 6.2061 10.7779 10.8150 12.2728 12.3459 13.1950 13.2338 13.5408 13.5937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2868-0.9193 ( 1748 PWs) bands (ev): -13.4858 -13.4850 -8.5763 -8.5746 -1.8724 -1.8306 -1.3961 -1.2925 -1.0992 -0.9494 -0.6537 -0.5443 -0.4457 -0.3691 0.0510 0.1460 0.6399 0.6986 1.1852 1.2513 2.5036 2.5240 4.6520 4.6663 6.1401 6.1577 10.3126 10.3414 12.4693 12.5510 13.3382 13.4026 13.9128 13.9734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2868-0.6995 ( 1740 PWs) bands (ev): -13.4887 -13.4879 -8.5636 -8.5620 -1.8943 -1.8573 -1.3825 -1.2622 -1.0997 -0.9077 -0.6493 -0.5449 -0.4984 -0.4019 -0.0387 0.0241 0.7160 0.7744 1.1402 1.1960 2.7717 2.7868 4.3360 4.3401 6.3154 6.3352 10.2033 10.2218 12.4860 12.5439 13.3988 13.4261 14.3959 14.4347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0974 0.1919 ( 1740 PWs) bands (ev): -13.4874 -13.4863 -8.5725 -8.5702 -1.7895 -1.7103 -1.4350 -1.3008 -1.0842 -0.9334 -0.8312 -0.6680 -0.5474 -0.4468 0.0316 0.1048 0.6046 0.6867 1.3372 1.4306 2.7996 2.8198 4.4622 4.4819 5.9767 6.0093 10.0764 10.1079 12.3977 12.4803 13.5720 13.5923 14.5479 14.5778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0974 0.4117 ( 1745 PWs) bands (ev): -13.5279 -13.5266 -8.6439 -8.6415 -1.7393 -1.6482 -1.4383 -1.3235 -1.0820 -1.0207 -0.9207 -0.6471 -0.4719 -0.4060 -0.1224 -0.0602 0.7178 0.7930 1.4459 1.5101 2.6366 2.6561 5.0979 5.1245 6.1005 6.1282 10.1480 10.1726 12.1180 12.1585 13.8090 13.8208 14.1472 14.1851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0974 0.6315 ( 1730 PWs) bands (ev): -13.5671 -13.5658 -8.7174 -8.7150 -1.6974 -1.6368 -1.4534 -1.3708 -1.1867 -1.0768 -0.8211 -0.6170 -0.4751 -0.3961 -0.1359 -0.0774 0.8756 0.9352 1.6438 1.6722 2.2769 2.2846 5.7767 5.8020 6.0800 6.0883 10.5275 10.5443 11.7262 11.7306 13.4829 13.4972 14.1404 14.1423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0974 0.8513 ( 1737 PWs) bands (ev): -13.5824 -13.5812 -8.7505 -8.7482 -1.7560 -1.6652 -1.4807 -1.3789 -1.2035 -1.0639 -0.7062 -0.5372 -0.5168 -0.4236 -0.0438 -0.0012 1.0387 1.0912 1.4693 1.5282 2.1863 2.2096 5.5434 5.5664 6.4959 6.5130 10.7824 10.7927 12.0733 12.0914 13.1406 13.1568 13.7033 13.7243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0974-0.6872 ( 1734 PWs) bands (ev): -13.5651 -13.5639 -8.7242 -8.7218 -1.8334 -1.7907 -1.3753 -1.3000 -1.0952 -0.9877 -0.7268 -0.5589 -0.4733 -0.3975 -0.0600 -0.0053 0.9624 1.0132 1.3544 1.3840 2.2735 2.2871 5.1854 5.2082 6.6424 6.6490 11.0933 11.1120 12.4850 12.5161 12.9919 13.0412 13.1207 13.1307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0974-0.4675 ( 1741 PWs) bands (ev): -13.5252 -13.5240 -8.6533 -8.6509 -1.8578 -1.8047 -1.3668 -1.2844 -0.9703 -0.8901 -0.8226 -0.5733 -0.4307 -0.3863 -0.0593 0.0197 0.8208 0.8668 1.1962 1.2774 2.3671 2.3919 4.9258 4.9483 6.3988 6.4169 11.2556 11.2984 12.2332 12.3102 12.8636 12.9140 13.3768 13.4406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0974-0.2477 ( 1752 PWs) bands (ev): -13.4857 -13.4846 -8.5789 -8.5766 -1.8369 -1.7713 -1.4220 -1.3040 -1.0265 -0.8593 -0.7593 -0.5987 -0.5300 -0.3843 0.0189 0.1488 0.6763 0.7460 1.2286 1.3339 2.3891 2.4222 4.6614 4.6781 6.0642 6.0893 10.8414 10.8952 11.8502 11.9343 13.3857 13.4320 14.3431 14.3874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0974-0.0279 ( 1744 PWs) bands (ev): -13.4699 -13.4688 -8.5454 -8.5431 -1.8171 -1.7509 -1.4556 -1.3036 -1.0809 -0.8287 -0.7223 -0.6625 -0.5630 -0.4145 0.0308 0.1078 0.5587 0.6097 1.5027 1.6117 2.4387 2.4833 4.4280 4.4325 5.8958 5.9262 10.3472 10.3876 12.0278 12.1048 13.6526 13.6826 14.8422 14.8707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8996 0.0960 ( 1752 PWs) bands (ev): -13.4696 -13.4685 -8.5483 -8.5461 -1.7337 -1.6340 -1.5076 -1.3672 -1.1595 -0.9491 -0.8185 -0.6517 -0.5831 -0.4608 0.1076 0.1585 0.5697 0.6138 1.4421 1.5401 2.8476 2.8721 4.5223 4.5392 5.4844 5.5199 9.8184 9.8470 12.5302 12.6168 13.9784 14.0160 14.4508 14.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8996 0.3157 ( 1754 PWs) bands (ev): -13.4854 -13.4846 -8.5798 -8.5782 -1.7768 -1.7160 -1.4504 -1.3630 -1.1852 -1.0685 -0.6839 -0.5757 -0.4505 -0.4073 0.1193 0.1967 0.4605 0.5286 1.3674 1.4287 2.8197 2.8352 4.7513 4.7706 5.7736 5.7956 9.7014 9.7243 12.6580 12.7369 13.6428 13.6766 14.1680 14.1987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8996 0.5355 ( 1741 PWs) bands (ev): -13.5084 -13.5075 -8.6239 -8.6221 -1.8026 -1.7785 -1.3897 -1.3294 -1.0619 -1.0330 -0.7644 -0.5789 -0.3759 -0.3368 -0.0475 0.0123 0.5521 0.6017 1.4639 1.4880 2.5498 2.5633 5.0843 5.1058 6.0131 6.0186 10.0239 10.0471 12.3970 12.4417 13.6889 13.6975 13.7811 13.8131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8996 0.7553 ( 1743 PWs) bands (ev): -13.5251 -13.5238 -8.6547 -8.6523 -1.8024 -1.7369 -1.4040 -1.3170 -1.0086 -0.9338 -0.8703 -0.5918 -0.4409 -0.3978 -0.0567 0.0190 0.7550 0.8134 1.3316 1.4061 2.3966 2.4215 5.0998 5.1236 6.1860 6.2061 10.7779 10.8150 12.2728 12.3459 13.1950 13.2338 13.5408 13.5937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8996-0.7832 ( 1741 PWs) bands (ev): -13.5252 -13.5240 -8.6533 -8.6509 -1.8578 -1.8047 -1.3668 -1.2844 -0.9703 -0.8901 -0.8226 -0.5733 -0.4307 -0.3863 -0.0593 0.0197 0.8208 0.8668 1.1962 1.2774 2.3671 2.3919 4.9258 4.9483 6.3988 6.4169 11.2556 11.2984 12.2332 12.3102 12.8636 12.9140 13.3768 13.4406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8996-0.5634 ( 1751 PWs) bands (ev): -13.5088 -13.5079 -8.6204 -8.6186 -1.9111 -1.8884 -1.3273 -1.2754 -0.9498 -0.9315 -0.7251 -0.5230 -0.3645 -0.3250 -0.0686 0.0233 0.6771 0.7117 1.2351 1.2616 2.3861 2.4004 4.8038 4.8229 6.4365 6.4413 10.7524 10.7840 12.5563 12.6406 12.9702 12.9812 13.4399 13.4980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8996-0.3436 ( 1748 PWs) bands (ev): -13.4858 -13.4850 -8.5763 -8.5746 -1.8724 -1.8306 -1.3961 -1.2925 -1.0992 -0.9494 -0.6537 -0.5443 -0.4457 -0.3691 0.0510 0.1460 0.6399 0.6986 1.1852 1.2513 2.5036 2.5240 4.6520 4.6663 6.1401 6.1577 10.3126 10.3414 12.4693 12.5510 13.3382 13.4026 13.9128 13.9734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8996-0.1238 ( 1757 PWs) bands (ev): -13.4698 -13.4687 -8.5469 -8.5446 -1.7740 -1.6941 -1.4836 -1.3393 -1.1219 -0.8946 -0.7746 -0.6669 -0.5669 -0.4328 0.0792 0.1290 0.6029 0.6325 1.4327 1.5318 2.6403 2.6719 4.5198 4.5257 5.6613 5.6909 10.0644 10.0960 12.3288 12.4074 13.8855 13.9309 14.5674 14.5790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7019-0.0000 ( 1749 PWs) bands (ev): -13.4892 -13.4881 -8.5661 -8.5638 -1.7158 -1.5912 -1.4956 -1.3624 -1.1512 -0.9686 -0.9315 -0.7755 -0.5681 -0.4379 0.0190 0.0640 0.7181 0.7854 1.2719 1.3547 3.1663 3.1832 4.6556 4.6745 5.4683 5.5015 9.7056 9.7203 12.9069 12.9941 13.7842 13.8109 14.4388 14.5194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7019 0.2198 ( 1751 PWs) bands (ev): -13.4884 -13.4876 -8.5672 -8.5656 -1.7982 -1.7460 -1.4470 -1.3449 -1.1856 -1.0310 -0.6792 -0.5698 -0.5180 -0.4249 -0.0049 0.0586 0.6466 0.7172 1.2374 1.2903 3.0926 3.1052 4.4792 4.4829 5.8743 5.8918 9.6621 9.6751 12.9665 13.0613 13.5394 13.5891 14.2420 14.2807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7019 0.4396 ( 1753 PWs) bands (ev): -13.4865 -13.4865 -8.5704 -8.5704 -1.8751 -1.8697 -1.3834 -1.3690 -1.1019 -1.0746 -0.5521 -0.5093 -0.3419 -0.3113 0.0408 0.1067 0.5098 0.5642 1.2294 1.2309 2.7939 2.8074 4.5340 4.5427 6.2072 6.2072 9.7829 9.7968 13.0589 13.1265 13.2549 13.2639 13.8485 13.8779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7019 0.6594 ( 1748 PWs) bands (ev): -13.4858 -13.4850 -8.5763 -8.5746 -1.8724 -1.8306 -1.3961 -1.2925 -1.0992 -0.9494 -0.6537 -0.5443 -0.4457 -0.3691 0.0510 0.1460 0.6399 0.6986 1.1852 1.2513 2.5036 2.5240 4.6520 4.6663 6.1401 6.1577 10.3126 10.3414 12.4693 12.5510 13.3382 13.4026 13.9128 13.9734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7019-0.8791 ( 1752 PWs) bands (ev): -13.4857 -13.4846 -8.5789 -8.5766 -1.8369 -1.7713 -1.4220 -1.3040 -1.0265 -0.8593 -0.7593 -0.5987 -0.5300 -0.3843 0.0189 0.1488 0.6763 0.7460 1.2286 1.3339 2.3891 2.4222 4.6614 4.6781 6.0642 6.0893 10.8414 10.8952 11.8502 11.9343 13.3857 13.4320 14.3431 14.3874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7019-0.6594 ( 1748 PWs) bands (ev): -13.4858 -13.4850 -8.5763 -8.5746 -1.8724 -1.8306 -1.3961 -1.2925 -1.0992 -0.9494 -0.6537 -0.5443 -0.4457 -0.3691 0.0510 0.1460 0.6399 0.6986 1.1852 1.2513 2.5036 2.5240 4.6520 4.6663 6.1401 6.1577 10.3126 10.3414 12.4693 12.5510 13.3382 13.4026 13.9128 13.9734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7019-0.4396 ( 1753 PWs) bands (ev): -13.4865 -13.4865 -8.5704 -8.5704 -1.8751 -1.8697 -1.3834 -1.3690 -1.1019 -1.0746 -0.5521 -0.5093 -0.3419 -0.3113 0.0408 0.1067 0.5098 0.5642 1.2294 1.2309 2.7939 2.8074 4.5340 4.5427 6.2072 6.2072 9.7829 9.7968 13.0589 13.1265 13.2549 13.2639 13.8485 13.8779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7019-0.2198 ( 1751 PWs) bands (ev): -13.4884 -13.4876 -8.5672 -8.5656 -1.7982 -1.7460 -1.4470 -1.3449 -1.1856 -1.0310 -0.6792 -0.5698 -0.5180 -0.4249 -0.0049 0.0586 0.6466 0.7172 1.2374 1.2903 3.0926 3.1052 4.4792 4.4829 5.8743 5.8918 9.6621 9.6751 12.9665 13.0613 13.5394 13.5891 14.2420 14.2807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5042-0.0960 ( 1750 PWs) bands (ev): -13.5349 -13.5337 -8.6143 -8.6120 -1.7311 -1.6341 -1.4279 -1.3178 -1.1631 -1.1109 -0.9195 -0.7243 -0.5096 -0.3888 -0.2125 -0.1551 0.8140 0.9074 1.2969 1.3489 3.0967 3.1094 5.0671 5.0937 5.9607 5.9860 9.6212 9.6269 12.6632 12.6902 13.7113 13.7301 14.8665 14.9652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5042 0.1238 ( 1752 PWs) bands (ev): -13.5350 -13.5338 -8.6129 -8.6105 -1.7949 -1.7273 -1.3797 -1.2838 -1.1263 -1.0483 -0.8720 -0.7076 -0.5119 -0.3779 -0.2100 -0.1569 0.8715 0.9741 1.1775 1.2377 3.0633 3.0758 4.8091 4.8322 6.2548 6.2756 9.8139 9.8187 12.8740 12.9051 13.4055 13.4233 14.8375 14.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5042 0.3436 ( 1741 PWs) bands (ev): -13.5157 -13.5148 -8.5916 -8.5899 -1.8927 -1.8762 -1.3324 -1.2992 -0.9984 -0.9962 -0.7129 -0.5550 -0.4185 -0.3579 -0.2167 -0.2024 0.8191 0.8949 1.0908 1.1265 3.0574 3.0597 4.3694 4.3848 6.5480 6.5527 9.9582 9.9631 12.9876 12.9887 13.2664 13.2699 14.3407 14.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5042 0.5634 ( 1740 PWs) bands (ev): -13.4887 -13.4879 -8.5636 -8.5620 -1.8943 -1.8573 -1.3825 -1.2622 -1.0997 -0.9077 -0.6493 -0.5449 -0.4984 -0.4019 -0.0387 0.0241 0.7160 0.7744 1.1402 1.1960 2.7717 2.7868 4.3360 4.3401 6.3154 6.3352 10.2033 10.2218 12.4860 12.5439 13.3988 13.4261 14.3959 14.4347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5042-0.9751 ( 1744 PWs) bands (ev): -13.4699 -13.4688 -8.5454 -8.5431 -1.8171 -1.7509 -1.4556 -1.3036 -1.0809 -0.8287 -0.7223 -0.6625 -0.5630 -0.4145 0.0308 0.1078 0.5587 0.6097 1.5027 1.6117 2.4387 2.4833 4.4280 4.4325 5.8958 5.9262 10.3472 10.3876 12.0278 12.1048 13.6526 13.6826 14.8422 14.8707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5042-0.7553 ( 1757 PWs) bands (ev): -13.4698 -13.4687 -8.5469 -8.5446 -1.7740 -1.6941 -1.4836 -1.3393 -1.1219 -0.8946 -0.7746 -0.6669 -0.5669 -0.4328 0.0792 0.1290 0.6029 0.6325 1.4327 1.5318 2.6403 2.6719 4.5198 4.5257 5.6613 5.6909 10.0644 10.0960 12.3288 12.4074 13.8855 13.9309 14.5674 14.5790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5042-0.5355 ( 1751 PWs) bands (ev): -13.4884 -13.4876 -8.5672 -8.5656 -1.7982 -1.7460 -1.4470 -1.3449 -1.1856 -1.0310 -0.6792 -0.5698 -0.5180 -0.4249 -0.0049 0.0586 0.6466 0.7172 1.2374 1.2903 3.0926 3.1052 4.4792 4.4829 5.8743 5.8918 9.6621 9.6751 12.9665 13.0613 13.5394 13.5891 14.2420 14.2807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5042-0.3157 ( 1743 PWs) bands (ev): -13.5153 -13.5145 -8.5951 -8.5934 -1.7799 -1.7659 -1.4021 -1.3641 -1.0909 -1.0772 -0.7719 -0.6126 -0.4047 -0.3768 -0.2277 -0.2087 0.6950 0.7743 1.3178 1.3472 3.2442 3.2487 4.6129 4.6305 6.1290 6.1341 9.4759 9.4759 12.7629 12.7696 13.7331 13.7347 14.5567 14.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4596-0.2879 ( 1746 PWs) bands (ev): -13.5131 -13.5122 -8.6061 -8.6044 -1.6903 -1.6788 -1.4435 -1.3875 -1.1359 -1.1223 -0.8298 -0.6478 -0.3856 -0.3667 -0.2246 -0.1934 0.5849 0.6617 1.5286 1.5540 3.1692 3.1769 4.9404 4.9610 5.8085 5.8142 9.3061 9.3129 12.2713 12.2837 14.3086 14.3094 14.6524 14.6965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4596-0.0681 ( 1747 PWs) bands (ev): -13.5319 -13.5307 -8.6272 -8.6249 -1.7066 -1.5856 -1.4637 -1.3205 -1.1493 -1.0989 -0.9432 -0.7033 -0.4957 -0.4014 -0.1855 -0.1257 0.7341 0.8209 1.4338 1.4910 2.9244 2.9392 5.1125 5.1414 5.9772 6.0078 9.7359 9.7499 12.2337 12.2630 14.0263 14.0460 14.6789 14.7364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4596 0.1517 ( 1749 PWs) bands (ev): -13.5322 -13.5310 -8.6238 -8.6214 -1.8539 -1.8003 -1.3444 -1.2452 -1.0525 -0.9616 -0.8248 -0.6627 -0.4988 -0.3787 -0.1807 -0.1330 0.8443 0.9397 1.1694 1.2443 2.8483 2.8628 4.6301 4.6530 6.5504 6.5717 10.2669 10.2802 12.4608 12.5008 13.4185 13.4361 14.5537 14.6150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4596 0.3715 ( 1748 PWs) bands (ev): -13.5140 -13.5131 -8.5976 -8.5959 -1.9662 -1.9480 -1.2785 -1.2391 -0.9089 -0.8938 -0.6916 -0.5026 -0.4000 -0.3207 -0.2271 -0.1826 0.8742 0.9324 0.9835 1.0160 2.7482 2.7528 4.3168 4.3324 6.8337 6.8383 10.6386 10.6444 12.4839 12.4857 12.9336 12.9514 14.4835 14.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4596-1.1670 ( 1745 PWs) bands (ev): -13.4882 -13.4874 -8.5648 -8.5632 -1.9498 -1.9180 -1.3413 -1.2136 -1.0306 -0.7953 -0.6370 -0.5198 -0.4810 -0.3587 -0.0939 0.0112 0.6878 0.7460 1.1545 1.2158 2.5036 2.5199 4.2948 4.3027 6.5826 6.6046 10.8003 10.8405 12.0161 12.1107 12.8641 12.9054 14.8143 14.8322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4596-0.9472 ( 1747 PWs) bands (ev): -13.4700 -13.4689 -8.5448 -8.5425 -1.8354 -1.7736 -1.4429 -1.2825 -1.0686 -0.8027 -0.6996 -0.6363 -0.5821 -0.4050 0.0067 0.0962 0.5361 0.5927 1.5309 1.6439 2.3828 2.4298 4.3513 4.3580 6.0209 6.0535 10.4268 10.4763 11.9857 12.0770 13.4552 13.4837 14.9191 14.9330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4596-0.7274 ( 1752 PWs) bands (ev): -13.4696 -13.4685 -8.5483 -8.5461 -1.7337 -1.6340 -1.5076 -1.3672 -1.1595 -0.9491 -0.8185 -0.6517 -0.5831 -0.4608 0.1076 0.1585 0.5697 0.6138 1.4421 1.5401 2.8476 2.8721 4.5223 4.5392 5.4844 5.5199 9.8184 9.8470 12.5302 12.6168 13.9784 14.0160 14.4508 14.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4596-0.5076 ( 1752 PWs) bands (ev): -13.4872 -13.4864 -8.5734 -8.5718 -1.7180 -1.6384 -1.4901 -1.4059 -1.2429 -1.1031 -0.7109 -0.5883 -0.5073 -0.4425 0.0100 0.0955 0.5031 0.5804 1.4182 1.4730 3.2739 3.2835 4.6229 4.6388 5.5317 5.5555 9.3706 9.3831 12.6689 12.7185 13.9821 13.9936 14.4854 14.5194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619-0.3838 ( 1747 PWs) bands (ev): -13.5319 -13.5307 -8.6272 -8.6249 -1.7066 -1.5856 -1.4637 -1.3205 -1.1493 -1.0989 -0.9432 -0.7033 -0.4957 -0.4014 -0.1855 -0.1257 0.7341 0.8209 1.4338 1.4910 2.9244 2.9392 5.1125 5.1414 5.9772 6.0078 9.7359 9.7499 12.2337 12.2630 14.0263 14.0460 14.6789 14.7364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619-0.1640 ( 1740 PWs) bands (ev): -13.5737 -13.5724 -8.6895 -8.6871 -1.7078 -1.6428 -1.4457 -1.3620 -1.2211 -1.1052 -0.8639 -0.6623 -0.4885 -0.3923 -0.2058 -0.1710 0.8550 0.9246 1.5939 1.6239 2.5401 2.5435 5.8768 5.9019 6.0747 6.0827 9.9243 9.9331 11.8223 11.8244 14.1273 14.1508 14.3670 14.3677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619 0.0558 ( 1739 PWs) bands (ev): -13.5898 -13.5885 -8.7191 -8.7168 -1.8013 -1.7216 -1.4585 -1.3756 -1.1977 -1.0631 -0.7295 -0.5653 -0.5303 -0.4189 -0.1301 -0.0973 1.0135 1.0818 1.4314 1.4858 2.3921 2.4076 5.5642 5.5867 6.6248 6.6441 10.1969 10.2016 12.1852 12.2005 13.5830 13.5882 14.0363 14.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619 0.2756 ( 1739 PWs) bands (ev): -13.5710 -13.5697 -8.6991 -8.6968 -1.8744 -1.8341 -1.3590 -1.2771 -1.1053 -0.9715 -0.7283 -0.5694 -0.5056 -0.3926 -0.1416 -0.1083 1.0651 1.1194 1.1950 1.2260 2.4932 2.5030 5.0329 5.0556 6.8683 6.8747 10.5649 10.5691 12.8661 12.8677 12.9586 12.9620 13.7116 13.7481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619-1.2629 ( 1743 PWs) bands (ev): -13.5282 -13.5270 -8.6405 -8.6381 -1.8781 -1.8285 -1.3398 -1.2479 -0.9844 -0.9006 -0.8030 -0.6015 -0.4638 -0.3846 -0.1240 -0.0673 0.8505 0.9212 1.1474 1.2278 2.5648 2.5840 4.6927 4.7154 6.5996 6.6203 10.8687 10.8963 12.2876 12.3621 13.0160 13.0391 13.9506 13.9785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619-1.0432 ( 1755 PWs) bands (ev): -13.4862 -13.4851 -8.5771 -8.5748 -1.8250 -1.7564 -1.4229 -1.2973 -1.0452 -0.8839 -0.7771 -0.6124 -0.5358 -0.4160 0.0295 0.1361 0.6371 0.7140 1.2703 1.3711 2.5217 2.5489 4.5646 4.5835 6.0818 6.1111 10.4945 10.5386 12.1785 12.2759 13.3037 13.3425 14.4821 14.5096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619-0.8234 ( 1757 PWs) bands (ev): -13.4698 -13.4687 -8.5469 -8.5446 -1.7740 -1.6941 -1.4836 -1.3393 -1.1219 -0.8946 -0.7746 -0.6669 -0.5669 -0.4328 0.0792 0.1290 0.6029 0.6325 1.4327 1.5318 2.6403 2.6719 4.5198 4.5257 5.6613 5.6909 10.0644 10.0960 12.3288 12.4074 13.8855 13.9309 14.5674 14.5790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619-0.6036 ( 1747 PWs) bands (ev): -13.4887 -13.4876 -8.5680 -8.5657 -1.7416 -1.6399 -1.4677 -1.3366 -1.1256 -0.9657 -0.8979 -0.7414 -0.5643 -0.4417 0.0218 0.0752 0.6597 0.7357 1.3190 1.4059 3.0554 3.0734 4.5419 4.5608 5.6767 5.7092 9.8087 9.8281 12.6435 12.7138 13.8667 13.8701 14.4782 14.5414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0642-0.4798 ( 1749 PWs) bands (ev): -13.5322 -13.5310 -8.6238 -8.6214 -1.8539 -1.8003 -1.3444 -1.2452 -1.0525 -0.9616 -0.8248 -0.6627 -0.4988 -0.3787 -0.1807 -0.1330 0.8443 0.9397 1.1694 1.2443 2.8483 2.8628 4.6301 4.6530 6.5504 6.5717 10.2669 10.2802 12.4608 12.5008 13.4185 13.4361 14.5537 14.6150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0642-0.2600 ( 1739 PWs) bands (ev): -13.5898 -13.5885 -8.7191 -8.7168 -1.8013 -1.7216 -1.4585 -1.3756 -1.1977 -1.0631 -0.7295 -0.5653 -0.5303 -0.4189 -0.1301 -0.0973 1.0135 1.0818 1.4314 1.4858 2.3921 2.4076 5.5642 5.5867 6.6248 6.6441 10.1969 10.2016 12.1852 12.2005 13.5830 13.5882 14.0363 14.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0642-0.0402 ( 1725 PWs) bands (ev): -13.6275 -13.6267 -8.7943 -8.7926 -1.8476 -1.7968 -1.4513 -1.4508 -1.2060 -1.1420 -0.6195 -0.5606 -0.4710 -0.4402 0.0155 0.0338 1.2183 1.2678 1.6537 1.6713 1.9417 1.9484 6.3734 6.3765 6.4654 6.4815 9.9412 9.9437 12.0702 12.0909 13.3240 13.3257 14.2849 14.2858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0642 0.1796 ( 1720 PWs) bands (ev): -13.6244 -13.6235 -8.8074 -8.8058 -1.8274 -1.7784 -1.4637 -1.4545 -1.2043 -1.1273 -0.5930 -0.5548 -0.4752 -0.4507 0.0536 0.0680 1.3426 1.3779 1.4728 1.4882 1.9817 1.9842 5.9948 6.0119 6.7422 6.7468 10.0908 10.0981 12.0683 12.0730 13.5349 13.5364 13.9383 13.9512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0642-1.3589 ( 1737 PWs) bands (ev): -13.5824 -13.5812 -8.7505 -8.7482 -1.7560 -1.6652 -1.4807 -1.3789 -1.2035 -1.0639 -0.7062 -0.5372 -0.5168 -0.4236 -0.0438 -0.0012 1.0387 1.0912 1.4693 1.5282 2.1863 2.2096 5.5434 5.5664 6.4959 6.5130 10.7824 10.7927 12.0733 12.0914 13.1406 13.1568 13.7033 13.7243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0642-1.1391 ( 1743 PWs) bands (ev): -13.5251 -13.5238 -8.6547 -8.6523 -1.8024 -1.7369 -1.4040 -1.3170 -1.0086 -0.9338 -0.8703 -0.5918 -0.4409 -0.3978 -0.0567 0.0190 0.7550 0.8134 1.3316 1.4061 2.3966 2.4215 5.0998 5.1236 6.1860 6.2061 10.7779 10.8150 12.2728 12.3459 13.1950 13.2338 13.5408 13.5937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0642-0.9193 ( 1748 PWs) bands (ev): -13.4858 -13.4850 -8.5763 -8.5746 -1.8724 -1.8306 -1.3961 -1.2925 -1.0992 -0.9494 -0.6537 -0.5443 -0.4457 -0.3691 0.0510 0.1460 0.6399 0.6986 1.1852 1.2513 2.5036 2.5240 4.6520 4.6663 6.1401 6.1577 10.3126 10.3414 12.4693 12.5510 13.3382 13.4026 13.9128 13.9734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0642-0.6995 ( 1740 PWs) bands (ev): -13.4887 -13.4879 -8.5636 -8.5620 -1.8943 -1.8573 -1.3825 -1.2622 -1.0997 -0.9077 -0.6493 -0.5449 -0.4984 -0.4019 -0.0387 0.0241 0.7160 0.7744 1.1402 1.1960 2.7717 2.7868 4.3360 4.3401 6.3154 6.3352 10.2033 10.2218 12.4860 12.5439 13.3988 13.4261 14.3959 14.4347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1336-0.5757 ( 1748 PWs) bands (ev): -13.5140 -13.5131 -8.5976 -8.5959 -1.9662 -1.9480 -1.2785 -1.2391 -0.9089 -0.8938 -0.6916 -0.5026 -0.4000 -0.3207 -0.2271 -0.1826 0.8742 0.9324 0.9835 1.0160 2.7482 2.7528 4.3168 4.3324 6.8337 6.8383 10.6386 10.6444 12.4839 12.4857 12.9336 12.9514 14.4835 14.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1336-0.3559 ( 1739 PWs) bands (ev): -13.5710 -13.5697 -8.6991 -8.6968 -1.8744 -1.8341 -1.3590 -1.2771 -1.1053 -0.9715 -0.7283 -0.5694 -0.5056 -0.3926 -0.1416 -0.1083 1.0651 1.1194 1.1950 1.2260 2.4932 2.5030 5.0329 5.0556 6.8683 6.8747 10.5649 10.5691 12.8661 12.8677 12.9586 12.9620 13.7116 13.7481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1336-0.1361 ( 1720 PWs) bands (ev): -13.6244 -13.6235 -8.8074 -8.8058 -1.8274 -1.7784 -1.4637 -1.4545 -1.2043 -1.1273 -0.5930 -0.5548 -0.4752 -0.4507 0.0536 0.0680 1.3426 1.3779 1.4728 1.4882 1.9817 1.9842 5.9948 6.0119 6.7422 6.7468 10.0908 10.0981 12.0683 12.0730 13.5349 13.5364 13.9383 13.9512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1336 0.0836 ( 1733 PWs) bands (ev): -13.6438 -13.6438 -8.8608 -8.8608 -1.8311 -1.8311 -1.4676 -1.4672 -1.1783 -1.1783 -0.5488 -0.5488 -0.4475 -0.4468 0.1519 0.1519 1.4618 1.4618 1.6721 1.6726 1.7045 1.7045 6.5220 6.5220 6.5426 6.5427 9.8354 9.8354 11.5537 11.5537 14.1054 14.1067 14.1073 14.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1336-1.4548 ( 1713 PWs) bands (ev): -13.6191 -13.6182 -8.8307 -8.8291 -1.7369 -1.6650 -1.4961 -1.4922 -1.2429 -1.1628 -0.6007 -0.5422 -0.4795 -0.4496 0.0943 0.1149 1.2353 1.2700 1.7152 1.7317 1.8311 1.8361 6.2225 6.2419 6.3529 6.3592 10.3924 10.4008 11.6477 11.6574 13.4409 13.4451 14.1288 14.1305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1336-1.2351 ( 1742 PWs) bands (ev): -13.5636 -13.5623 -8.7317 -8.7293 -1.7656 -1.7164 -1.4144 -1.3402 -1.1222 -1.0275 -0.7642 -0.5735 -0.4650 -0.3978 -0.0537 0.0118 0.8948 0.9460 1.5409 1.5692 2.1670 2.1798 5.4905 5.5142 6.3129 6.3201 11.1441 11.1804 11.9075 11.9373 12.9647 12.9849 13.6123 13.6154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1336-1.0153 ( 1751 PWs) bands (ev): -13.5088 -13.5079 -8.6204 -8.6186 -1.9111 -1.8884 -1.3273 -1.2754 -0.9498 -0.9315 -0.7251 -0.5230 -0.3645 -0.3250 -0.0686 0.0233 0.6771 0.7117 1.2351 1.2616 2.3861 2.4004 4.8038 4.8229 6.4365 6.4413 10.7524 10.7840 12.5563 12.6406 12.9702 12.9812 13.4399 13.4980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1336-0.7955 ( 1739 PWs) bands (ev): -13.4876 -13.4876 -8.5635 -8.5635 -1.9753 -1.9727 -1.2961 -1.2833 -0.9831 -0.9624 -0.5226 -0.4774 -0.3430 -0.3111 -0.0440 -0.0058 0.7792 0.8076 0.9916 0.9934 2.4936 2.5050 4.3750 4.3805 6.6539 6.6539 10.5404 10.5586 12.5229 12.5340 12.7629 12.7968 14.2959 14.2967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2506 0.0960 ( 1745 PWs) bands (ev): -13.4882 -13.4874 -8.5648 -8.5632 -1.9498 -1.9180 -1.3413 -1.2136 -1.0306 -0.7953 -0.6370 -0.5198 -0.4810 -0.3587 -0.0939 0.0112 0.6878 0.7460 1.1545 1.2158 2.5036 2.5199 4.2948 4.3027 6.5826 6.6046 10.8003 10.8405 12.0161 12.1107 12.8641 12.9054 14.8143 14.8322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2506 0.3157 ( 1743 PWs) bands (ev): -13.5282 -13.5270 -8.6405 -8.6381 -1.8781 -1.8285 -1.3398 -1.2479 -0.9844 -0.9006 -0.8030 -0.6015 -0.4638 -0.3846 -0.1240 -0.0673 0.8505 0.9212 1.1474 1.2278 2.5648 2.5840 4.6927 4.7154 6.5996 6.6203 10.8687 10.8963 12.2876 12.3621 13.0160 13.0391 13.9506 13.9785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2506 0.5355 ( 1737 PWs) bands (ev): -13.5824 -13.5812 -8.7505 -8.7482 -1.7560 -1.6652 -1.4807 -1.3789 -1.2035 -1.0639 -0.7062 -0.5372 -0.5168 -0.4236 -0.0438 -0.0012 1.0387 1.0912 1.4693 1.5282 2.1863 2.2096 5.5434 5.5664 6.4959 6.5130 10.7824 10.7927 12.0733 12.0914 13.1406 13.1568 13.7033 13.7243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2506 0.7553 ( 1713 PWs) bands (ev): -13.6191 -13.6182 -8.8307 -8.8291 -1.7369 -1.6650 -1.4961 -1.4922 -1.2429 -1.1628 -0.6007 -0.5422 -0.4795 -0.4496 0.0943 0.1149 1.2353 1.2700 1.7152 1.7317 1.8311 1.8361 6.2225 6.2419 6.3529 6.3592 10.3924 10.4008 11.6477 11.6574 13.4409 13.4451 14.1288 14.1305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2506-0.7832 ( 1718 PWs) bands (ev): -13.6178 -13.6169 -8.8361 -8.8345 -1.7339 -1.6665 -1.4930 -1.4899 -1.2397 -1.1555 -0.5887 -0.5382 -0.4812 -0.4543 0.1170 0.1356 1.2385 1.2666 1.6392 1.6559 1.8847 1.8960 6.0292 6.0472 6.5057 6.5107 10.4836 10.4974 11.5944 11.5948 13.7181 13.7298 13.8217 13.8245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2506-0.5634 ( 1726 PWs) bands (ev): -13.5793 -13.5781 -8.7635 -8.7611 -1.7432 -1.6503 -1.4870 -1.3814 -1.1983 -1.0614 -0.6943 -0.5279 -0.5072 -0.4245 0.0119 0.0568 1.0207 1.0641 1.4950 1.5588 2.0944 2.1238 5.5865 5.6101 6.3894 6.4040 11.1506 11.1717 11.9647 11.9683 13.0188 13.0538 13.4275 13.4539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2506-0.3436 ( 1741 PWs) bands (ev): -13.5252 -13.5240 -8.6533 -8.6509 -1.8578 -1.8047 -1.3668 -1.2844 -0.9703 -0.8901 -0.8226 -0.5733 -0.4307 -0.3863 -0.0593 0.0197 0.8208 0.8668 1.1962 1.2774 2.3671 2.3919 4.9258 4.9483 6.3988 6.4169 11.2556 11.2984 12.2332 12.3102 12.8636 12.9140 13.3768 13.4406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2506-0.1238 ( 1751 PWs) bands (ev): -13.4870 -13.4862 -8.5700 -8.5684 -1.9410 -1.9078 -1.3496 -1.2303 -1.0300 -0.8227 -0.6321 -0.5105 -0.4740 -0.3302 -0.0683 0.0567 0.7115 0.7601 1.1345 1.1970 2.3845 2.4054 4.4350 4.4468 6.4923 6.5129 10.9426 10.9892 11.9079 11.9955 12.9085 12.9446 14.5586 14.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0528-0.0000 ( 1747 PWs) bands (ev): -13.4700 -13.4689 -8.5448 -8.5425 -1.8354 -1.7736 -1.4429 -1.2825 -1.0686 -0.8027 -0.6996 -0.6363 -0.5821 -0.4050 0.0067 0.0962 0.5361 0.5927 1.5309 1.6439 2.3828 2.4298 4.3513 4.3580 6.0209 6.0535 10.4268 10.4763 11.9857 12.0770 13.4552 13.4837 14.9191 14.9330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0528 0.2198 ( 1755 PWs) bands (ev): -13.4862 -13.4851 -8.5771 -8.5748 -1.8250 -1.7564 -1.4229 -1.2973 -1.0452 -0.8839 -0.7771 -0.6124 -0.5358 -0.4160 0.0295 0.1361 0.6371 0.7140 1.2703 1.3711 2.5217 2.5489 4.5646 4.5835 6.0818 6.1111 10.4945 10.5386 12.1785 12.2759 13.3037 13.3425 14.4821 14.5096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0528 0.4396 ( 1743 PWs) bands (ev): -13.5251 -13.5238 -8.6547 -8.6523 -1.8024 -1.7369 -1.4040 -1.3170 -1.0086 -0.9338 -0.8703 -0.5918 -0.4409 -0.3978 -0.0567 0.0190 0.7550 0.8134 1.3316 1.4061 2.3966 2.4215 5.0998 5.1236 6.1860 6.2061 10.7779 10.8150 12.2728 12.3459 13.1950 13.2338 13.5408 13.5937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0528 0.6594 ( 1742 PWs) bands (ev): -13.5636 -13.5623 -8.7317 -8.7293 -1.7656 -1.7164 -1.4144 -1.3402 -1.1222 -1.0275 -0.7642 -0.5735 -0.4650 -0.3978 -0.0537 0.0118 0.8948 0.9460 1.5409 1.5692 2.1670 2.1798 5.4905 5.5142 6.3129 6.3201 11.1441 11.1804 11.9075 11.9373 12.9647 12.9849 13.6123 13.6154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0528-0.8791 ( 1726 PWs) bands (ev): -13.5793 -13.5781 -8.7635 -8.7611 -1.7432 -1.6503 -1.4870 -1.3814 -1.1983 -1.0614 -0.6943 -0.5279 -0.5072 -0.4245 0.0119 0.0568 1.0207 1.0641 1.4950 1.5588 2.0944 2.1238 5.5865 5.6101 6.3894 6.4040 11.1506 11.1717 11.9647 11.9683 13.0188 13.0538 13.4275 13.4539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0528-0.6594 ( 1742 PWs) bands (ev): -13.5636 -13.5623 -8.7317 -8.7293 -1.7656 -1.7164 -1.4144 -1.3402 -1.1222 -1.0275 -0.7642 -0.5735 -0.4650 -0.3978 -0.0537 0.0118 0.8948 0.9460 1.5409 1.5692 2.1670 2.1798 5.4905 5.5142 6.3129 6.3201 11.1441 11.1804 11.9075 11.9373 12.9647 12.9849 13.6123 13.6154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0528-0.4396 ( 1743 PWs) bands (ev): -13.5251 -13.5238 -8.6547 -8.6523 -1.8024 -1.7369 -1.4040 -1.3170 -1.0086 -0.9338 -0.8703 -0.5918 -0.4409 -0.3978 -0.0567 0.0190 0.7550 0.8134 1.3316 1.4061 2.3966 2.4215 5.0998 5.1236 6.1860 6.2061 10.7779 10.8150 12.2728 12.3459 13.1950 13.2338 13.5408 13.5937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0528-0.2198 ( 1755 PWs) bands (ev): -13.4862 -13.4851 -8.5771 -8.5748 -1.8250 -1.7564 -1.4229 -1.2973 -1.0452 -0.8839 -0.7771 -0.6124 -0.5358 -0.4160 0.0295 0.1361 0.6371 0.7140 1.2703 1.3711 2.5217 2.5489 4.5646 4.5835 6.0818 6.1111 10.4945 10.5386 12.1785 12.2759 13.3037 13.3425 14.4821 14.5096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8551-0.0960 ( 1752 PWs) bands (ev): -13.4696 -13.4685 -8.5483 -8.5461 -1.7337 -1.6340 -1.5076 -1.3672 -1.1595 -0.9491 -0.8185 -0.6517 -0.5831 -0.4608 0.1076 0.1585 0.5697 0.6138 1.4421 1.5401 2.8476 2.8721 4.5223 4.5392 5.4844 5.5199 9.8184 9.8470 12.5302 12.6168 13.9784 14.0160 14.4508 14.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8551 0.1238 ( 1757 PWs) bands (ev): -13.4698 -13.4687 -8.5469 -8.5446 -1.7740 -1.6941 -1.4836 -1.3393 -1.1219 -0.8946 -0.7746 -0.6669 -0.5669 -0.4328 0.0792 0.1290 0.6029 0.6325 1.4327 1.5318 2.6403 2.6719 4.5198 4.5257 5.6613 5.6909 10.0644 10.0960 12.3288 12.4074 13.8855 13.9309 14.5674 14.5790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8551 0.3436 ( 1748 PWs) bands (ev): -13.4858 -13.4850 -8.5763 -8.5746 -1.8724 -1.8306 -1.3961 -1.2925 -1.0992 -0.9494 -0.6537 -0.5443 -0.4457 -0.3691 0.0510 0.1460 0.6399 0.6986 1.1852 1.2513 2.5036 2.5240 4.6520 4.6663 6.1401 6.1577 10.3126 10.3414 12.4693 12.5510 13.3382 13.4026 13.9128 13.9734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8551 0.5634 ( 1751 PWs) bands (ev): -13.5088 -13.5079 -8.6204 -8.6186 -1.9111 -1.8884 -1.3273 -1.2754 -0.9498 -0.9315 -0.7251 -0.5230 -0.3645 -0.3250 -0.0686 0.0233 0.6771 0.7117 1.2351 1.2616 2.3861 2.4004 4.8038 4.8229 6.4365 6.4413 10.7524 10.7840 12.5563 12.6406 12.9702 12.9812 13.4399 13.4980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8551-0.9751 ( 1741 PWs) bands (ev): -13.5252 -13.5240 -8.6533 -8.6509 -1.8578 -1.8047 -1.3668 -1.2844 -0.9703 -0.8901 -0.8226 -0.5733 -0.4307 -0.3863 -0.0593 0.0197 0.8208 0.8668 1.1962 1.2774 2.3671 2.3919 4.9258 4.9483 6.3988 6.4169 11.2556 11.2984 12.2332 12.3102 12.8636 12.9140 13.3768 13.4406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8551-0.7553 ( 1743 PWs) bands (ev): -13.5251 -13.5238 -8.6547 -8.6523 -1.8024 -1.7369 -1.4040 -1.3170 -1.0086 -0.9338 -0.8703 -0.5918 -0.4409 -0.3978 -0.0567 0.0190 0.7550 0.8134 1.3316 1.4061 2.3966 2.4215 5.0998 5.1236 6.1860 6.2061 10.7779 10.8150 12.2728 12.3459 13.1950 13.2338 13.5408 13.5937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8551-0.5355 ( 1741 PWs) bands (ev): -13.5084 -13.5075 -8.6239 -8.6221 -1.8026 -1.7785 -1.3897 -1.3294 -1.0619 -1.0330 -0.7644 -0.5789 -0.3759 -0.3368 -0.0475 0.0123 0.5521 0.6017 1.4639 1.4880 2.5498 2.5633 5.0843 5.1058 6.0131 6.0186 10.0239 10.0471 12.3970 12.4417 13.6889 13.6975 13.7811 13.8131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8551-0.3157 ( 1754 PWs) bands (ev): -13.4854 -13.4846 -8.5798 -8.5782 -1.7768 -1.7160 -1.4504 -1.3630 -1.1852 -1.0685 -0.6839 -0.5757 -0.4505 -0.4073 0.1193 0.1967 0.4605 0.5286 1.3674 1.4287 2.8197 2.8352 4.7513 4.7706 5.7736 5.7956 9.7014 9.7243 12.6580 12.7369 13.6428 13.6766 14.1680 14.1987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6574-0.1919 ( 1752 PWs) bands (ev): -13.4872 -13.4864 -8.5734 -8.5718 -1.7180 -1.6384 -1.4901 -1.4059 -1.2429 -1.1031 -0.7109 -0.5883 -0.5073 -0.4425 0.0100 0.0955 0.5031 0.5804 1.4182 1.4730 3.2739 3.2835 4.6229 4.6388 5.5317 5.5555 9.3706 9.3831 12.6689 12.7185 13.9821 13.9936 14.4854 14.5194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6574 0.0279 ( 1747 PWs) bands (ev): -13.4887 -13.4876 -8.5680 -8.5657 -1.7416 -1.6399 -1.4677 -1.3366 -1.1256 -0.9657 -0.8979 -0.7414 -0.5643 -0.4417 0.0218 0.0752 0.6597 0.7357 1.3190 1.4059 3.0554 3.0734 4.5419 4.5608 5.6767 5.7092 9.8087 9.8281 12.6435 12.7138 13.8667 13.8701 14.4782 14.5414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6574 0.2477 ( 1740 PWs) bands (ev): -13.4887 -13.4879 -8.5636 -8.5620 -1.8943 -1.8573 -1.3825 -1.2622 -1.0997 -0.9077 -0.6493 -0.5449 -0.4984 -0.4019 -0.0387 0.0241 0.7160 0.7744 1.1402 1.1960 2.7717 2.7868 4.3360 4.3401 6.3154 6.3352 10.2033 10.2218 12.4860 12.5439 13.3988 13.4261 14.3959 14.4347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6574 0.4675 ( 1739 PWs) bands (ev): -13.4876 -13.4876 -8.5635 -8.5635 -1.9753 -1.9727 -1.2961 -1.2833 -0.9831 -0.9624 -0.5226 -0.4774 -0.3430 -0.3111 -0.0440 -0.0058 0.7792 0.8076 0.9916 0.9934 2.4936 2.5050 4.3750 4.3805 6.6539 6.6539 10.5404 10.5586 12.5229 12.5340 12.7629 12.7968 14.2959 14.2967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6574-1.0710 ( 1751 PWs) bands (ev): -13.4870 -13.4862 -8.5700 -8.5684 -1.9410 -1.9078 -1.3496 -1.2303 -1.0300 -0.8227 -0.6321 -0.5105 -0.4740 -0.3302 -0.0683 0.0567 0.7115 0.7601 1.1345 1.1970 2.3845 2.4054 4.4350 4.4468 6.4923 6.5129 10.9426 10.9892 11.9079 11.9955 12.9085 12.9446 14.5586 14.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6574-0.8513 ( 1755 PWs) bands (ev): -13.4862 -13.4851 -8.5771 -8.5748 -1.8250 -1.7564 -1.4229 -1.2973 -1.0452 -0.8839 -0.7771 -0.6124 -0.5358 -0.4160 0.0295 0.1361 0.6371 0.7140 1.2703 1.3711 2.5217 2.5489 4.5646 4.5835 6.0818 6.1111 10.4945 10.5386 12.1785 12.2759 13.3037 13.3425 14.4821 14.5096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6574-0.6315 ( 1754 PWs) bands (ev): -13.4854 -13.4846 -8.5798 -8.5782 -1.7768 -1.7160 -1.4504 -1.3630 -1.1852 -1.0685 -0.6839 -0.5757 -0.4505 -0.4073 0.1193 0.1967 0.4605 0.5286 1.3674 1.4287 2.8197 2.8352 4.7513 4.7706 5.7736 5.7956 9.7014 9.7243 12.6580 12.7369 13.6428 13.6766 14.1680 14.1987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6574-0.4117 ( 1743 PWs) bands (ev): -13.4854 -13.4854 -8.5773 -8.5773 -1.7596 -1.7531 -1.4635 -1.4566 -1.1792 -1.1596 -0.5587 -0.5315 -0.3346 -0.3111 0.0570 0.1301 0.2832 0.3507 1.4758 1.4767 3.1698 3.1794 4.6098 4.6176 5.7850 5.7850 9.2502 9.2578 12.5755 12.5906 14.0259 14.0272 14.3622 14.3659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6128 0.3838 ( 1754 PWs) bands (ev): -13.4850 -13.4850 -8.5802 -8.5802 -1.7035 -1.7035 -1.4937 -1.4937 -1.1945 -1.1945 -0.5473 -0.5473 -0.3187 -0.3187 0.0331 0.0331 0.2796 0.2796 1.5834 1.5834 3.3668 3.3668 4.6018 4.6018 5.6118 5.6118 9.0681 9.0681 12.3593 12.3593 14.3939 14.3939 14.5788 14.5788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6128 0.6036 ( 1747 PWs) bands (ev): -13.4860 -13.4852 -8.5786 -8.5770 -1.7105 -1.6239 -1.4874 -1.4119 -1.2407 -1.1192 -0.7124 -0.5923 -0.4736 -0.4387 0.0610 0.1549 0.4157 0.4906 1.4842 1.5414 3.1495 3.1607 4.7134 4.7385 5.5239 5.5538 9.3786 9.3955 12.4982 12.5457 14.0900 14.0941 14.4716 14.4970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6128 0.8234 ( 1740 PWs) bands (ev): -13.4874 -13.4863 -8.5725 -8.5702 -1.7895 -1.7103 -1.4350 -1.3008 -1.0842 -0.9334 -0.8312 -0.6680 -0.5474 -0.4468 0.0316 0.1048 0.6046 0.6867 1.3372 1.4306 2.7996 2.8198 4.4622 4.4819 5.9767 6.0093 10.0764 10.1079 12.3977 12.4803 13.5720 13.5923 14.5479 14.5778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6128 1.0432 ( 1745 PWs) bands (ev): -13.4882 -13.4874 -8.5648 -8.5632 -1.9498 -1.9180 -1.3413 -1.2136 -1.0306 -0.7953 -0.6370 -0.5198 -0.4810 -0.3587 -0.0939 0.0112 0.6878 0.7460 1.1545 1.2158 2.5036 2.5199 4.2948 4.3027 6.5826 6.6046 10.8003 10.8405 12.0161 12.1107 12.8641 12.9054 14.8143 14.8322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6128-0.4953 ( 1738 PWs) bands (ev): -13.4881 -13.4881 -8.5606 -8.5606 -2.0129 -2.0129 -1.2538 -1.2538 -0.9098 -0.9098 -0.4809 -0.4809 -0.3241 -0.3241 -0.0872 -0.0872 0.8886 0.8886 0.9081 0.9081 2.3895 2.3895 4.2930 4.2930 6.8528 6.8528 11.0890 11.0890 12.2103 12.2103 12.2850 12.2850 14.9395 14.9395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8106 0.2879 ( 1747 PWs) bands (ev): -13.4860 -13.4852 -8.5786 -8.5770 -1.7105 -1.6239 -1.4874 -1.4119 -1.2407 -1.1192 -0.7124 -0.5923 -0.4736 -0.4387 0.0610 0.1549 0.4157 0.4906 1.4842 1.5414 3.1495 3.1607 4.7134 4.7385 5.5239 5.5538 9.3786 9.3955 12.4982 12.5457 14.0900 14.0941 14.4716 14.4970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8106 0.5076 ( 1748 PWs) bands (ev): -13.5102 -13.5093 -8.6180 -8.6162 -1.7017 -1.6835 -1.4374 -1.3693 -1.1309 -1.1134 -0.8162 -0.6330 -0.3779 -0.3483 -0.1483 -0.1109 0.5296 0.5980 1.5908 1.6145 2.8764 2.8871 5.1484 5.1709 5.7580 5.7640 9.4944 9.5093 12.1485 12.1698 14.2877 14.2883 14.3856 14.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8106 0.7274 ( 1745 PWs) bands (ev): -13.5279 -13.5266 -8.6439 -8.6415 -1.7393 -1.6482 -1.4383 -1.3235 -1.0820 -1.0207 -0.9207 -0.6471 -0.4719 -0.4060 -0.1224 -0.0602 0.7178 0.7930 1.4459 1.5101 2.6366 2.6561 5.0979 5.1245 6.1005 6.1282 10.1480 10.1726 12.1180 12.1585 13.8090 13.8208 14.1472 14.1851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8106 0.9472 ( 1743 PWs) bands (ev): -13.5282 -13.5270 -8.6405 -8.6381 -1.8781 -1.8285 -1.3398 -1.2479 -0.9844 -0.9006 -0.8030 -0.6015 -0.4638 -0.3846 -0.1240 -0.0673 0.8505 0.9212 1.1474 1.2278 2.5648 2.5840 4.6927 4.7154 6.5996 6.6203 10.8687 10.8963 12.2876 12.3621 13.0160 13.0391 13.9506 13.9785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8106-0.5913 ( 1742 PWs) bands (ev): -13.5111 -13.5102 -8.6095 -8.6078 -1.9728 -1.9527 -1.2793 -1.2328 -0.8780 -0.8649 -0.7019 -0.4950 -0.3480 -0.3114 -0.1938 -0.0919 0.8197 0.8630 1.0369 1.0675 2.4779 2.4881 4.4893 4.5063 6.7877 6.7923 11.1685 11.1839 12.3680 12.3880 12.4985 12.5016 14.0548 14.0728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8106-0.3715 ( 1751 PWs) bands (ev): -13.4870 -13.4862 -8.5700 -8.5684 -1.9410 -1.9078 -1.3496 -1.2303 -1.0300 -0.8227 -0.6321 -0.5105 -0.4740 -0.3302 -0.0683 0.0567 0.7115 0.7601 1.1345 1.1970 2.3845 2.4054 4.4350 4.4468 6.4923 6.5129 10.9426 10.9892 11.9079 11.9955 12.9085 12.9446 14.5586 14.5666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8106-0.1517 ( 1744 PWs) bands (ev): -13.4699 -13.4688 -8.5454 -8.5431 -1.8171 -1.7509 -1.4556 -1.3036 -1.0809 -0.8287 -0.7223 -0.6625 -0.5630 -0.4145 0.0308 0.1078 0.5587 0.6097 1.5027 1.6117 2.4387 2.4833 4.4280 4.4325 5.8958 5.9262 10.3472 10.3876 12.0278 12.1048 13.6526 13.6826 14.8422 14.8707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8106 0.0681 ( 1754 PWs) bands (ev): -13.4695 -13.4684 -8.5490 -8.5467 -1.7181 -1.6078 -1.5156 -1.3852 -1.1652 -0.9648 -0.8382 -0.6403 -0.5890 -0.4805 0.1129 0.1785 0.5261 0.5861 1.4834 1.5826 2.9117 2.9381 4.5336 4.5542 5.4002 5.4394 9.7470 9.7741 12.4986 12.5782 14.0953 14.1122 14.4549 14.4790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0083 0.1919 ( 1740 PWs) bands (ev): -13.4874 -13.4863 -8.5725 -8.5702 -1.7895 -1.7103 -1.4350 -1.3008 -1.0842 -0.9334 -0.8312 -0.6680 -0.5474 -0.4468 0.0316 0.1048 0.6046 0.6867 1.3372 1.4306 2.7996 2.8198 4.4622 4.4819 5.9767 6.0093 10.0764 10.1079 12.3977 12.4803 13.5720 13.5923 14.5479 14.5778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0083 0.4117 ( 1745 PWs) bands (ev): -13.5279 -13.5266 -8.6439 -8.6415 -1.7393 -1.6482 -1.4383 -1.3235 -1.0820 -1.0207 -0.9207 -0.6471 -0.4719 -0.4060 -0.1224 -0.0602 0.7178 0.7930 1.4459 1.5101 2.6366 2.6561 5.0979 5.1245 6.1005 6.1282 10.1480 10.1726 12.1180 12.1585 13.8090 13.8208 14.1472 14.1851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0083 0.6315 ( 1730 PWs) bands (ev): -13.5671 -13.5658 -8.7174 -8.7150 -1.6974 -1.6368 -1.4534 -1.3708 -1.1867 -1.0768 -0.8211 -0.6170 -0.4751 -0.3961 -0.1359 -0.0774 0.8756 0.9352 1.6438 1.6722 2.2769 2.2846 5.7767 5.8020 6.0800 6.0883 10.5275 10.5443 11.7262 11.7306 13.4829 13.4972 14.1404 14.1423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0083 0.8513 ( 1737 PWs) bands (ev): -13.5824 -13.5812 -8.7505 -8.7482 -1.7560 -1.6652 -1.4807 -1.3789 -1.2035 -1.0639 -0.7062 -0.5372 -0.5168 -0.4236 -0.0438 -0.0012 1.0387 1.0913 1.4693 1.5282 2.1863 2.2096 5.5434 5.5664 6.4959 6.5130 10.7824 10.7927 12.0733 12.0914 13.1406 13.1568 13.7033 13.7243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0083-0.6872 ( 1734 PWs) bands (ev): -13.5651 -13.5639 -8.7242 -8.7218 -1.8334 -1.7907 -1.3753 -1.3000 -1.0952 -0.9877 -0.7268 -0.5589 -0.4733 -0.3975 -0.0600 -0.0053 0.9624 1.0132 1.3544 1.3840 2.2735 2.2871 5.1854 5.2082 6.6424 6.6490 11.0933 11.1120 12.4850 12.5161 12.9919 13.0412 13.1207 13.1307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0083-0.4675 ( 1741 PWs) bands (ev): -13.5252 -13.5240 -8.6533 -8.6509 -1.8578 -1.8047 -1.3668 -1.2844 -0.9703 -0.8901 -0.8226 -0.5733 -0.4307 -0.3863 -0.0593 0.0197 0.8208 0.8668 1.1962 1.2774 2.3671 2.3919 4.9258 4.9483 6.3988 6.4169 11.2556 11.2984 12.2332 12.3102 12.8636 12.9140 13.3768 13.4406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0083-0.2477 ( 1752 PWs) bands (ev): -13.4857 -13.4846 -8.5789 -8.5766 -1.8369 -1.7713 -1.4220 -1.3040 -1.0265 -0.8593 -0.7593 -0.5987 -0.5300 -0.3843 0.0189 0.1488 0.6763 0.7460 1.2286 1.3339 2.3891 2.4222 4.6614 4.6781 6.0642 6.0893 10.8414 10.8952 11.8502 11.9343 13.3857 13.4320 14.3431 14.3874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0083-0.0279 ( 1744 PWs) bands (ev): -13.4699 -13.4688 -8.5454 -8.5431 -1.8171 -1.7509 -1.4556 -1.3036 -1.0809 -0.8287 -0.7223 -0.6625 -0.5630 -0.4145 0.0308 0.1078 0.5587 0.6097 1.5027 1.6117 2.4387 2.4833 4.4280 4.4325 5.8958 5.9262 10.3472 10.3876 12.0278 12.1048 13.6526 13.6826 14.8422 14.8707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2060 0.0960 ( 1745 PWs) bands (ev): -13.4882 -13.4874 -8.5648 -8.5632 -1.9498 -1.9180 -1.3413 -1.2136 -1.0306 -0.7953 -0.6370 -0.5198 -0.4810 -0.3587 -0.0939 0.0112 0.6878 0.7460 1.1545 1.2158 2.5036 2.5199 4.2948 4.3027 6.5826 6.6046 10.8003 10.8405 12.0161 12.1107 12.8641 12.9054 14.8143 14.8323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2060 0.3157 ( 1743 PWs) bands (ev): -13.5282 -13.5270 -8.6405 -8.6381 -1.8781 -1.8285 -1.3398 -1.2479 -0.9844 -0.9006 -0.8030 -0.6015 -0.4638 -0.3846 -0.1240 -0.0673 0.8505 0.9212 1.1474 1.2278 2.5648 2.5840 4.6927 4.7154 6.5996 6.6203 10.8687 10.8963 12.2876 12.3621 13.0160 13.0391 13.9506 13.9785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2060 0.5355 ( 1737 PWs) bands (ev): -13.5824 -13.5812 -8.7505 -8.7482 -1.7560 -1.6652 -1.4807 -1.3789 -1.2035 -1.0639 -0.7062 -0.5372 -0.5168 -0.4236 -0.0438 -0.0012 1.0387 1.0913 1.4693 1.5282 2.1863 2.2096 5.5434 5.5664 6.4959 6.5130 10.7824 10.7927 12.0733 12.0914 13.1406 13.1568 13.7033 13.7243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2060 0.7553 ( 1713 PWs) bands (ev): -13.6191 -13.6182 -8.8307 -8.8291 -1.7369 -1.6650 -1.4961 -1.4922 -1.2429 -1.1628 -0.6007 -0.5422 -0.4795 -0.4496 0.0943 0.1149 1.2353 1.2700 1.7152 1.7317 1.8311 1.8361 6.2225 6.2419 6.3529 6.3592 10.3924 10.4008 11.6477 11.6574 13.4409 13.4451 14.1288 14.1305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2060-0.7832 ( 1718 PWs) bands (ev): -13.6178 -13.6169 -8.8361 -8.8345 -1.7339 -1.6665 -1.4930 -1.4899 -1.2397 -1.1555 -0.5887 -0.5382 -0.4812 -0.4543 0.1170 0.1356 1.2385 1.2666 1.6392 1.6559 1.8847 1.8960 6.0292 6.0472 6.5057 6.5107 10.4836 10.4974 11.5944 11.5948 13.7181 13.7298 13.8217 13.8245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2060-0.5634 ( 1726 PWs) bands (ev): -13.5793 -13.5781 -8.7635 -8.7611 -1.7432 -1.6503 -1.4870 -1.3814 -1.1983 -1.0614 -0.6943 -0.5279 -0.5072 -0.4245 0.0119 0.0568 1.0207 1.0641 1.4950 1.5588 2.0944 2.1238 5.5865 5.6101 6.3894 6.4040 11.1506 11.1717 11.9647 11.9683 13.0188 13.0538 13.4275 13.4539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2060-0.3436 ( 1741 PWs) bands (ev): -13.5252 -13.5240 -8.6533 -8.6509 -1.8578 -1.8047 -1.3668 -1.2844 -0.9703 -0.8901 -0.8226 -0.5733 -0.4307 -0.3863 -0.0593 0.0197 0.8208 0.8668 1.1962 1.2774 2.3671 2.3919 4.9258 4.9483 6.3988 6.4169 11.2556 11.2984 12.2332 12.3102 12.8636 12.9140 13.3768 13.4406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2060-0.1238 ( 1751 PWs) bands (ev): -13.4870 -13.4862 -8.5700 -8.5684 -1.9410 -1.9078 -1.3496 -1.2303 -1.0300 -0.8227 -0.6321 -0.5105 -0.4740 -0.3302 -0.0683 0.0567 0.7115 0.7601 1.1345 1.1970 2.3845 2.4054 4.4350 4.4468 6.4923 6.5129 10.9426 10.9892 11.9079 11.9955 12.9085 12.9446 14.5586 14.5666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1781 0.7676 ( 1738 PWs) bands (ev): -13.4881 -13.4881 -8.5606 -8.5606 -2.0129 -2.0129 -1.2538 -1.2538 -0.9098 -0.9098 -0.4809 -0.4809 -0.3241 -0.3241 -0.0872 -0.0872 0.8886 0.8886 0.9081 0.9081 2.3895 2.3895 4.2930 4.2930 6.8528 6.8528 11.0890 11.0890 12.2103 12.2103 12.2850 12.2850 14.9395 14.9395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1781 0.9874 ( 1742 PWs) bands (ev): -13.5111 -13.5102 -8.6095 -8.6078 -1.9728 -1.9527 -1.2793 -1.2328 -0.8780 -0.8649 -0.7019 -0.4950 -0.3480 -0.3114 -0.1938 -0.0919 0.8197 0.8630 1.0369 1.0675 2.4779 2.4881 4.4893 4.5063 6.7877 6.7923 11.1685 11.1839 12.3680 12.3880 12.4985 12.5016 14.0548 14.0728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1781 1.2072 ( 1734 PWs) bands (ev): -13.5651 -13.5639 -8.7242 -8.7218 -1.8334 -1.7907 -1.3753 -1.3000 -1.0952 -0.9877 -0.7268 -0.5589 -0.4733 -0.3975 -0.0600 -0.0053 0.9624 1.0132 1.3544 1.3840 2.2735 2.2871 5.1854 5.2082 6.6424 6.6490 11.0933 11.1120 12.4850 12.5161 12.9919 13.0412 13.1207 13.1307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1781 1.4270 ( 1718 PWs) bands (ev): -13.6178 -13.6169 -8.8361 -8.8345 -1.7339 -1.6665 -1.4930 -1.4899 -1.2397 -1.1555 -0.5887 -0.5382 -0.4812 -0.4543 0.1170 0.1356 1.2385 1.2666 1.6392 1.6559 1.8847 1.8960 6.0292 6.0472 6.5057 6.5107 10.4836 10.4974 11.5944 11.5948 13.7181 13.7298 13.8217 13.8245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1781-0.1115 ( 1682 PWs) bands (ev): -13.6389 -13.6389 -8.8812 -8.8812 -1.7619 -1.7619 -1.4856 -1.4856 -1.1935 -1.1935 -0.5406 -0.5406 -0.4519 -0.4519 0.1930 0.1930 1.3144 1.3144 1.7426 1.7426 1.7795 1.7795 6.4381 6.4381 6.4662 6.4662 10.0552 10.0552 11.2791 11.2791 14.1578 14.1578 14.1776 14.1776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.8400 ev ! total energy = -153.49222603 Ry Harris-Foulkes estimate = -153.49222599 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -46.96354196 Ry hartree contribution = 41.55736304 Ry xc contribution = -39.21366673 Ry ewald contribution = -108.87238038 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CdCN2.save init_run : 12.31s CPU 34.93s WALL ( 1 calls) electrons : 379.49s CPU 386.87s WALL ( 1 calls) Called by init_run: wfcinit : 9.22s CPU 11.57s WALL ( 1 calls) potinit : 0.58s CPU 3.31s WALL ( 1 calls) Called by electrons: c_bands : 320.69s CPU 324.75s WALL ( 12 calls) sum_band : 55.43s CPU 56.65s WALL ( 12 calls) v_of_rho : 0.48s CPU 1.72s WALL ( 13 calls) v_h : 0.07s CPU 0.19s WALL ( 13 calls) v_xc : 0.41s CPU 1.01s WALL ( 13 calls) newd : 2.05s CPU 2.63s WALL ( 13 calls) mix_rho : 0.64s CPU 1.77s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.85s WALL ( 6500 calls) cegterg : 311.98s CPU 315.07s WALL ( 3120 calls) Called by sum_band: sum_band:bec : 1.86s CPU 3.23s WALL ( 3120 calls) addusdens : 1.06s CPU 1.13s WALL ( 12 calls) Called by *egterg: h_psi : 203.43s CPU 209.77s WALL ( 11917 calls) s_psi : 10.67s CPU 11.12s WALL ( 11917 calls) g_psi : 0.14s CPU 0.38s WALL ( 8537 calls) cdiaghg : 63.04s CPU 63.53s WALL ( 11657 calls) cegterg:over : 16.83s CPU 14.76s WALL ( 8537 calls) cegterg:upda : 0.87s CPU 2.27s WALL ( 8537 calls) cegterg:last : 0.44s CPU 1.12s WALL ( 3120 calls) Called by h_psi: h_psi:vloc : 180.77s CPU 186.07s WALL ( 11917 calls) h_psi:vnl : 22.55s CPU 23.44s WALL ( 11917 calls) add_vuspsi : 4.76s CPU 8.56s WALL ( 11917 calls) General routines calbec : 24.00s CPU 19.38s WALL ( 15037 calls) fft : 0.91s CPU 2.32s WALL ( 387 calls) ffts : 0.05s CPU 0.68s WALL ( 100 calls) fftw : 190.26s CPU 194.57s WALL ( 1285972 calls) interpolate : 0.29s CPU 0.96s WALL ( 100 calls) Parallel routines fft_scatter : 107.72s CPU 113.40s WALL ( 1286459 calls) PWSCF : 6m50.91s CPU 8m10.30s WALL This run was terminated on: 16:44:56 9Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=