Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:42:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 21 7 762 359 71 Max 36 22 9 763 374 75 Sum 1241 761 259 27441 13239 2629 bravais-lattice index = 14 lattice parameter (alat) = 8.5388 a.u. unit-cell volume = 277.5434 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.538849 celldm(2)= 1.000000 celldm(3)= 0.682075 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.756855 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.756855 0.653583 0.000000 ) a(3) = ( 0.000000 0.000000 0.682075 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.158008 -0.000000 ) b(2) = ( 0.000000 1.530027 -0.000000 ) b(3) = ( 0.000000 0.000000 1.466114 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) B 3.00 10.81100 B( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3410375 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3410375 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 170 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1832643), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3665286), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.5497929), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.7330572), wk = 0.0019531 k( 6) = ( 0.0000000 0.1912534 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1912534 0.1832643), wk = 0.0078125 k( 8) = ( 0.0000000 0.1912534 0.3665286), wk = 0.0078125 k( 9) = ( 0.0000000 0.1912534 0.5497929), wk = 0.0078125 k( 10) = ( 0.0000000 0.1912534 -0.7330572), wk = 0.0039062 k( 11) = ( 0.0000000 0.3825068 -0.0000000), wk = 0.0039062 k( 12) = ( 0.0000000 0.3825068 0.1832643), wk = 0.0078125 k( 13) = ( 0.0000000 0.3825068 0.3665286), wk = 0.0078125 k( 14) = ( 0.0000000 0.3825068 0.5497929), wk = 0.0078125 k( 15) = ( 0.0000000 0.3825068 -0.7330572), wk = 0.0039062 k( 16) = ( 0.0000000 0.5737602 -0.0000000), wk = 0.0039062 k( 17) = ( 0.0000000 0.5737602 0.1832643), wk = 0.0078125 k( 18) = ( 0.0000000 0.5737602 0.3665286), wk = 0.0078125 k( 19) = ( 0.0000000 0.5737602 0.5497929), wk = 0.0078125 k( 20) = ( 0.0000000 0.5737602 -0.7330572), wk = 0.0039062 k( 21) = ( 0.0000000 -0.7650136 0.0000000), wk = 0.0019531 k( 22) = ( 0.0000000 -0.7650136 0.1832643), wk = 0.0039062 k( 23) = ( 0.0000000 -0.7650136 0.3665286), wk = 0.0039062 k( 24) = ( 0.0000000 -0.7650136 0.5497929), wk = 0.0039062 k( 25) = ( 0.0000000 -0.7650136 -0.7330572), wk = 0.0019531 k( 26) = ( 0.1250000 0.1447510 -0.0000000), wk = 0.0039062 k( 27) = ( 0.1250000 0.1447510 0.1832643), wk = 0.0078125 k( 28) = ( 0.1250000 0.1447510 0.3665286), wk = 0.0078125 k( 29) = ( 0.1250000 0.1447510 0.5497929), wk = 0.0078125 k( 30) = ( 0.1250000 0.1447510 -0.7330572), wk = 0.0039062 k( 31) = ( 0.1250000 0.3360044 -0.0000000), wk = 0.0039062 k( 32) = ( 0.1250000 0.3360044 0.1832643), wk = 0.0078125 k( 33) = ( 0.1250000 0.3360044 0.3665286), wk = 0.0078125 k( 34) = ( 0.1250000 0.3360044 0.5497929), wk = 0.0078125 k( 35) = ( 0.1250000 0.3360044 -0.7330572), wk = 0.0039062 k( 36) = ( 0.1250000 0.5272578 -0.0000000), wk = 0.0039062 k( 37) = ( 0.1250000 0.5272578 0.1832643), wk = 0.0078125 k( 38) = ( 0.1250000 0.5272578 0.3665286), wk = 0.0078125 k( 39) = ( 0.1250000 0.5272578 0.5497929), wk = 0.0078125 k( 40) = ( 0.1250000 0.5272578 -0.7330572), wk = 0.0039062 k( 41) = ( 0.1250000 0.7185112 -0.0000000), wk = 0.0039062 k( 42) = ( 0.1250000 0.7185112 0.1832643), wk = 0.0078125 k( 43) = ( 0.1250000 0.7185112 0.3665286), wk = 0.0078125 k( 44) = ( 0.1250000 0.7185112 0.5497929), wk = 0.0078125 k( 45) = ( 0.1250000 0.7185112 -0.7330572), wk = 0.0039062 k( 46) = ( 0.1250000 -0.6202626 0.0000000), wk = 0.0039062 k( 47) = ( 0.1250000 -0.6202626 0.1832643), wk = 0.0078125 k( 48) = ( 0.1250000 -0.6202626 0.3665286), wk = 0.0078125 k( 49) = ( 0.1250000 -0.6202626 0.5497929), wk = 0.0078125 k( 50) = ( 0.1250000 -0.6202626 -0.7330572), wk = 0.0039062 k( 51) = ( 0.1250000 -0.4290092 0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 -0.4290092 0.1832643), wk = 0.0078125 k( 53) = ( 0.1250000 -0.4290092 0.3665286), wk = 0.0078125 k( 54) = ( 0.1250000 -0.4290092 0.5497929), wk = 0.0078125 k( 55) = ( 0.1250000 -0.4290092 -0.7330572), wk = 0.0039062 k( 56) = ( 0.1250000 -0.2377558 0.0000000), wk = 0.0039062 k( 57) = ( 0.1250000 -0.2377558 0.1832643), wk = 0.0078125 k( 58) = ( 0.1250000 -0.2377558 0.3665286), wk = 0.0078125 k( 59) = ( 0.1250000 -0.2377558 0.5497929), wk = 0.0078125 k( 60) = ( 0.1250000 -0.2377558 -0.7330572), wk = 0.0039062 k( 61) = ( 0.1250000 -0.0465024 0.0000000), wk = 0.0039062 k( 62) = ( 0.1250000 -0.0465024 0.1832643), wk = 0.0078125 k( 63) = ( 0.1250000 -0.0465024 0.3665286), wk = 0.0078125 k( 64) = ( 0.1250000 -0.0465024 0.5497929), wk = 0.0078125 k( 65) = ( 0.1250000 -0.0465024 -0.7330572), wk = 0.0039062 k( 66) = ( 0.2500000 0.2895021 -0.0000000), wk = 0.0039062 k( 67) = ( 0.2500000 0.2895021 0.1832643), wk = 0.0078125 k( 68) = ( 0.2500000 0.2895021 0.3665286), wk = 0.0078125 k( 69) = ( 0.2500000 0.2895021 0.5497929), wk = 0.0078125 k( 70) = ( 0.2500000 0.2895021 -0.7330572), wk = 0.0039062 k( 71) = ( 0.2500000 0.4807555 -0.0000000), wk = 0.0039062 k( 72) = ( 0.2500000 0.4807555 0.1832643), wk = 0.0078125 k( 73) = ( 0.2500000 0.4807555 0.3665286), wk = 0.0078125 k( 74) = ( 0.2500000 0.4807555 0.5497929), wk = 0.0078125 k( 75) = ( 0.2500000 0.4807555 -0.7330572), wk = 0.0039062 k( 76) = ( 0.2500000 0.6720089 -0.0000000), wk = 0.0039062 k( 77) = ( 0.2500000 0.6720089 0.1832643), wk = 0.0078125 k( 78) = ( 0.2500000 0.6720089 0.3665286), wk = 0.0078125 k( 79) = ( 0.2500000 0.6720089 0.5497929), wk = 0.0078125 k( 80) = ( 0.2500000 0.6720089 -0.7330572), wk = 0.0039062 k( 81) = ( 0.2500000 0.8632623 -0.0000000), wk = 0.0039062 k( 82) = ( 0.2500000 0.8632623 0.1832643), wk = 0.0078125 k( 83) = ( 0.2500000 0.8632623 0.3665286), wk = 0.0078125 k( 84) = ( 0.2500000 0.8632623 0.5497929), wk = 0.0078125 k( 85) = ( 0.2500000 0.8632623 -0.7330572), wk = 0.0039062 k( 86) = ( 0.2500000 -0.4755115 0.0000000), wk = 0.0039062 k( 87) = ( 0.2500000 -0.4755115 0.1832643), wk = 0.0078125 k( 88) = ( 0.2500000 -0.4755115 0.3665286), wk = 0.0078125 k( 89) = ( 0.2500000 -0.4755115 0.5497929), wk = 0.0078125 k( 90) = ( 0.2500000 -0.4755115 -0.7330572), wk = 0.0039062 k( 91) = ( 0.2500000 -0.2842581 0.0000000), wk = 0.0039062 k( 92) = ( 0.2500000 -0.2842581 0.1832643), wk = 0.0078125 k( 93) = ( 0.2500000 -0.2842581 0.3665286), wk = 0.0078125 k( 94) = ( 0.2500000 -0.2842581 0.5497929), wk = 0.0078125 k( 95) = ( 0.2500000 -0.2842581 -0.7330572), wk = 0.0039062 k( 96) = ( 0.2500000 -0.0930047 0.0000000), wk = 0.0039062 k( 97) = ( 0.2500000 -0.0930047 0.1832643), wk = 0.0078125 k( 98) = ( 0.2500000 -0.0930047 0.3665286), wk = 0.0078125 k( 99) = ( 0.2500000 -0.0930047 0.5497929), wk = 0.0078125 k( 100) = ( 0.2500000 -0.0930047 -0.7330572), wk = 0.0039062 k( 101) = ( 0.2500000 0.0982487 -0.0000000), wk = 0.0039062 k( 102) = ( 0.2500000 0.0982487 0.1832643), wk = 0.0078125 k( 103) = ( 0.2500000 0.0982487 0.3665286), wk = 0.0078125 k( 104) = ( 0.2500000 0.0982487 0.5497929), wk = 0.0078125 k( 105) = ( 0.2500000 0.0982487 -0.7330572), wk = 0.0039062 k( 106) = ( 0.3750000 0.4342531 -0.0000000), wk = 0.0039062 k( 107) = ( 0.3750000 0.4342531 0.1832643), wk = 0.0078125 k( 108) = ( 0.3750000 0.4342531 0.3665286), wk = 0.0078125 k( 109) = ( 0.3750000 0.4342531 0.5497929), wk = 0.0078125 k( 110) = ( 0.3750000 0.4342531 -0.7330572), wk = 0.0039062 k( 111) = ( 0.3750000 0.6255065 -0.0000000), wk = 0.0039062 k( 112) = ( 0.3750000 0.6255065 0.1832643), wk = 0.0078125 k( 113) = ( 0.3750000 0.6255065 0.3665286), wk = 0.0078125 k( 114) = ( 0.3750000 0.6255065 0.5497929), wk = 0.0078125 k( 115) = ( 0.3750000 0.6255065 -0.7330572), wk = 0.0039062 k( 116) = ( 0.3750000 0.8167599 -0.0000000), wk = 0.0039062 k( 117) = ( 0.3750000 0.8167599 0.1832643), wk = 0.0078125 k( 118) = ( 0.3750000 0.8167599 0.3665286), wk = 0.0078125 k( 119) = ( 0.3750000 0.8167599 0.5497929), wk = 0.0078125 k( 120) = ( 0.3750000 0.8167599 -0.7330572), wk = 0.0039062 k( 121) = ( 0.3750000 1.0080133 -0.0000000), wk = 0.0039062 k( 122) = ( 0.3750000 1.0080133 0.1832643), wk = 0.0078125 k( 123) = ( 0.3750000 1.0080133 0.3665286), wk = 0.0078125 k( 124) = ( 0.3750000 1.0080133 0.5497929), wk = 0.0078125 k( 125) = ( 0.3750000 1.0080133 -0.7330572), wk = 0.0039062 k( 126) = ( 0.3750000 -0.3307605 0.0000000), wk = 0.0039062 k( 127) = ( 0.3750000 -0.3307605 0.1832643), wk = 0.0078125 k( 128) = ( 0.3750000 -0.3307605 0.3665286), wk = 0.0078125 k( 129) = ( 0.3750000 -0.3307605 0.5497929), wk = 0.0078125 k( 130) = ( 0.3750000 -0.3307605 -0.7330572), wk = 0.0039062 k( 131) = ( 0.3750000 -0.1395071 -0.0000000), wk = 0.0039062 k( 132) = ( 0.3750000 -0.1395071 0.1832643), wk = 0.0078125 k( 133) = ( 0.3750000 -0.1395071 0.3665286), wk = 0.0078125 k( 134) = ( 0.3750000 -0.1395071 0.5497929), wk = 0.0078125 k( 135) = ( 0.3750000 -0.1395071 -0.7330572), wk = 0.0039062 k( 136) = ( 0.3750000 0.0517463 -0.0000000), wk = 0.0039062 k( 137) = ( 0.3750000 0.0517463 0.1832643), wk = 0.0078125 k( 138) = ( 0.3750000 0.0517463 0.3665286), wk = 0.0078125 k( 139) = ( 0.3750000 0.0517463 0.5497929), wk = 0.0078125 k( 140) = ( 0.3750000 0.0517463 -0.7330572), wk = 0.0039062 k( 141) = ( 0.3750000 0.2429997 -0.0000000), wk = 0.0039062 k( 142) = ( 0.3750000 0.2429997 0.1832643), wk = 0.0078125 k( 143) = ( 0.3750000 0.2429997 0.3665286), wk = 0.0078125 k( 144) = ( 0.3750000 0.2429997 0.5497929), wk = 0.0078125 k( 145) = ( 0.3750000 0.2429997 -0.7330572), wk = 0.0039062 k( 146) = ( -0.5000000 -0.5790042 0.0000000), wk = 0.0019531 k( 147) = ( -0.5000000 -0.5790042 0.1832643), wk = 0.0039062 k( 148) = ( -0.5000000 -0.5790042 0.3665286), wk = 0.0039062 k( 149) = ( -0.5000000 -0.5790042 0.5497929), wk = 0.0039062 k( 150) = ( -0.5000000 -0.5790042 -0.7330572), wk = 0.0019531 k( 151) = ( -0.5000000 -0.3877508 0.0000000), wk = 0.0039062 k( 152) = ( -0.5000000 -0.3877508 0.1832643), wk = 0.0078125 k( 153) = ( -0.5000000 -0.3877508 0.3665286), wk = 0.0078125 k( 154) = ( -0.5000000 -0.3877508 0.5497929), wk = 0.0078125 k( 155) = ( -0.5000000 -0.3877508 -0.7330572), wk = 0.0039062 k( 156) = ( -0.5000000 -0.1964974 0.0000000), wk = 0.0039062 k( 157) = ( -0.5000000 -0.1964974 0.1832643), wk = 0.0078125 k( 158) = ( -0.5000000 -0.1964974 0.3665286), wk = 0.0078125 k( 159) = ( -0.5000000 -0.1964974 0.5497929), wk = 0.0078125 k( 160) = ( -0.5000000 -0.1964974 -0.7330572), wk = 0.0039062 k( 161) = ( -0.5000000 -0.0052440 0.0000000), wk = 0.0039062 k( 162) = ( -0.5000000 -0.0052440 0.1832643), wk = 0.0078125 k( 163) = ( -0.5000000 -0.0052440 0.3665286), wk = 0.0078125 k( 164) = ( -0.5000000 -0.0052440 0.5497929), wk = 0.0078125 k( 165) = ( -0.5000000 -0.0052440 -0.7330572), wk = 0.0039062 k( 166) = ( -0.5000000 -1.3440178 0.0000000), wk = 0.0019531 k( 167) = ( -0.5000000 -1.3440178 0.1832643), wk = 0.0039062 k( 168) = ( -0.5000000 -1.3440178 0.3665286), wk = 0.0039062 k( 169) = ( -0.5000000 -1.3440178 0.5497929), wk = 0.0039062 k( 170) = ( -0.5000000 -1.3440178 -0.7330572), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0078125 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0078125 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0078125 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0039062 k( 12) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0078125 k( 13) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0078125 k( 14) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0078125 k( 15) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 16) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0039062 k( 17) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0078125 k( 18) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0078125 k( 19) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0078125 k( 20) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 21) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 22) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 23) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 24) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 25) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 26) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0039062 k( 27) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0078125 k( 28) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0078125 k( 29) = ( 0.1250000 0.0000000 0.3750000), wk = 0.0078125 k( 30) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0039062 k( 31) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0039062 k( 32) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0078125 k( 33) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0078125 k( 34) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0078125 k( 35) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 36) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0039062 k( 37) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0078125 k( 38) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0078125 k( 39) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0078125 k( 40) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 41) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0039062 k( 42) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0078125 k( 43) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0078125 k( 44) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0078125 k( 45) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 46) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0039062 k( 47) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0078125 k( 48) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0078125 k( 49) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0078125 k( 50) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 51) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0078125 k( 53) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0078125 k( 54) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0078125 k( 55) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0039062 k( 57) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0078125 k( 58) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0078125 k( 59) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0078125 k( 60) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 61) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0039062 k( 62) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0078125 k( 63) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0078125 k( 64) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0078125 k( 65) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 66) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0039062 k( 67) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0078125 k( 68) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0078125 k( 69) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0078125 k( 70) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0039062 k( 71) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0039062 k( 72) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0078125 k( 73) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0078125 k( 74) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0078125 k( 75) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 76) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0039062 k( 77) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0078125 k( 78) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0078125 k( 79) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0078125 k( 80) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 81) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0039062 k( 82) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0078125 k( 83) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0078125 k( 84) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0078125 k( 85) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 86) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0039062 k( 87) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0078125 k( 88) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0078125 k( 89) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0078125 k( 90) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 91) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0039062 k( 92) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0078125 k( 93) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0078125 k( 94) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0078125 k( 95) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0039062 k( 97) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0078125 k( 98) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0078125 k( 99) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0078125 k( 100) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 101) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0039062 k( 102) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0078125 k( 103) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0078125 k( 104) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0078125 k( 105) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062 k( 106) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0039062 k( 107) = ( 0.3750000 0.0000000 0.1250000), wk = 0.0078125 k( 108) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0078125 k( 109) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0078125 k( 110) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0039062 k( 111) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0039062 k( 112) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0078125 k( 113) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0078125 k( 114) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0078125 k( 115) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 116) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0039062 k( 117) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0078125 k( 118) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0078125 k( 119) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0078125 k( 120) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 121) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0039062 k( 122) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0078125 k( 123) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0078125 k( 124) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0078125 k( 125) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 126) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0039062 k( 127) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0078125 k( 128) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0078125 k( 129) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0078125 k( 130) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 131) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0039062 k( 132) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0078125 k( 133) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0078125 k( 134) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0078125 k( 135) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0039062 k( 137) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0078125 k( 138) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0078125 k( 139) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0078125 k( 140) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 141) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0039062 k( 142) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0078125 k( 143) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0078125 k( 144) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0078125 k( 145) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 146) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0019531 k( 147) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 148) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 149) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 150) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 151) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0039062 k( 152) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0078125 k( 153) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0078125 k( 154) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0078125 k( 155) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 156) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0039062 k( 157) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0078125 k( 158) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0078125 k( 159) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0078125 k( 160) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 161) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0039062 k( 162) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0078125 k( 163) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0078125 k( 164) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0078125 k( 165) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 166) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 167) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 168) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 169) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 170) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 27441 G-vectors FFT dimensions: ( 50, 50, 36) Smooth grid: 13239 G-vectors FFT dimensions: ( 40, 40, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 120, 42) NL pseudopotentials 0.09 Mb ( 60, 96) Each V/rho on FFT grid 0.04 Mb ( 2500) Each G-vector array 0.01 Mb ( 762) G-vector shells 0.00 Mb ( 398) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 120, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.12 Mb ( 96, 2, 42) Arrays for rho mixing 0.31 Mb ( 2500, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 33.99764, renormalised to 34.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 32.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 13.9 secs total energy = -291.69902851 Ry Harris-Foulkes estimate = -292.00234564 Ry estimated scf accuracy < 0.38794687 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 3.2 total cpu time spent up to now is 26.1 secs total energy = -291.73653578 Ry Harris-Foulkes estimate = -292.10116873 Ry estimated scf accuracy < 0.83640584 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 3.0 total cpu time spent up to now is 36.3 secs total energy = -291.90109130 Ry Harris-Foulkes estimate = -291.90423455 Ry estimated scf accuracy < 0.00748147 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-05, avg # of iterations = 2.2 total cpu time spent up to now is 46.6 secs total energy = -291.90293100 Ry Harris-Foulkes estimate = -291.90309943 Ry estimated scf accuracy < 0.00059598 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-06, avg # of iterations = 3.2 total cpu time spent up to now is 57.4 secs total energy = -291.90307518 Ry Harris-Foulkes estimate = -291.90309374 Ry estimated scf accuracy < 0.00004541 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 2.2 total cpu time spent up to now is 66.7 secs total energy = -291.90308147 Ry Harris-Foulkes estimate = -291.90308215 Ry estimated scf accuracy < 0.00000179 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-09, avg # of iterations = 3.2 total cpu time spent up to now is 78.0 secs total energy = -291.90308211 Ry Harris-Foulkes estimate = -291.90308218 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-10, avg # of iterations = 2.7 total cpu time spent up to now is 88.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1661 PWs) bands (ev): -41.0430 -41.0430 -40.8338 -40.8338 -16.9588 -16.9588 -16.4956 -16.4956 -14.6335 -14.6335 -14.3481 -14.3481 -14.0157 -14.0157 -13.8894 -13.8894 7.7112 7.7112 12.2375 12.2375 15.5307 15.5307 16.3600 16.3600 16.4236 16.4236 16.6182 16.6182 18.0415 18.0415 19.2641 19.2641 20.0728 20.0728 20.2381 20.2381 21.2814 21.2814 21.4092 21.4092 22.2760 22.2760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1833 ( 1669 PWs) bands (ev): -41.0314 -41.0314 -40.8376 -40.8376 -16.9510 -16.9510 -16.5246 -16.5246 -14.6170 -14.6170 -14.3593 -14.3593 -14.0391 -14.0391 -13.9366 -13.9366 7.9504 7.9504 12.4563 12.4563 15.1003 15.1003 16.2044 16.2044 16.5710 16.5710 16.7057 16.7057 17.7499 17.7499 18.6458 18.6458 20.0709 20.0709 20.5506 20.5506 21.1979 21.1979 21.4505 21.4505 22.3229 22.3229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3665 ( 1671 PWs) bands (ev): -40.9992 -40.9992 -40.8502 -40.8502 -16.9269 -16.9269 -16.6035 -16.6035 -14.5766 -14.5766 -14.3675 -14.3675 -14.1275 -14.1275 -14.0303 -14.0303 8.6255 8.6255 12.9091 12.9091 14.1101 14.1101 15.8050 15.8050 16.9442 16.9442 16.9698 16.9698 17.0620 17.0620 17.4272 17.4272 20.4031 20.4031 21.2521 21.2521 21.3921 21.3921 21.6488 21.6488 22.6149 22.6149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5601 0.5601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5498 ( 1655 PWs) bands (ev): -40.9551 -40.9551 -40.8740 -40.8740 -16.8817 -16.8817 -16.7084 -16.7084 -14.5223 -14.5223 -14.3559 -14.3559 -14.2438 -14.2438 -14.1193 -14.1193 9.6390 9.6390 12.2299 12.2299 14.2082 14.2082 15.5872 15.5872 16.0385 16.0385 16.3756 16.3756 17.1391 17.1391 17.3380 17.3380 21.4233 21.4233 21.7859 21.7859 21.8992 21.8992 22.1850 22.1850 23.1131 23.1131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7331 ( 1646 PWs) bands (ev): -40.9103 -40.9103 -40.9103 -40.9103 -16.8082 -16.8082 -16.8082 -16.8082 -14.4391 -14.4391 -14.4391 -14.4391 -14.2090 -14.2090 -14.2090 -14.2090 10.8860 10.8860 10.8860 10.8860 15.0781 15.0781 15.0781 15.0781 15.7524 15.7524 15.7524 15.7524 17.2941 17.2941 17.2941 17.2941 22.0771 22.0771 22.0771 22.0771 22.4833 22.4833 22.4833 22.4833 23.5117 23.5117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1913-0.0000 ( 1680 PWs) bands (ev): -41.0331 -41.0331 -40.8380 -40.8380 -16.9527 -16.9527 -16.5273 -16.5273 -14.6194 -14.6194 -14.3647 -14.3647 -14.0533 -14.0533 -13.8970 -13.8970 7.9689 7.9689 12.4519 12.4519 14.8772 14.8772 15.7279 15.7279 16.6390 16.6390 17.6626 17.6626 18.3843 18.3843 18.8551 18.8551 19.1436 19.1436 19.6599 19.6599 21.0833 21.0833 22.5438 22.5438 23.0539 23.0539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1913 0.1833 ( 1674 PWs) bands (ev): -41.0216 -41.0216 -40.8412 -40.8412 -16.9460 -16.9460 -16.5542 -16.5542 -14.6053 -14.6053 -14.3746 -14.3746 -14.0814 -14.0814 -13.9376 -13.9376 8.1897 8.1897 12.6547 12.6547 14.9780 14.9780 15.3607 15.3607 16.5374 16.5374 17.4150 17.4150 17.9832 17.9832 18.1526 18.1526 19.5699 19.5699 20.2548 20.2548 21.3160 21.3160 22.1913 22.1913 22.8617 22.8617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1913 0.3665 ( 1662 PWs) bands (ev): -40.9906 -40.9906 -40.8520 -40.8520 -16.9252 -16.9252 -16.6276 -16.6276 -14.5729 -14.5729 -14.3783 -14.3783 -14.1717 -14.1717 -14.0247 -14.0247 8.8099 8.8099 12.9761 12.9761 14.2643 14.2643 15.3785 15.3785 16.6678 16.6678 17.0552 17.0552 17.1381 17.1381 17.2669 17.2669 20.3472 20.3472 21.0611 21.0611 21.6463 21.6463 22.0177 22.0177 23.1497 23.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9873 0.9873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1913 0.5498 ( 1656 PWs) bands (ev): -40.9489 -40.9489 -40.8737 -40.8737 -16.8854 -16.8854 -16.7257 -16.7257 -14.5316 -14.5316 -14.3599 -14.3599 -14.2777 -14.2777 -14.1167 -14.1167 9.7376 9.7376 12.1579 12.1579 14.4368 14.4368 15.5466 15.5466 16.1486 16.1486 16.3270 16.3270 16.9877 16.9877 17.0718 17.0718 21.3228 21.3228 21.8761 21.8761 22.1040 22.1040 22.2672 22.2672 23.4631 23.4631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1913-0.7331 ( 1646 PWs) bands (ev): -40.9070 -40.9070 -40.9070 -40.9070 -16.8188 -16.8188 -16.8180 -16.8180 -14.4836 -14.4836 -14.4184 -14.4184 -14.2533 -14.2533 -14.1847 -14.1847 10.8790 10.8790 10.8944 10.8944 15.1996 15.1996 15.2131 15.2131 15.8390 15.8390 15.8474 15.8474 17.0610 17.0610 17.0690 17.0690 22.0168 22.0168 22.0677 22.0677 22.5491 22.5491 22.5556 22.5556 23.7328 23.7332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3825-0.0000 ( 1672 PWs) bands (ev): -41.0048 -41.0048 -40.8506 -40.8506 -16.9345 -16.9345 -16.6093 -16.6093 -14.5918 -14.5918 -14.3924 -14.3924 -14.1351 -14.1351 -13.9225 -13.9225 8.6064 8.6064 12.9074 12.9074 13.9458 13.9458 16.0088 16.0088 16.2699 16.2699 17.7750 17.7750 18.1230 18.1230 18.7330 18.7330 19.0704 19.0704 19.7635 19.7635 20.4306 20.4306 22.9178 22.9178 22.9707 22.9707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1441 0.1441 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3825 0.1833 ( 1665 PWs) bands (ev): -40.9948 -40.9948 -40.8521 -40.8521 -16.9309 -16.9309 -16.6310 -16.6310 -14.5878 -14.5878 -14.3941 -14.3941 -14.1692 -14.1692 -13.9545 -13.9545 8.7761 8.7761 13.0750 13.0750 14.1344 14.1344 15.5455 15.5455 16.1458 16.1458 17.3362 17.3362 17.7187 17.7187 18.2912 18.2912 19.3925 19.3925 20.2788 20.2788 21.0887 21.0887 22.8925 22.8925 23.2020 23.2020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3825 0.3665 ( 1656 PWs) bands (ev): -40.9682 -40.9682 -40.8585 -40.8585 -16.9191 -16.9191 -16.6907 -16.6907 -14.5812 -14.5812 -14.3788 -14.3788 -14.2624 -14.2624 -14.0302 -14.0302 9.2509 9.2509 13.0117 13.0117 14.4335 14.4335 15.0407 15.0407 16.3751 16.3751 16.5651 16.5651 17.0678 17.0678 17.4795 17.4795 20.3164 20.3164 21.0581 21.0581 21.8802 21.8802 22.5650 22.5650 23.9008 23.9008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3825 0.5498 ( 1648 PWs) bands (ev): -40.9330 -40.9330 -40.8735 -40.8735 -16.8934 -16.8934 -16.7705 -16.7705 -14.5640 -14.5640 -14.3861 -14.3861 -14.3186 -14.3186 -14.1201 -14.1201 9.9692 9.9692 11.9957 11.9957 14.8901 14.8901 15.4730 15.4730 15.8234 15.8234 16.2189 16.2189 16.9206 16.9206 17.1292 17.1292 21.1988 21.1988 21.9968 21.9968 22.3280 22.3280 22.3848 22.3848 24.3272 24.3272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3825-0.7331 ( 1644 PWs) bands (ev): -40.8990 -40.8990 -40.8990 -40.8990 -16.8446 -16.8446 -16.8434 -16.8434 -14.5335 -14.5335 -14.4577 -14.4577 -14.2658 -14.2658 -14.1852 -14.1852 10.8866 10.8866 10.9039 10.9039 15.3108 15.3108 15.3649 15.3649 15.8287 15.8287 15.8677 15.8677 17.0318 17.0318 17.0426 17.0426 21.8683 21.8683 21.9006 21.9006 22.6733 22.6733 22.6806 22.6806 24.5136 24.5137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5738-0.0000 ( 1655 PWs) bands (ev): -40.9683 -40.9683 -40.8709 -40.8709 -16.9040 -16.9040 -16.7077 -16.7077 -14.5726 -14.5726 -14.4181 -14.4181 -14.1855 -14.1855 -13.9640 -13.9640 9.2271 9.2271 12.9645 12.9645 14.3392 14.3392 15.5894 15.5894 15.8579 15.8579 17.3187 17.3187 17.7404 17.7404 18.5851 18.5851 19.5880 19.5880 19.7942 19.7942 21.2122 21.2122 22.3965 22.3965 22.4451 22.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5738 0.1833 ( 1661 PWs) bands (ev): -40.9608 -40.9608 -40.8704 -40.8704 -16.9044 -16.9044 -16.7233 -16.7233 -14.5854 -14.5854 -14.4050 -14.4050 -14.2246 -14.2246 -13.9892 -13.9892 9.3430 9.3430 13.1329 13.1329 14.3437 14.3437 15.1704 15.1704 16.1568 16.1568 16.7741 16.7741 17.4554 17.4554 18.1827 18.1827 20.0653 20.0653 20.1659 20.1659 21.5144 21.5144 22.5042 22.5042 22.9453 22.9453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5738 0.3665 ( 1656 PWs) bands (ev): -40.9401 -40.9401 -40.8708 -40.8708 -16.9045 -16.9045 -16.7661 -16.7661 -14.6062 -14.6062 -14.3781 -14.3781 -14.3135 -14.3135 -14.0527 -14.0527 9.6770 9.6770 12.8204 12.8204 14.3978 14.3978 15.4811 15.4811 15.8375 15.8375 16.3345 16.3345 17.0949 17.0949 17.5484 17.5484 20.7321 20.7321 20.9644 20.9644 22.1581 22.1581 22.5270 22.5270 24.0937 24.0937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5738 0.5498 ( 1649 PWs) bands (ev): -40.9141 -40.9141 -40.8765 -40.8765 -16.8973 -16.8973 -16.8226 -16.8226 -14.6026 -14.6026 -14.4525 -14.4525 -14.2975 -14.2975 -14.1333 -14.1333 10.2075 10.2075 11.8366 11.8366 14.8284 14.8284 15.2088 15.2088 15.7458 15.7458 16.1307 16.1307 17.3110 17.3110 17.4650 17.4650 21.4001 21.4001 21.8916 21.8916 22.2909 22.2909 22.7996 22.7996 25.0336 25.0336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5738-0.7331 ( 1656 PWs) bands (ev): -40.8913 -40.8913 -40.8913 -40.8913 -16.8717 -16.8717 -16.8707 -16.8707 -14.5698 -14.5698 -14.5277 -14.5277 -14.2436 -14.2436 -14.1979 -14.1979 10.9238 10.9238 10.9334 10.9334 14.9333 14.9333 14.9631 14.9631 15.8894 15.8894 15.9100 15.9100 17.5931 17.5931 17.5938 17.5938 21.9518 21.9518 21.9648 21.9648 22.7375 22.7375 22.7440 22.7440 25.1426 25.1428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7650 0.0000 ( 1662 PWs) bands (ev): -40.9466 -40.9466 -40.8865 -40.8865 -16.8777 -16.8777 -16.7636 -16.7636 -14.5628 -14.5628 -14.4406 -14.4406 -14.1854 -14.1854 -13.9900 -13.9900 9.4500 9.4500 13.0450 13.0450 14.8349 14.8349 15.3126 15.3126 15.7428 15.7428 16.6311 16.6311 17.5564 17.5564 18.5125 18.5125 19.9303 19.9303 20.3443 20.3443 21.6550 21.6550 21.7347 21.7347 22.4174 22.4174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9896 0.9896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7650 0.1833 ( 1650 PWs) bands (ev): -40.9400 -40.9400 -40.8844 -40.8844 -16.8807 -16.8807 -16.7754 -16.7754 -14.5856 -14.5856 -14.4204 -14.4204 -14.2251 -14.2251 -14.0113 -14.0113 9.5513 9.5513 13.1359 13.1359 14.6263 14.6263 15.1786 15.1786 16.1313 16.1313 16.2079 16.2079 17.4188 17.4188 18.0476 18.0476 20.0787 20.0787 20.7991 20.7991 21.7913 21.7913 22.3878 22.3878 22.4376 22.4376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7650 0.3665 ( 1652 PWs) bands (ev): -40.9234 -40.9234 -40.8809 -40.8809 -16.8888 -16.8888 -16.8080 -16.8080 -14.6178 -14.6178 -14.4043 -14.4043 -14.2986 -14.2986 -14.0681 -14.0681 9.8467 9.8467 12.6609 12.6609 14.6403 14.6403 15.3367 15.3367 15.9458 15.9458 16.1296 16.1296 17.1222 17.1222 17.5135 17.5135 20.6748 20.6748 21.7633 21.7633 21.9786 21.9786 22.4108 22.4108 23.6861 23.6861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7650 0.5498 ( 1652 PWs) bands (ev): -40.9034 -40.9034 -40.8807 -40.8807 -16.8940 -16.8940 -16.8501 -16.8501 -14.6185 -14.6185 -14.4820 -14.4820 -14.2812 -14.2812 -14.1426 -14.1426 10.3182 10.3182 11.7560 11.7560 14.8251 14.8251 14.8655 14.8655 15.9105 15.9105 16.0579 16.0579 17.5475 17.5475 17.6181 17.6181 21.6165 21.6165 22.1965 22.1965 22.3003 22.3003 22.6602 22.6602 24.7385 24.7385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7650-0.7331 ( 1656 PWs) bands (ev): -40.8880 -40.8880 -40.8880 -40.8880 -16.8829 -16.8829 -16.8829 -16.8829 -14.5708 -14.5708 -14.5708 -14.5708 -14.2179 -14.2179 -14.2179 -14.2179 10.9542 10.9542 10.9542 10.9542 14.7162 14.7162 14.7162 14.7162 15.9211 15.9211 15.9211 15.9211 17.9061 17.9061 17.9061 17.9061 22.2299 22.2299 22.2299 22.2299 22.6342 22.6342 22.6342 22.6342 25.3423 25.3423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1448-0.0000 ( 1680 PWs) bands (ev): -41.0331 -41.0331 -40.8380 -40.8380 -16.9527 -16.9527 -16.5273 -16.5273 -14.6194 -14.6194 -14.3647 -14.3647 -14.0533 -14.0533 -13.8970 -13.8970 7.9689 7.9689 12.4519 12.4519 14.8772 14.8772 15.7279 15.7279 16.6390 16.6390 17.6626 17.6626 18.3843 18.3843 18.8551 18.8551 19.1436 19.1436 19.6599 19.6599 21.0833 21.0833 22.5438 22.5438 23.0539 23.0539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1448 0.1833 ( 1674 PWs) bands (ev): -41.0216 -41.0216 -40.8412 -40.8412 -16.9460 -16.9460 -16.5542 -16.5542 -14.6053 -14.6053 -14.3746 -14.3746 -14.0814 -14.0814 -13.9376 -13.9376 8.1897 8.1897 12.6547 12.6547 14.9780 14.9780 15.3607 15.3607 16.5374 16.5374 17.4150 17.4150 17.9832 17.9832 18.1526 18.1526 19.5699 19.5699 20.2547 20.2547 21.3160 21.3160 22.1913 22.1913 22.8617 22.8617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1448 0.3665 ( 1662 PWs) bands (ev): -40.9906 -40.9906 -40.8520 -40.8520 -16.9252 -16.9252 -16.6276 -16.6276 -14.5729 -14.5729 -14.3783 -14.3783 -14.1717 -14.1717 -14.0247 -14.0247 8.8099 8.8099 12.9761 12.9761 14.2643 14.2643 15.3785 15.3785 16.6678 16.6678 17.0552 17.0552 17.1381 17.1381 17.2669 17.2669 20.3472 20.3472 21.0611 21.0611 21.6463 21.6463 22.0177 22.0177 23.1497 23.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9873 0.9873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1448 0.5498 ( 1656 PWs) bands (ev): -40.9489 -40.9489 -40.8737 -40.8737 -16.8854 -16.8854 -16.7257 -16.7257 -14.5316 -14.5316 -14.3599 -14.3599 -14.2777 -14.2777 -14.1167 -14.1167 9.7376 9.7376 12.1579 12.1579 14.4368 14.4368 15.5466 15.5466 16.1486 16.1486 16.3270 16.3270 16.9877 16.9877 17.0718 17.0718 21.3228 21.3228 21.8761 21.8761 22.1040 22.1040 22.2672 22.2672 23.4631 23.4631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1448-0.7331 ( 1646 PWs) bands (ev): -40.9070 -40.9070 -40.9070 -40.9070 -16.8188 -16.8188 -16.8180 -16.8180 -14.4836 -14.4836 -14.4184 -14.4184 -14.2533 -14.2533 -14.1847 -14.1847 10.8790 10.8790 10.8944 10.8944 15.1996 15.1996 15.2131 15.2131 15.8390 15.8390 15.8474 15.8474 17.0610 17.0610 17.0690 17.0690 22.0168 22.0168 22.0677 22.0677 22.5491 22.5491 22.5556 22.5556 23.7327 23.7327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3360-0.0000 ( 1667 PWs) bands (ev): -41.0105 -41.0105 -40.8446 -40.8446 -16.9469 -16.9469 -16.5966 -16.5966 -14.6067 -14.6067 -14.3980 -14.3980 -14.1318 -14.1318 -13.9022 -13.9022 8.5402 8.5402 13.0796 13.0796 13.6053 13.6053 16.0056 16.0056 16.4479 16.4479 18.0836 18.0836 18.2479 18.2479 18.6539 18.6539 18.7606 18.7606 19.7568 19.7568 20.4224 20.4224 22.8512 22.8512 23.2153 23.2153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2353 0.2353 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3360 0.1833 ( 1666 PWs) bands (ev): -41.0001 -41.0001 -40.8467 -40.8467 -16.9418 -16.9418 -16.6188 -16.6188 -14.5975 -14.5975 -14.4034 -14.4034 -14.1626 -14.1626 -13.9412 -13.9412 8.7120 8.7120 13.1914 13.1914 13.8623 13.8623 15.5980 15.5980 16.1555 16.1555 17.6627 17.6627 17.7136 17.7136 18.1653 18.1653 19.5086 19.5086 20.1860 20.1860 20.9678 20.9678 22.9694 22.9694 23.4858 23.4858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3360 0.3665 ( 1657 PWs) bands (ev): -40.9724 -40.9724 -40.8543 -40.8543 -16.9259 -16.9259 -16.6801 -16.6801 -14.5771 -14.5771 -14.3962 -14.3962 -14.2493 -14.2493 -14.0337 -14.0337 9.1913 9.1913 12.9886 12.9886 14.5577 14.5577 14.8037 14.8037 16.4290 16.4290 16.7006 16.7006 17.0713 17.0713 17.4405 17.4405 20.6088 20.6088 20.9778 20.9778 21.6943 21.6943 22.7539 22.7539 24.2950 24.2950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3360 0.5498 ( 1652 PWs) bands (ev): -40.9352 -40.9352 -40.8714 -40.8714 -16.8948 -16.8948 -16.7625 -16.7625 -14.5463 -14.5463 -14.3754 -14.3754 -14.3351 -14.3351 -14.1404 -14.1404 9.9130 9.9130 11.9474 11.9474 14.9879 14.9879 15.4212 15.4212 15.9601 15.9601 16.2249 16.2249 16.8458 16.8458 17.0025 17.0025 21.6403 21.6403 21.9994 21.9994 22.1720 22.1720 22.5994 22.5994 24.6786 24.6786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3360-0.7331 ( 1644 PWs) bands (ev): -40.8990 -40.8990 -40.8990 -40.8990 -16.8422 -16.8422 -16.8380 -16.8380 -14.4981 -14.4981 -14.4572 -14.4572 -14.2726 -14.2726 -14.2245 -14.2245 10.8356 10.8356 10.8479 10.8479 15.4109 15.4109 15.4366 15.4366 15.9281 15.9281 15.9322 15.9322 16.8383 16.8383 16.8565 16.8565 22.3053 22.3053 22.3459 22.3459 22.5719 22.5719 22.5823 22.5823 24.6787 24.6787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5273-0.0000 ( 1653 PWs) bands (ev): -40.9770 -40.9770 -40.8621 -40.8621 -16.9216 -16.9216 -16.6898 -16.6898 -14.5838 -14.5838 -14.4279 -14.4279 -14.1878 -14.1878 -13.9382 -13.9382 9.1987 9.1987 12.9053 12.9053 14.0088 14.0088 15.7209 15.7209 15.8709 15.8709 17.9426 17.9426 18.0485 18.0485 18.7038 18.7038 18.8342 18.8342 19.5616 19.5616 21.0859 21.0859 22.3587 22.3587 22.9962 22.9962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5273 0.1833 ( 1657 PWs) bands (ev): -40.9687 -40.9687 -40.8623 -40.8623 -16.9201 -16.9201 -16.7063 -16.7063 -14.5898 -14.5898 -14.4195 -14.4195 -14.2232 -14.2232 -13.9709 -13.9709 9.3054 9.3054 13.1864 13.1864 13.9329 13.9329 15.1149 15.1149 16.3060 16.3060 17.1657 17.1657 17.6193 17.6193 18.2553 18.2553 19.8434 19.8434 19.9562 19.9562 21.3293 21.3293 22.6368 22.6368 23.4915 23.4915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5273 0.3665 ( 1653 PWs) bands (ev): -40.9462 -40.9462 -40.8646 -40.8646 -16.9150 -16.9150 -16.7519 -16.7519 -14.5994 -14.5994 -14.3919 -14.3919 -14.3115 -14.3115 -14.0511 -14.0511 9.6161 9.6161 12.8989 12.8989 14.0727 14.0727 15.2407 15.2407 16.2826 16.2826 16.5006 16.5006 17.0384 17.0384 17.6424 17.6424 20.7931 20.7931 21.0178 21.0178 21.8183 21.8183 22.7981 22.7981 24.7516 24.7516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5273 0.5498 ( 1654 PWs) bands (ev): -40.9176 -40.9176 -40.8732 -40.8732 -16.9009 -16.9009 -16.8128 -16.8128 -14.5882 -14.5882 -14.4336 -14.4336 -14.3239 -14.3239 -14.1480 -14.1480 10.1227 10.1227 11.7839 11.7839 14.8597 14.8597 15.3203 15.3203 15.8627 15.8627 16.1120 16.1120 17.2630 17.2630 17.3864 17.3864 21.8321 21.8321 21.9086 21.9086 22.3310 22.3310 22.6447 22.6447 25.3952 25.3952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5273-0.7331 ( 1636 PWs) bands (ev): -40.8909 -40.8909 -40.8909 -40.8909 -16.8715 -16.8715 -16.8634 -16.8634 -14.5532 -14.5532 -14.5062 -14.5062 -14.2630 -14.2630 -14.2256 -14.2256 10.8380 10.8380 10.8402 10.8402 15.1661 15.1661 15.1684 15.1684 15.8888 15.8888 15.9010 15.9010 17.4184 17.4184 17.4355 17.4355 22.3081 22.3081 22.3238 22.3238 22.6391 22.6391 22.6587 22.6587 25.2989 25.2990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.7185-0.0000 ( 1656 PWs) bands (ev): -40.9463 -40.9463 -40.8866 -40.8866 -16.8784 -16.8784 -16.7628 -16.7628 -14.5565 -14.5565 -14.4487 -14.4487 -14.1852 -14.1852 -13.9884 -13.9884 9.4513 9.4513 13.0635 13.0635 14.8098 14.8098 15.2869 15.2869 15.5080 15.5080 17.0258 17.0258 17.7310 17.7310 18.5920 18.5920 19.5753 19.5753 19.8246 19.8246 21.7061 21.7061 22.1854 22.1854 22.4314 22.4314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.7185 0.1833 ( 1657 PWs) bands (ev): -40.9401 -40.9401 -40.8845 -40.8845 -16.8812 -16.8812 -16.7750 -16.7750 -14.5813 -14.5813 -14.4283 -14.4283 -14.2215 -14.2215 -14.0115 -14.0115 9.5519 9.5519 13.2204 13.2204 14.3794 14.3794 15.1502 15.1502 16.0319 16.0319 16.5537 16.5537 17.6067 17.6067 18.0714 18.0714 19.6578 19.6578 20.6312 20.6312 21.7544 21.7544 22.4488 22.4488 22.8147 22.8147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7185 0.3665 ( 1657 PWs) bands (ev): -40.9235 -40.9235 -40.8810 -40.8810 -16.8887 -16.8887 -16.8081 -16.8081 -14.6174 -14.6174 -14.4078 -14.4078 -14.2944 -14.2944 -14.0694 -14.0694 9.8447 9.8447 12.7631 12.7631 14.2148 14.2148 15.5789 15.5789 15.8939 15.8939 16.4220 16.4220 17.0307 17.0307 17.5740 17.5740 20.4457 20.4457 21.6829 21.6829 21.9724 21.9724 22.4488 22.4488 23.9479 23.9479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0525 0.0525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.7185 0.5498 ( 1655 PWs) bands (ev): -40.9036 -40.9036 -40.8807 -40.8807 -16.8941 -16.8941 -16.8500 -16.8500 -14.6284 -14.6284 -14.4589 -14.4589 -14.3009 -14.3009 -14.1363 -14.1363 10.3132 10.3132 11.7850 11.7850 14.4884 14.4884 15.1224 15.1224 15.9086 15.9086 16.1179 16.1179 17.5741 17.5741 17.6715 17.6715 21.4809 21.4809 22.1913 22.1913 22.3533 22.3533 22.5727 22.5727 24.8611 24.8611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.7185-0.7331 ( 1650 PWs) bands (ev): -40.8879 -40.8879 -40.8879 -40.8879 -16.8878 -16.8878 -16.8778 -16.8778 -14.6198 -14.6198 -14.5041 -14.5041 -14.2802 -14.2802 -14.1731 -14.1731 10.9459 10.9459 10.9636 10.9636 14.7010 14.7010 14.7217 14.7217 15.8871 15.8871 15.9105 15.9105 17.9572 17.9572 17.9906 17.9906 22.1903 22.1903 22.2105 22.2105 22.5825 22.5825 22.5839 22.5839 25.3281 25.3296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6203 0.0000 ( 1659 PWs) bands (ev): -40.9524 -40.9524 -40.8872 -40.8872 -16.8724 -16.8724 -16.7398 -16.7398 -14.5483 -14.5483 -14.4148 -14.4148 -14.1771 -14.1771 -14.0037 -14.0037 9.2648 9.2648 13.2173 13.2173 14.5610 14.5610 15.3834 15.3834 15.9693 15.9693 16.6286 16.6286 17.9218 17.9218 18.2337 18.2337 19.7653 19.7653 20.3668 20.3668 21.4859 21.4859 21.7704 21.7704 22.2180 22.2180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9481 0.9481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6203 0.1833 ( 1657 PWs) bands (ev): -40.9458 -40.9458 -40.8854 -40.8854 -16.8758 -16.8758 -16.7537 -16.7537 -14.5722 -14.5722 -14.3989 -14.3989 -14.2147 -14.2147 -14.0195 -14.0195 9.3947 9.3947 13.2879 13.2879 14.6127 14.6127 15.2029 15.2029 16.0301 16.0301 16.3042 16.3042 17.5089 17.5089 18.0838 18.0838 19.8471 19.8471 20.5522 20.5522 21.8388 21.8388 22.2801 22.2801 22.3968 22.3968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6203 0.3665 ( 1657 PWs) bands (ev): -40.9287 -40.9287 -40.8824 -40.8824 -16.8843 -16.8843 -16.7915 -16.7915 -14.6125 -14.6125 -14.3859 -14.3859 -14.2869 -14.2869 -14.0604 -14.0604 9.7646 9.7646 12.8608 12.8608 14.5995 14.5995 15.3247 15.3247 15.8686 15.8686 16.1820 16.1820 17.2129 17.2129 17.4416 17.4416 20.2150 20.2150 21.1682 21.1682 22.1298 22.1298 22.6845 22.6845 23.4364 23.4364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6203 0.5498 ( 1660 PWs) bands (ev): -40.9080 -40.9080 -40.8830 -40.8830 -16.8896 -16.8896 -16.8392 -16.8392 -14.6330 -14.6330 -14.4436 -14.4436 -14.2906 -14.2906 -14.1081 -14.1081 10.3347 10.3347 11.9492 11.9492 14.5903 14.5903 14.8188 14.8188 15.9476 15.9476 16.2780 16.2780 17.3778 17.3778 17.6194 17.6194 20.8282 20.8282 21.9194 21.9194 22.0011 22.0011 23.0140 23.0140 24.3412 24.3412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6203-0.7331 ( 1660 PWs) bands (ev): -40.8913 -40.8913 -40.8913 -40.8913 -16.8808 -16.8808 -16.8719 -16.8719 -14.6330 -14.6330 -14.4847 -14.4847 -14.2756 -14.2756 -14.1325 -14.1325 11.0577 11.0577 11.0866 11.0866 14.5430 14.5430 14.5791 14.5791 16.0055 16.0055 16.0455 16.0455 17.8260 17.8260 17.8450 17.8450 21.5619 21.5619 21.5636 21.5636 22.6387 22.6387 22.6447 22.6447 24.8908 24.8915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4290 0.0000 ( 1658 PWs) bands (ev): -40.9883 -40.9883 -40.8669 -40.8669 -16.8997 -16.8997 -16.6443 -16.6443 -14.5509 -14.5509 -14.3784 -14.3784 -14.1440 -14.1440 -13.9751 -13.9751 8.7706 8.7706 12.7909 12.7909 14.5141 14.5141 15.9290 15.9290 16.0006 16.0006 16.9914 16.9914 18.2642 18.2642 18.4011 18.4011 19.7976 19.7976 19.8945 19.8945 20.7286 20.7286 22.3685 22.3685 22.6626 22.6626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4290 0.1833 ( 1663 PWs) bands (ev): -40.9798 -40.9798 -40.8673 -40.8673 -16.9002 -16.9002 -16.6647 -16.6647 -14.5615 -14.5615 -14.3737 -14.3737 -14.1825 -14.1825 -13.9904 -13.9904 8.9360 8.9360 12.9943 12.9943 14.6231 14.6231 15.4182 15.4182 16.1355 16.1355 16.6570 16.6570 17.6671 17.6671 18.4146 18.4146 19.4926 19.4926 20.2930 20.2930 21.5052 21.5052 22.4871 22.4871 22.6197 22.6197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4290 0.3665 ( 1658 PWs) bands (ev): -40.9567 -40.9567 -40.8701 -40.8701 -16.8993 -16.8993 -16.7199 -16.7199 -14.5859 -14.5859 -14.3608 -14.3608 -14.2672 -14.2672 -14.0301 -14.0301 9.4028 9.4028 13.1009 13.1009 14.2822 14.2822 15.4161 15.4161 16.0035 16.0035 16.4884 16.4884 17.0284 17.0284 17.6951 17.6951 19.9198 19.9198 20.8970 20.8970 22.1038 22.1038 22.3742 22.3742 23.1637 23.1637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4290 0.5498 ( 1645 PWs) bands (ev): -40.9266 -40.9266 -40.8796 -40.8796 -16.8882 -16.8882 -16.7916 -16.7916 -14.5995 -14.5995 -14.4124 -14.4124 -14.2755 -14.2755 -14.0815 -14.0815 10.1164 10.1164 12.1314 12.1314 14.5731 14.5731 15.2069 15.2069 15.9322 15.9322 16.3988 16.3988 17.0912 17.0912 17.3837 17.3837 20.3976 20.3976 21.7089 21.7089 21.8854 21.8854 22.6756 22.6756 23.6397 23.6397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6568 0.6568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4290-0.7331 ( 1642 PWs) bands (ev): -40.8989 -40.8989 -40.8989 -40.8989 -16.8562 -16.8562 -16.8505 -16.8505 -14.5963 -14.5963 -14.4587 -14.4587 -14.2495 -14.2495 -14.1131 -14.1131 11.0239 11.0239 11.0551 11.0551 14.8520 14.8520 14.8940 14.8940 16.0788 16.0788 16.1298 16.1298 17.3502 17.3502 17.3562 17.3562 21.0559 21.0559 21.0745 21.0745 22.6572 22.6572 22.6624 22.6624 24.1156 24.1158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2378 0.0000 ( 1673 PWs) bands (ev): -41.0209 -41.0209 -40.8503 -40.8503 -16.9243 -16.9243 -16.5558 -16.5558 -14.5765 -14.5765 -14.3581 -14.3581 -14.0641 -14.0641 -13.9436 -13.9436 8.1653 8.1653 12.3717 12.3717 14.9785 14.9785 15.8797 15.8797 16.4788 16.4788 17.0723 17.0723 18.1492 18.1492 18.9764 18.9764 19.6293 19.6293 20.0164 20.0164 20.8137 20.8137 22.0602 22.0602 23.4567 23.4567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2378 0.1833 ( 1672 PWs) bands (ev): -41.0103 -41.0103 -40.8526 -40.8526 -16.9214 -16.9214 -16.5818 -16.5818 -14.5722 -14.5722 -14.3637 -14.3637 -14.1034 -14.1034 -13.9626 -13.9626 8.3725 8.3725 12.6131 12.6131 14.8917 14.8917 15.6433 15.6433 16.3213 16.3213 16.9201 16.9201 18.2685 18.2685 18.4558 18.4558 19.0687 19.0687 20.6898 20.6898 21.2108 21.2108 21.9856 21.9856 22.7750 22.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2378 0.3665 ( 1664 PWs) bands (ev): -40.9820 -40.9820 -40.8608 -40.8608 -16.9104 -16.9104 -16.6523 -16.6523 -14.5675 -14.5675 -14.3619 -14.3619 -14.2000 -14.2000 -14.0089 -14.0089 8.9552 8.9552 13.1041 13.1041 13.9617 13.9617 15.6700 15.6700 16.4613 16.4613 16.7899 16.7899 17.2458 17.2458 17.6957 17.6957 19.8024 19.8024 21.2249 21.2249 21.4018 21.4018 22.1771 22.1771 22.5408 22.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2378 0.5498 ( 1652 PWs) bands (ev): -40.9440 -40.9440 -40.8784 -40.8784 -16.8834 -16.8834 -16.7447 -16.7447 -14.5562 -14.5562 -14.3933 -14.3933 -14.2416 -14.2416 -14.0734 -14.0734 9.8320 9.8320 12.2014 12.2014 14.3596 14.3596 15.6027 15.6027 16.3073 16.3073 16.3922 16.3922 16.9147 16.9147 17.2732 17.2732 20.5881 20.5881 21.6931 21.6931 21.9001 21.9001 22.0549 22.0549 22.8635 22.8635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2378-0.7331 ( 1650 PWs) bands (ev): -40.9070 -40.9070 -40.9070 -40.9070 -16.8295 -16.8295 -16.8274 -16.8274 -14.5321 -14.5321 -14.4518 -14.4518 -14.2055 -14.2055 -14.1244 -14.1244 10.9244 10.9244 10.9450 10.9450 15.1946 15.1946 15.2168 15.2168 15.9938 15.9938 16.0175 16.0175 17.1132 17.1132 17.1223 17.1223 21.1986 21.1986 21.2365 21.2365 22.5617 22.5617 22.5652 22.5652 23.2203 23.2211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0465 0.0000 ( 1666 PWs) bands (ev): -41.0369 -41.0369 -40.8403 -40.8403 -16.9434 -16.9434 -16.5111 -16.5111 -14.6092 -14.6092 -14.3455 -14.3455 -14.0205 -14.0205 -13.9165 -13.9165 7.8262 7.8262 12.2085 12.2085 15.4019 15.4019 16.4075 16.4075 16.4667 16.4667 16.6071 16.6071 17.8510 17.8510 19.4586 19.4586 20.0314 20.0314 20.1385 20.1385 21.1786 21.1786 21.4225 21.4225 22.5143 22.5143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0465 0.1833 ( 1668 PWs) bands (ev): -41.0255 -41.0255 -40.8436 -40.8436 -16.9378 -16.9378 -16.5396 -16.5396 -14.5973 -14.5973 -14.3547 -14.3547 -14.0541 -14.0541 -13.9479 -13.9479 8.0569 8.0569 12.4461 12.4461 15.0076 15.0076 16.2348 16.2348 16.4765 16.4765 16.7093 16.7093 17.7540 17.7540 18.7995 18.7995 20.1004 20.1004 20.1813 20.1813 21.2707 21.2707 21.5538 21.5538 22.3199 22.3199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0465 0.3665 ( 1667 PWs) bands (ev): -40.9945 -40.9945 -40.8548 -40.8548 -16.9192 -16.9192 -16.6171 -16.6171 -14.5710 -14.5710 -14.3590 -14.3590 -14.1556 -14.1556 -14.0109 -14.0109 8.7070 8.7070 12.9829 12.9829 13.9501 13.9501 15.8931 15.8931 16.6461 16.6461 16.9250 16.9250 17.4330 17.4330 17.5515 17.5515 20.4171 20.4171 20.4798 20.4798 21.5125 21.5125 22.0018 22.0018 22.3303 22.3303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3127 0.3127 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0465 0.5498 ( 1652 PWs) bands (ev): -40.9523 -40.9523 -40.8766 -40.8766 -16.8812 -16.8812 -16.7191 -16.7191 -14.5345 -14.5345 -14.3735 -14.3735 -14.2321 -14.2321 -14.0883 -14.0883 9.6832 9.6832 12.2306 12.2306 14.1963 14.1963 15.6983 15.6983 16.1112 16.1112 16.4896 16.4896 17.0994 17.0994 17.3327 17.3327 20.9882 20.9882 21.4203 21.4203 22.0363 22.0363 22.1343 22.1343 22.7415 22.7415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0465-0.7331 ( 1662 PWs) bands (ev): -40.9105 -40.9105 -40.9105 -40.9105 -16.8144 -16.8144 -16.8144 -16.8144 -14.4652 -14.4652 -14.4652 -14.4652 -14.1751 -14.1751 -14.1751 -14.1751 10.8917 10.8917 10.8917 10.8917 15.1691 15.1691 15.1691 15.1691 15.8669 15.8669 15.8669 15.8669 17.2228 17.2228 17.2228 17.2228 21.6618 21.6618 21.6618 21.6618 22.4929 22.4929 22.4929 22.4929 23.0769 23.0769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2895-0.0000 ( 1672 PWs) bands (ev): -41.0048 -41.0048 -40.8506 -40.8506 -16.9345 -16.9345 -16.6093 -16.6093 -14.5918 -14.5918 -14.3924 -14.3924 -14.1351 -14.1351 -13.9225 -13.9225 8.6064 8.6064 12.9074 12.9074 13.9458 13.9458 16.0088 16.0088 16.2699 16.2699 17.7750 17.7750 18.1230 18.1230 18.7330 18.7330 19.0704 19.0704 19.7635 19.7635 20.4306 20.4306 22.9178 22.9178 22.9707 22.9707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1441 0.1441 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2895 0.1833 ( 1665 PWs) bands (ev): -40.9948 -40.9948 -40.8521 -40.8521 -16.9309 -16.9309 -16.6310 -16.6310 -14.5878 -14.5878 -14.3941 -14.3941 -14.1692 -14.1692 -13.9545 -13.9545 8.7761 8.7761 13.0750 13.0750 14.1344 14.1344 15.5455 15.5455 16.1458 16.1458 17.3362 17.3362 17.7187 17.7187 18.2912 18.2912 19.3925 19.3925 20.2788 20.2788 21.0887 21.0887 22.8925 22.8925 23.2020 23.2020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2895 0.3665 ( 1656 PWs) bands (ev): -40.9682 -40.9682 -40.8585 -40.8585 -16.9191 -16.9191 -16.6907 -16.6907 -14.5812 -14.5812 -14.3788 -14.3788 -14.2624 -14.2624 -14.0302 -14.0302 9.2509 9.2509 13.0117 13.0117 14.4335 14.4335 15.0407 15.0407 16.3751 16.3751 16.5651 16.5651 17.0678 17.0678 17.4795 17.4795 20.3164 20.3164 21.0581 21.0581 21.8802 21.8802 22.5650 22.5650 23.9008 23.9008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2895 0.5498 ( 1648 PWs) bands (ev): -40.9330 -40.9330 -40.8735 -40.8735 -16.8934 -16.8934 -16.7705 -16.7705 -14.5640 -14.5640 -14.3861 -14.3861 -14.3186 -14.3186 -14.1201 -14.1201 9.9692 9.9692 11.9957 11.9957 14.8901 14.8901 15.4730 15.4730 15.8234 15.8234 16.2189 16.2189 16.9206 16.9206 17.1292 17.1292 21.1988 21.1988 21.9968 21.9968 22.3280 22.3280 22.3848 22.3848 24.3272 24.3272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2895-0.7331 ( 1644 PWs) bands (ev): -40.8990 -40.8990 -40.8990 -40.8990 -16.8446 -16.8446 -16.8434 -16.8434 -14.5335 -14.5335 -14.4577 -14.4577 -14.2658 -14.2658 -14.1852 -14.1852 10.8866 10.8866 10.9039 10.9039 15.3108 15.3108 15.3649 15.3649 15.8287 15.8287 15.8677 15.8677 17.0318 17.0318 17.0426 17.0426 21.8683 21.8683 21.9006 21.9006 22.6733 22.6733 22.6806 22.6806 24.5138 24.5140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4808-0.0000 ( 1653 PWs) bands (ev): -40.9770 -40.9770 -40.8621 -40.8621 -16.9216 -16.9216 -16.6898 -16.6898 -14.5838 -14.5838 -14.4279 -14.4279 -14.1878 -14.1878 -13.9382 -13.9382 9.1987 9.1987 12.9053 12.9053 14.0088 14.0088 15.7209 15.7209 15.8709 15.8709 17.9426 17.9426 18.0485 18.0485 18.7038 18.7038 18.8342 18.8342 19.5616 19.5616 21.0859 21.0859 22.3587 22.3587 22.9962 22.9962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4808 0.1833 ( 1657 PWs) bands (ev): -40.9687 -40.9687 -40.8623 -40.8623 -16.9201 -16.9201 -16.7063 -16.7063 -14.5898 -14.5898 -14.4195 -14.4195 -14.2232 -14.2232 -13.9709 -13.9709 9.3054 9.3054 13.1864 13.1864 13.9329 13.9329 15.1149 15.1149 16.3060 16.3060 17.1657 17.1657 17.6193 17.6193 18.2553 18.2553 19.8434 19.8434 19.9562 19.9562 21.3293 21.3293 22.6368 22.6368 23.4915 23.4915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4808 0.3665 ( 1653 PWs) bands (ev): -40.9462 -40.9462 -40.8646 -40.8646 -16.9150 -16.9150 -16.7519 -16.7519 -14.5994 -14.5994 -14.3919 -14.3919 -14.3115 -14.3115 -14.0511 -14.0511 9.6161 9.6161 12.8989 12.8989 14.0727 14.0727 15.2407 15.2407 16.2826 16.2826 16.5006 16.5006 17.0384 17.0384 17.6424 17.6424 20.7931 20.7931 21.0178 21.0178 21.8183 21.8183 22.7981 22.7981 24.7516 24.7516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4808 0.5498 ( 1654 PWs) bands (ev): -40.9176 -40.9176 -40.8732 -40.8732 -16.9009 -16.9009 -16.8128 -16.8128 -14.5882 -14.5882 -14.4336 -14.4336 -14.3239 -14.3239 -14.1480 -14.1480 10.1227 10.1227 11.7839 11.7839 14.8597 14.8597 15.3203 15.3203 15.8627 15.8627 16.1120 16.1120 17.2630 17.2630 17.3864 17.3864 21.8321 21.8321 21.9086 21.9086 22.3310 22.3310 22.6447 22.6447 25.3952 25.3952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4808-0.7331 ( 1636 PWs) bands (ev): -40.8909 -40.8909 -40.8909 -40.8909 -16.8715 -16.8715 -16.8634 -16.8634 -14.5532 -14.5532 -14.5062 -14.5062 -14.2630 -14.2630 -14.2256 -14.2256 10.8380 10.8380 10.8402 10.8402 15.1661 15.1661 15.1684 15.1684 15.8888 15.8888 15.9010 15.9010 17.4184 17.4184 17.4355 17.4355 22.3081 22.3081 22.3238 22.3238 22.6391 22.6391 22.6587 22.6587 25.2989 25.2991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6720-0.0000 ( 1657 PWs) bands (ev): -40.9465 -40.9465 -40.8864 -40.8864 -16.8790 -16.8790 -16.7622 -16.7622 -14.5491 -14.5491 -14.4578 -14.4578 -14.1850 -14.1850 -13.9869 -13.9869 9.4526 9.4526 13.0827 13.0827 14.7825 14.7825 15.2625 15.2625 15.3524 15.3524 17.3875 17.3875 17.9609 17.9609 18.8122 18.8122 19.0479 19.0479 19.3847 19.3847 21.7008 21.7008 22.4197 22.4197 22.6140 22.6140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6720 0.1833 ( 1654 PWs) bands (ev): -40.9399 -40.9399 -40.8845 -40.8845 -16.8816 -16.8816 -16.7745 -16.7745 -14.5765 -14.5765 -14.4363 -14.4363 -14.2180 -14.2180 -14.0116 -14.0116 9.5524 9.5524 13.3352 13.3352 14.1420 14.1420 15.1016 15.1016 16.0415 16.0415 16.7661 16.7661 17.9516 17.9516 18.0241 18.0241 19.2121 19.2121 20.4717 20.4717 21.7325 21.7325 22.4750 22.4750 23.1935 23.1935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6720 0.3665 ( 1659 PWs) bands (ev): -40.9236 -40.9236 -40.8810 -40.8810 -16.8887 -16.8887 -16.8082 -16.8082 -14.6171 -14.6171 -14.4109 -14.4109 -14.2904 -14.2904 -14.0706 -14.0706 9.8426 9.8426 12.9018 12.9018 13.8879 13.8879 15.5143 15.5143 16.1877 16.1877 16.5422 16.5422 16.9584 16.9584 17.6218 17.6218 20.2318 20.2318 21.6186 21.6186 21.9331 21.9331 22.5005 22.5005 24.2639 24.2639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6720 0.5498 ( 1656 PWs) bands (ev): -40.9036 -40.9036 -40.8807 -40.8807 -16.8942 -16.8942 -16.8499 -16.8499 -14.6366 -14.6366 -14.4324 -14.4324 -14.3248 -14.3248 -14.1307 -14.1307 10.3084 10.3084 11.8149 11.8149 14.3268 14.3268 15.1924 15.1924 15.9355 15.9355 16.1580 16.1580 17.6111 17.6111 17.7193 17.7193 21.3562 21.3562 22.1949 22.1949 22.3852 22.3852 22.4898 22.4898 25.0236 25.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6720-0.7331 ( 1664 PWs) bands (ev): -40.8881 -40.8881 -40.8881 -40.8881 -16.8899 -16.8899 -16.8759 -16.8759 -14.6376 -14.6376 -14.4613 -14.4613 -14.3215 -14.3215 -14.1573 -14.1573 10.9428 10.9428 10.9677 10.9677 14.6919 14.6919 14.7210 14.7210 15.8610 15.8610 15.8943 15.8943 18.0182 18.0182 18.0658 18.0658 22.1458 22.1458 22.1792 22.1792 22.5351 22.5351 22.5439 22.5439 25.3178 25.3194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.8633-0.0000 ( 1648 PWs) bands (ev): -40.9312 -40.9312 -40.9081 -40.9081 -16.8345 -16.8345 -16.7777 -16.7777 -14.5203 -14.5203 -14.4250 -14.4250 -14.1649 -14.1649 -14.0361 -14.0361 9.2900 9.2900 13.6829 13.6829 14.2539 14.2539 15.2390 15.2390 16.1353 16.1353 16.4159 16.4159 18.0027 18.0027 18.2613 18.2613 19.5163 19.5163 20.3165 20.3165 21.6438 21.6438 21.9610 21.9610 22.0924 22.0924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.8633 0.1833 ( 1652 PWs) bands (ev): -40.9262 -40.9262 -40.9049 -40.9049 -16.8402 -16.8402 -16.7905 -16.7905 -14.5565 -14.5565 -14.4071 -14.4071 -14.1951 -14.1951 -14.0472 -14.0472 9.4300 9.4300 13.6800 13.6800 14.2804 14.2804 15.1723 15.1723 16.0711 16.0711 16.2407 16.2407 17.5418 17.5418 18.3401 18.3401 19.1451 19.1451 20.9636 20.9636 21.5831 21.5831 22.1052 22.1052 22.7226 22.7226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8633 0.3665 ( 1659 PWs) bands (ev): -40.9138 -40.9138 -40.8974 -40.8974 -16.8565 -16.8565 -16.8230 -16.8230 -14.6152 -14.6152 -14.3993 -14.3993 -14.2566 -14.2566 -14.0712 -14.0712 9.8269 9.8269 13.0316 13.0316 14.2783 14.2783 15.2469 15.2469 16.1321 16.1321 16.2197 16.2197 17.3475 17.3475 17.4237 17.4237 19.5963 19.5963 21.5592 21.5592 21.9887 21.9887 22.3617 22.3617 23.5735 23.5735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8633 0.5498 ( 1661 PWs) bands (ev): -40.8999 -40.8999 -40.8911 -40.8911 -16.8774 -16.8774 -16.8575 -16.8575 -14.6561 -14.6561 -14.4249 -14.4249 -14.2975 -14.2975 -14.0892 -14.0892 10.4297 10.4297 12.0767 12.0767 14.1791 14.1791 14.6896 14.6896 16.1022 16.1022 16.5010 16.5010 17.4223 17.4223 17.7701 17.7701 20.3531 20.3531 21.7337 21.7337 22.2154 22.2154 22.7038 22.7038 24.2416 24.2416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9805 0.9805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.8633-0.7331 ( 1662 PWs) bands (ev): -40.8913 -40.8913 -40.8913 -40.8913 -16.8878 -16.8878 -16.8720 -16.8720 -14.6691 -14.6691 -14.4436 -14.4436 -14.3091 -14.3091 -14.0947 -14.0947 11.1676 11.1676 11.2129 11.2129 14.2540 14.2540 14.2830 14.2830 16.1252 16.1252 16.1711 16.1711 18.0141 18.0141 18.0465 18.0465 21.2656 21.2656 21.2820 21.2820 22.4831 22.4831 22.4990 22.4990 24.7470 24.7481 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4755 0.0000 ( 1654 PWs) bands (ev): -40.9658 -40.9658 -40.8896 -40.8896 -16.8515 -16.8515 -16.6928 -16.6928 -14.5003 -14.5003 -14.3631 -14.3631 -14.1581 -14.1581 -14.0340 -14.0340 8.9400 8.9400 12.8583 12.8583 14.9117 14.9117 15.6640 15.6640 15.8108 15.8108 16.6931 16.6931 17.5870 17.5870 18.8278 18.8278 20.0924 20.0924 20.4396 20.4396 21.1832 21.1832 21.7941 21.7941 22.0275 22.0275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0801 0.0801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4755 0.1833 ( 1647 PWs) bands (ev): -40.9587 -40.9587 -40.8881 -40.8881 -16.8566 -16.8566 -16.7109 -16.7109 -14.5284 -14.5284 -14.3610 -14.3610 -14.1848 -14.1848 -14.0359 -14.0359 9.1032 9.1032 13.0761 13.0761 14.9495 14.9495 15.2374 15.2374 15.8719 15.8719 16.5330 16.5330 17.3304 17.3304 18.6441 18.6441 19.8081 19.8081 20.2205 20.2205 21.7773 21.7773 21.8637 21.8637 22.4663 22.4663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4755 0.3665 ( 1663 PWs) bands (ev): -40.9407 -40.9407 -40.8864 -40.8864 -16.8693 -16.8693 -16.7593 -16.7593 -14.5852 -14.5852 -14.3806 -14.3806 -14.2267 -14.2267 -14.0429 -14.0429 9.5676 9.5676 13.2703 13.2703 14.1613 14.1613 15.1380 15.1380 16.1046 16.1046 16.5710 16.5710 17.0315 17.0315 17.9683 17.9683 19.3879 19.3879 20.8213 20.8213 21.7423 21.7423 22.3372 22.3372 23.0662 23.0662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4755 0.5498 ( 1651 PWs) bands (ev): -40.9179 -40.9179 -40.8885 -40.8885 -16.8776 -16.8776 -16.8180 -16.8180 -14.6294 -14.6294 -14.4324 -14.4324 -14.2356 -14.2356 -14.0518 -14.0518 10.2841 10.2841 12.3083 12.3083 14.2469 14.2469 14.6807 14.6807 16.3958 16.3958 16.6953 16.6953 17.2922 17.2922 17.6082 17.6082 19.5356 19.5356 21.0721 21.0721 21.8471 21.8471 22.6348 22.6348 23.3358 23.3358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4755-0.7331 ( 1652 PWs) bands (ev): -40.8990 -40.8990 -40.8990 -40.8990 -16.8690 -16.8690 -16.8565 -16.8565 -14.6440 -14.6440 -14.4598 -14.4598 -14.2333 -14.2333 -14.0563 -14.0563 11.1886 11.1886 11.2373 11.2373 14.3795 14.3795 14.4024 14.4024 16.5200 16.5200 16.5825 16.5825 17.5948 17.5948 17.5969 17.5969 20.2635 20.2635 20.2700 20.2700 22.4925 22.4925 22.5009 22.5009 23.8100 23.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2843 0.0000 ( 1664 PWs) bands (ev): -40.9997 -40.9997 -40.8716 -40.8716 -16.8746 -16.8746 -16.6055 -16.6055 -14.5014 -14.5014 -14.3451 -14.3451 -14.1006 -14.1006 -14.0064 -14.0064 8.4751 8.4751 12.2553 12.2553 15.2081 15.2081 15.9036 15.9036 16.2788 16.2788 16.4429 16.4429 17.7845 17.7845 19.2923 19.2923 20.2234 20.2234 20.3599 20.3599 20.8714 20.8714 21.7227 21.7227 22.9897 22.9897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9682 0.9682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2843 0.1833 ( 1661 PWs) bands (ev): -40.9905 -40.9905 -40.8724 -40.8724 -16.8775 -16.8775 -16.6295 -16.6295 -14.5165 -14.5165 -14.3488 -14.3488 -14.1394 -14.1394 -14.0012 -14.0012 8.6606 8.6606 12.5330 12.5330 14.9481 14.9481 15.8228 15.8228 16.0791 16.0791 16.3704 16.3704 18.2188 18.2188 18.7636 18.7636 19.2542 19.2542 20.7359 20.7359 21.0659 21.0659 21.9370 21.9370 22.7067 22.7067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2843 0.3665 ( 1654 PWs) bands (ev): -40.9667 -40.9667 -40.8757 -40.8757 -16.8824 -16.8824 -16.6941 -16.6941 -14.5532 -14.5532 -14.3730 -14.3730 -14.1909 -14.1909 -14.0083 -14.0083 9.1843 9.1843 13.2645 13.2645 13.6555 13.6555 15.9091 15.9091 16.2811 16.2811 16.5501 16.5501 17.3900 17.3900 18.2379 18.2379 19.3183 19.3183 20.7307 20.7307 21.3807 21.3807 21.8374 21.8374 22.4436 22.4436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2843 0.5498 ( 1654 PWs) bands (ev): -40.9359 -40.9359 -40.8864 -40.8864 -16.8767 -16.8767 -16.7754 -16.7754 -14.5794 -14.5794 -14.4412 -14.4412 -14.1786 -14.1786 -14.0353 -14.0353 9.9828 9.9828 12.2454 12.2454 14.2412 14.2412 15.5117 15.5117 16.5854 16.5854 16.6563 16.6563 16.9694 16.9694 17.6550 17.6550 19.5887 19.5887 20.9469 20.9469 21.4154 21.4154 22.0470 22.0470 22.4251 22.4251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2843-0.7331 ( 1644 PWs) bands (ev): -40.9068 -40.9068 -40.9068 -40.9068 -16.8455 -16.8455 -16.8395 -16.8395 -14.5818 -14.5818 -14.4830 -14.4830 -14.1540 -14.1540 -14.0578 -14.0578 10.9970 10.9970 11.0256 11.0256 15.0382 15.0382 15.0589 15.0589 16.4017 16.4017 16.4367 16.4367 17.3564 17.3564 17.3687 17.3687 20.0612 20.0612 20.0950 20.0950 22.2928 22.2928 22.3137 22.3137 22.7892 22.7892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0930 0.0000 ( 1664 PWs) bands (ev): -41.0195 -41.0195 -40.8581 -40.8581 -16.9009 -16.9009 -16.5537 -16.5537 -14.5408 -14.5408 -14.3380 -14.3380 -14.0445 -14.0445 -13.9804 -13.9804 8.1311 8.1311 12.1080 12.1080 15.3322 15.3322 16.2036 16.2036 16.3792 16.3792 16.5482 16.5482 17.6875 17.6875 19.9062 19.9062 19.9690 19.9690 20.0967 20.0967 20.9120 20.9120 21.6908 21.6908 23.0438 23.0438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0930 0.1833 ( 1664 PWs) bands (ev): -41.0092 -41.0092 -40.8602 -40.8602 -16.9007 -16.9007 -16.5807 -16.5807 -14.5429 -14.5429 -14.3440 -14.3440 -14.0956 -14.0956 -13.9760 -13.9760 8.3383 8.3383 12.3823 12.3823 14.9162 14.9162 16.2544 16.2544 16.3236 16.3236 16.3439 16.3439 18.0808 18.0808 19.2111 19.2111 19.6180 19.6180 19.9795 19.9795 21.1016 21.1016 21.9781 21.9781 22.5356 22.5356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0930 0.3665 ( 1654 PWs) bands (ev): -40.9816 -40.9816 -40.8673 -40.8673 -16.8967 -16.8967 -16.6536 -16.6536 -14.5530 -14.5530 -14.3589 -14.3589 -14.1768 -14.1768 -13.9944 -13.9944 8.9215 8.9215 13.1272 13.1272 13.6361 13.6361 16.1534 16.1534 16.4384 16.4384 16.6127 16.6127 17.8582 17.8582 18.0059 18.0059 19.5132 19.5132 20.4758 20.4758 21.3104 21.3104 21.8879 21.8879 22.1747 22.1747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0930 0.5498 ( 1658 PWs) bands (ev): -40.9457 -40.9457 -40.8833 -40.8833 -16.8777 -16.8777 -16.7473 -16.7473 -14.5523 -14.5523 -14.4276 -14.4276 -14.1753 -14.1753 -14.0427 -14.0427 9.8005 9.8005 12.2036 12.2036 14.2044 14.2044 16.0233 16.0233 16.2488 16.2488 16.7912 16.7912 16.8720 16.8720 17.5494 17.5494 19.9529 19.9529 21.2930 21.2930 21.6295 21.6295 21.7555 21.7555 22.0299 22.0299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0930-0.7331 ( 1650 PWs) bands (ev): -40.9102 -40.9102 -40.9102 -40.9102 -16.8288 -16.8288 -16.8288 -16.8288 -14.5102 -14.5102 -14.5102 -14.5102 -14.1109 -14.1109 -14.1109 -14.1109 10.9090 10.9090 10.9090 10.9090 15.3540 15.3540 15.3540 15.3540 16.1886 16.1886 16.1886 16.1886 17.1456 17.1456 17.1456 17.1456 20.7538 20.7538 20.7538 20.7538 22.0372 22.0372 22.0372 22.0372 22.5930 22.5930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0982-0.0000 ( 1673 PWs) bands (ev): -41.0209 -41.0209 -40.8503 -40.8503 -16.9243 -16.9243 -16.5558 -16.5558 -14.5765 -14.5765 -14.3581 -14.3581 -14.0641 -14.0641 -13.9436 -13.9436 8.1653 8.1653 12.3717 12.3717 14.9785 14.9785 15.8797 15.8797 16.4788 16.4788 17.0723 17.0723 18.1492 18.1492 18.9764 18.9764 19.6293 19.6293 20.0164 20.0164 20.8137 20.8137 22.0602 22.0602 23.4567 23.4567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0982 0.1833 ( 1672 PWs) bands (ev): -41.0103 -41.0103 -40.8526 -40.8526 -16.9214 -16.9214 -16.5818 -16.5818 -14.5722 -14.5722 -14.3637 -14.3637 -14.1034 -14.1034 -13.9626 -13.9626 8.3725 8.3725 12.6131 12.6131 14.8917 14.8917 15.6433 15.6433 16.3213 16.3213 16.9201 16.9201 18.2685 18.2685 18.4558 18.4558 19.0687 19.0687 20.6898 20.6898 21.2108 21.2108 21.9856 21.9856 22.7750 22.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0982 0.3665 ( 1664 PWs) bands (ev): -40.9820 -40.9820 -40.8608 -40.8608 -16.9104 -16.9104 -16.6523 -16.6523 -14.5675 -14.5675 -14.3619 -14.3619 -14.2000 -14.2000 -14.0089 -14.0089 8.9552 8.9552 13.1041 13.1041 13.9617 13.9617 15.6700 15.6700 16.4613 16.4613 16.7899 16.7899 17.2458 17.2458 17.6957 17.6957 19.8024 19.8024 21.2249 21.2249 21.4018 21.4018 22.1771 22.1771 22.5408 22.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0982 0.5498 ( 1652 PWs) bands (ev): -40.9440 -40.9440 -40.8784 -40.8784 -16.8834 -16.8834 -16.7447 -16.7447 -14.5562 -14.5562 -14.3933 -14.3933 -14.2416 -14.2416 -14.0734 -14.0734 9.8320 9.8320 12.2014 12.2014 14.3596 14.3596 15.6027 15.6027 16.3073 16.3073 16.3922 16.3922 16.9147 16.9147 17.2732 17.2732 20.5881 20.5881 21.6931 21.6931 21.9001 21.9001 22.0549 22.0549 22.8635 22.8635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0982-0.7331 ( 1650 PWs) bands (ev): -40.9070 -40.9070 -40.9070 -40.9070 -16.8295 -16.8295 -16.8274 -16.8274 -14.5321 -14.5321 -14.4518 -14.4518 -14.2055 -14.2055 -14.1244 -14.1244 10.9244 10.9244 10.9450 10.9450 15.1946 15.1946 15.2168 15.2168 15.9938 15.9938 16.0175 16.0175 17.1132 17.1132 17.1223 17.1223 21.1986 21.1986 21.2365 21.2365 22.5617 22.5617 22.5652 22.5652 23.2201 23.2201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4343-0.0000 ( 1655 PWs) bands (ev): -40.9683 -40.9683 -40.8709 -40.8709 -16.9040 -16.9040 -16.7077 -16.7077 -14.5726 -14.5726 -14.4181 -14.4181 -14.1855 -14.1855 -13.9640 -13.9640 9.2271 9.2271 12.9645 12.9645 14.3392 14.3392 15.5894 15.5894 15.8579 15.8579 17.3187 17.3187 17.7404 17.7404 18.5851 18.5851 19.5880 19.5880 19.7942 19.7942 21.2122 21.2122 22.3965 22.3965 22.4451 22.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4343 0.1833 ( 1661 PWs) bands (ev): -40.9608 -40.9608 -40.8704 -40.8704 -16.9044 -16.9044 -16.7233 -16.7233 -14.5854 -14.5854 -14.4050 -14.4050 -14.2246 -14.2246 -13.9892 -13.9892 9.3430 9.3430 13.1329 13.1329 14.3437 14.3437 15.1704 15.1704 16.1568 16.1568 16.7741 16.7741 17.4554 17.4554 18.1827 18.1827 20.0653 20.0653 20.1659 20.1659 21.5144 21.5144 22.5042 22.5042 22.9453 22.9453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4343 0.3665 ( 1656 PWs) bands (ev): -40.9401 -40.9401 -40.8708 -40.8708 -16.9045 -16.9045 -16.7661 -16.7661 -14.6062 -14.6062 -14.3781 -14.3781 -14.3135 -14.3135 -14.0527 -14.0527 9.6770 9.6770 12.8204 12.8204 14.3978 14.3978 15.4811 15.4811 15.8375 15.8375 16.3345 16.3345 17.0949 17.0949 17.5484 17.5484 20.7321 20.7321 20.9644 20.9644 22.1581 22.1581 22.5270 22.5270 24.0937 24.0937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4343 0.5498 ( 1649 PWs) bands (ev): -40.9141 -40.9141 -40.8765 -40.8765 -16.8973 -16.8973 -16.8226 -16.8226 -14.6026 -14.6026 -14.4525 -14.4525 -14.2975 -14.2975 -14.1333 -14.1333 10.2075 10.2075 11.8366 11.8366 14.8284 14.8284 15.2088 15.2088 15.7458 15.7458 16.1307 16.1307 17.3110 17.3110 17.4650 17.4650 21.4001 21.4001 21.8916 21.8916 22.2909 22.2909 22.7996 22.7996 25.0336 25.0336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4343-0.7331 ( 1656 PWs) bands (ev): -40.8913 -40.8913 -40.8913 -40.8913 -16.8717 -16.8717 -16.8707 -16.8707 -14.5698 -14.5698 -14.5277 -14.5277 -14.2436 -14.2436 -14.1979 -14.1979 10.9238 10.9238 10.9334 10.9334 14.9333 14.9333 14.9631 14.9631 15.8894 15.8894 15.9100 15.9100 17.5931 17.5931 17.5938 17.5938 21.9518 21.9518 21.9648 21.9648 22.7375 22.7375 22.7440 22.7440 25.1432 25.1436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.6255-0.0000 ( 1656 PWs) bands (ev): -40.9463 -40.9463 -40.8866 -40.8866 -16.8784 -16.8784 -16.7628 -16.7628 -14.5565 -14.5565 -14.4487 -14.4487 -14.1852 -14.1852 -13.9884 -13.9884 9.4513 9.4513 13.0635 13.0635 14.8098 14.8098 15.2869 15.2869 15.5080 15.5080 17.0258 17.0258 17.7310 17.7310 18.5920 18.5920 19.5753 19.5753 19.8246 19.8246 21.7061 21.7061 22.1854 22.1854 22.4314 22.4314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.6255 0.1833 ( 1657 PWs) bands (ev): -40.9401 -40.9401 -40.8845 -40.8845 -16.8812 -16.8812 -16.7750 -16.7750 -14.5813 -14.5813 -14.4283 -14.4283 -14.2215 -14.2215 -14.0115 -14.0115 9.5519 9.5519 13.2204 13.2204 14.3794 14.3794 15.1502 15.1502 16.0319 16.0319 16.5537 16.5537 17.6067 17.6067 18.0714 18.0714 19.6578 19.6578 20.6312 20.6312 21.7544 21.7544 22.4488 22.4488 22.8147 22.8147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6255 0.3665 ( 1657 PWs) bands (ev): -40.9235 -40.9235 -40.8810 -40.8810 -16.8887 -16.8887 -16.8081 -16.8081 -14.6174 -14.6174 -14.4078 -14.4078 -14.2944 -14.2944 -14.0694 -14.0694 9.8447 9.8447 12.7631 12.7631 14.2148 14.2148 15.5789 15.5789 15.8939 15.8939 16.4220 16.4220 17.0307 17.0307 17.5740 17.5740 20.4457 20.4457 21.6829 21.6829 21.9724 21.9724 22.4488 22.4488 23.9479 23.9479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0525 0.0525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.6255 0.5498 ( 1655 PWs) bands (ev): -40.9036 -40.9036 -40.8807 -40.8807 -16.8941 -16.8941 -16.8500 -16.8500 -14.6284 -14.6284 -14.4589 -14.4589 -14.3009 -14.3009 -14.1363 -14.1363 10.3132 10.3132 11.7850 11.7850 14.4884 14.4884 15.1224 15.1224 15.9086 15.9086 16.1179 16.1179 17.5741 17.5741 17.6715 17.6715 21.4809 21.4809 22.1913 22.1913 22.3533 22.3533 22.5727 22.5727 24.8611 24.8611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.6255-0.7331 ( 1650 PWs) bands (ev): -40.8879 -40.8879 -40.8879 -40.8879 -16.8878 -16.8878 -16.8778 -16.8778 -14.6198 -14.6198 -14.5041 -14.5041 -14.2802 -14.2802 -14.1731 -14.1731 10.9459 10.9459 10.9636 10.9636 14.7010 14.7010 14.7217 14.7217 15.8871 15.8871 15.9105 15.9105 17.9572 17.9572 17.9906 17.9906 22.1903 22.1903 22.2105 22.2105 22.5825 22.5825 22.5839 22.5839 25.3283 25.3373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.8168-0.0000 ( 1648 PWs) bands (ev): -40.9312 -40.9312 -40.9081 -40.9081 -16.8345 -16.8345 -16.7777 -16.7777 -14.5203 -14.5203 -14.4250 -14.4250 -14.1649 -14.1649 -14.0361 -14.0361 9.2900 9.2900 13.6829 13.6829 14.2539 14.2539 15.2390 15.2390 16.1353 16.1353 16.4159 16.4159 18.0027 18.0027 18.2613 18.2613 19.5163 19.5163 20.3165 20.3165 21.6438 21.6438 21.9610 21.9610 22.0924 22.0924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.8168 0.1833 ( 1652 PWs) bands (ev): -40.9262 -40.9262 -40.9049 -40.9049 -16.8402 -16.8402 -16.7905 -16.7905 -14.5565 -14.5565 -14.4071 -14.4071 -14.1951 -14.1951 -14.0472 -14.0472 9.4300 9.4300 13.6800 13.6800 14.2804 14.2804 15.1723 15.1723 16.0711 16.0711 16.2407 16.2407 17.5418 17.5418 18.3401 18.3401 19.1451 19.1451 20.9636 20.9636 21.5831 21.5831 22.1052 22.1052 22.7226 22.7226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8168 0.3665 ( 1659 PWs) bands (ev): -40.9138 -40.9138 -40.8974 -40.8974 -16.8565 -16.8565 -16.8230 -16.8230 -14.6152 -14.6152 -14.3993 -14.3993 -14.2566 -14.2566 -14.0712 -14.0712 9.8269 9.8269 13.0316 13.0316 14.2783 14.2783 15.2469 15.2469 16.1321 16.1321 16.2197 16.2197 17.3475 17.3475 17.4237 17.4237 19.5963 19.5963 21.5592 21.5592 21.9887 21.9887 22.3617 22.3617 23.5735 23.5735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8168 0.5498 ( 1661 PWs) bands (ev): -40.8999 -40.8999 -40.8911 -40.8911 -16.8774 -16.8774 -16.8575 -16.8575 -14.6561 -14.6561 -14.4249 -14.4249 -14.2975 -14.2975 -14.0892 -14.0892 10.4297 10.4297 12.0767 12.0767 14.1791 14.1791 14.6896 14.6896 16.1022 16.1022 16.5010 16.5010 17.4223 17.4223 17.7701 17.7701 20.3531 20.3531 21.7337 21.7337 22.2154 22.2154 22.7038 22.7038 24.2416 24.2416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9805 0.9805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.8168-0.7331 ( 1662 PWs) bands (ev): -40.8913 -40.8913 -40.8913 -40.8913 -16.8878 -16.8878 -16.8720 -16.8720 -14.6691 -14.6691 -14.4436 -14.4436 -14.3091 -14.3091 -14.0947 -14.0947 11.1676 11.1676 11.2129 11.2129 14.2540 14.2540 14.2830 14.2830 16.1252 16.1252 16.1711 16.1711 18.0141 18.0141 18.0465 18.0465 21.2656 21.2656 21.2820 21.2820 22.4831 22.4831 22.4990 22.4990 24.7473 24.7488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.0080-0.0000 ( 1654 PWs) bands (ev): -40.9507 -40.9507 -40.9048 -40.9048 -16.8190 -16.8190 -16.7254 -16.7254 -14.4748 -14.4748 -14.3553 -14.3553 -14.1686 -14.1686 -14.0598 -14.0598 9.0115 9.0115 12.9480 12.9480 14.8936 14.8936 15.5696 15.5696 15.7678 15.7678 16.9082 16.9082 17.1007 17.1007 19.0945 19.0945 20.1879 20.1879 20.5701 20.5701 21.4995 21.4995 21.6006 21.6006 21.6823 21.6823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0080 0.1833 ( 1648 PWs) bands (ev): -40.9447 -40.9447 -40.9022 -40.9022 -16.8266 -16.8266 -16.7421 -16.7421 -14.5115 -14.5115 -14.3610 -14.3610 -14.1775 -14.1775 -14.0612 -14.0612 9.1745 9.1745 13.1726 13.1726 14.9922 14.9922 15.0240 15.0240 15.8605 15.8605 16.8081 16.8081 16.9207 16.9207 19.0879 19.0879 19.3311 19.3311 20.8799 20.8799 21.0044 21.0044 21.9021 21.9021 22.7756 22.7756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0080 0.3665 ( 1652 PWs) bands (ev): -40.9296 -40.9296 -40.8971 -40.8971 -16.8469 -16.8469 -16.7854 -16.7854 -14.5834 -14.5834 -14.3934 -14.3934 -14.2004 -14.2004 -14.0543 -14.0543 9.6402 9.6402 13.3916 13.3916 14.1154 14.1154 14.8335 14.8335 16.2994 16.2994 16.6537 16.6537 16.9921 16.9921 18.3131 18.3131 18.8361 18.8361 21.1578 21.1578 21.3625 21.3625 22.0093 22.0093 23.5403 23.5403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0080 0.5498 ( 1651 PWs) bands (ev): -40.9119 -40.9119 -40.8944 -40.8944 -16.8680 -16.8680 -16.8342 -16.8342 -14.6407 -14.6407 -14.4393 -14.4393 -14.2197 -14.2197 -14.0413 -14.0413 10.3614 10.3614 12.4016 12.4016 14.1259 14.1259 14.4266 14.4266 16.6470 16.6470 16.8448 16.8448 17.4606 17.4606 17.6743 17.6743 19.0753 19.0753 20.7960 20.7960 22.0783 22.0783 22.1563 22.1563 23.5424 23.5424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0080-0.7331 ( 1652 PWs) bands (ev): -40.8990 -40.8990 -40.8990 -40.8990 -16.8742 -16.8742 -16.8589 -16.8589 -14.6611 -14.6611 -14.4603 -14.4603 -14.2266 -14.2266 -14.0353 -14.0353 11.2684 11.2684 11.3263 11.3263 14.1826 14.1826 14.1965 14.1965 16.7716 16.7716 16.8473 16.8473 17.6623 17.6623 17.6760 17.6760 19.9101 19.9101 19.9112 19.9112 22.3804 22.3804 22.3906 22.3906 23.7217 23.7217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3308 0.0000 ( 1656 PWs) bands (ev): -40.9784 -40.9784 -40.8930 -40.8930 -16.8237 -16.8237 -16.6561 -16.6561 -14.4306 -14.4306 -14.3168 -14.3168 -14.1808 -14.1808 -14.0331 -14.0331 8.7248 8.7248 12.1693 12.1693 15.4194 15.4194 15.5348 15.5348 16.1547 16.1547 16.4837 16.4837 17.3403 17.3403 19.7312 19.7312 20.2084 20.2084 20.8487 20.8487 21.3269 21.3269 21.6769 21.6769 22.0875 22.0875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3308 0.1833 ( 1658 PWs) bands (ev): -40.9712 -40.9712 -40.8919 -40.8919 -16.8318 -16.8318 -16.6781 -16.6781 -14.4646 -14.4646 -14.3425 -14.3425 -14.1702 -14.1702 -14.0318 -14.0318 8.8921 8.8921 12.4579 12.4579 15.0999 15.0999 15.5808 15.5808 15.8010 15.8010 16.4839 16.4839 17.7665 17.7665 19.3478 19.3478 19.7201 19.7201 20.4409 20.4409 20.7250 20.7250 21.9309 21.9309 23.0630 23.0630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0733 0.0733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3308 0.3665 ( 1653 PWs) bands (ev): -40.9516 -40.9516 -40.8909 -40.8909 -16.8511 -16.8511 -16.7352 -16.7352 -14.5354 -14.5354 -14.4042 -14.4042 -14.1519 -14.1519 -14.0248 -14.0248 9.3686 9.3686 13.1616 13.1616 13.7326 13.7326 15.5779 15.5779 16.4250 16.4250 16.6733 16.6733 17.3948 17.3948 18.6077 18.6077 19.2331 19.2331 20.3952 20.3952 20.8316 20.8316 21.3910 21.3910 23.2008 23.2008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6948 0.6948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3308 0.5498 ( 1652 PWs) bands (ev): -40.9276 -40.9276 -40.8945 -40.8945 -16.8655 -16.8655 -16.8034 -16.8034 -14.5914 -14.5914 -14.4707 -14.4707 -14.1324 -14.1324 -14.0190 -14.0190 10.1059 10.1059 12.2513 12.2513 14.1966 14.1966 15.2914 15.2914 16.8454 16.8454 16.8995 16.8995 17.3679 17.3679 18.0652 18.0652 18.6845 18.6845 20.1777 20.1777 21.0594 21.0594 21.7011 21.7011 22.7794 22.7794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3308-0.7331 ( 1644 PWs) bands (ev): -40.9067 -40.9067 -40.9067 -40.9067 -16.8567 -16.8567 -16.8480 -16.8480 -14.6101 -14.6101 -14.4999 -14.4999 -14.1230 -14.1230 -14.0176 -14.0176 11.0554 11.0554 11.0901 11.0901 14.8720 14.8720 14.8876 14.8876 16.8110 16.8110 16.8480 16.8480 17.8440 17.8440 17.8898 17.8898 18.9609 18.9609 19.0234 19.0234 21.8082 21.8082 21.8386 21.8386 22.7772 22.7773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1395-0.0000 ( 1670 PWs) bands (ev): -40.9969 -40.9969 -40.8813 -40.8813 -16.8444 -16.8444 -16.6102 -16.6102 -14.4460 -14.4460 -14.3226 -14.3226 -14.1351 -14.1351 -14.0122 -14.0122 8.4892 8.4892 11.9519 11.9519 15.4051 15.4051 15.7089 15.7089 16.3614 16.3614 16.4897 16.4897 17.4885 17.4885 19.7630 19.7630 20.1088 20.1088 20.8244 20.8244 21.0910 21.0910 21.9138 21.9138 22.9460 22.9460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1395 0.1833 ( 1664 PWs) bands (ev): -40.9881 -40.9881 -40.8816 -40.8816 -16.8506 -16.8506 -16.6349 -16.6349 -14.4707 -14.4707 -14.3378 -14.3378 -14.1492 -14.1492 -14.0055 -14.0055 8.6670 8.6670 12.2447 12.2447 15.0128 15.0128 15.7816 15.7816 16.0355 16.0355 16.4383 16.4383 18.4425 18.4425 19.1663 19.1663 19.7501 19.7501 19.8716 19.8716 20.9230 20.9230 22.1785 22.1785 23.1143 23.1143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1395 0.3665 ( 1651 PWs) bands (ev): -40.9653 -40.9653 -40.8837 -40.8837 -16.8640 -16.8640 -16.7004 -16.7004 -14.5232 -14.5232 -14.3964 -14.3964 -14.1478 -14.1478 -14.0025 -14.0025 9.1696 9.1696 12.9599 12.9599 13.7126 13.7126 16.0332 16.0332 16.4372 16.4372 16.5480 16.5480 18.0878 18.0878 18.7074 18.7074 18.9059 18.9059 20.2050 20.2050 20.6437 20.6437 21.8456 21.8456 22.3063 22.3063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1395 0.5498 ( 1652 PWs) bands (ev): -40.9365 -40.9365 -40.8922 -40.8922 -16.8685 -16.8685 -16.7809 -16.7809 -14.5572 -14.5572 -14.4812 -14.4812 -14.1087 -14.1087 -14.0199 -14.0199 9.9378 9.9378 12.1252 12.1252 14.2955 14.2955 16.1448 16.1448 16.5200 16.5200 16.7885 16.7885 17.1335 17.1335 17.9994 17.9994 19.0439 19.0439 20.5452 20.5452 20.9062 20.9062 21.4901 21.4901 21.8725 21.8725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1395-0.7331 ( 1644 PWs) bands (ev): -40.9100 -40.9100 -40.9100 -40.9100 -16.8431 -16.8431 -16.8431 -16.8431 -14.5433 -14.5433 -14.5433 -14.5433 -14.0588 -14.0588 -14.0588 -14.0588 10.9315 10.9315 10.9315 10.9315 15.4468 15.4468 15.4468 15.4468 16.6208 16.6208 16.6208 16.6208 17.2849 17.2849 17.2849 17.2849 19.8538 19.8538 19.8538 19.8538 21.0690 21.0690 21.0690 21.0690 22.6267 22.6267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0517-0.0000 ( 1664 PWs) bands (ev): -40.9997 -40.9997 -40.8716 -40.8716 -16.8746 -16.8746 -16.6055 -16.6055 -14.5014 -14.5014 -14.3451 -14.3451 -14.1006 -14.1006 -14.0064 -14.0064 8.4751 8.4751 12.2553 12.2553 15.2081 15.2081 15.9036 15.9036 16.2788 16.2788 16.4429 16.4429 17.7845 17.7845 19.2923 19.2923 20.2234 20.2234 20.3599 20.3599 20.8714 20.8714 21.7227 21.7227 22.9897 22.9897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9682 0.9682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0517 0.1833 ( 1661 PWs) bands (ev): -40.9905 -40.9905 -40.8724 -40.8724 -16.8775 -16.8775 -16.6295 -16.6295 -14.5165 -14.5165 -14.3488 -14.3488 -14.1394 -14.1394 -14.0012 -14.0012 8.6606 8.6606 12.5330 12.5330 14.9481 14.9481 15.8228 15.8228 16.0791 16.0791 16.3704 16.3704 18.2188 18.2188 18.7636 18.7636 19.2542 19.2542 20.7359 20.7359 21.0659 21.0659 21.9370 21.9370 22.7067 22.7067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0517 0.3665 ( 1654 PWs) bands (ev): -40.9667 -40.9667 -40.8757 -40.8757 -16.8824 -16.8824 -16.6941 -16.6941 -14.5532 -14.5532 -14.3730 -14.3730 -14.1909 -14.1909 -14.0083 -14.0083 9.1843 9.1843 13.2645 13.2645 13.6555 13.6555 15.9091 15.9091 16.2811 16.2811 16.5501 16.5501 17.3900 17.3900 18.2379 18.2379 19.3183 19.3183 20.7307 20.7307 21.3807 21.3807 21.8374 21.8374 22.4436 22.4436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0517 0.5498 ( 1654 PWs) bands (ev): -40.9359 -40.9359 -40.8864 -40.8864 -16.8767 -16.8767 -16.7754 -16.7754 -14.5794 -14.5794 -14.4412 -14.4412 -14.1786 -14.1786 -14.0353 -14.0353 9.9828 9.9828 12.2454 12.2454 14.2412 14.2412 15.5117 15.5117 16.5854 16.5854 16.6563 16.6563 16.9694 16.9694 17.6550 17.6550 19.5887 19.5887 20.9469 20.9469 21.4154 21.4154 22.0470 22.0470 22.4251 22.4251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0517-0.7331 ( 1644 PWs) bands (ev): -40.9068 -40.9068 -40.9068 -40.9068 -16.8455 -16.8455 -16.8395 -16.8395 -14.5818 -14.5818 -14.4830 -14.4830 -14.1540 -14.1540 -14.0578 -14.0578 10.9970 10.9970 11.0256 11.0256 15.0382 15.0382 15.0589 15.0589 16.4017 16.4017 16.4367 16.4367 17.3564 17.3564 17.3687 17.3687 20.0612 20.0612 20.0950 20.0950 22.2928 22.2928 22.3137 22.3137 22.7892 22.7892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2430-0.0000 ( 1658 PWs) bands (ev): -40.9883 -40.9883 -40.8669 -40.8669 -16.8997 -16.8997 -16.6443 -16.6443 -14.5509 -14.5509 -14.3784 -14.3784 -14.1440 -14.1440 -13.9751 -13.9751 8.7706 8.7706 12.7909 12.7909 14.5141 14.5141 15.9290 15.9290 16.0006 16.0006 16.9914 16.9914 18.2642 18.2642 18.4011 18.4011 19.7976 19.7976 19.8945 19.8945 20.7286 20.7286 22.3685 22.3685 22.6626 22.6626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2430 0.1833 ( 1663 PWs) bands (ev): -40.9798 -40.9798 -40.8673 -40.8673 -16.9002 -16.9002 -16.6647 -16.6647 -14.5615 -14.5615 -14.3737 -14.3737 -14.1825 -14.1825 -13.9904 -13.9904 8.9360 8.9360 12.9943 12.9943 14.6231 14.6231 15.4182 15.4182 16.1355 16.1355 16.6570 16.6570 17.6671 17.6671 18.4146 18.4146 19.4926 19.4926 20.2930 20.2930 21.5052 21.5052 22.4871 22.4871 22.6197 22.6197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2430 0.3665 ( 1658 PWs) bands (ev): -40.9567 -40.9567 -40.8701 -40.8701 -16.8993 -16.8993 -16.7199 -16.7199 -14.5859 -14.5859 -14.3608 -14.3608 -14.2672 -14.2672 -14.0301 -14.0301 9.4028 9.4028 13.1009 13.1009 14.2822 14.2822 15.4161 15.4161 16.0035 16.0035 16.4884 16.4884 17.0284 17.0284 17.6951 17.6951 19.9198 19.9198 20.8970 20.8970 22.1038 22.1038 22.3742 22.3742 23.1637 23.1637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2430 0.5498 ( 1645 PWs) bands (ev): -40.9266 -40.9266 -40.8796 -40.8796 -16.8882 -16.8882 -16.7916 -16.7916 -14.5995 -14.5995 -14.4124 -14.4124 -14.2755 -14.2755 -14.0815 -14.0815 10.1164 10.1164 12.1314 12.1314 14.5731 14.5731 15.2069 15.2069 15.9322 15.9322 16.3988 16.3988 17.0912 17.0912 17.3837 17.3837 20.3976 20.3976 21.7089 21.7089 21.8854 21.8854 22.6756 22.6756 23.6397 23.6397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6568 0.6568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2430-0.7331 ( 1642 PWs) bands (ev): -40.8989 -40.8989 -40.8989 -40.8989 -16.8562 -16.8562 -16.8505 -16.8505 -14.5963 -14.5963 -14.4587 -14.4587 -14.2495 -14.2495 -14.1131 -14.1131 11.0239 11.0239 11.0551 11.0551 14.8520 14.8520 14.8939 14.8939 16.0788 16.0788 16.1298 16.1298 17.3502 17.3502 17.3562 17.3562 21.0559 21.0559 21.0745 21.0745 22.6572 22.6572 22.6624 22.6624 24.1156 24.1157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5790 0.0000 ( 1662 PWs) bands (ev): -40.9466 -40.9466 -40.8865 -40.8865 -16.8777 -16.8777 -16.7636 -16.7636 -14.5628 -14.5628 -14.4406 -14.4406 -14.1854 -14.1854 -13.9900 -13.9900 9.4500 9.4500 13.0450 13.0450 14.8349 14.8349 15.3126 15.3126 15.7428 15.7428 16.6311 16.6311 17.5564 17.5564 18.5125 18.5125 19.9303 19.9303 20.3443 20.3443 21.6550 21.6550 21.7347 21.7347 22.4174 22.4174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9896 0.9896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5790 0.1833 ( 1650 PWs) bands (ev): -40.9400 -40.9400 -40.8844 -40.8844 -16.8807 -16.8807 -16.7754 -16.7754 -14.5856 -14.5856 -14.4204 -14.4204 -14.2251 -14.2251 -14.0113 -14.0113 9.5513 9.5513 13.1359 13.1359 14.6263 14.6263 15.1786 15.1786 16.1313 16.1313 16.2079 16.2079 17.4188 17.4188 18.0476 18.0476 20.0787 20.0787 20.7991 20.7991 21.7913 21.7913 22.3878 22.3878 22.4376 22.4376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5790 0.3665 ( 1652 PWs) bands (ev): -40.9234 -40.9234 -40.8809 -40.8809 -16.8888 -16.8888 -16.8080 -16.8080 -14.6178 -14.6178 -14.4043 -14.4043 -14.2986 -14.2986 -14.0681 -14.0681 9.8467 9.8467 12.6609 12.6609 14.6403 14.6403 15.3367 15.3367 15.9458 15.9458 16.1296 16.1296 17.1222 17.1222 17.5135 17.5135 20.6748 20.6748 21.7633 21.7633 21.9786 21.9786 22.4108 22.4108 23.6861 23.6861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5790 0.5498 ( 1652 PWs) bands (ev): -40.9034 -40.9034 -40.8807 -40.8807 -16.8940 -16.8940 -16.8501 -16.8501 -14.6185 -14.6185 -14.4820 -14.4820 -14.2812 -14.2812 -14.1426 -14.1426 10.3182 10.3182 11.7560 11.7560 14.8251 14.8251 14.8655 14.8655 15.9105 15.9105 16.0579 16.0579 17.5475 17.5475 17.6181 17.6181 21.6165 21.6165 22.1965 22.1965 22.3003 22.3003 22.6602 22.6602 24.7385 24.7385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5790-0.7331 ( 1656 PWs) bands (ev): -40.8880 -40.8880 -40.8880 -40.8880 -16.8829 -16.8829 -16.8829 -16.8829 -14.5708 -14.5708 -14.5708 -14.5708 -14.2179 -14.2179 -14.2179 -14.2179 10.9542 10.9542 10.9542 10.9542 14.7162 14.7162 14.7162 14.7162 15.9211 15.9211 15.9211 15.9211 17.9061 17.9061 17.9061 17.9061 22.2299 22.2299 22.2299 22.2299 22.6342 22.6342 22.6342 22.6342 25.3423 25.3423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3878 0.0000 ( 1659 PWs) bands (ev): -40.9524 -40.9524 -40.8872 -40.8872 -16.8724 -16.8724 -16.7398 -16.7398 -14.5483 -14.5483 -14.4148 -14.4148 -14.1771 -14.1771 -14.0037 -14.0037 9.2648 9.2648 13.2173 13.2173 14.5610 14.5610 15.3834 15.3834 15.9693 15.9693 16.6286 16.6286 17.9218 17.9218 18.2337 18.2337 19.7653 19.7653 20.3668 20.3668 21.4859 21.4859 21.7704 21.7704 22.2180 22.2180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9481 0.9481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3878 0.1833 ( 1657 PWs) bands (ev): -40.9458 -40.9458 -40.8854 -40.8854 -16.8758 -16.8758 -16.7537 -16.7537 -14.5722 -14.5722 -14.3989 -14.3989 -14.2147 -14.2147 -14.0195 -14.0195 9.3947 9.3947 13.2879 13.2879 14.6127 14.6127 15.2029 15.2029 16.0301 16.0301 16.3042 16.3042 17.5089 17.5089 18.0838 18.0838 19.8471 19.8471 20.5522 20.5522 21.8388 21.8388 22.2801 22.2801 22.3968 22.3968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3878 0.3665 ( 1657 PWs) bands (ev): -40.9287 -40.9287 -40.8824 -40.8824 -16.8843 -16.8843 -16.7915 -16.7915 -14.6125 -14.6125 -14.3859 -14.3859 -14.2869 -14.2869 -14.0604 -14.0604 9.7646 9.7646 12.8608 12.8608 14.5995 14.5995 15.3247 15.3247 15.8686 15.8686 16.1820 16.1820 17.2129 17.2129 17.4416 17.4416 20.2150 20.2150 21.1682 21.1682 22.1298 22.1298 22.6845 22.6845 23.4364 23.4364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3878 0.5498 ( 1660 PWs) bands (ev): -40.9080 -40.9080 -40.8830 -40.8830 -16.8896 -16.8896 -16.8392 -16.8392 -14.6330 -14.6330 -14.4436 -14.4436 -14.2906 -14.2906 -14.1081 -14.1081 10.3347 10.3347 11.9492 11.9492 14.5903 14.5903 14.8188 14.8188 15.9476 15.9476 16.2780 16.2780 17.3778 17.3778 17.6194 17.6194 20.8282 20.8282 21.9194 21.9194 22.0011 22.0011 23.0140 23.0140 24.3412 24.3412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3878-0.7331 ( 1660 PWs) bands (ev): -40.8913 -40.8913 -40.8913 -40.8913 -16.8808 -16.8808 -16.8719 -16.8719 -14.6330 -14.6330 -14.4847 -14.4847 -14.2756 -14.2756 -14.1325 -14.1325 11.0577 11.0577 11.0866 11.0866 14.5430 14.5430 14.5791 14.5791 16.0055 16.0055 16.0455 16.0455 17.8260 17.8260 17.8450 17.8450 21.5619 21.5619 21.5636 21.5636 22.6387 22.6387 22.6447 22.6447 24.8908 24.8913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1965 0.0000 ( 1654 PWs) bands (ev): -40.9658 -40.9658 -40.8896 -40.8896 -16.8515 -16.8515 -16.6928 -16.6928 -14.5003 -14.5003 -14.3631 -14.3631 -14.1581 -14.1581 -14.0340 -14.0340 8.9400 8.9400 12.8583 12.8583 14.9117 14.9117 15.6640 15.6640 15.8108 15.8108 16.6931 16.6931 17.5870 17.5870 18.8278 18.8278 20.0924 20.0924 20.4396 20.4396 21.1832 21.1832 21.7941 21.7941 22.0275 22.0275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0801 0.0801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1965 0.1833 ( 1647 PWs) bands (ev): -40.9587 -40.9587 -40.8881 -40.8881 -16.8566 -16.8566 -16.7109 -16.7109 -14.5284 -14.5284 -14.3610 -14.3610 -14.1848 -14.1848 -14.0359 -14.0359 9.1032 9.1032 13.0761 13.0761 14.9495 14.9495 15.2374 15.2374 15.8719 15.8719 16.5330 16.5330 17.3304 17.3304 18.6441 18.6441 19.8081 19.8081 20.2205 20.2205 21.7773 21.7773 21.8637 21.8637 22.4663 22.4663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1965 0.3665 ( 1663 PWs) bands (ev): -40.9407 -40.9407 -40.8864 -40.8864 -16.8693 -16.8693 -16.7593 -16.7593 -14.5852 -14.5852 -14.3806 -14.3806 -14.2267 -14.2267 -14.0429 -14.0429 9.5676 9.5676 13.2703 13.2703 14.1613 14.1613 15.1380 15.1380 16.1046 16.1046 16.5710 16.5710 17.0315 17.0315 17.9683 17.9683 19.3879 19.3879 20.8213 20.8213 21.7423 21.7423 22.3372 22.3372 23.0662 23.0662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1965 0.5498 ( 1651 PWs) bands (ev): -40.9179 -40.9179 -40.8885 -40.8885 -16.8776 -16.8776 -16.8180 -16.8180 -14.6294 -14.6294 -14.4324 -14.4324 -14.2356 -14.2356 -14.0518 -14.0518 10.2841 10.2841 12.3083 12.3083 14.2469 14.2469 14.6807 14.6807 16.3958 16.3958 16.6953 16.6953 17.2922 17.2922 17.6082 17.6082 19.5356 19.5356 21.0720 21.0720 21.8471 21.8471 22.6348 22.6348 23.3358 23.3358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1965-0.7331 ( 1652 PWs) bands (ev): -40.8990 -40.8990 -40.8990 -40.8990 -16.8690 -16.8690 -16.8565 -16.8565 -14.6440 -14.6440 -14.4598 -14.4598 -14.2333 -14.2333 -14.0563 -14.0563 11.1886 11.1886 11.2373 11.2373 14.3795 14.3795 14.4024 14.4024 16.5200 16.5200 16.5825 16.5825 17.5948 17.5948 17.5969 17.5969 20.2635 20.2635 20.2700 20.2700 22.4925 22.4925 22.5009 22.5009 23.8100 23.8100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0052 0.0000 ( 1656 PWs) bands (ev): -40.9784 -40.9784 -40.8930 -40.8930 -16.8237 -16.8237 -16.6561 -16.6561 -14.4306 -14.4306 -14.3168 -14.3168 -14.1808 -14.1808 -14.0331 -14.0331 8.7248 8.7248 12.1693 12.1693 15.4194 15.4194 15.5348 15.5348 16.1547 16.1547 16.4837 16.4837 17.3403 17.3403 19.7312 19.7312 20.2084 20.2084 20.8487 20.8487 21.3269 21.3269 21.6769 21.6769 22.0875 22.0875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0052 0.1833 ( 1658 PWs) bands (ev): -40.9712 -40.9712 -40.8919 -40.8919 -16.8318 -16.8318 -16.6781 -16.6781 -14.4646 -14.4646 -14.3425 -14.3425 -14.1702 -14.1702 -14.0318 -14.0318 8.8921 8.8921 12.4579 12.4579 15.0999 15.0999 15.5808 15.5808 15.8010 15.8010 16.4839 16.4839 17.7665 17.7665 19.3478 19.3478 19.7201 19.7201 20.4409 20.4409 20.7250 20.7250 21.9309 21.9309 23.0630 23.0630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0733 0.0733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0052 0.3665 ( 1653 PWs) bands (ev): -40.9516 -40.9516 -40.8909 -40.8909 -16.8511 -16.8511 -16.7352 -16.7352 -14.5354 -14.5354 -14.4042 -14.4042 -14.1519 -14.1519 -14.0248 -14.0248 9.3686 9.3686 13.1616 13.1616 13.7326 13.7326 15.5779 15.5779 16.4250 16.4250 16.6733 16.6733 17.3948 17.3948 18.6077 18.6077 19.2331 19.2331 20.3952 20.3952 20.8316 20.8316 21.3910 21.3910 23.2008 23.2008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6948 0.6948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0052 0.5498 ( 1652 PWs) bands (ev): -40.9276 -40.9276 -40.8945 -40.8945 -16.8655 -16.8655 -16.8034 -16.8034 -14.5914 -14.5914 -14.4707 -14.4707 -14.1324 -14.1324 -14.0190 -14.0190 10.1059 10.1059 12.2513 12.2513 14.1966 14.1966 15.2914 15.2914 16.8454 16.8454 16.8995 16.8995 17.3679 17.3679 18.0652 18.0652 18.6845 18.6845 20.1777 20.1777 21.0594 21.0594 21.7011 21.7011 22.7794 22.7794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0052-0.7331 ( 1644 PWs) bands (ev): -40.9067 -40.9067 -40.9067 -40.9067 -16.8567 -16.8567 -16.8480 -16.8480 -14.6101 -14.6101 -14.4999 -14.4999 -14.1230 -14.1230 -14.0176 -14.0176 11.0554 11.0554 11.0901 11.0901 14.8720 14.8720 14.8876 14.8876 16.8110 16.8110 16.8480 16.8480 17.8440 17.8440 17.8898 17.8898 18.9609 18.9609 19.0234 19.0234 21.8082 21.8082 21.8386 21.8386 22.7772 22.7773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3440 0.0000 ( 1660 PWs) bands (ev): -40.9834 -40.9834 -40.8946 -40.8946 -16.8107 -16.8107 -16.6436 -16.6436 -14.3924 -14.3924 -14.2746 -14.2746 -14.2359 -14.2359 -14.0177 -14.0177 8.6605 8.6605 11.8643 11.8643 15.2914 15.2914 15.7049 15.7049 16.3568 16.3568 16.4652 16.4652 17.3032 17.3032 19.7089 19.7089 20.1600 20.1600 21.2680 21.2680 21.6956 21.6956 21.9716 21.9716 22.0981 22.0981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3440 0.1833 ( 1654 PWs) bands (ev): -40.9761 -40.9761 -40.8933 -40.8933 -16.8201 -16.8201 -16.6669 -16.6669 -14.4258 -14.4258 -14.3436 -14.3436 -14.1774 -14.1774 -14.0181 -14.0181 8.8232 8.8232 12.1587 12.1587 15.2166 15.2166 15.4239 15.4239 15.9315 15.9315 16.4961 16.4961 18.5048 18.5048 19.0004 19.0004 19.9868 19.9868 20.0986 20.0986 20.6808 20.6808 22.1590 22.1590 23.6741 23.6741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3440 0.3665 ( 1660 PWs) bands (ev): -40.9564 -40.9564 -40.8929 -40.8929 -16.8429 -16.8429 -16.7275 -16.7275 -14.4998 -14.4998 -14.4276 -14.4276 -14.1211 -14.1211 -14.0164 -14.0164 9.2862 9.2862 12.8046 12.8046 13.8771 13.8771 15.7508 15.7508 16.4283 16.4283 16.8280 16.8280 17.9031 17.9031 18.8457 18.8457 19.4355 19.4355 19.8665 19.8665 20.1051 20.1051 21.5931 21.5931 22.9966 22.9966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3440 0.5498 ( 1648 PWs) bands (ev): -40.9313 -40.9313 -40.8971 -40.8971 -16.8605 -16.8605 -16.7989 -16.7989 -14.5529 -14.5529 -14.5067 -14.5067 -14.0747 -14.0747 -14.0200 -14.0200 10.0026 10.0026 12.0746 12.0746 14.3740 14.3740 15.9821 15.9821 16.8499 16.8499 16.9479 16.9479 17.1488 17.1488 18.3213 18.3213 18.6644 18.6644 20.0479 20.0479 20.5436 20.5436 21.2810 21.2810 22.0605 22.0605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3440-0.7331 ( 1636 PWs) bands (ev): -40.9098 -40.9098 -40.9098 -40.9098 -16.8489 -16.8489 -16.8489 -16.8489 -14.5549 -14.5549 -14.5549 -14.5549 -14.0392 -14.0392 -14.0392 -14.0392 10.9423 10.9423 10.9423 10.9423 15.4492 15.4492 15.4492 15.4492 16.8670 16.8670 16.8670 16.8670 17.4428 17.4428 17.4428 17.4428 19.4368 19.4368 19.4368 19.4368 20.6248 20.6248 20.6248 20.6248 22.6453 22.6453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 20.4064 ev ! total energy = -291.90308214 Ry Harris-Foulkes estimate = -291.90308214 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -34.27221042 Ry hartree contribution = 39.15190482 Ry xc contribution = -45.09154403 Ry ewald contribution = -251.69113508 Ry smearing contrib. (-TS) = -0.00009743 Ry convergence has been achieved in 8 iterations Writing output data file BMo.save init_run : 3.28s CPU 3.81s WALL ( 1 calls) electrons : 72.06s CPU 83.10s WALL ( 1 calls) Called by init_run: wfcinit : 2.99s CPU 3.28s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 61.93s CPU 72.26s WALL ( 8 calls) sum_band : 9.86s CPU 10.04s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.25s CPU 0.26s WALL ( 9 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 2890 calls) cegterg : 60.08s CPU 61.52s WALL ( 1360 calls) Called by sum_band: sum_band:bec : 2.81s CPU 2.93s WALL ( 1360 calls) addusdens : 0.09s CPU 0.09s WALL ( 8 calls) Called by *egterg: h_psi : 36.35s CPU 37.22s WALL ( 5217 calls) s_psi : 2.86s CPU 3.00s WALL ( 5217 calls) g_psi : 0.06s CPU 0.06s WALL ( 3687 calls) cdiaghg : 19.42s CPU 19.55s WALL ( 5047 calls) cegterg:over : 1.28s CPU 1.53s WALL ( 3687 calls) cegterg:upda : 0.94s CPU 1.04s WALL ( 3687 calls) cegterg:last : 0.49s CPU 0.46s WALL ( 1360 calls) cdiaghg:chol : 0.94s CPU 1.02s WALL ( 5047 calls) cdiaghg:inve : 0.48s CPU 0.50s WALL ( 5047 calls) cdiaghg:para : 1.15s CPU 1.13s WALL ( 10094 calls) Called by h_psi: h_psi:vloc : 31.97s CPU 32.87s WALL ( 5217 calls) h_psi:vnl : 4.32s CPU 4.31s WALL ( 5217 calls) add_vuspsi : 2.40s CPU 2.28s WALL ( 5217 calls) General routines calbec : 2.59s CPU 2.65s WALL ( 6577 calls) fft : 0.04s CPU 0.04s WALL ( 263 calls) ffts : 0.00s CPU 0.01s WALL ( 68 calls) fftw : 35.91s CPU 36.82s WALL ( 757292 calls) interpolate : 0.02s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 17.08s CPU 17.21s WALL ( 757623 calls) PWSCF : 1m20.65s CPU 1m53.18s WALL This run was terminated on: 15:44:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=