Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 4:48 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 19 6 830 322 64 Max 37 20 7 833 338 69 Sum 1311 715 243 29945 11879 2393 bravais-lattice index = 14 lattice parameter (alat) = 8.7564 a.u. unit-cell volume = 302.5199 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 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)= 8.756374 celldm(2)= 1.000000 celldm(3)= 0.681317 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.750077 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.750077 0.661351 0.000000 ) a(3) = ( 0.000000 0.000000 0.681317 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.134158 -0.000000 ) b(2) = ( 0.000000 1.512057 -0.000000 ) b(3) = ( 0.000000 0.000000 1.467746 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Ta 13.00 180.94790 Ta( 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 ) ( -0.3406584 ) 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 ) ( -0.3406584 ) 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 0.1834682), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3669365), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.5504047), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.7338730), wk = 0.0019531 k( 6) = ( 0.0000000 0.1890071 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1890071 0.1834682), wk = 0.0078125 k( 8) = ( 0.0000000 0.1890071 0.3669365), wk = 0.0078125 k( 9) = ( 0.0000000 0.1890071 0.5504047), wk = 0.0078125 k( 10) = ( 0.0000000 0.1890071 -0.7338730), wk = 0.0039062 k( 11) = ( 0.0000000 0.3780141 -0.0000000), wk = 0.0039062 k( 12) = ( 0.0000000 0.3780141 0.1834682), wk = 0.0078125 k( 13) = ( 0.0000000 0.3780141 0.3669365), wk = 0.0078125 k( 14) = ( 0.0000000 0.3780141 0.5504047), wk = 0.0078125 k( 15) = ( 0.0000000 0.3780141 -0.7338730), wk = 0.0039062 k( 16) = ( 0.0000000 0.5670212 -0.0000000), wk = 0.0039062 k( 17) = ( 0.0000000 0.5670212 0.1834682), wk = 0.0078125 k( 18) = ( 0.0000000 0.5670212 0.3669365), wk = 0.0078125 k( 19) = ( 0.0000000 0.5670212 0.5504047), wk = 0.0078125 k( 20) = ( 0.0000000 0.5670212 -0.7338730), wk = 0.0039062 k( 21) = ( 0.0000000 -0.7560283 0.0000000), wk = 0.0019531 k( 22) = ( 0.0000000 -0.7560283 0.1834682), wk = 0.0039062 k( 23) = ( 0.0000000 -0.7560283 0.3669365), wk = 0.0039062 k( 24) = ( 0.0000000 -0.7560283 0.5504047), wk = 0.0039062 k( 25) = ( 0.0000000 -0.7560283 -0.7338730), wk = 0.0019531 k( 26) = ( 0.1250000 0.1417698 -0.0000000), wk = 0.0039062 k( 27) = ( 0.1250000 0.1417698 0.1834682), wk = 0.0078125 k( 28) = ( 0.1250000 0.1417698 0.3669365), wk = 0.0078125 k( 29) = ( 0.1250000 0.1417698 0.5504047), wk = 0.0078125 k( 30) = ( 0.1250000 0.1417698 -0.7338730), wk = 0.0039062 k( 31) = ( 0.1250000 0.3307769 -0.0000000), wk = 0.0039062 k( 32) = ( 0.1250000 0.3307769 0.1834682), wk = 0.0078125 k( 33) = ( 0.1250000 0.3307769 0.3669365), wk = 0.0078125 k( 34) = ( 0.1250000 0.3307769 0.5504047), wk = 0.0078125 k( 35) = ( 0.1250000 0.3307769 -0.7338730), wk = 0.0039062 k( 36) = ( 0.1250000 0.5197839 -0.0000000), wk = 0.0039062 k( 37) = ( 0.1250000 0.5197839 0.1834682), wk = 0.0078125 k( 38) = ( 0.1250000 0.5197839 0.3669365), wk = 0.0078125 k( 39) = ( 0.1250000 0.5197839 0.5504047), wk = 0.0078125 k( 40) = ( 0.1250000 0.5197839 -0.7338730), wk = 0.0039062 k( 41) = ( 0.1250000 0.7087910 -0.0000000), wk = 0.0039062 k( 42) = ( 0.1250000 0.7087910 0.1834682), wk = 0.0078125 k( 43) = ( 0.1250000 0.7087910 0.3669365), wk = 0.0078125 k( 44) = ( 0.1250000 0.7087910 0.5504047), wk = 0.0078125 k( 45) = ( 0.1250000 0.7087910 -0.7338730), wk = 0.0039062 k( 46) = ( 0.1250000 -0.6142585 0.0000000), wk = 0.0039062 k( 47) = ( 0.1250000 -0.6142585 0.1834682), wk = 0.0078125 k( 48) = ( 0.1250000 -0.6142585 0.3669365), wk = 0.0078125 k( 49) = ( 0.1250000 -0.6142585 0.5504047), wk = 0.0078125 k( 50) = ( 0.1250000 -0.6142585 -0.7338730), wk = 0.0039062 k( 51) = ( 0.1250000 -0.4252514 0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 -0.4252514 0.1834682), wk = 0.0078125 k( 53) = ( 0.1250000 -0.4252514 0.3669365), wk = 0.0078125 k( 54) = ( 0.1250000 -0.4252514 0.5504047), wk = 0.0078125 k( 55) = ( 0.1250000 -0.4252514 -0.7338730), wk = 0.0039062 k( 56) = ( 0.1250000 -0.2362444 0.0000000), wk = 0.0039062 k( 57) = ( 0.1250000 -0.2362444 0.1834682), wk = 0.0078125 k( 58) = ( 0.1250000 -0.2362444 0.3669365), wk = 0.0078125 k( 59) = ( 0.1250000 -0.2362444 0.5504047), wk = 0.0078125 k( 60) = ( 0.1250000 -0.2362444 -0.7338730), wk = 0.0039062 k( 61) = ( 0.1250000 -0.0472373 -0.0000000), wk = 0.0039062 k( 62) = ( 0.1250000 -0.0472373 0.1834682), wk = 0.0078125 k( 63) = ( 0.1250000 -0.0472373 0.3669365), wk = 0.0078125 k( 64) = ( 0.1250000 -0.0472373 0.5504047), wk = 0.0078125 k( 65) = ( 0.1250000 -0.0472373 -0.7338730), wk = 0.0039062 k( 66) = ( 0.2500000 0.2835396 -0.0000000), wk = 0.0039062 k( 67) = ( 0.2500000 0.2835396 0.1834682), wk = 0.0078125 k( 68) = ( 0.2500000 0.2835396 0.3669365), wk = 0.0078125 k( 69) = ( 0.2500000 0.2835396 0.5504047), wk = 0.0078125 k( 70) = ( 0.2500000 0.2835396 -0.7338730), wk = 0.0039062 k( 71) = ( 0.2500000 0.4725467 -0.0000000), wk = 0.0039062 k( 72) = ( 0.2500000 0.4725467 0.1834682), wk = 0.0078125 k( 73) = ( 0.2500000 0.4725467 0.3669365), wk = 0.0078125 k( 74) = ( 0.2500000 0.4725467 0.5504047), wk = 0.0078125 k( 75) = ( 0.2500000 0.4725467 -0.7338730), wk = 0.0039062 k( 76) = ( 0.2500000 0.6615537 -0.0000000), wk = 0.0039062 k( 77) = ( 0.2500000 0.6615537 0.1834682), wk = 0.0078125 k( 78) = ( 0.2500000 0.6615537 0.3669365), wk = 0.0078125 k( 79) = ( 0.2500000 0.6615537 0.5504047), wk = 0.0078125 k( 80) = ( 0.2500000 0.6615537 -0.7338730), wk = 0.0039062 k( 81) = ( 0.2500000 0.8505608 -0.0000000), wk = 0.0039062 k( 82) = ( 0.2500000 0.8505608 0.1834682), wk = 0.0078125 k( 83) = ( 0.2500000 0.8505608 0.3669365), wk = 0.0078125 k( 84) = ( 0.2500000 0.8505608 0.5504047), wk = 0.0078125 k( 85) = ( 0.2500000 0.8505608 -0.7338730), wk = 0.0039062 k( 86) = ( 0.2500000 -0.4724887 0.0000000), wk = 0.0039062 k( 87) = ( 0.2500000 -0.4724887 0.1834682), wk = 0.0078125 k( 88) = ( 0.2500000 -0.4724887 0.3669365), wk = 0.0078125 k( 89) = ( 0.2500000 -0.4724887 0.5504047), wk = 0.0078125 k( 90) = ( 0.2500000 -0.4724887 -0.7338730), wk = 0.0039062 k( 91) = ( 0.2500000 -0.2834816 0.0000000), wk = 0.0039062 k( 92) = ( 0.2500000 -0.2834816 0.1834682), wk = 0.0078125 k( 93) = ( 0.2500000 -0.2834816 0.3669365), wk = 0.0078125 k( 94) = ( 0.2500000 -0.2834816 0.5504047), wk = 0.0078125 k( 95) = ( 0.2500000 -0.2834816 -0.7338730), wk = 0.0039062 k( 96) = ( 0.2500000 -0.0944746 -0.0000000), wk = 0.0039062 k( 97) = ( 0.2500000 -0.0944746 0.1834682), wk = 0.0078125 k( 98) = ( 0.2500000 -0.0944746 0.3669365), wk = 0.0078125 k( 99) = ( 0.2500000 -0.0944746 0.5504047), wk = 0.0078125 k( 100) = ( 0.2500000 -0.0944746 -0.7338730), wk = 0.0039062 k( 101) = ( 0.2500000 0.0945325 -0.0000000), wk = 0.0039062 k( 102) = ( 0.2500000 0.0945325 0.1834682), wk = 0.0078125 k( 103) = ( 0.2500000 0.0945325 0.3669365), wk = 0.0078125 k( 104) = ( 0.2500000 0.0945325 0.5504047), wk = 0.0078125 k( 105) = ( 0.2500000 0.0945325 -0.7338730), wk = 0.0039062 k( 106) = ( 0.3750000 0.4253094 -0.0000000), wk = 0.0039062 k( 107) = ( 0.3750000 0.4253094 0.1834682), wk = 0.0078125 k( 108) = ( 0.3750000 0.4253094 0.3669365), wk = 0.0078125 k( 109) = ( 0.3750000 0.4253094 0.5504047), wk = 0.0078125 k( 110) = ( 0.3750000 0.4253094 -0.7338730), wk = 0.0039062 k( 111) = ( 0.3750000 0.6143164 -0.0000000), wk = 0.0039062 k( 112) = ( 0.3750000 0.6143164 0.1834682), wk = 0.0078125 k( 113) = ( 0.3750000 0.6143164 0.3669365), wk = 0.0078125 k( 114) = ( 0.3750000 0.6143164 0.5504047), wk = 0.0078125 k( 115) = ( 0.3750000 0.6143164 -0.7338730), wk = 0.0039062 k( 116) = ( 0.3750000 0.8033235 -0.0000000), wk = 0.0039062 k( 117) = ( 0.3750000 0.8033235 0.1834682), wk = 0.0078125 k( 118) = ( 0.3750000 0.8033235 0.3669365), wk = 0.0078125 k( 119) = ( 0.3750000 0.8033235 0.5504047), wk = 0.0078125 k( 120) = ( 0.3750000 0.8033235 -0.7338730), wk = 0.0039062 k( 121) = ( 0.3750000 0.9923306 -0.0000000), wk = 0.0039062 k( 122) = ( 0.3750000 0.9923306 0.1834682), wk = 0.0078125 k( 123) = ( 0.3750000 0.9923306 0.3669365), wk = 0.0078125 k( 124) = ( 0.3750000 0.9923306 0.5504047), wk = 0.0078125 k( 125) = ( 0.3750000 0.9923306 -0.7338730), wk = 0.0039062 k( 126) = ( 0.3750000 -0.3307189 0.0000000), wk = 0.0039062 k( 127) = ( 0.3750000 -0.3307189 0.1834682), wk = 0.0078125 k( 128) = ( 0.3750000 -0.3307189 0.3669365), wk = 0.0078125 k( 129) = ( 0.3750000 -0.3307189 0.5504047), wk = 0.0078125 k( 130) = ( 0.3750000 -0.3307189 -0.7338730), wk = 0.0039062 k( 131) = ( 0.3750000 -0.1417118 -0.0000000), wk = 0.0039062 k( 132) = ( 0.3750000 -0.1417118 0.1834682), wk = 0.0078125 k( 133) = ( 0.3750000 -0.1417118 0.3669365), wk = 0.0078125 k( 134) = ( 0.3750000 -0.1417118 0.5504047), wk = 0.0078125 k( 135) = ( 0.3750000 -0.1417118 -0.7338730), wk = 0.0039062 k( 136) = ( 0.3750000 0.0472952 -0.0000000), wk = 0.0039062 k( 137) = ( 0.3750000 0.0472952 0.1834682), wk = 0.0078125 k( 138) = ( 0.3750000 0.0472952 0.3669365), wk = 0.0078125 k( 139) = ( 0.3750000 0.0472952 0.5504047), wk = 0.0078125 k( 140) = ( 0.3750000 0.0472952 -0.7338730), wk = 0.0039062 k( 141) = ( 0.3750000 0.2363023 -0.0000000), wk = 0.0039062 k( 142) = ( 0.3750000 0.2363023 0.1834682), wk = 0.0078125 k( 143) = ( 0.3750000 0.2363023 0.3669365), wk = 0.0078125 k( 144) = ( 0.3750000 0.2363023 0.5504047), wk = 0.0078125 k( 145) = ( 0.3750000 0.2363023 -0.7338730), wk = 0.0039062 k( 146) = ( -0.5000000 -0.5670792 0.0000000), wk = 0.0019531 k( 147) = ( -0.5000000 -0.5670792 0.1834682), wk = 0.0039062 k( 148) = ( -0.5000000 -0.5670792 0.3669365), wk = 0.0039062 k( 149) = ( -0.5000000 -0.5670792 0.5504047), wk = 0.0039062 k( 150) = ( -0.5000000 -0.5670792 -0.7338730), wk = 0.0019531 k( 151) = ( -0.5000000 -0.3780721 0.0000000), wk = 0.0039062 k( 152) = ( -0.5000000 -0.3780721 0.1834682), wk = 0.0078125 k( 153) = ( -0.5000000 -0.3780721 0.3669365), wk = 0.0078125 k( 154) = ( -0.5000000 -0.3780721 0.5504047), wk = 0.0078125 k( 155) = ( -0.5000000 -0.3780721 -0.7338730), wk = 0.0039062 k( 156) = ( -0.5000000 -0.1890650 0.0000000), wk = 0.0039062 k( 157) = ( -0.5000000 -0.1890650 0.1834682), wk = 0.0078125 k( 158) = ( -0.5000000 -0.1890650 0.3669365), wk = 0.0078125 k( 159) = ( -0.5000000 -0.1890650 0.5504047), wk = 0.0078125 k( 160) = ( -0.5000000 -0.1890650 -0.7338730), wk = 0.0039062 k( 161) = ( -0.5000000 -0.0000579 0.0000000), wk = 0.0039062 k( 162) = ( -0.5000000 -0.0000579 0.1834682), wk = 0.0078125 k( 163) = ( -0.5000000 -0.0000579 0.3669365), wk = 0.0078125 k( 164) = ( -0.5000000 -0.0000579 0.5504047), wk = 0.0078125 k( 165) = ( -0.5000000 -0.0000579 -0.7338730), wk = 0.0039062 k( 166) = ( -0.5000000 -1.3231074 0.0000000), wk = 0.0019531 k( 167) = ( -0.5000000 -1.3231074 0.1834682), wk = 0.0039062 k( 168) = ( -0.5000000 -1.3231074 0.3669365), wk = 0.0039062 k( 169) = ( -0.5000000 -1.3231074 0.5504047), wk = 0.0039062 k( 170) = ( -0.5000000 -1.3231074 -0.7338730), 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: 29945 G-vectors FFT dimensions: ( 54, 54, 36) Smooth grid: 11879 G-vectors FFT dimensions: ( 40, 40, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 98, 40) NL pseudopotentials 0.07 Mb ( 49, 96) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 832) G-vector shells 0.00 Mb ( 420) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 98, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 0.36 Mb ( 2916, 8) Initial potential from superposition of free atoms starting charge 31.99778, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 30.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 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 12.5 secs total energy = -293.85861663 Ry Harris-Foulkes estimate = -294.21545255 Ry estimated scf accuracy < 0.46370870 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 3.3 total cpu time spent up to now is 23.0 secs total energy = -293.93921799 Ry Harris-Foulkes estimate = -294.25410907 Ry estimated scf accuracy < 0.66236456 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 2.8 total cpu time spent up to now is 32.2 secs total energy = -294.07832300 Ry Harris-Foulkes estimate = -294.08370321 Ry estimated scf accuracy < 0.01122564 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 2.8 total cpu time spent up to now is 41.5 secs total energy = -294.08150660 Ry Harris-Foulkes estimate = -294.08161473 Ry estimated scf accuracy < 0.00053885 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 4.1 total cpu time spent up to now is 52.0 secs total energy = -294.08160951 Ry Harris-Foulkes estimate = -294.08161169 Ry estimated scf accuracy < 0.00000855 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-08, avg # of iterations = 2.5 total cpu time spent up to now is 60.5 secs total energy = -294.08161154 Ry Harris-Foulkes estimate = -294.08161157 Ry estimated scf accuracy < 0.00000044 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 3.1 total cpu time spent up to now is 69.7 secs total energy = -294.08161167 Ry Harris-Foulkes estimate = -294.08161169 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 2.8 total cpu time spent up to now is 78.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1495 PWs) bands (ev): -48.6212 -48.6212 -48.5036 -48.5036 -21.6149 -21.6149 -21.2928 -21.2928 -13.2523 -13.2523 -12.9122 -12.9122 -12.5361 -12.5361 -12.3766 -12.3766 6.2001 6.2001 11.4620 11.4620 15.0963 15.0963 15.1225 15.1225 15.4902 15.4902 15.8425 15.8425 17.8677 17.8677 19.1783 19.1783 19.7233 19.7233 20.8213 20.8213 22.0437 22.0437 22.0643 22.0643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1835 ( 1513 PWs) bands (ev): -48.6147 -48.6147 -48.5060 -48.5060 -21.6106 -21.6106 -21.3132 -21.3132 -13.2291 -13.2291 -12.9288 -12.9288 -12.5598 -12.5598 -12.4363 -12.4363 6.4579 6.4579 11.6921 11.6921 14.2756 14.2756 15.3456 15.3456 15.3894 15.3894 16.2474 16.2474 17.5693 17.5693 18.4830 18.4830 19.6444 19.6444 21.0571 21.0571 21.8080 21.8080 22.1775 22.1775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3669 ( 1497 PWs) bands (ev): -48.5967 -48.5967 -48.5135 -48.5135 -21.5941 -21.5941 -21.3670 -21.3670 -13.1726 -13.1726 -12.9485 -12.9485 -12.6559 -12.6559 -12.5542 -12.5542 7.1824 7.1824 12.1325 12.1325 13.0438 13.0438 15.1081 15.1081 15.8622 15.8622 16.6722 16.6722 16.7384 16.7384 17.1299 17.1299 20.0147 20.0147 21.6999 21.6999 22.0588 22.0588 22.4842 22.4842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5504 ( 1500 PWs) bands (ev): -48.5724 -48.5724 -48.5274 -48.5274 -21.5612 -21.5612 -21.4384 -21.4384 -13.1098 -13.1098 -12.9395 -12.9395 -12.7959 -12.7959 -12.6570 -12.6570 8.2642 8.2642 11.0705 11.0705 13.4356 13.4356 15.0110 15.0110 15.5787 15.5787 15.9598 15.9598 16.3803 16.3803 16.7543 16.7543 21.4175 21.4175 22.5303 22.5303 22.6333 22.6333 23.1859 23.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7339 ( 1488 PWs) bands (ev): -48.5477 -48.5477 -48.5477 -48.5477 -21.5076 -21.5076 -21.5076 -21.5076 -13.0239 -13.0239 -13.0239 -13.0239 -12.7613 -12.7613 -12.7613 -12.7613 9.5950 9.5950 9.5950 9.5950 14.4531 14.4531 14.4531 14.4531 15.2672 15.2672 15.2672 15.2672 16.6269 16.6269 16.6269 16.6269 23.0004 23.0004 23.0004 23.0004 23.2226 23.2226 23.2226 23.2226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1890-0.0000 ( 1498 PWs) bands (ev): -48.6157 -48.6157 -48.5064 -48.5064 -21.6094 -21.6094 -21.3110 -21.3110 -13.2388 -13.2388 -12.9291 -12.9291 -12.5789 -12.5789 -12.3864 -12.3864 6.4891 6.4891 11.6501 11.6501 13.7809 13.7809 15.2622 15.2622 15.7593 15.7593 16.6103 16.6103 18.2309 18.2309 18.7948 18.7948 19.1200 19.1200 20.0376 20.0376 21.5928 21.5928 23.0615 23.0615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0307 0.0307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1890 0.1835 ( 1492 PWs) bands (ev): -48.6094 -48.6094 -48.5084 -48.5084 -21.6056 -21.6056 -21.3299 -21.3299 -13.2180 -13.2180 -12.9430 -12.9430 -12.6090 -12.6090 -12.4371 -12.4371 6.7298 6.7298 11.8690 11.8690 13.9153 13.9153 14.4793 14.4793 16.0246 16.0246 16.4561 16.4561 17.8717 17.8717 18.0360 18.0360 19.5333 19.5333 20.4333 20.4333 21.9418 21.9418 22.3933 22.3933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1890 0.3669 ( 1490 PWs) bands (ev): -48.5923 -48.5923 -48.5150 -48.5150 -21.5916 -21.5916 -21.3811 -21.3811 -13.1712 -13.1712 -12.9550 -12.9550 -12.7115 -12.7115 -12.5439 -12.5439 7.4029 7.4029 12.1764 12.1764 13.1859 13.1859 14.4409 14.4409 16.1005 16.1005 16.4063 16.4063 16.8185 16.8185 17.0770 17.0770 20.3212 20.3212 21.2329 21.2329 22.3000 22.3000 22.7540 22.7540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1890 0.5504 ( 1494 PWs) bands (ev): -48.5694 -48.5694 -48.5276 -48.5276 -21.5622 -21.5622 -21.4485 -21.4485 -13.1242 -13.1242 -12.9371 -12.9371 -12.8380 -12.8380 -12.6500 -12.6500 8.4042 8.4042 11.0444 11.0444 13.6203 13.6203 14.8439 14.8439 15.6258 15.6258 15.8621 15.8621 16.2422 16.2422 16.7144 16.7144 21.6083 21.6083 22.2398 22.2398 22.9390 22.9390 23.3290 23.3290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1890-0.7339 ( 1498 PWs) bands (ev): -48.5464 -48.5464 -48.5464 -48.5464 -21.5141 -21.5141 -21.5125 -21.5125 -13.0769 -13.0769 -13.0015 -13.0015 -12.8114 -12.8114 -12.7273 -12.7273 9.6168 9.6168 9.6696 9.6696 14.5213 14.5213 14.5694 14.5694 15.2709 15.2709 15.3170 15.3170 16.4544 16.4544 16.4787 16.4787 22.8308 22.8308 22.8323 22.8323 23.2765 23.2765 23.3695 23.3695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3780-0.0000 ( 1485 PWs) bands (ev): -48.6008 -48.6008 -48.5147 -48.5147 -21.5920 -21.5920 -21.3586 -21.3586 -13.2126 -13.2126 -12.9655 -12.9655 -12.6688 -12.6688 -12.4163 -12.4163 7.2359 7.2359 11.8564 11.8564 12.9664 12.9664 15.3955 15.3955 15.4627 15.4627 16.7947 16.7947 18.2409 18.2409 18.4691 18.4691 19.2954 19.2954 19.7886 19.7886 20.6348 20.6348 22.4759 22.4759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3780 0.1835 ( 1496 PWs) bands (ev): -48.5954 -48.5954 -48.5159 -48.5159 -21.5906 -21.5906 -21.3750 -21.3750 -13.2020 -13.2020 -12.9682 -12.9682 -12.7085 -12.7085 -12.4559 -12.4559 7.4268 7.4268 12.0797 12.0797 13.1299 13.1299 14.5784 14.5784 15.5858 15.5858 16.5612 16.5612 17.6363 17.6363 18.2016 18.2016 19.3530 19.3530 20.4654 20.4654 21.5344 21.5344 22.7242 22.7242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3780 0.3669 ( 1484 PWs) bands (ev): -48.5808 -48.5808 -48.5200 -48.5200 -21.5829 -21.5829 -21.4182 -21.4182 -13.1838 -13.1838 -12.9517 -12.9517 -12.8186 -12.8186 -12.5468 -12.5468 7.9573 7.9573 12.1667 12.1667 13.2257 13.2257 14.0687 14.0687 15.7749 15.7749 16.0663 16.0663 16.7534 16.7534 17.2164 17.2164 20.5237 20.5237 21.5648 21.5648 22.2871 22.2871 23.1206 23.1206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3780 0.5504 ( 1494 PWs) bands (ev): -48.5617 -48.5617 -48.5287 -48.5287 -21.5636 -21.5636 -21.4745 -21.4745 -13.1647 -13.1647 -12.9651 -12.9651 -12.8823 -12.8823 -12.6496 -12.6496 8.7513 8.7513 10.9869 10.9869 13.8873 13.8873 14.6034 14.6034 15.2157 15.2157 15.7093 15.7093 16.4018 16.4018 16.7749 16.7749 21.7128 21.7128 22.5741 22.5741 22.9039 22.9039 23.2719 23.2719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3780-0.7339 ( 1500 PWs) bands (ev): -48.5431 -48.5431 -48.5431 -48.5431 -21.5280 -21.5280 -21.5257 -21.5257 -13.1350 -13.1350 -13.0495 -13.0495 -12.8199 -12.8199 -12.7223 -12.7223 9.7370 9.7370 9.8002 9.8002 14.4692 14.4692 14.6635 14.6635 15.1348 15.1348 15.2875 15.2875 16.4661 16.4661 16.5335 16.5335 22.4498 22.4498 22.5177 22.5177 23.5057 23.5057 23.6033 23.6033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5670-0.0000 ( 1504 PWs) bands (ev): -48.5815 -48.5815 -48.5278 -48.5278 -21.5634 -21.5634 -21.4185 -21.4185 -13.1940 -13.1940 -13.0178 -13.0178 -12.7146 -12.7146 -12.4628 -12.4628 8.0561 8.0561 11.5113 11.5113 13.5141 13.5141 14.9067 14.9067 14.9824 14.9824 16.5406 16.5406 17.8502 17.8502 18.1901 18.1901 19.8118 19.8118 19.9164 19.9164 21.4210 21.4210 22.4629 22.4629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5670 0.1835 ( 1490 PWs) bands (ev): -48.5772 -48.5772 -48.5276 -48.5276 -21.5648 -21.5648 -21.4309 -21.4309 -13.2001 -13.2001 -13.0013 -13.0013 -12.7624 -12.7624 -12.4930 -12.4930 8.1840 8.1840 11.7551 11.7551 13.5189 13.5189 14.3333 14.3333 15.2889 15.2889 16.1426 16.1426 17.3758 17.3758 17.8505 17.8505 20.3057 20.3057 20.4285 20.4285 21.8458 21.8458 22.6467 22.6468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5670 0.3669 ( 1487 PWs) bands (ev): -48.5661 -48.5661 -48.5282 -48.5282 -21.5663 -21.5663 -21.4639 -21.4639 -13.2124 -13.2124 -12.9627 -12.9627 -12.8730 -12.8730 -12.5685 -12.5685 8.5503 8.5503 11.8842 11.8842 13.1231 13.1231 14.5669 14.5669 15.1931 15.1931 15.7178 15.7178 16.7423 16.7423 17.2037 17.2037 21.1770 21.1770 21.4601 21.4601 22.5785 22.5785 23.0295 23.0295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5670 0.5504 ( 1494 PWs) bands (ev): -48.5522 -48.5522 -48.5317 -48.5317 -21.5605 -21.5605 -21.5052 -21.5052 -13.2084 -13.2084 -13.0427 -13.0427 -12.8582 -12.8582 -12.6617 -12.6617 9.1314 9.1314 10.9179 10.9179 13.6983 13.6983 14.5376 14.5376 14.8696 14.8696 15.5600 15.5600 16.7812 16.7812 16.9856 16.9856 21.9379 21.9379 22.7401 22.7401 22.9427 22.9427 23.4998 23.4998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5670-0.7339 ( 1480 PWs) bands (ev): -48.5397 -48.5397 -48.5397 -48.5397 -21.5409 -21.5409 -21.5393 -21.5393 -13.1763 -13.1763 -13.1288 -13.1288 -12.7915 -12.7915 -12.7357 -12.7357 9.9059 9.9059 9.9427 9.9427 14.0792 14.0792 14.1997 14.1997 15.1246 15.1246 15.2073 15.2073 16.9755 16.9755 17.0229 17.0229 22.5464 22.5464 22.6126 22.6126 23.7291 23.7291 23.7995 23.7995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7560 0.0000 ( 1494 PWs) bands (ev): -48.5690 -48.5690 -48.5375 -48.5375 -21.5407 -21.5407 -21.4538 -21.4538 -13.1829 -13.1829 -13.0554 -13.0554 -12.7097 -12.7097 -12.4911 -12.4911 8.4044 8.4044 11.4385 11.4385 13.9362 13.9362 14.6916 14.6916 14.7051 14.7051 16.1073 16.1073 17.6611 17.6611 17.9989 17.9989 20.0266 20.0266 20.8342 20.8342 21.9066 21.9066 22.0743 22.0743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7560 0.1835 ( 1488 PWs) bands (ev): -48.5656 -48.5656 -48.5364 -48.5364 -21.5441 -21.5441 -21.4641 -21.4641 -13.2006 -13.2006 -13.0286 -13.0286 -12.7605 -12.7605 -12.5163 -12.5163 8.5070 8.5070 11.6443 11.6443 13.7848 13.7848 14.2873 14.2873 15.1741 15.1741 15.7065 15.7065 17.3302 17.3302 17.6505 17.6505 20.3274 20.3274 21.2126 21.2126 22.1150 22.1150 22.6678 22.6678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7560 0.3669 ( 1492 PWs) bands (ev): -48.5570 -48.5570 -48.5346 -48.5346 -21.5517 -21.5517 -21.4907 -21.4907 -13.2263 -13.2263 -12.9935 -12.9935 -12.8609 -12.8609 -12.5831 -12.5831 8.8121 8.8121 11.6654 11.6654 13.3034 13.3034 14.7039 14.7039 15.0374 15.0374 15.4760 15.4760 16.7234 16.7234 17.1410 17.1410 21.2301 21.2301 22.1300 22.1300 22.4394 22.4394 23.1710 23.1710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7560 0.5504 ( 1486 PWs) bands (ev): -48.5466 -48.5466 -48.5344 -48.5344 -21.5549 -21.5549 -21.5221 -21.5221 -13.2265 -13.2265 -13.0765 -13.0765 -12.8418 -12.8418 -12.6702 -12.6702 9.3135 9.3135 10.8611 10.8611 13.6655 13.6655 14.1966 14.1966 14.9720 14.9720 15.4925 15.4925 16.9821 16.9821 17.0617 17.0617 22.3494 22.3494 22.8667 22.8667 23.1046 23.1046 23.4530 23.4530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7560-0.7339 ( 1464 PWs) bands (ev): -48.5383 -48.5383 -48.5383 -48.5383 -21.5455 -21.5455 -21.5455 -21.5455 -13.1776 -13.1776 -13.1776 -13.1776 -12.7599 -12.7599 -12.7599 -12.7599 10.0045 10.0045 10.0045 10.0045 13.8880 13.8880 13.8880 13.8880 15.1521 15.1521 15.1521 15.1521 17.2719 17.2719 17.2719 17.2719 22.9345 22.9345 22.9345 22.9345 23.7608 23.7608 23.7608 23.7608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1418-0.0000 ( 1498 PWs) bands (ev): -48.6157 -48.6157 -48.5064 -48.5064 -21.6094 -21.6094 -21.3110 -21.3110 -13.2388 -13.2388 -12.9291 -12.9291 -12.5789 -12.5789 -12.3864 -12.3864 6.4891 6.4891 11.6501 11.6501 13.7809 13.7809 15.2622 15.2622 15.7593 15.7593 16.6103 16.6103 18.2309 18.2309 18.7948 18.7948 19.1200 19.1200 20.0376 20.0376 21.5928 21.5928 23.0615 23.0615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0307 0.0307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1418 0.1835 ( 1492 PWs) bands (ev): -48.6094 -48.6094 -48.5084 -48.5084 -21.6056 -21.6056 -21.3299 -21.3299 -13.2180 -13.2180 -12.9430 -12.9430 -12.6090 -12.6090 -12.4371 -12.4371 6.7298 6.7298 11.8690 11.8690 13.9153 13.9153 14.4793 14.4793 16.0246 16.0246 16.4561 16.4561 17.8717 17.8717 18.0360 18.0360 19.5333 19.5333 20.4333 20.4333 21.9418 21.9418 22.3933 22.3933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1418 0.3669 ( 1490 PWs) bands (ev): -48.5923 -48.5923 -48.5150 -48.5150 -21.5916 -21.5916 -21.3811 -21.3811 -13.1712 -13.1712 -12.9550 -12.9550 -12.7115 -12.7115 -12.5439 -12.5439 7.4029 7.4029 12.1764 12.1764 13.1859 13.1859 14.4409 14.4409 16.1005 16.1005 16.4063 16.4063 16.8185 16.8185 17.0770 17.0770 20.3212 20.3212 21.2329 21.2329 22.3000 22.3000 22.7540 22.7540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1418 0.5504 ( 1494 PWs) bands (ev): -48.5694 -48.5694 -48.5276 -48.5276 -21.5622 -21.5622 -21.4485 -21.4485 -13.1242 -13.1242 -12.9371 -12.9371 -12.8380 -12.8380 -12.6500 -12.6500 8.4042 8.4042 11.0444 11.0444 13.6203 13.6203 14.8439 14.8439 15.6258 15.6258 15.8621 15.8621 16.2422 16.2422 16.7144 16.7144 21.6083 21.6083 22.2398 22.2398 22.9390 22.9390 23.3290 23.3290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1418-0.7339 ( 1498 PWs) bands (ev): -48.5464 -48.5464 -48.5464 -48.5464 -21.5141 -21.5141 -21.5125 -21.5125 -13.0769 -13.0769 -13.0015 -13.0015 -12.8114 -12.8114 -12.7273 -12.7273 9.6168 9.6168 9.6696 9.6696 14.5213 14.5213 14.5694 14.5694 15.2709 15.2709 15.3170 15.3170 16.4544 16.4544 16.4787 16.4787 22.8308 22.8308 22.8323 22.8323 23.2765 23.2765 23.3695 23.3695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3308-0.0000 ( 1483 PWs) bands (ev): -48.6040 -48.6040 -48.5115 -48.5115 -21.6004 -21.6004 -21.3498 -21.3498 -13.2298 -13.2298 -12.9681 -12.9681 -12.6671 -12.6671 -12.3939 -12.3939 7.1468 7.1468 12.3314 12.3314 12.3619 12.3619 15.3995 15.3995 15.5706 15.5706 17.2283 17.2283 18.1951 18.1951 18.4645 18.4645 18.9243 18.9243 19.7953 19.7953 20.8254 20.8254 22.1311 22.1311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3308 0.1835 ( 1488 PWs) bands (ev): -48.5983 -48.5983 -48.5129 -48.5129 -21.5983 -21.5983 -21.3666 -21.3666 -13.2134 -13.2134 -12.9747 -12.9747 -12.7026 -12.7026 -12.4406 -12.4406 7.3418 7.3418 12.4587 12.4587 12.6286 12.6286 14.6294 14.6294 15.5924 15.5924 16.8982 16.8982 17.7071 17.7071 18.0008 18.0008 19.4102 19.4102 20.4125 20.4125 21.4664 21.4664 22.6518 22.6518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3308 0.3669 ( 1483 PWs) bands (ev): -48.5830 -48.5830 -48.5177 -48.5177 -21.5888 -21.5888 -21.4115 -21.4115 -13.1783 -13.1783 -12.9686 -12.9686 -12.8046 -12.8046 -12.5493 -12.5493 7.8821 7.8821 12.1730 12.1730 13.3703 13.3703 13.8298 13.8298 15.8521 15.8521 16.2213 16.2213 16.8789 16.8789 17.0132 17.0132 20.7716 20.7716 21.4291 21.4291 22.4518 22.4518 23.1067 23.1067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3308 0.5504 ( 1504 PWs) bands (ev): -48.5630 -48.5630 -48.5276 -48.5276 -21.5664 -21.5664 -21.4708 -21.4708 -13.1425 -13.1425 -12.9499 -12.9499 -12.9016 -12.9016 -12.6711 -12.6711 8.6864 8.6864 10.9387 10.9387 14.1352 14.1352 14.4099 14.4099 15.3825 15.3825 15.7447 15.7447 16.3105 16.3105 16.6641 16.6641 22.1116 22.1116 22.6573 22.6573 23.1060 23.1061 23.3955 23.3955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3308-0.7339 ( 1506 PWs) bands (ev): -48.5431 -48.5431 -48.5431 -48.5431 -21.5276 -21.5276 -21.5250 -21.5250 -13.0941 -13.0941 -13.0465 -13.0465 -12.8246 -12.8246 -12.7659 -12.7659 9.6887 9.6887 9.7352 9.7352 14.6227 14.6227 14.7692 14.7692 15.2484 15.2484 15.3018 15.3018 16.2750 16.2750 16.3672 16.3672 22.8972 22.8972 23.1020 23.1020 23.3751 23.3751 23.6169 23.6169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5198-0.0000 ( 1497 PWs) bands (ev): -48.5862 -48.5862 -48.5229 -48.5229 -21.5761 -21.5761 -21.4053 -21.4053 -13.2102 -13.2102 -13.0180 -13.0180 -12.7221 -12.7221 -12.4349 -12.4349 7.9959 7.9959 11.4636 11.4636 13.2941 13.2941 14.9301 14.9301 15.0424 15.0424 17.1419 17.1419 18.0643 18.0643 18.4700 18.4700 18.9247 18.9247 19.6890 19.6890 21.2948 21.2948 22.1197 22.1197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5198 0.1835 ( 1491 PWs) bands (ev): -48.5816 -48.5816 -48.5231 -48.5231 -21.5765 -21.5765 -21.4186 -21.4186 -13.2081 -13.2081 -13.0081 -13.0081 -12.7648 -12.7648 -12.4732 -12.4732 8.1181 8.1181 11.7760 11.7760 13.1991 13.1991 14.3499 14.3499 15.3553 15.3553 16.6491 16.6491 17.5213 17.5213 17.8651 17.8651 19.9384 19.9384 20.2603 20.2603 21.6789 21.6789 22.6382 22.6382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5198 0.3669 ( 1483 PWs) bands (ev): -48.5695 -48.5695 -48.5247 -48.5247 -21.5750 -21.5750 -21.4543 -21.4543 -13.2055 -13.2055 -12.9733 -12.9733 -12.8717 -12.8717 -12.5661 -12.5661 8.4693 8.4693 12.0535 12.0535 12.7571 12.7571 14.4087 14.4087 15.5883 15.5883 15.9071 15.9071 16.7737 16.7737 17.1999 17.1999 21.2848 21.2848 21.4403 21.4403 22.4123 22.4123 23.1959 23.1959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5198 0.5504 ( 1491 PWs) bands (ev): -48.5541 -48.5541 -48.5298 -48.5298 -21.5648 -21.5648 -21.4997 -21.4997 -13.1917 -13.1917 -13.0229 -13.0229 -12.8831 -12.8831 -12.6759 -12.6759 9.0350 9.0350 10.8655 10.8655 13.7705 13.7705 14.4775 14.4775 15.1849 15.1849 15.5888 15.5888 16.7293 16.7293 16.9148 16.9148 22.5186 22.5186 22.7120 22.7120 22.9977 22.9977 23.2453 23.2453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5198-0.7339 ( 1482 PWs) bands (ev): -48.5397 -48.5397 -48.5397 -48.5397 -21.5408 -21.5408 -21.5382 -21.5382 -13.1559 -13.1559 -13.1078 -13.1078 -12.8074 -12.8074 -12.7652 -12.7652 9.8264 9.8264 9.8302 9.8302 14.3397 14.3397 14.3865 14.3865 15.1951 15.1951 15.2411 15.2411 16.8119 16.8119 16.8362 16.8362 22.9055 22.9055 23.0567 23.0567 23.5813 23.5813 23.7451 23.7451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7088-0.0000 ( 1491 PWs) bands (ev): -48.5690 -48.5690 -48.5374 -48.5374 -21.5407 -21.5407 -21.4537 -21.4537 -13.1827 -13.1827 -13.0549 -13.0549 -12.7116 -12.7116 -12.4899 -12.4899 8.4045 8.4045 11.4622 11.4622 13.9016 13.9016 14.5043 14.5043 14.6821 14.6821 16.4599 16.4599 17.8467 17.8467 18.1115 18.1115 19.5720 19.5720 20.1003 20.1003 22.0272 22.0272 22.7970 22.7970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7088 0.1835 ( 1490 PWs) bands (ev): -48.5656 -48.5656 -48.5364 -48.5364 -21.5442 -21.5442 -21.4641 -21.4641 -13.1990 -13.1990 -13.0318 -13.0318 -12.7583 -12.7583 -12.5169 -12.5169 8.5062 8.5062 11.7070 11.7070 13.5145 13.5145 14.3993 14.3993 15.0232 15.0232 16.0546 16.0546 17.4580 17.4580 17.6790 17.6790 19.8514 19.8514 20.9852 20.9852 22.0898 22.0898 23.0182 23.0182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7088 0.3669 ( 1484 PWs) bands (ev): -48.5570 -48.5570 -48.5346 -48.5346 -21.5516 -21.5516 -21.4906 -21.4906 -13.2256 -13.2256 -12.9972 -12.9972 -12.8562 -12.8562 -12.5842 -12.5842 8.8085 8.8085 11.8119 11.8119 12.9410 12.9410 14.7246 14.7246 15.2079 15.2079 15.6257 15.6257 16.6991 16.6991 17.1583 17.1583 20.9017 20.9017 22.1616 22.1616 22.4896 22.4896 23.1862 23.1862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7088 0.5504 ( 1473 PWs) bands (ev): -48.5465 -48.5465 -48.5344 -48.5344 -21.5549 -21.5549 -21.5218 -21.5218 -13.2363 -13.2363 -13.0512 -13.0512 -12.8652 -12.8652 -12.6616 -12.6616 9.3074 9.3074 10.9004 10.9004 13.4364 13.4364 14.2566 14.2566 15.1087 15.1087 15.5677 15.5677 16.9497 16.9497 17.0884 17.0884 22.1241 22.1241 22.8946 22.8946 23.1839 23.1839 23.4711 23.4711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7088-0.7339 ( 1484 PWs) bands (ev): -48.5383 -48.5383 -48.5383 -48.5383 -21.5465 -21.5465 -21.5451 -21.5451 -13.2305 -13.2305 -13.1054 -13.1054 -12.8343 -12.8343 -12.7057 -12.7057 9.9753 9.9753 10.0373 10.0373 13.8185 13.8185 13.8692 13.8692 15.1601 15.1601 15.2619 15.2619 17.2454 17.2454 17.3208 17.3208 22.8921 22.8921 22.9181 22.9181 23.6979 23.6979 23.7194 23.7194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6143 0.0000 ( 1489 PWs) bands (ev): -48.5725 -48.5725 -48.5367 -48.5367 -21.5396 -21.5396 -21.4424 -21.4424 -13.1690 -13.1690 -13.0167 -13.0167 -12.7020 -12.7020 -12.5062 -12.5062 8.1379 8.1379 11.7326 11.7326 13.4357 13.4357 14.7455 14.7455 15.2283 15.2283 16.0512 16.0512 17.7596 17.7596 18.0403 18.0403 19.8489 19.8489 20.8265 20.8265 21.6881 21.6881 22.1001 22.1001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6143 0.1835 ( 1492 PWs) bands (ev): -48.5690 -48.5690 -48.5359 -48.5359 -21.5431 -21.5431 -21.4534 -21.4534 -13.1857 -13.1857 -12.9982 -12.9982 -12.7506 -12.7506 -12.5261 -12.5261 8.2755 8.2755 11.9085 11.9085 13.5714 13.5714 14.2561 14.2561 15.3622 15.3622 15.7617 15.7617 17.2910 17.2910 17.8363 17.8363 20.0983 20.0983 20.8590 20.8590 22.1615 22.1615 22.4473 22.4473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6143 0.3669 ( 1484 PWs) bands (ev): -48.5598 -48.5598 -48.5345 -48.5345 -21.5499 -21.5499 -21.4813 -21.4813 -13.2185 -13.2185 -12.9712 -12.9712 -12.8504 -12.8504 -12.5763 -12.5763 8.6677 8.6677 11.8978 11.8978 13.3302 13.3302 14.2519 14.2519 15.1789 15.1789 15.6629 15.6629 16.8110 16.8110 17.1576 17.1576 20.5357 20.5357 21.6133 21.6133 22.6885 22.6885 23.1912 23.1912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6143 0.5504 ( 1482 PWs) bands (ev): -48.5487 -48.5487 -48.5350 -48.5350 -21.5520 -21.5520 -21.5150 -21.5150 -13.2417 -13.2417 -13.0317 -13.0317 -12.8600 -12.8600 -12.6330 -12.6330 9.2775 9.2775 11.0378 11.0378 13.4941 13.4941 13.9744 13.9744 15.1380 15.1380 15.6986 15.6986 16.8234 16.8234 17.0934 17.0934 21.1637 21.1637 22.5981 22.5981 22.8679 22.8679 23.6915 23.6915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6143-0.7339 ( 1482 PWs) bands (ev): -48.5397 -48.5397 -48.5397 -48.5397 -21.5411 -21.5411 -21.5409 -21.5409 -13.2459 -13.2459 -13.0812 -13.0812 -12.8382 -12.8382 -12.6616 -12.6616 10.0292 10.0292 10.1333 10.1333 13.6232 13.6232 13.7301 13.7301 15.2693 15.2693 15.4215 15.4215 17.1435 17.1435 17.2245 17.2245 21.9780 21.9780 22.0187 22.0187 23.6986 23.6986 23.7567 23.7567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4253 0.0000 ( 1489 PWs) bands (ev): -48.5921 -48.5921 -48.5236 -48.5236 -21.5678 -21.5678 -21.3837 -21.3837 -13.1665 -13.1665 -12.9575 -12.9575 -12.6751 -12.6751 -12.4743 -12.4743 7.4643 7.4643 11.5440 11.5440 13.5720 13.5720 15.1716 15.1716 15.4243 15.4243 16.1295 16.1295 18.0014 18.0014 18.5304 18.5304 19.7998 19.7998 20.1295 20.1295 20.9279 20.9279 22.2247 22.2247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4253 0.1835 ( 1494 PWs) bands (ev): -48.5873 -48.5873 -48.5241 -48.5241 -21.5685 -21.5685 -21.3983 -21.3983 -13.1714 -13.1714 -12.9538 -12.9538 -12.7202 -12.7202 -12.4963 -12.4963 7.6451 7.6451 11.7919 11.7919 13.7023 13.7023 14.4234 14.4234 15.5421 15.5421 16.0144 16.0144 17.5273 17.5273 18.2756 18.2756 19.5916 19.5916 20.5814 20.5814 21.7866 21.7866 22.3411 22.3411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4253 0.3669 ( 1491 PWs) bands (ev): -48.5746 -48.5746 -48.5262 -48.5262 -21.5667 -21.5667 -21.4366 -21.4366 -13.1903 -13.1903 -12.9385 -12.9385 -12.8247 -12.8247 -12.5475 -12.5475 8.1526 8.1526 12.1728 12.1728 13.0218 13.0218 14.3763 14.3763 15.4230 15.4230 16.0210 16.0210 16.6945 16.6945 17.4961 17.4961 20.1100 20.1100 21.4269 21.4269 22.0978 22.0978 22.9937 22.9937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4253 0.5504 ( 1494 PWs) bands (ev): -48.5583 -48.5583 -48.5321 -48.5321 -21.5555 -21.5555 -21.4853 -21.4853 -13.2083 -13.2083 -12.9993 -12.9993 -12.8397 -12.8397 -12.6074 -12.6074 8.9229 8.9229 11.1229 11.1229 13.4601 13.4601 14.4082 14.4082 15.2794 15.2794 15.8284 15.8284 16.5793 16.5793 17.0271 17.0271 20.6937 20.6937 22.0883 22.0883 22.7419 22.7419 23.0547 23.0547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4253-0.7339 ( 1494 PWs) bands (ev): -48.5430 -48.5430 -48.5430 -48.5430 -21.5289 -21.5289 -21.5276 -21.5276 -13.2090 -13.2090 -13.0562 -13.0562 -12.8093 -12.8093 -12.6419 -12.6419 9.8675 9.8675 9.9766 9.9766 13.9685 13.9685 14.0906 14.0906 15.3846 15.3846 15.5570 15.5570 16.7852 16.7852 16.8294 16.8294 21.3867 21.3867 21.4077 21.4077 23.5887 23.5887 23.6532 23.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2362 0.0000 ( 1488 PWs) bands (ev): -48.6091 -48.6091 -48.5131 -48.5131 -21.5907 -21.5907 -21.3303 -21.3303 -13.1906 -13.1906 -12.9236 -12.9236 -12.5916 -12.5916 -12.4380 -12.4380 6.7281 6.7281 11.3558 11.3558 14.0766 14.0766 15.3915 15.3915 15.6058 15.6058 16.1680 16.1680 17.8953 17.8953 19.0677 19.0677 19.5495 19.5495 20.3424 20.3424 21.0924 21.0924 22.7766 22.7767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5964 0.5964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2362 0.1835 ( 1492 PWs) bands (ev): -48.6033 -48.6033 -48.5146 -48.5146 -21.5886 -21.5886 -21.3481 -21.3481 -13.1823 -13.1823 -12.9324 -12.9324 -12.6337 -12.6337 -12.4666 -12.4666 6.9531 6.9531 11.6168 11.6168 13.9703 13.9703 14.7119 14.7119 15.8569 15.8569 16.1078 16.1078 18.1445 18.1445 18.2591 18.2591 19.1616 19.1616 20.6525 20.6525 21.6841 21.6841 22.5538 22.5539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2362 0.3669 ( 1495 PWs) bands (ev): -48.5877 -48.5877 -48.5198 -48.5198 -21.5793 -21.5793 -21.3955 -21.3955 -13.1726 -13.1726 -12.9360 -12.9360 -12.7462 -12.7462 -12.5271 -12.5271 7.5828 7.5828 12.2234 12.2234 12.7782 12.7782 14.8101 14.8101 15.8666 15.8666 16.2559 16.2559 16.9172 16.9172 17.5633 17.5633 19.9096 19.9096 20.9653 20.9653 22.0192 22.0192 22.7162 22.7162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2362 0.5504 ( 1499 PWs) bands (ev): -48.5669 -48.5669 -48.5301 -48.5301 -21.5564 -21.5564 -21.4572 -21.4572 -13.1637 -13.1637 -12.9796 -12.9796 -12.7973 -12.7973 -12.6016 -12.6016 8.5239 8.5239 11.0781 11.0781 13.3896 13.3896 14.9400 14.9400 15.6476 15.6476 15.9308 15.9308 16.3414 16.3414 16.9716 16.9716 20.8808 20.8808 21.6825 21.6825 22.4589 22.4589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2362-0.7339 ( 1502 PWs) bands (ev): -48.5464 -48.5464 -48.5464 -48.5464 -21.5156 -21.5156 -21.5144 -21.5144 -13.1404 -13.1404 -13.0517 -13.0517 -12.7566 -12.7566 -12.6581 -12.6581 9.6696 9.6696 9.7388 9.7388 14.3889 14.3889 14.4431 14.4431 15.4309 15.4309 15.5062 15.5062 16.5872 16.5872 16.6151 16.6151 21.5981 21.5981 21.6158 21.6158 23.1693 23.1693 23.1774 23.1774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0472-0.0000 ( 1491 PWs) bands (ev): -48.6176 -48.6176 -48.5072 -48.5072 -21.6052 -21.6052 -21.3029 -21.3029 -13.2253 -13.2253 -12.9096 -12.9096 -12.5421 -12.5421 -12.4067 -12.4067 6.3354 6.3354 11.3315 11.3315 14.7570 14.7570 15.4987 15.4987 15.5443 15.5443 15.8308 15.8308 17.6279 17.6279 19.3246 19.3246 19.8233 19.8233 20.6867 20.6867 21.6319 21.6319 22.2687 22.2687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0472 0.1835 ( 1498 PWs) bands (ev): -48.6113 -48.6113 -48.5092 -48.5092 -21.6015 -21.6015 -21.3226 -21.3226 -13.2082 -13.2082 -12.9233 -12.9233 -12.5762 -12.5762 -12.4503 -12.4503 6.5840 6.5840 11.5830 11.5830 14.1381 14.1381 15.3916 15.3916 15.5365 15.5365 16.1433 16.1433 17.6008 17.6008 18.6221 18.6221 19.7107 19.7107 20.5845 20.5845 21.8215 21.8215 22.3213 22.3213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0472 0.3669 ( 1490 PWs) bands (ev): -48.5942 -48.5942 -48.5159 -48.5159 -21.5875 -21.5875 -21.3746 -21.3746 -13.1724 -13.1724 -12.9360 -12.9360 -12.6912 -12.6912 -12.5313 -12.5313 7.2819 7.2819 12.1670 12.1670 12.8185 12.8185 15.1974 15.1974 15.9371 15.9371 16.3015 16.3015 17.2076 17.2076 17.2621 17.2621 20.0275 20.0275 20.7494 20.7494 22.0810 22.0810 22.4743 22.4743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0472 0.5504 ( 1487 PWs) bands (ev): -48.5710 -48.5710 -48.5287 -48.5287 -21.5580 -21.5580 -21.4429 -21.4429 -13.1342 -13.1342 -12.9571 -12.9571 -12.7852 -12.7852 -12.6207 -12.6207 8.3236 8.3236 11.0659 11.0659 13.3461 13.3461 15.1252 15.1252 15.5923 15.5923 16.0719 16.0719 16.3850 16.3850 16.8585 16.8585 21.2777 21.2777 21.4004 21.4004 22.8206 22.8206 23.0691 23.0691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0472-0.7339 ( 1500 PWs) bands (ev): -48.5477 -48.5477 -48.5477 -48.5477 -21.5087 -21.5087 -21.5087 -21.5087 -13.0618 -13.0618 -13.0618 -13.0618 -12.7205 -12.7205 -12.7205 -12.7205 9.6114 9.6114 9.6114 9.6114 14.4671 14.4671 14.4671 14.4671 15.3853 15.3853 15.3853 15.3853 16.6219 16.6219 16.6219 16.6219 22.2800 22.2800 22.2800 22.2800 22.9791 22.9791 22.9791 22.9791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2835-0.0000 ( 1485 PWs) bands (ev): -48.6008 -48.6008 -48.5147 -48.5147 -21.5920 -21.5920 -21.3586 -21.3586 -13.2126 -13.2126 -12.9655 -12.9655 -12.6688 -12.6688 -12.4163 -12.4163 7.2359 7.2359 11.8564 11.8564 12.9664 12.9664 15.3955 15.3955 15.4627 15.4627 16.7947 16.7947 18.2409 18.2409 18.4691 18.4691 19.2954 19.2954 19.7886 19.7886 20.6348 20.6348 22.4759 22.4759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2835 0.1835 ( 1496 PWs) bands (ev): -48.5954 -48.5954 -48.5159 -48.5159 -21.5906 -21.5906 -21.3750 -21.3750 -13.2020 -13.2020 -12.9682 -12.9682 -12.7085 -12.7085 -12.4559 -12.4559 7.4268 7.4268 12.0797 12.0797 13.1299 13.1299 14.5784 14.5784 15.5858 15.5858 16.5612 16.5612 17.6363 17.6363 18.2016 18.2016 19.3530 19.3530 20.4654 20.4654 21.5344 21.5344 22.7242 22.7242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2835 0.3669 ( 1484 PWs) bands (ev): -48.5808 -48.5808 -48.5200 -48.5200 -21.5829 -21.5829 -21.4182 -21.4182 -13.1838 -13.1838 -12.9517 -12.9517 -12.8186 -12.8186 -12.5468 -12.5468 7.9573 7.9573 12.1667 12.1667 13.2257 13.2257 14.0687 14.0687 15.7749 15.7749 16.0663 16.0663 16.7534 16.7534 17.2164 17.2164 20.5237 20.5237 21.5648 21.5648 22.2871 22.2871 23.1206 23.1206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2835 0.5504 ( 1494 PWs) bands (ev): -48.5617 -48.5617 -48.5287 -48.5287 -21.5636 -21.5636 -21.4745 -21.4745 -13.1647 -13.1647 -12.9651 -12.9651 -12.8823 -12.8823 -12.6496 -12.6496 8.7513 8.7513 10.9869 10.9869 13.8873 13.8873 14.6034 14.6034 15.2157 15.2157 15.7093 15.7093 16.4018 16.4018 16.7749 16.7749 21.7128 21.7128 22.5741 22.5741 22.9039 22.9039 23.2719 23.2719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2835-0.7339 ( 1500 PWs) bands (ev): -48.5431 -48.5431 -48.5431 -48.5431 -21.5280 -21.5280 -21.5257 -21.5257 -13.1350 -13.1350 -13.0495 -13.0495 -12.8199 -12.8199 -12.7223 -12.7223 9.7370 9.7370 9.8002 9.8002 14.4692 14.4692 14.6635 14.6635 15.1348 15.1348 15.2875 15.2875 16.4661 16.4661 16.5335 16.5335 22.4498 22.4498 22.5177 22.5177 23.5057 23.5057 23.6033 23.6033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4725-0.0000 ( 1497 PWs) bands (ev): -48.5862 -48.5862 -48.5229 -48.5229 -21.5761 -21.5761 -21.4053 -21.4053 -13.2102 -13.2102 -13.0180 -13.0180 -12.7221 -12.7221 -12.4349 -12.4349 7.9959 7.9959 11.4636 11.4636 13.2941 13.2941 14.9301 14.9301 15.0424 15.0424 17.1419 17.1419 18.0643 18.0643 18.4700 18.4700 18.9247 18.9247 19.6890 19.6890 21.2948 21.2948 22.1197 22.1197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4725 0.1835 ( 1491 PWs) bands (ev): -48.5816 -48.5816 -48.5231 -48.5231 -21.5765 -21.5765 -21.4186 -21.4186 -13.2081 -13.2081 -13.0081 -13.0081 -12.7648 -12.7648 -12.4732 -12.4732 8.1181 8.1181 11.7760 11.7760 13.1991 13.1991 14.3499 14.3499 15.3553 15.3553 16.6491 16.6491 17.5213 17.5213 17.8651 17.8651 19.9384 19.9384 20.2603 20.2603 21.6789 21.6789 22.6382 22.6382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4725 0.3669 ( 1483 PWs) bands (ev): -48.5695 -48.5695 -48.5247 -48.5247 -21.5750 -21.5750 -21.4543 -21.4543 -13.2055 -13.2055 -12.9733 -12.9733 -12.8717 -12.8717 -12.5661 -12.5661 8.4693 8.4693 12.0535 12.0535 12.7571 12.7571 14.4087 14.4087 15.5883 15.5883 15.9071 15.9071 16.7737 16.7737 17.1999 17.1999 21.2848 21.2848 21.4403 21.4403 22.4123 22.4123 23.1959 23.1959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4725 0.5504 ( 1491 PWs) bands (ev): -48.5541 -48.5541 -48.5298 -48.5298 -21.5648 -21.5648 -21.4997 -21.4997 -13.1917 -13.1917 -13.0229 -13.0229 -12.8831 -12.8831 -12.6759 -12.6759 9.0350 9.0350 10.8655 10.8655 13.7705 13.7705 14.4775 14.4775 15.1849 15.1849 15.5888 15.5888 16.7293 16.7293 16.9148 16.9148 22.5186 22.5186 22.7120 22.7120 22.9977 22.9977 23.2453 23.2453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4725-0.7339 ( 1482 PWs) bands (ev): -48.5397 -48.5397 -48.5397 -48.5397 -21.5408 -21.5408 -21.5382 -21.5382 -13.1559 -13.1559 -13.1078 -13.1078 -12.8074 -12.8074 -12.7652 -12.7652 9.8264 9.8264 9.8302 9.8302 14.3397 14.3397 14.3865 14.3865 15.1951 15.1951 15.2411 15.2411 16.8119 16.8119 16.8362 16.8362 22.9055 22.9055 23.0567 23.0567 23.5813 23.5813 23.7451 23.7451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6616-0.0000 ( 1497 PWs) bands (ev): -48.5690 -48.5690 -48.5375 -48.5375 -21.5407 -21.5407 -21.4538 -21.4538 -13.1825 -13.1825 -13.0545 -13.0545 -12.7136 -12.7136 -12.4887 -12.4887 8.4047 8.4047 11.4868 11.4868 13.8568 13.8568 14.3707 14.3707 14.6652 14.6652 16.7800 16.7800 18.1006 18.1006 18.4084 18.4084 18.9430 18.9430 19.5605 19.5605 22.0510 22.0510 22.8995 22.8995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6616 0.1835 ( 1485 PWs) bands (ev): -48.5656 -48.5656 -48.5364 -48.5364 -21.5440 -21.5440 -21.4641 -21.4641 -13.1973 -13.1973 -13.0349 -13.0349 -12.7561 -12.7561 -12.5175 -12.5175 8.5054 8.5054 11.7795 11.7795 13.3004 13.3004 14.4366 14.4366 14.9638 14.9638 16.3284 16.3284 17.6052 17.6052 17.7382 17.7382 19.3994 19.3994 20.7759 20.7759 22.0930 22.0930 23.0726 23.0726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6616 0.3669 ( 1487 PWs) bands (ev): -48.5570 -48.5570 -48.5346 -48.5346 -21.5517 -21.5517 -21.4906 -21.4906 -13.2251 -13.2251 -13.0008 -13.0008 -12.8520 -12.8520 -12.5855 -12.5855 8.8049 8.8049 12.0820 12.0820 12.5120 12.5120 14.6679 14.6679 15.4455 15.4455 15.7364 15.7364 16.6734 16.6734 17.1742 17.1742 20.6440 20.6440 22.1566 22.1566 22.4620 22.4620 23.2537 23.2537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6616 0.5504 ( 1480 PWs) bands (ev): -48.5466 -48.5466 -48.5345 -48.5345 -21.5550 -21.5550 -21.5219 -21.5219 -13.2447 -13.2447 -13.0223 -13.0223 -12.8931 -12.8931 -12.6545 -12.6545 9.3015 9.3015 10.9418 10.9418 13.2650 13.2650 14.2618 14.2618 15.2482 15.2482 15.6371 15.6371 16.9252 16.9252 17.1066 17.1066 21.9500 21.9500 22.9028 22.9028 23.2193 23.2193 23.4931 23.4931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6616-0.7339 ( 1484 PWs) bands (ev): -48.5383 -48.5383 -48.5383 -48.5383 -21.5468 -21.5468 -21.5448 -21.5448 -13.2494 -13.2494 -13.0594 -13.0594 -12.8811 -12.8811 -12.6861 -12.6861 9.9642 9.9642 10.0521 10.0521 13.7711 13.7711 13.8345 13.8345 15.1998 15.1998 15.3339 15.3339 17.2399 17.2399 17.3497 17.3497 22.8491 22.8491 22.8932 22.8932 23.6316 23.6316 23.6779 23.6779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8506-0.0000 ( 1492 PWs) bands (ev): -48.5609 -48.5609 -48.5483 -48.5483 -21.5086 -21.5086 -21.4738 -21.4738 -13.1499 -13.1499 -13.0155 -13.0155 -12.6904 -12.6904 -12.5419 -12.5419 8.1924 8.1924 12.1694 12.1694 12.9057 12.9057 14.6229 14.6229 15.4937 15.4937 16.0220 16.0220 17.5140 17.5140 18.4033 18.4033 19.4983 19.4983 20.7034 20.7034 21.6498 21.6498 22.2616 22.2616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8506 0.1835 ( 1490 PWs) bands (ev): -48.5583 -48.5583 -48.5466 -48.5466 -21.5144 -21.5144 -21.4825 -21.4825 -13.1724 -13.1724 -13.0019 -13.0019 -12.7330 -12.7330 -12.5556 -12.5556 8.3381 8.3381 12.3103 12.3103 13.0159 13.0159 14.2455 14.2455 15.4899 15.4899 15.8404 15.8404 17.1588 17.1588 18.1515 18.1515 19.3007 19.3007 21.2982 21.2982 21.9317 21.9317 22.6353 22.6353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8506 0.3669 ( 1488 PWs) bands (ev): -48.5516 -48.5516 -48.5427 -48.5427 -21.5282 -21.5282 -21.5040 -21.5040 -13.2207 -13.2207 -12.9863 -12.9863 -12.8232 -12.8232 -12.5861 -12.5861 8.7519 8.7519 12.1187 12.1187 13.0628 13.0628 13.9456 13.9456 15.5009 15.5009 15.7057 15.7057 16.9286 16.9286 17.1172 17.1172 19.8392 19.8392 21.9243 21.9243 22.6236 22.6236 23.1679 23.1679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8506 0.5504 ( 1473 PWs) bands (ev): -48.5442 -48.5442 -48.5394 -48.5394 -21.5404 -21.5404 -21.5274 -21.5274 -13.2668 -13.2668 -13.0071 -13.0071 -12.8791 -12.8791 -12.6103 -12.6103 9.3878 9.3878 11.1829 11.1829 13.1846 13.1846 13.6251 13.6251 15.4164 15.4164 15.9026 15.9026 16.8361 16.8361 17.1646 17.1646 20.5952 20.5952 22.3701 22.3701 22.9549 22.9549 23.6168 23.6168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8506-0.7339 ( 1482 PWs) bands (ev): -48.5397 -48.5397 -48.5397 -48.5397 -21.5420 -21.5420 -21.5412 -21.5412 -13.2860 -13.2860 -13.0308 -13.0308 -12.8880 -12.8880 -12.6183 -12.6183 10.1322 10.1322 10.2957 10.2957 13.2921 13.2921 13.3551 13.3551 15.4553 15.4553 15.6338 15.6338 17.2420 17.2420 17.3478 17.3478 21.5537 21.5537 21.5884 21.5884 23.5995 23.5995 23.6728 23.6728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4725 0.0000 ( 1493 PWs) bands (ev): -48.5801 -48.5801 -48.5357 -48.5357 -21.5340 -21.5340 -21.4185 -21.4185 -13.1138 -13.1138 -12.9432 -12.9432 -12.6882 -12.6882 -12.5383 -12.5383 7.7148 7.7148 11.4122 11.4122 13.7862 13.7862 14.9589 14.9589 15.3607 15.3607 16.1001 16.1001 17.2360 17.2360 18.9785 18.9785 20.1003 20.1003 20.8633 20.8633 21.3530 21.3530 21.5140 21.5140 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4725 0.1835 ( 1492 PWs) bands (ev): -48.5762 -48.5762 -48.5352 -48.5352 -21.5374 -21.5374 -21.4305 -21.4305 -13.1345 -13.1345 -12.9450 -12.9450 -12.7240 -12.7240 -12.5450 -12.5450 7.8860 7.8860 11.6702 11.6702 13.9454 13.9454 14.2009 14.2009 15.4338 15.4338 16.0701 16.0701 17.0555 17.0555 18.5343 18.5343 20.0139 20.0139 20.4360 20.4360 21.6737 21.6737 22.4165 22.4166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4725 0.3669 ( 1495 PWs) bands (ev): -48.5662 -48.5662 -48.5348 -48.5348 -21.5435 -21.5435 -21.4619 -21.4619 -13.1887 -13.1887 -12.9657 -12.9657 -12.7875 -12.7875 -12.5593 -12.5593 8.3723 8.3723 12.2087 12.2087 12.8820 12.8820 14.1242 14.1242 15.5176 15.5176 16.1485 16.1485 16.6884 16.6884 17.7569 17.7569 19.5046 19.5046 21.1374 21.1374 22.1457 22.1457 22.7897 22.7897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4725 0.5504 ( 1496 PWs) bands (ev): -48.5537 -48.5537 -48.5367 -48.5367 -21.5438 -21.5438 -21.4998 -21.4998 -13.2440 -13.2440 -13.0275 -13.0275 -12.8035 -12.8035 -12.5726 -12.5726 9.1221 9.1221 11.2999 11.2999 13.0652 13.0652 13.8478 13.8478 15.7127 15.7127 16.0813 16.0813 16.8213 16.8213 17.2701 17.2701 19.6272 19.6272 21.3850 21.3850 22.5190 22.5190 23.1650 23.1650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4725-0.7339 ( 1474 PWs) bands (ev): -48.5429 -48.5429 -48.5429 -48.5429 -21.5296 -21.5296 -21.5293 -21.5293 -13.2660 -13.2660 -13.0623 -13.0623 -12.7990 -12.7990 -12.5782 -12.5782 10.0241 10.0241 10.1921 10.1921 13.4628 13.4628 13.5134 13.5134 15.7821 15.7821 15.9947 15.9947 17.0740 17.0740 17.0886 17.0886 20.3682 20.3682 20.3804 20.3804 23.4365 23.4365 23.5179 23.5179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2835 0.0000 ( 1483 PWs) bands (ev): -48.5977 -48.5977 -48.5245 -48.5245 -21.5582 -21.5582 -21.3639 -21.3639 -13.1070 -13.1070 -12.9109 -12.9109 -12.6352 -12.6352 -12.5060 -12.5060 7.1226 7.1226 10.9402 10.9402 14.4912 14.4912 15.3360 15.3360 15.5131 15.5131 15.6755 15.6755 17.5160 17.5160 19.4875 19.4875 20.0697 20.0697 20.6811 20.6811 21.1211 21.1211 22.2677 22.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2835 0.1835 ( 1497 PWs) bands (ev): -48.5928 -48.5928 -48.5252 -48.5252 -21.5591 -21.5591 -21.3795 -21.3795 -13.1207 -13.1207 -12.9194 -12.9194 -12.6768 -12.6768 -12.5094 -12.5094 7.3205 7.3205 11.2266 11.2266 14.1076 14.1076 14.9273 14.9273 15.5340 15.5340 15.8523 15.8523 17.9871 17.9871 18.6948 18.6948 19.3284 19.3284 20.7954 20.7954 21.3471 21.3471 22.6035 22.6035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2835 0.3669 ( 1496 PWs) bands (ev): -48.5796 -48.5796 -48.5279 -48.5279 -21.5574 -21.5574 -21.4203 -21.4203 -13.1617 -13.1617 -12.9542 -12.9542 -12.7403 -12.7403 -12.5257 -12.5257 7.8767 7.8767 11.9831 11.9831 12.6404 12.6404 15.0996 15.0996 15.6497 15.6497 16.1749 16.1749 17.0762 17.0762 18.1671 18.1671 19.3451 19.3451 20.8624 20.8624 21.4808 21.4808 22.1844 22.1845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2835 0.5504 ( 1499 PWs) bands (ev): -48.5625 -48.5625 -48.5345 -48.5345 -21.5459 -21.5459 -21.4718 -21.4718 -13.1995 -13.1995 -13.0450 -13.0450 -12.7289 -12.7289 -12.5583 -12.5583 8.7189 8.7189 11.1009 11.1009 13.0939 13.0939 14.7975 14.7975 15.8667 15.8667 16.2214 16.2214 16.5514 16.5514 17.4562 17.4562 19.6647 19.6647 21.0085 21.0085 21.7376 21.7376 22.3795 22.3795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2835-0.7339 ( 1490 PWs) bands (ev): -48.5463 -48.5463 -48.5463 -48.5463 -21.5173 -21.5173 -21.5167 -21.5167 -13.2069 -13.2069 -13.1003 -13.1003 -12.7010 -12.7010 -12.5833 -12.5833 9.7538 9.7538 9.8487 9.8487 14.0998 14.0998 14.1397 14.1397 15.8024 15.8024 15.9103 15.9103 16.9675 16.9675 16.9962 16.9962 20.1586 20.1586 20.1949 20.1949 22.4365 22.4365 22.4967 22.4968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0945-0.0000 ( 1483 PWs) bands (ev): -48.6081 -48.6081 -48.5167 -48.5167 -21.5778 -21.5778 -21.3314 -21.3314 -13.1481 -13.1481 -12.9017 -12.9017 -12.5741 -12.5741 -12.4756 -12.4756 6.7034 6.7034 10.9633 10.9633 14.7322 14.7322 15.5231 15.5231 15.5536 15.5536 15.7594 15.7594 17.3850 17.3850 19.6958 19.6958 20.1139 20.1139 20.4852 20.4852 21.1588 21.1588 22.6393 22.6393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0945 0.1835 ( 1496 PWs) bands (ev): -48.6026 -48.6026 -48.5181 -48.5181 -21.5766 -21.5766 -21.3491 -21.3491 -13.1496 -13.1496 -12.9112 -12.9112 -12.6254 -12.6254 -12.4832 -12.4832 6.9259 6.9259 11.2438 11.2438 14.0571 14.0571 15.4852 15.4852 15.5785 15.5785 15.8607 15.8607 17.8908 17.8908 18.9770 18.9770 19.6828 19.6828 19.9728 19.9728 21.6073 21.6073 22.4307 22.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0945 0.3669 ( 1496 PWs) bands (ev): -48.5874 -48.5874 -48.5228 -48.5228 -21.5695 -21.5695 -21.3957 -21.3957 -13.1633 -13.1633 -12.9349 -12.9349 -12.7208 -12.7208 -12.5123 -12.5123 7.5496 7.5496 12.0011 12.0011 12.5884 12.5884 15.4510 15.4510 15.8386 15.8386 16.1545 16.1545 17.5423 17.5423 17.7974 17.7974 19.6923 19.6923 20.1671 20.1671 21.6282 21.6282 22.0093 22.0093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0945 0.5504 ( 1492 PWs) bands (ev): -48.5673 -48.5673 -48.5323 -48.5323 -21.5494 -21.5494 -21.4556 -21.4556 -13.1709 -13.1709 -13.0260 -13.0260 -12.7209 -12.7209 -12.5688 -12.5688 8.4831 8.4831 11.0243 11.0243 13.1643 13.1643 15.4445 15.4445 15.5476 15.5476 16.3379 16.3379 16.4607 16.4607 17.2302 17.2302 20.0983 20.0983 21.0576 21.0576 22.0638 22.0638 22.2378 22.2378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0945-0.7339 ( 1500 PWs) bands (ev): -48.5477 -48.5477 -48.5477 -48.5477 -21.5110 -21.5110 -21.5110 -21.5110 -13.1279 -13.1279 -13.1279 -13.1279 -12.6470 -12.6470 -12.6470 -12.6470 9.6548 9.6548 9.6548 9.6548 14.4315 14.4315 14.4315 14.4315 15.7180 15.7180 15.7180 15.7180 16.7561 16.7561 16.7561 16.7561 21.0145 21.0145 21.0145 21.0145 21.8970 21.8970 21.8970 21.8970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0945-0.0000 ( 1488 PWs) bands (ev): -48.6091 -48.6091 -48.5131 -48.5131 -21.5907 -21.5907 -21.3303 -21.3303 -13.1906 -13.1906 -12.9236 -12.9236 -12.5916 -12.5916 -12.4380 -12.4380 6.7281 6.7281 11.3558 11.3558 14.0766 14.0766 15.3915 15.3915 15.6058 15.6058 16.1680 16.1680 17.8953 17.8953 19.0677 19.0677 19.5495 19.5495 20.3424 20.3424 21.0924 21.0924 22.7766 22.9353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5964 0.5964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0945 0.1835 ( 1492 PWs) bands (ev): -48.6033 -48.6033 -48.5146 -48.5146 -21.5886 -21.5886 -21.3481 -21.3481 -13.1823 -13.1823 -12.9324 -12.9324 -12.6337 -12.6337 -12.4666 -12.4666 6.9531 6.9531 11.6168 11.6168 13.9703 13.9703 14.7119 14.7119 15.8569 15.8569 16.1078 16.1078 18.1445 18.1445 18.2591 18.2591 19.1616 19.1616 20.6525 20.6525 21.6841 21.6841 22.5538 22.5538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0945 0.3669 ( 1495 PWs) bands (ev): -48.5877 -48.5877 -48.5198 -48.5198 -21.5793 -21.5793 -21.3955 -21.3955 -13.1726 -13.1726 -12.9360 -12.9360 -12.7462 -12.7462 -12.5271 -12.5271 7.5828 7.5828 12.2234 12.2234 12.7782 12.7782 14.8101 14.8101 15.8666 15.8666 16.2559 16.2559 16.9172 16.9172 17.5633 17.5633 19.9096 19.9096 20.9653 20.9653 22.0192 22.0192 22.7162 22.7162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0945 0.5504 ( 1499 PWs) bands (ev): -48.5669 -48.5669 -48.5301 -48.5301 -21.5564 -21.5564 -21.4572 -21.4572 -13.1637 -13.1637 -12.9796 -12.9796 -12.7973 -12.7973 -12.6016 -12.6016 8.5239 8.5239 11.0781 11.0781 13.3896 13.3896 14.9400 14.9400 15.6476 15.6476 15.9308 15.9308 16.3414 16.3414 16.9716 16.9716 20.8808 20.8808 21.6825 21.6825 22.4589 22.4589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0945-0.7339 ( 1502 PWs) bands (ev): -48.5464 -48.5464 -48.5464 -48.5464 -21.5156 -21.5156 -21.5144 -21.5144 -13.1404 -13.1404 -13.0517 -13.0517 -12.7565 -12.7565 -12.6581 -12.6581 9.6696 9.6696 9.7388 9.7388 14.3889 14.3889 14.4431 14.4431 15.4309 15.4309 15.5062 15.5062 16.5872 16.5872 16.6151 16.6151 21.5981 21.5981 21.6158 21.6158 23.1693 23.1693 23.1774 23.1774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4253-0.0000 ( 1504 PWs) bands (ev): -48.5815 -48.5815 -48.5278 -48.5278 -21.5634 -21.5634 -21.4185 -21.4185 -13.1940 -13.1940 -13.0178 -13.0178 -12.7146 -12.7146 -12.4628 -12.4628 8.0561 8.0561 11.5113 11.5113 13.5141 13.5141 14.9067 14.9067 14.9824 14.9824 16.5406 16.5406 17.8502 17.8502 18.1901 18.1901 19.8118 19.8118 19.9164 19.9164 21.4210 21.4210 22.4629 22.4629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4253 0.1835 ( 1490 PWs) bands (ev): -48.5772 -48.5772 -48.5276 -48.5276 -21.5648 -21.5648 -21.4309 -21.4309 -13.2001 -13.2001 -13.0013 -13.0013 -12.7624 -12.7624 -12.4930 -12.4930 8.1840 8.1840 11.7551 11.7551 13.5189 13.5189 14.3333 14.3333 15.2889 15.2889 16.1426 16.1426 17.3758 17.3758 17.8505 17.8505 20.3057 20.3057 20.4285 20.4285 21.8458 21.8458 22.6467 22.6467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4253 0.3669 ( 1487 PWs) bands (ev): -48.5661 -48.5661 -48.5282 -48.5282 -21.5663 -21.5663 -21.4639 -21.4639 -13.2124 -13.2124 -12.9627 -12.9627 -12.8730 -12.8730 -12.5685 -12.5685 8.5503 8.5503 11.8842 11.8842 13.1231 13.1231 14.5669 14.5669 15.1931 15.1931 15.7178 15.7178 16.7423 16.7423 17.2037 17.2037 21.1770 21.1770 21.4601 21.4601 22.5785 22.5785 23.0295 23.0295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4253 0.5504 ( 1494 PWs) bands (ev): -48.5522 -48.5522 -48.5317 -48.5317 -21.5605 -21.5605 -21.5052 -21.5052 -13.2084 -13.2084 -13.0427 -13.0427 -12.8582 -12.8582 -12.6617 -12.6617 9.1314 9.1314 10.9179 10.9179 13.6983 13.6983 14.5376 14.5376 14.8696 14.8696 15.5600 15.5600 16.7812 16.7812 16.9856 16.9856 21.9379 21.9379 22.7401 22.7401 22.9427 22.9427 23.4998 23.4998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4253-0.7339 ( 1480 PWs) bands (ev): -48.5397 -48.5397 -48.5397 -48.5397 -21.5409 -21.5409 -21.5393 -21.5393 -13.1763 -13.1763 -13.1288 -13.1288 -12.7915 -12.7915 -12.7357 -12.7357 9.9059 9.9059 9.9427 9.9427 14.0792 14.0792 14.1997 14.1997 15.1246 15.1246 15.2073 15.2073 16.9755 16.9755 17.0229 17.0229 22.5464 22.5464 22.6126 22.6126 23.7291 23.7291 23.7995 23.7995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6143-0.0000 ( 1491 PWs) bands (ev): -48.5690 -48.5690 -48.5374 -48.5374 -21.5407 -21.5407 -21.4537 -21.4537 -13.1827 -13.1827 -13.0549 -13.0549 -12.7116 -12.7116 -12.4899 -12.4899 8.4045 8.4045 11.4622 11.4622 13.9016 13.9016 14.5043 14.5043 14.6821 14.6821 16.4599 16.4599 17.8467 17.8467 18.1115 18.1115 19.5720 19.5720 20.1003 20.1003 22.0272 22.0272 22.7970 22.7970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6143 0.1835 ( 1490 PWs) bands (ev): -48.5656 -48.5656 -48.5364 -48.5364 -21.5442 -21.5442 -21.4641 -21.4641 -13.1990 -13.1990 -13.0318 -13.0318 -12.7583 -12.7583 -12.5169 -12.5169 8.5062 8.5062 11.7070 11.7070 13.5145 13.5145 14.3993 14.3993 15.0232 15.0232 16.0546 16.0546 17.4580 17.4580 17.6790 17.6790 19.8514 19.8514 20.9852 20.9852 22.0898 22.0898 23.0182 23.0182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6143 0.3669 ( 1484 PWs) bands (ev): -48.5570 -48.5570 -48.5346 -48.5346 -21.5516 -21.5516 -21.4906 -21.4906 -13.2256 -13.2256 -12.9972 -12.9972 -12.8562 -12.8562 -12.5842 -12.5842 8.8085 8.8085 11.8119 11.8119 12.9410 12.9410 14.7246 14.7246 15.2079 15.2079 15.6257 15.6257 16.6991 16.6991 17.1583 17.1583 20.9017 20.9017 22.1616 22.1616 22.4896 22.4896 23.1862 23.1862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6143 0.5504 ( 1473 PWs) bands (ev): -48.5465 -48.5465 -48.5344 -48.5344 -21.5549 -21.5549 -21.5218 -21.5218 -13.2363 -13.2363 -13.0512 -13.0512 -12.8652 -12.8652 -12.6616 -12.6616 9.3074 9.3074 10.9004 10.9004 13.4364 13.4364 14.2566 14.2566 15.1087 15.1087 15.5677 15.5677 16.9497 16.9497 17.0884 17.0884 22.1241 22.1241 22.8946 22.8946 23.1839 23.1839 23.4711 23.4711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6143-0.7339 ( 1484 PWs) bands (ev): -48.5383 -48.5383 -48.5383 -48.5383 -21.5465 -21.5465 -21.5451 -21.5451 -13.2305 -13.2305 -13.1054 -13.1054 -12.8343 -12.8343 -12.7057 -12.7057 9.9753 9.9753 10.0373 10.0373 13.8185 13.8185 13.8692 13.8692 15.1601 15.1601 15.2619 15.2619 17.2454 17.2454 17.3208 17.3208 22.8921 22.8921 22.9181 22.9181 23.6979 23.6979 23.7194 23.7194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8033-0.0000 ( 1492 PWs) bands (ev): -48.5609 -48.5609 -48.5483 -48.5483 -21.5086 -21.5086 -21.4738 -21.4738 -13.1499 -13.1499 -13.0155 -13.0155 -12.6904 -12.6904 -12.5419 -12.5419 8.1924 8.1924 12.1694 12.1694 12.9057 12.9057 14.6229 14.6229 15.4937 15.4937 16.0220 16.0220 17.5140 17.5140 18.4033 18.4033 19.4983 19.4983 20.7034 20.7034 21.6498 21.6498 22.2616 22.2616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8033 0.1835 ( 1490 PWs) bands (ev): -48.5583 -48.5583 -48.5466 -48.5466 -21.5144 -21.5144 -21.4825 -21.4825 -13.1724 -13.1724 -13.0019 -13.0019 -12.7330 -12.7330 -12.5556 -12.5556 8.3381 8.3381 12.3103 12.3103 13.0159 13.0159 14.2455 14.2455 15.4899 15.4899 15.8404 15.8404 17.1588 17.1588 18.1515 18.1515 19.3007 19.3007 21.2982 21.2982 21.9317 21.9317 22.6353 22.6353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8033 0.3669 ( 1488 PWs) bands (ev): -48.5516 -48.5516 -48.5427 -48.5427 -21.5282 -21.5282 -21.5040 -21.5040 -13.2207 -13.2207 -12.9863 -12.9863 -12.8232 -12.8232 -12.5861 -12.5861 8.7519 8.7519 12.1187 12.1187 13.0628 13.0628 13.9456 13.9456 15.5009 15.5009 15.7057 15.7057 16.9286 16.9286 17.1172 17.1172 19.8392 19.8392 21.9243 21.9243 22.6236 22.6236 23.1679 23.1679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8033 0.5504 ( 1473 PWs) bands (ev): -48.5442 -48.5442 -48.5394 -48.5394 -21.5404 -21.5404 -21.5274 -21.5274 -13.2668 -13.2668 -13.0071 -13.0071 -12.8791 -12.8791 -12.6103 -12.6103 9.3878 9.3878 11.1829 11.1829 13.1846 13.1846 13.6251 13.6251 15.4164 15.4164 15.9026 15.9026 16.8361 16.8361 17.1646 17.1646 20.5952 20.5952 22.3701 22.3701 22.9549 22.9549 23.6168 23.6168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8033-0.7339 ( 1482 PWs) bands (ev): -48.5397 -48.5397 -48.5397 -48.5397 -21.5420 -21.5420 -21.5412 -21.5412 -13.2860 -13.2860 -13.0308 -13.0308 -12.8880 -12.8880 -12.6183 -12.6183 10.1322 10.1322 10.2957 10.2957 13.2921 13.2921 13.3551 13.3551 15.4553 15.4553 15.6338 15.6338 17.2420 17.2420 17.3478 17.3478 21.5537 21.5537 21.5884 21.5884 23.5995 23.5995 23.6728 23.6728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9923-0.0000 ( 1504 PWs) bands (ev): -48.5725 -48.5725 -48.5435 -48.5435 -21.5115 -21.5115 -21.4416 -21.4416 -13.0903 -13.0903 -12.9322 -12.9322 -12.6999 -12.6999 -12.5658 -12.5658 7.8262 7.8262 11.3926 11.3926 13.6917 13.6917 14.8803 14.8803 15.4492 15.4492 16.4714 16.4714 16.6267 16.6267 19.2585 19.2585 20.2006 20.2006 21.0183 21.0183 21.2437 21.2437 21.5466 21.5466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9923 0.1835 ( 1494 PWs) bands (ev): -48.5691 -48.5691 -48.5423 -48.5423 -21.5164 -21.5164 -21.4520 -21.4520 -13.1163 -13.1163 -12.9452 -12.9452 -12.7199 -12.7199 -12.5701 -12.5701 7.9938 7.9938 11.6525 11.6525 13.8182 13.8182 14.1756 14.1756 15.5005 15.5005 16.4457 16.4457 16.5233 16.5233 18.9858 18.9858 19.4457 19.4457 20.9340 20.9340 21.3576 21.3576 22.4974 22.4975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.9923 0.3669 ( 1498 PWs) bands (ev): -48.5608 -48.5608 -48.5402 -48.5402 -21.5278 -21.5278 -21.4786 -21.4786 -13.1855 -13.1855 -12.9831 -12.9831 -12.7639 -12.7639 -12.5687 -12.5687 8.4725 8.4725 12.2294 12.2294 12.8530 12.8530 13.8713 13.8713 15.6875 15.6875 16.2683 16.2683 16.6364 16.6364 18.0369 18.0369 18.9362 18.9362 21.4809 21.4809 21.7296 21.7296 22.6504 22.6504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9923 0.5504 ( 1487 PWs) bands (ev): -48.5507 -48.5507 -48.5396 -48.5396 -21.5355 -21.5355 -21.5090 -21.5090 -13.2572 -13.2572 -13.0377 -13.0377 -12.7897 -12.7897 -12.5597 -12.5597 9.2157 9.2157 11.3924 11.3924 12.9075 12.9075 13.5855 13.5855 15.9157 15.9157 16.2201 16.2201 17.0182 17.0182 17.3666 17.3666 19.0946 19.0946 21.0774 21.0774 22.4958 22.4958 23.0031 23.0031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1697 0.1697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.9923-0.7339 ( 1482 PWs) bands (ev): -48.5430 -48.5430 -48.5430 -48.5430 -21.5303 -21.5303 -21.5302 -21.5302 -13.2870 -13.2870 -13.0650 -13.0650 -12.7950 -12.7950 -12.5549 -12.5549 10.0998 10.0998 10.2990 10.2990 13.2537 13.2537 13.2713 13.2713 15.9828 15.9828 16.2289 16.2289 17.2035 17.2035 17.2136 17.2136 19.9168 19.9168 19.9265 19.9265 23.3095 23.3095 23.3852 23.3852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3307 0.0000 ( 1510 PWs) bands (ev): -48.5869 -48.5869 -48.5356 -48.5356 -21.5261 -21.5261 -21.3975 -21.3975 -13.0300 -13.0300 -12.8806 -12.8806 -12.7234 -12.7234 -12.5372 -12.5372 7.4658 7.4658 10.6055 10.6055 14.7184 14.7184 15.0661 15.0661 15.3471 15.3471 15.8980 15.8980 17.0411 17.0411 19.9602 19.9602 20.4401 20.4401 20.8564 20.8564 21.4640 21.4640 21.7671 21.7671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3307 0.1835 ( 1498 PWs) bands (ev): -48.5827 -48.5827 -48.5353 -48.5353 -21.5293 -21.5293 -21.4104 -21.4104 -13.0605 -13.0605 -12.9177 -12.9177 -12.7153 -12.7153 -12.5404 -12.5404 7.6375 7.6375 10.9005 10.9005 14.2435 14.2435 14.9016 14.9016 15.2608 15.2608 15.9829 15.9829 17.5339 17.5339 19.3022 19.3022 19.8386 19.8386 20.5433 20.5433 20.8771 20.8771 22.5660 22.5660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3307 0.3669 ( 1495 PWs) bands (ev): -48.5719 -48.5719 -48.5356 -48.5356 -21.5351 -21.5351 -21.4446 -21.4446 -13.1402 -13.1402 -12.9990 -12.9990 -12.7029 -12.7029 -12.5399 -12.5399 8.1263 8.1263 11.6201 11.6201 12.7786 12.7786 14.9301 14.9301 15.7431 15.7431 16.3055 16.3055 17.1250 17.1250 18.5324 18.5324 19.2886 19.2886 20.4462 20.4462 20.9973 20.9973 21.8057 21.8057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3307 0.5504 ( 1493 PWs) bands (ev): -48.5583 -48.5583 -48.5386 -48.5386 -21.5346 -21.5346 -21.4857 -21.4857 -13.2164 -13.2164 -13.0881 -13.0881 -12.6814 -12.6814 -12.5381 -12.5381 8.8831 8.8831 11.0787 11.0787 12.9341 12.9341 14.5478 14.5478 16.1297 16.1297 16.4660 16.4660 17.0309 17.0309 17.9543 17.9543 18.6541 18.6541 20.2010 20.2010 21.0828 21.0828 22.3902 22.3902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3307-0.7339 ( 1496 PWs) bands (ev): -48.5463 -48.5463 -48.5463 -48.5463 -21.5187 -21.5187 -21.5186 -21.5186 -13.2457 -13.2457 -13.1278 -13.1278 -12.6690 -12.6690 -12.5388 -12.5388 9.8215 9.8215 9.9368 9.9368 13.8656 13.8656 13.8890 13.8890 16.1370 16.1370 16.2668 16.2668 17.6132 17.6132 17.6907 17.6907 18.8549 18.8549 18.9529 18.9529 21.8597 21.8597 21.9261 21.9261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1417-0.0000 ( 1486 PWs) bands (ev): -48.5960 -48.5960 -48.5290 -48.5290 -21.5422 -21.5422 -21.3682 -21.3682 -13.0425 -13.0425 -12.8829 -12.8829 -12.6766 -12.6766 -12.5138 -12.5138 7.1634 7.1634 10.4926 10.4926 14.9369 14.9369 15.2702 15.2702 15.5517 15.5517 15.6030 15.6030 17.2105 17.2105 20.1250 20.1250 20.1831 20.1831 20.7403 20.7403 21.3831 21.3831 22.5359 22.5359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1417 0.1835 ( 1493 PWs) bands (ev): -48.5914 -48.5914 -48.5294 -48.5294 -21.5439 -21.5439 -21.3834 -21.3834 -13.0692 -13.0692 -12.9061 -12.9061 -12.6913 -12.6913 -12.5139 -12.5139 7.3498 7.3498 10.7852 10.7852 14.1883 14.1883 15.3055 15.3055 15.5680 15.5680 15.6534 15.6534 18.2423 18.2423 19.2124 19.2124 19.5347 19.5347 19.9456 19.9456 21.4332 21.4332 22.8653 22.8653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1417 0.3669 ( 1497 PWs) bands (ev): -48.5789 -48.5789 -48.5314 -48.5314 -21.5452 -21.5452 -21.4227 -21.4227 -13.1348 -13.1348 -12.9852 -12.9852 -12.6925 -12.6925 -12.5191 -12.5191 7.8750 7.8750 11.4890 11.4890 12.7578 12.7578 15.5270 15.5270 15.8237 15.8237 16.0632 16.0632 17.7794 17.7794 18.5297 18.5297 19.0722 19.0722 20.1647 20.1647 20.9672 20.9672 21.9157 21.9157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5152 0.5152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1417 0.5504 ( 1499 PWs) bands (ev): -48.5627 -48.5627 -48.5370 -48.5370 -21.5376 -21.5376 -21.4716 -21.4716 -13.1867 -13.1867 -13.0985 -13.0985 -12.6482 -12.6482 -12.5429 -12.5429 8.6743 8.6743 10.9188 10.9188 13.0545 13.0545 15.3073 15.3073 15.9481 15.9481 16.5424 16.5424 16.7503 16.7503 17.8555 17.8555 19.1033 19.1033 20.3822 20.3822 21.1902 21.1902 21.4249 21.4249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0975 0.0975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1417-0.7339 ( 1492 PWs) bands (ev): -48.5476 -48.5476 -48.5476 -48.5476 -21.5131 -21.5131 -21.5131 -21.5131 -13.1777 -13.1777 -13.1777 -13.1777 -12.5893 -12.5893 -12.5893 -12.5893 9.7044 9.7044 9.7044 9.7044 14.3072 14.3072 14.3072 14.3072 16.1623 16.1623 16.1623 16.1623 17.1516 17.1516 17.1516 17.1516 19.9292 19.9292 19.9292 19.9292 20.7308 20.7308 20.7308 20.7308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0473-0.0000 ( 1483 PWs) bands (ev): -48.5977 -48.5977 -48.5245 -48.5245 -21.5582 -21.5582 -21.3639 -21.3639 -13.1070 -13.1070 -12.9109 -12.9109 -12.6352 -12.6352 -12.5060 -12.5060 7.1226 7.1226 10.9402 10.9402 14.4912 14.4912 15.3360 15.3360 15.5131 15.5131 15.6755 15.6755 17.5160 17.5160 19.4875 19.4875 20.0697 20.0697 20.6811 20.6811 21.1211 21.1211 22.2677 22.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0473 0.1835 ( 1497 PWs) bands (ev): -48.5928 -48.5928 -48.5252 -48.5252 -21.5591 -21.5591 -21.3795 -21.3795 -13.1207 -13.1207 -12.9194 -12.9194 -12.6768 -12.6768 -12.5094 -12.5094 7.3205 7.3205 11.2266 11.2266 14.1076 14.1076 14.9273 14.9273 15.5340 15.5340 15.8523 15.8523 17.9871 17.9871 18.6948 18.6948 19.3284 19.3284 20.7954 20.7954 21.3471 21.3471 22.6035 22.6036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0473 0.3669 ( 1496 PWs) bands (ev): -48.5796 -48.5796 -48.5279 -48.5279 -21.5574 -21.5574 -21.4203 -21.4203 -13.1617 -13.1617 -12.9542 -12.9542 -12.7403 -12.7403 -12.5257 -12.5257 7.8767 7.8767 11.9831 11.9831 12.6404 12.6404 15.0996 15.0996 15.6497 15.6497 16.1749 16.1749 17.0762 17.0762 18.1671 18.1671 19.3451 19.3451 20.8624 20.8624 21.4808 21.4808 22.1844 22.1845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0473 0.5504 ( 1499 PWs) bands (ev): -48.5625 -48.5625 -48.5345 -48.5345 -21.5459 -21.5459 -21.4718 -21.4718 -13.1995 -13.1995 -13.0450 -13.0450 -12.7289 -12.7289 -12.5583 -12.5583 8.7189 8.7189 11.1009 11.1009 13.0939 13.0939 14.7975 14.7975 15.8667 15.8667 16.2214 16.2214 16.5514 16.5514 17.4562 17.4562 19.6647 19.6647 21.0085 21.0085 21.7376 21.7376 22.3795 22.3795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0473-0.7339 ( 1490 PWs) bands (ev): -48.5463 -48.5463 -48.5463 -48.5463 -21.5173 -21.5173 -21.5167 -21.5167 -13.2069 -13.2069 -13.1003 -13.1003 -12.7010 -12.7010 -12.5833 -12.5833 9.7538 9.7538 9.8487 9.8487 14.0998 14.0998 14.1397 14.1397 15.8024 15.8024 15.9103 15.9103 16.9675 16.9675 16.9962 16.9962 20.1586 20.1586 20.1949 20.1949 22.4365 22.4365 22.4967 22.4967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2363-0.0000 ( 1489 PWs) bands (ev): -48.5921 -48.5921 -48.5236 -48.5236 -21.5678 -21.5678 -21.3837 -21.3837 -13.1665 -13.1665 -12.9575 -12.9575 -12.6751 -12.6751 -12.4743 -12.4743 7.4643 7.4643 11.5440 11.5440 13.5720 13.5720 15.1716 15.1716 15.4243 15.4243 16.1295 16.1295 18.0014 18.0014 18.5304 18.5304 19.7998 19.7998 20.1295 20.1295 20.9279 20.9279 22.2247 22.2247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2363 0.1835 ( 1494 PWs) bands (ev): -48.5873 -48.5873 -48.5241 -48.5241 -21.5685 -21.5685 -21.3983 -21.3983 -13.1714 -13.1714 -12.9538 -12.9538 -12.7202 -12.7202 -12.4963 -12.4963 7.6451 7.6451 11.7919 11.7919 13.7023 13.7023 14.4234 14.4234 15.5421 15.5421 16.0144 16.0144 17.5273 17.5273 18.2756 18.2756 19.5916 19.5916 20.5814 20.5814 21.7866 21.7866 22.3411 22.3411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2363 0.3669 ( 1491 PWs) bands (ev): -48.5746 -48.5746 -48.5262 -48.5262 -21.5667 -21.5667 -21.4366 -21.4366 -13.1903 -13.1903 -12.9385 -12.9385 -12.8247 -12.8247 -12.5475 -12.5475 8.1526 8.1526 12.1728 12.1728 13.0218 13.0218 14.3763 14.3763 15.4230 15.4230 16.0210 16.0210 16.6945 16.6945 17.4961 17.4961 20.1100 20.1100 21.4269 21.4269 22.0978 22.0978 22.9937 22.9937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2363 0.5504 ( 1494 PWs) bands (ev): -48.5583 -48.5583 -48.5321 -48.5321 -21.5555 -21.5555 -21.4853 -21.4853 -13.2083 -13.2083 -12.9993 -12.9993 -12.8397 -12.8397 -12.6074 -12.6074 8.9229 8.9229 11.1229 11.1229 13.4601 13.4601 14.4082 14.4082 15.2794 15.2794 15.8284 15.8284 16.5793 16.5793 17.0271 17.0271 20.6937 20.6937 22.0883 22.0883 22.7419 22.7419 23.0547 23.0547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2363-0.7339 ( 1494 PWs) bands (ev): -48.5430 -48.5430 -48.5430 -48.5430 -21.5289 -21.5289 -21.5276 -21.5276 -13.2090 -13.2090 -13.0562 -13.0562 -12.8093 -12.8093 -12.6419 -12.6419 9.8675 9.8675 9.9766 9.9766 13.9685 13.9685 14.0906 14.0906 15.3846 15.3846 15.5570 15.5570 16.7852 16.7852 16.8294 16.8294 21.3867 21.3867 21.4077 21.4077 23.5887 23.5888 23.6532 23.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5671 0.0000 ( 1494 PWs) bands (ev): -48.5690 -48.5690 -48.5375 -48.5375 -21.5407 -21.5407 -21.4538 -21.4538 -13.1829 -13.1829 -13.0554 -13.0554 -12.7097 -12.7097 -12.4911 -12.4911 8.4044 8.4044 11.4385 11.4385 13.9362 13.9362 14.6916 14.6916 14.7051 14.7051 16.1073 16.1073 17.6611 17.6611 17.9989 17.9989 20.0266 20.0266 20.8342 20.8342 21.9066 21.9066 22.0743 22.0743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5671 0.1835 ( 1488 PWs) bands (ev): -48.5656 -48.5656 -48.5364 -48.5364 -21.5441 -21.5441 -21.4641 -21.4641 -13.2006 -13.2006 -13.0286 -13.0286 -12.7605 -12.7605 -12.5163 -12.5163 8.5070 8.5070 11.6443 11.6443 13.7848 13.7848 14.2873 14.2873 15.1741 15.1741 15.7065 15.7065 17.3302 17.3302 17.6505 17.6505 20.3274 20.3274 21.2126 21.2126 22.1150 22.1150 22.6678 22.6678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5671 0.3669 ( 1492 PWs) bands (ev): -48.5570 -48.5570 -48.5346 -48.5346 -21.5517 -21.5517 -21.4907 -21.4907 -13.2263 -13.2263 -12.9935 -12.9935 -12.8609 -12.8609 -12.5831 -12.5831 8.8121 8.8121 11.6654 11.6654 13.3034 13.3034 14.7039 14.7039 15.0374 15.0374 15.4760 15.4760 16.7234 16.7234 17.1410 17.1410 21.2301 21.2301 22.1300 22.1300 22.4394 22.4394 23.1710 23.1710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5671 0.5504 ( 1486 PWs) bands (ev): -48.5466 -48.5466 -48.5344 -48.5344 -21.5549 -21.5549 -21.5221 -21.5221 -13.2265 -13.2265 -13.0765 -13.0765 -12.8418 -12.8418 -12.6702 -12.6702 9.3135 9.3135 10.8611 10.8611 13.6655 13.6655 14.1966 14.1966 14.9720 14.9720 15.4925 15.4925 16.9821 16.9821 17.0617 17.0617 22.3494 22.3494 22.8667 22.8667 23.1046 23.1046 23.4530 23.4530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5671-0.7339 ( 1464 PWs) bands (ev): -48.5383 -48.5383 -48.5383 -48.5383 -21.5455 -21.5455 -21.5455 -21.5455 -13.1776 -13.1776 -13.1776 -13.1776 -12.7599 -12.7599 -12.7599 -12.7599 10.0045 10.0045 10.0045 10.0045 13.8880 13.8880 13.8880 13.8880 15.1521 15.1521 15.1521 15.1521 17.2719 17.2719 17.2719 17.2719 22.9345 22.9345 22.9345 22.9345 23.7608 23.7608 23.7608 23.7608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3781 0.0000 ( 1489 PWs) bands (ev): -48.5725 -48.5725 -48.5367 -48.5367 -21.5396 -21.5396 -21.4424 -21.4424 -13.1690 -13.1690 -13.0167 -13.0167 -12.7020 -12.7020 -12.5062 -12.5062 8.1379 8.1379 11.7326 11.7326 13.4357 13.4357 14.7455 14.7455 15.2283 15.2283 16.0512 16.0512 17.7596 17.7596 18.0403 18.0403 19.8489 19.8489 20.8265 20.8265 21.6881 21.6881 22.1001 22.1001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3781 0.1835 ( 1492 PWs) bands (ev): -48.5690 -48.5690 -48.5359 -48.5359 -21.5431 -21.5431 -21.4534 -21.4534 -13.1857 -13.1857 -12.9982 -12.9982 -12.7506 -12.7506 -12.5261 -12.5261 8.2755 8.2755 11.9085 11.9085 13.5714 13.5714 14.2561 14.2561 15.3622 15.3622 15.7617 15.7617 17.2910 17.2910 17.8363 17.8363 20.0983 20.0983 20.8590 20.8590 22.1615 22.1615 22.4473 22.4473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3781 0.3669 ( 1484 PWs) bands (ev): -48.5598 -48.5598 -48.5345 -48.5345 -21.5499 -21.5499 -21.4813 -21.4813 -13.2185 -13.2185 -12.9712 -12.9712 -12.8504 -12.8504 -12.5763 -12.5763 8.6677 8.6677 11.8978 11.8978 13.3302 13.3302 14.2519 14.2519 15.1789 15.1789 15.6629 15.6629 16.8110 16.8110 17.1576 17.1576 20.5357 20.5357 21.6133 21.6133 22.6885 22.6886 23.1912 23.1912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3781 0.5504 ( 1482 PWs) bands (ev): -48.5487 -48.5487 -48.5350 -48.5350 -21.5520 -21.5520 -21.5150 -21.5150 -13.2417 -13.2417 -13.0317 -13.0317 -12.8600 -12.8600 -12.6330 -12.6330 9.2775 9.2775 11.0378 11.0378 13.4941 13.4941 13.9744 13.9744 15.1380 15.1380 15.6986 15.6986 16.8234 16.8234 17.0934 17.0934 21.1637 21.1637 22.5981 22.5981 22.8679 22.8679 23.6915 23.6915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3781-0.7339 ( 1482 PWs) bands (ev): -48.5397 -48.5397 -48.5397 -48.5397 -21.5411 -21.5411 -21.5409 -21.5409 -13.2459 -13.2459 -13.0812 -13.0812 -12.8382 -12.8382 -12.6616 -12.6616 10.0292 10.0292 10.1333 10.1333 13.6232 13.6232 13.7301 13.7301 15.2693 15.2693 15.4215 15.4215 17.1435 17.1435 17.2245 17.2245 21.9780 21.9780 22.0187 22.0187 23.6986 23.6986 23.7567 23.7567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1891 0.0000 ( 1493 PWs) bands (ev): -48.5801 -48.5801 -48.5357 -48.5357 -21.5340 -21.5340 -21.4185 -21.4185 -13.1138 -13.1138 -12.9432 -12.9432 -12.6882 -12.6882 -12.5383 -12.5383 7.7148 7.7148 11.4122 11.4122 13.7862 13.7862 14.9589 14.9589 15.3606 15.3606 16.1001 16.1001 17.2360 17.2360 18.9785 18.9785 20.1003 20.1003 20.8633 20.8633 21.3530 21.3530 21.5140 21.5140 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1891 0.1835 ( 1492 PWs) bands (ev): -48.5762 -48.5762 -48.5352 -48.5352 -21.5374 -21.5374 -21.4305 -21.4305 -13.1345 -13.1345 -12.9450 -12.9450 -12.7240 -12.7240 -12.5450 -12.5450 7.8860 7.8860 11.6702 11.6702 13.9454 13.9454 14.2009 14.2009 15.4338 15.4338 16.0701 16.0701 17.0555 17.0555 18.5343 18.5343 20.0139 20.0139 20.4360 20.4360 21.6737 21.6737 22.4165 22.4166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1891 0.3669 ( 1495 PWs) bands (ev): -48.5662 -48.5662 -48.5348 -48.5348 -21.5435 -21.5435 -21.4619 -21.4619 -13.1887 -13.1887 -12.9657 -12.9657 -12.7875 -12.7875 -12.5593 -12.5593 8.3723 8.3723 12.2087 12.2087 12.8820 12.8820 14.1242 14.1242 15.5176 15.5176 16.1485 16.1485 16.6884 16.6884 17.7569 17.7569 19.5046 19.5046 21.1374 21.1374 22.1457 22.1457 22.7897 22.7897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1891 0.5504 ( 1496 PWs) bands (ev): -48.5537 -48.5537 -48.5367 -48.5367 -21.5438 -21.5438 -21.4998 -21.4998 -13.2440 -13.2440 -13.0275 -13.0275 -12.8035 -12.8035 -12.5726 -12.5726 9.1221 9.1221 11.2999 11.2999 13.0652 13.0652 13.8478 13.8478 15.7127 15.7127 16.0813 16.0813 16.8213 16.8213 17.2701 17.2701 19.6272 19.6272 21.3850 21.3850 22.5190 22.5190 23.1650 23.1650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1891-0.7339 ( 1474 PWs) bands (ev): -48.5429 -48.5429 -48.5429 -48.5429 -21.5296 -21.5296 -21.5293 -21.5293 -13.2660 -13.2660 -13.0623 -13.0623 -12.7990 -12.7990 -12.5782 -12.5782 10.0241 10.0241 10.1921 10.1921 13.4628 13.4628 13.5134 13.5134 15.7821 15.7821 15.9947 15.9947 17.0740 17.0740 17.0886 17.0886 20.3682 20.3682 20.3804 20.3804 23.4365 23.4365 23.5179 23.5179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0001 0.0000 ( 1510 PWs) bands (ev): -48.5869 -48.5869 -48.5356 -48.5356 -21.5261 -21.5261 -21.3975 -21.3975 -13.0300 -13.0300 -12.8806 -12.8806 -12.7234 -12.7234 -12.5372 -12.5372 7.4658 7.4658 10.6055 10.6055 14.7184 14.7184 15.0661 15.0661 15.3471 15.3471 15.8980 15.8980 17.0411 17.0411 19.9602 19.9602 20.4401 20.4401 20.8564 20.8564 21.4640 21.4640 21.7671 21.7671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0001 0.1835 ( 1498 PWs) bands (ev): -48.5827 -48.5827 -48.5353 -48.5353 -21.5293 -21.5293 -21.4104 -21.4104 -13.0605 -13.0605 -12.9177 -12.9177 -12.7153 -12.7153 -12.5404 -12.5404 7.6375 7.6375 10.9005 10.9005 14.2435 14.2435 14.9016 14.9016 15.2608 15.2608 15.9829 15.9829 17.5339 17.5339 19.3022 19.3022 19.8386 19.8386 20.5433 20.5433 20.8771 20.8771 22.5660 22.5660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0001 0.3669 ( 1495 PWs) bands (ev): -48.5719 -48.5719 -48.5356 -48.5356 -21.5351 -21.5351 -21.4446 -21.4446 -13.1402 -13.1402 -12.9990 -12.9990 -12.7029 -12.7029 -12.5399 -12.5399 8.1263 8.1263 11.6201 11.6201 12.7786 12.7786 14.9301 14.9301 15.7431 15.7431 16.3055 16.3055 17.1250 17.1250 18.5324 18.5324 19.2886 19.2886 20.4462 20.4462 20.9973 20.9973 21.8057 21.8057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0001 0.5504 ( 1493 PWs) bands (ev): -48.5583 -48.5583 -48.5386 -48.5386 -21.5346 -21.5346 -21.4857 -21.4857 -13.2164 -13.2164 -13.0881 -13.0881 -12.6814 -12.6814 -12.5381 -12.5381 8.8831 8.8831 11.0787 11.0787 12.9341 12.9341 14.5478 14.5478 16.1297 16.1297 16.4660 16.4660 17.0309 17.0309 17.9543 17.9543 18.6541 18.6541 20.2010 20.2010 21.0828 21.0828 22.3901 22.3901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0001-0.7339 ( 1496 PWs) bands (ev): -48.5463 -48.5463 -48.5463 -48.5463 -21.5187 -21.5187 -21.5186 -21.5186 -13.2457 -13.2457 -13.1278 -13.1278 -12.6690 -12.6690 -12.5388 -12.5388 9.8215 9.8215 9.9368 9.9368 13.8656 13.8656 13.8890 13.8890 16.1370 16.1370 16.2668 16.2668 17.6132 17.6132 17.6907 17.6907 18.8549 18.8549 18.9529 18.9529 21.8597 21.8597 21.9261 21.9261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3231 0.0000 ( 1492 PWs) bands (ev): -48.5895 -48.5895 -48.5356 -48.5356 -21.5219 -21.5219 -21.3891 -21.3891 -12.9830 -12.9830 -12.8193 -12.8193 -12.7991 -12.7991 -12.5214 -12.5214 7.4024 7.4024 10.2470 10.2470 14.9473 14.9473 15.2628 15.2628 15.5513 15.5513 15.5715 15.5715 17.0236 17.0236 20.1212 20.1212 20.3669 20.3669 21.0451 21.0451 21.8386 21.8386 22.2923 22.2924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3231 0.1835 ( 1496 PWs) bands (ev): -48.5853 -48.5853 -48.5355 -48.5355 -21.5252 -21.5252 -21.4028 -21.4028 -13.0167 -13.0167 -12.9168 -12.9168 -12.7255 -12.7255 -12.5264 -12.5264 7.5669 7.5669 10.5468 10.5468 14.3200 14.3200 15.0953 15.0953 15.5002 15.5002 15.7100 15.7100 18.2659 18.2659 19.0934 19.0934 19.7722 19.7722 20.3254 20.3254 20.9865 20.9865 22.9978 22.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1823 0.1823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3231 0.3669 ( 1498 PWs) bands (ev): -48.5742 -48.5742 -48.5361 -48.5361 -21.5313 -21.5313 -21.4379 -21.4379 -13.1056 -13.1056 -13.0287 -13.0287 -12.6661 -12.6661 -12.5312 -12.5312 8.0368 8.0368 11.2414 11.2414 12.8734 12.8734 15.3528 15.3528 15.9955 15.9955 16.0703 16.0703 17.7164 17.7164 18.8053 18.8053 19.5892 19.5892 19.8143 19.8143 20.2178 20.2178 22.1205 22.1205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3231 0.5504 ( 1504 PWs) bands (ev): -48.5602 -48.5602 -48.5395 -48.5395 -21.5306 -21.5306 -21.4804 -21.4804 -13.1831 -13.1831 -13.1348 -13.1348 -12.6134 -12.6134 -12.5409 -12.5409 8.7673 8.7673 10.8489 10.8489 13.0377 13.0377 15.1724 15.1724 16.2882 16.2882 16.6473 16.6473 16.8257 16.8257 18.3090 18.3090 18.7784 18.7784 19.7232 19.7232 20.7331 20.7331 21.2144 21.2144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.3231-0.7339 ( 1488 PWs) bands (ev): -48.5476 -48.5476 -48.5476 -48.5476 -21.5139 -21.5139 -21.5139 -21.5139 -13.1956 -13.1956 -13.1956 -13.1956 -12.5682 -12.5682 -12.5682 -12.5682 9.7269 9.7269 9.7269 9.7269 14.2360 14.2360 14.2360 14.2360 16.4108 16.4108 16.4108 16.4108 17.4411 17.4411 17.4411 17.4411 19.4632 19.4632 19.4632 19.4632 20.1704 20.1704 20.1704 20.1704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.0730 ev ! total energy = -294.08161168 Ry Harris-Foulkes estimate = -294.08161168 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -21.62189126 Ry hartree contribution = 29.17716049 Ry xc contribution = -87.81131021 Ry ewald contribution = -213.82553055 Ry smearing contrib. (-TS) = -0.00004015 Ry convergence has been achieved in 8 iterations Writing output data file TaB.save init_run : 3.04s CPU 3.24s WALL ( 1 calls) electrons : 66.46s CPU 74.20s WALL ( 1 calls) Called by init_run: wfcinit : 2.87s CPU 3.00s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 56.81s CPU 63.94s WALL ( 8 calls) sum_band : 9.34s CPU 9.48s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.02s WALL ( 9 calls) newd : 0.27s CPU 0.27s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 2890 calls) cegterg : 55.20s CPU 56.44s WALL ( 1360 calls) Called by sum_band: sum_band:bec : 2.85s CPU 2.94s WALL ( 1360 calls) addusdens : 0.10s CPU 0.11s WALL ( 8 calls) Called by *egterg: h_psi : 32.34s CPU 33.36s WALL ( 5488 calls) s_psi : 2.62s CPU 2.72s WALL ( 5488 calls) g_psi : 0.03s CPU 0.05s WALL ( 3958 calls) cdiaghg : 19.06s CPU 19.24s WALL ( 5318 calls) cegterg:over : 1.26s CPU 1.25s WALL ( 3958 calls) cegterg:upda : 0.86s CPU 0.88s WALL ( 3958 calls) cegterg:last : 0.39s CPU 0.41s WALL ( 1360 calls) cdiaghg:chol : 0.98s CPU 0.99s WALL ( 5318 calls) cdiaghg:inve : 0.53s CPU 0.51s WALL ( 5318 calls) cdiaghg:para : 1.04s CPU 1.12s WALL ( 10636 calls) Called by h_psi: h_psi:vloc : 28.21s CPU 29.23s WALL ( 5488 calls) h_psi:vnl : 4.10s CPU 4.10s WALL ( 5488 calls) add_vuspsi : 2.24s CPU 2.15s WALL ( 5488 calls) General routines calbec : 2.46s CPU 2.54s WALL ( 6848 calls) fft : 0.04s CPU 0.04s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 31.56s CPU 32.60s WALL ( 712668 calls) interpolate : 0.02s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 14.30s CPU 14.59s WALL ( 712999 calls) PWSCF : 1m14.43s CPU 1m37.92s WALL This run was terminated on: 16: 6:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=