Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 7 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 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 48 39 12 1068 795 136 Max 49 40 13 1071 809 139 Sum 1729 1415 437 38479 28867 4953 bravais-lattice index = 14 lattice parameter (alat) = 10.3576 a.u. unit-cell volume = 390.7830 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 10.357588 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.780212 celldm(5)= 0.780212 celldm(6)= 0.780212 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.780212 0.625515 0.000000 ) a(3) = ( 0.780212 0.274144 0.562240 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.247312 -0.779505 ) b(2) = ( 0.000000 1.598683 -0.779505 ) b(3) = ( 0.000000 0.000000 1.778599 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.2223249), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.4446497), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.6669746), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.8892995), wk = 0.0019531 k( 6) = ( 0.0000000 0.1998353 -0.0974381), wk = 0.0039062 k( 7) = ( 0.0000000 0.1998353 0.1248867), wk = 0.0039062 k( 8) = ( 0.0000000 0.1998353 0.3472116), wk = 0.0039062 k( 9) = ( 0.0000000 0.1998353 0.5695365), wk = 0.0039062 k( 10) = ( 0.0000000 0.1998353 -0.9867376), wk = 0.0039062 k( 11) = ( 0.0000000 0.1998353 -0.7644127), wk = 0.0039062 k( 12) = ( 0.0000000 0.1998353 -0.5420879), wk = 0.0039062 k( 13) = ( 0.0000000 0.1998353 -0.3197630), wk = 0.0039062 k( 14) = ( 0.0000000 0.3996706 -0.1948763), wk = 0.0039062 k( 15) = ( 0.0000000 0.3996706 0.0274486), wk = 0.0039062 k( 16) = ( 0.0000000 0.3996706 0.2497735), wk = 0.0039062 k( 17) = ( 0.0000000 0.3996706 0.4720983), wk = 0.0039062 k( 18) = ( 0.0000000 0.3996706 -1.0841758), wk = 0.0039062 k( 19) = ( 0.0000000 0.3996706 -0.8618509), wk = 0.0039062 k( 20) = ( 0.0000000 0.3996706 -0.6395260), wk = 0.0039062 k( 21) = ( 0.0000000 0.3996706 -0.4172011), wk = 0.0039062 k( 22) = ( 0.0000000 0.5995060 -0.2923144), wk = 0.0039062 k( 23) = ( 0.0000000 0.5995060 -0.0699895), wk = 0.0039062 k( 24) = ( 0.0000000 0.5995060 0.1523353), wk = 0.0039062 k( 25) = ( 0.0000000 0.5995060 0.3746602), wk = 0.0039062 k( 26) = ( 0.0000000 0.5995060 -1.1816139), wk = 0.0039062 k( 27) = ( 0.0000000 0.5995060 -0.9592890), wk = 0.0039062 k( 28) = ( 0.0000000 0.5995060 -0.7369642), wk = 0.0039062 k( 29) = ( 0.0000000 0.5995060 -0.5146393), wk = 0.0039062 k( 30) = ( 0.0000000 -0.7993413 0.3897526), wk = 0.0019531 k( 31) = ( 0.0000000 -0.7993413 0.6120774), wk = 0.0039062 k( 32) = ( 0.0000000 -0.7993413 0.8344023), wk = 0.0039062 k( 33) = ( 0.0000000 -0.7993413 1.0567272), wk = 0.0039062 k( 34) = ( 0.0000000 -0.7993413 -0.4995469), wk = 0.0019531 k( 35) = ( 0.1250000 -0.1559139 -0.0974381), wk = 0.0039062 k( 36) = ( 0.1250000 -0.1559139 0.1248867), wk = 0.0039062 k( 37) = ( 0.1250000 -0.1559139 0.3472116), wk = 0.0039062 k( 38) = ( 0.1250000 -0.1559139 0.5695365), wk = 0.0039062 k( 39) = ( 0.1250000 -0.1559139 -0.9867376), wk = 0.0039062 k( 40) = ( 0.1250000 -0.1559139 -0.7644127), wk = 0.0039062 k( 41) = ( 0.1250000 -0.1559139 -0.5420879), wk = 0.0039062 k( 42) = ( 0.1250000 -0.1559139 -0.3197630), wk = 0.0039062 k( 43) = ( 0.1250000 0.0439214 -0.1948763), wk = 0.0039062 k( 44) = ( 0.1250000 0.0439214 0.0274486), wk = 0.0039062 k( 45) = ( 0.1250000 0.0439214 0.2497735), wk = 0.0039062 k( 46) = ( 0.1250000 0.0439214 0.4720983), wk = 0.0039062 k( 47) = ( 0.1250000 0.0439214 -1.0841758), wk = 0.0039062 k( 48) = ( 0.1250000 0.0439214 -0.8618509), wk = 0.0039062 k( 49) = ( 0.1250000 0.0439214 -0.6395260), wk = 0.0039062 k( 50) = ( 0.1250000 0.0439214 -0.4172011), wk = 0.0039062 k( 51) = ( 0.1250000 0.2437567 -0.2923144), wk = 0.0039062 k( 52) = ( 0.1250000 0.2437567 -0.0699895), wk = 0.0039062 k( 53) = ( 0.1250000 0.2437567 0.1523353), wk = 0.0039062 k( 54) = ( 0.1250000 0.2437567 0.3746602), wk = 0.0039062 k( 55) = ( 0.1250000 0.2437567 -1.1816139), wk = 0.0039062 k( 56) = ( 0.1250000 0.2437567 -0.9592890), wk = 0.0039062 k( 57) = ( 0.1250000 0.2437567 -0.7369642), wk = 0.0039062 k( 58) = ( 0.1250000 0.2437567 -0.5146393), wk = 0.0039062 k( 59) = ( 0.1250000 0.4435920 -0.3897526), wk = 0.0039062 k( 60) = ( 0.1250000 0.4435920 -0.1674277), wk = 0.0039062 k( 61) = ( 0.1250000 0.4435920 0.0548972), wk = 0.0039062 k( 62) = ( 0.1250000 0.4435920 0.2772221), wk = 0.0039062 k( 63) = ( 0.1250000 0.4435920 -1.2790520), wk = 0.0039062 k( 64) = ( 0.1250000 0.4435920 -1.0567272), wk = 0.0039062 k( 65) = ( 0.1250000 0.4435920 -0.8344023), wk = 0.0039062 k( 66) = ( 0.1250000 0.4435920 -0.6120774), wk = 0.0039062 k( 67) = ( 0.1250000 -0.9552552 0.2923144), wk = 0.0039062 k( 68) = ( 0.1250000 -0.9552552 0.5146393), wk = 0.0039062 k( 69) = ( 0.1250000 -0.9552552 0.7369642), wk = 0.0039062 k( 70) = ( 0.1250000 -0.9552552 0.9592890), wk = 0.0039062 k( 71) = ( 0.1250000 -0.9552552 -0.5969851), wk = 0.0039062 k( 72) = ( 0.1250000 -0.9552552 -0.3746602), wk = 0.0039062 k( 73) = ( 0.1250000 -0.9552552 -0.1523353), wk = 0.0039062 k( 74) = ( 0.1250000 -0.9552552 0.0699895), wk = 0.0039062 k( 75) = ( 0.1250000 -0.7554199 0.1948763), wk = 0.0039062 k( 76) = ( 0.1250000 -0.7554199 0.4172011), wk = 0.0039062 k( 77) = ( 0.1250000 -0.7554199 0.6395260), wk = 0.0039062 k( 78) = ( 0.1250000 -0.7554199 0.8618509), wk = 0.0039062 k( 79) = ( 0.1250000 -0.7554199 -0.6944232), wk = 0.0039062 k( 80) = ( 0.1250000 -0.7554199 -0.4720983), wk = 0.0039062 k( 81) = ( 0.1250000 -0.7554199 -0.2497735), wk = 0.0039062 k( 82) = ( 0.1250000 -0.7554199 -0.0274486), wk = 0.0039062 k( 83) = ( 0.1250000 -0.5555846 0.0974381), wk = 0.0039062 k( 84) = ( 0.1250000 -0.5555846 0.3197630), wk = 0.0039062 k( 85) = ( 0.1250000 -0.5555846 0.5420879), wk = 0.0039062 k( 86) = ( 0.1250000 -0.5555846 0.7644127), wk = 0.0039062 k( 87) = ( 0.1250000 -0.5555846 -0.7918613), wk = 0.0039062 k( 88) = ( 0.1250000 -0.5555846 -0.5695365), wk = 0.0039062 k( 89) = ( 0.1250000 -0.5555846 -0.3472116), wk = 0.0039062 k( 90) = ( 0.1250000 -0.5555846 -0.1248867), wk = 0.0039062 k( 91) = ( 0.1250000 -0.3557493 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.3557493 0.2223249), wk = 0.0039062 k( 93) = ( 0.1250000 -0.3557493 0.4446497), wk = 0.0039062 k( 94) = ( 0.1250000 -0.3557493 0.6669746), wk = 0.0039062 k( 95) = ( 0.1250000 -0.3557493 -0.8892995), wk = 0.0039062 k( 96) = ( 0.1250000 -0.3557493 -0.6669746), wk = 0.0039062 k( 97) = ( 0.1250000 -0.3557493 -0.4446497), wk = 0.0039062 k( 98) = ( 0.1250000 -0.3557493 -0.2223249), wk = 0.0039062 k( 99) = ( 0.2500000 -0.3118279 -0.1948763), wk = 0.0039062 k( 100) = ( 0.2500000 -0.3118279 0.0274486), wk = 0.0039062 k( 101) = ( 0.2500000 -0.3118279 0.2497735), wk = 0.0039062 k( 102) = ( 0.2500000 -0.3118279 0.4720983), wk = 0.0039062 k( 103) = ( 0.2500000 -0.3118279 -1.0841758), wk = 0.0039062 k( 104) = ( 0.2500000 -0.3118279 -0.8618509), wk = 0.0039062 k( 105) = ( 0.2500000 -0.3118279 -0.6395260), wk = 0.0039062 k( 106) = ( 0.2500000 -0.3118279 -0.4172011), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1119926 -0.2923144), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1119926 -0.0699895), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1119926 0.1523353), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1119926 0.3746602), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1119926 -1.1816139), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1119926 -0.9592890), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1119926 -0.7369642), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1119926 -0.5146393), wk = 0.0039062 k( 115) = ( 0.2500000 0.0878428 -0.3897526), wk = 0.0039062 k( 116) = ( 0.2500000 0.0878428 -0.1674277), wk = 0.0039062 k( 117) = ( 0.2500000 0.0878428 0.0548972), wk = 0.0039062 k( 118) = ( 0.2500000 0.0878428 0.2772221), wk = 0.0039062 k( 119) = ( 0.2500000 0.0878428 -1.2790520), wk = 0.0039062 k( 120) = ( 0.2500000 0.0878428 -1.0567272), wk = 0.0039062 k( 121) = ( 0.2500000 0.0878428 -0.8344023), wk = 0.0039062 k( 122) = ( 0.2500000 0.0878428 -0.6120774), wk = 0.0039062 k( 123) = ( 0.2500000 0.2876781 -0.4871907), wk = 0.0039062 k( 124) = ( 0.2500000 0.2876781 -0.2648658), wk = 0.0039062 k( 125) = ( 0.2500000 0.2876781 -0.0425410), wk = 0.0039062 k( 126) = ( 0.2500000 0.2876781 0.1797839), wk = 0.0039062 k( 127) = ( 0.2500000 0.2876781 -1.3764902), wk = 0.0039062 k( 128) = ( 0.2500000 0.2876781 -1.1541653), wk = 0.0039062 k( 129) = ( 0.2500000 0.2876781 -0.9318404), wk = 0.0039062 k( 130) = ( 0.2500000 0.2876781 -0.7095156), wk = 0.0039062 k( 131) = ( 0.2500000 -1.1111692 0.1948763), wk = 0.0039062 k( 132) = ( 0.2500000 -1.1111692 0.4172011), wk = 0.0039062 k( 133) = ( 0.2500000 -1.1111692 0.6395260), wk = 0.0039062 k( 134) = ( 0.2500000 -1.1111692 0.8618509), wk = 0.0039062 k( 135) = ( 0.2500000 -1.1111692 -0.6944232), wk = 0.0039062 k( 136) = ( 0.2500000 -1.1111692 -0.4720983), wk = 0.0039062 k( 137) = ( 0.2500000 -1.1111692 -0.2497735), wk = 0.0039062 k( 138) = ( 0.2500000 -1.1111692 -0.0274486), wk = 0.0039062 k( 139) = ( 0.2500000 -0.9113338 0.0974381), wk = 0.0039062 k( 140) = ( 0.2500000 -0.9113338 0.3197630), wk = 0.0039062 k( 141) = ( 0.2500000 -0.9113338 0.5420879), wk = 0.0039062 k( 142) = ( 0.2500000 -0.9113338 0.7644127), wk = 0.0039062 k( 143) = ( 0.2500000 -0.9113338 -0.7918613), wk = 0.0039062 k( 144) = ( 0.2500000 -0.9113338 -0.5695365), wk = 0.0039062 k( 145) = ( 0.2500000 -0.9113338 -0.3472116), wk = 0.0039062 k( 146) = ( 0.2500000 -0.9113338 -0.1248867), wk = 0.0039062 k( 147) = ( 0.2500000 -0.7114985 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.7114985 0.2223249), wk = 0.0039062 k( 149) = ( 0.2500000 -0.7114985 0.4446497), wk = 0.0039062 k( 150) = ( 0.2500000 -0.7114985 0.6669746), wk = 0.0039062 k( 151) = ( 0.2500000 -0.7114985 -0.8892995), wk = 0.0039062 k( 152) = ( 0.2500000 -0.7114985 -0.6669746), wk = 0.0039062 k( 153) = ( 0.2500000 -0.7114985 -0.4446497), wk = 0.0039062 k( 154) = ( 0.2500000 -0.7114985 -0.2223249), wk = 0.0039062 k( 155) = ( 0.2500000 -0.5116632 -0.0974381), wk = 0.0039062 k( 156) = ( 0.2500000 -0.5116632 0.1248867), wk = 0.0039062 k( 157) = ( 0.2500000 -0.5116632 0.3472116), wk = 0.0039062 k( 158) = ( 0.2500000 -0.5116632 0.5695365), wk = 0.0039062 k( 159) = ( 0.2500000 -0.5116632 -0.9867376), wk = 0.0039062 k( 160) = ( 0.2500000 -0.5116632 -0.7644127), wk = 0.0039062 k( 161) = ( 0.2500000 -0.5116632 -0.5420879), wk = 0.0039062 k( 162) = ( 0.2500000 -0.5116632 -0.3197630), wk = 0.0039062 k( 163) = ( 0.3750000 -0.4677418 -0.2923144), wk = 0.0039062 k( 164) = ( 0.3750000 -0.4677418 -0.0699895), wk = 0.0039062 k( 165) = ( 0.3750000 -0.4677418 0.1523353), wk = 0.0039062 k( 166) = ( 0.3750000 -0.4677418 0.3746602), wk = 0.0039062 k( 167) = ( 0.3750000 -0.4677418 -1.1816139), wk = 0.0039062 k( 168) = ( 0.3750000 -0.4677418 -0.9592890), wk = 0.0039062 k( 169) = ( 0.3750000 -0.4677418 -0.7369642), wk = 0.0039062 k( 170) = ( 0.3750000 -0.4677418 -0.5146393), wk = 0.0039062 k( 171) = ( 0.3750000 -0.2679065 -0.3897526), wk = 0.0039062 k( 172) = ( 0.3750000 -0.2679065 -0.1674277), wk = 0.0039062 k( 173) = ( 0.3750000 -0.2679065 0.0548972), wk = 0.0039062 k( 174) = ( 0.3750000 -0.2679065 0.2772221), wk = 0.0039062 k( 175) = ( 0.3750000 -0.2679065 -1.2790520), wk = 0.0039062 k( 176) = ( 0.3750000 -0.2679065 -1.0567272), wk = 0.0039062 k( 177) = ( 0.3750000 -0.2679065 -0.8344023), wk = 0.0039062 k( 178) = ( 0.3750000 -0.2679065 -0.6120774), wk = 0.0039062 k( 179) = ( 0.3750000 -0.0680712 -0.4871907), wk = 0.0039062 k( 180) = ( 0.3750000 -0.0680712 -0.2648658), wk = 0.0039062 k( 181) = ( 0.3750000 -0.0680712 -0.0425410), wk = 0.0039062 k( 182) = ( 0.3750000 -0.0680712 0.1797839), wk = 0.0039062 k( 183) = ( 0.3750000 -0.0680712 -1.3764902), wk = 0.0039062 k( 184) = ( 0.3750000 -0.0680712 -1.1541653), wk = 0.0039062 k( 185) = ( 0.3750000 -0.0680712 -0.9318404), wk = 0.0039062 k( 186) = ( 0.3750000 -0.0680712 -0.7095156), wk = 0.0039062 k( 187) = ( 0.3750000 0.1317642 -0.5846288), wk = 0.0039062 k( 188) = ( 0.3750000 0.1317642 -0.3623040), wk = 0.0039062 k( 189) = ( 0.3750000 0.1317642 -0.1399791), wk = 0.0039062 k( 190) = ( 0.3750000 0.1317642 0.0823458), wk = 0.0039062 k( 191) = ( 0.3750000 0.1317642 -1.4739283), wk = 0.0039062 k( 192) = ( 0.3750000 0.1317642 -1.2516034), wk = 0.0039062 k( 193) = ( 0.3750000 0.1317642 -1.0292786), wk = 0.0039062 k( 194) = ( 0.3750000 0.1317642 -0.8069537), wk = 0.0039062 k( 195) = ( 0.3750000 -1.2670831 0.0974381), wk = 0.0039062 k( 196) = ( 0.3750000 -1.2670831 0.3197630), wk = 0.0039062 k( 197) = ( 0.3750000 -1.2670831 0.5420879), wk = 0.0039062 k( 198) = ( 0.3750000 -1.2670831 0.7644127), wk = 0.0039062 k( 199) = ( 0.3750000 -1.2670831 -0.7918613), wk = 0.0039062 k( 200) = ( 0.3750000 -1.2670831 -0.5695365), wk = 0.0039062 k( 201) = ( 0.3750000 -1.2670831 -0.3472116), wk = 0.0039062 k( 202) = ( 0.3750000 -1.2670831 -0.1248867), wk = 0.0039062 k( 203) = ( 0.3750000 -1.0672478 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.0672478 0.2223249), wk = 0.0039062 k( 205) = ( 0.3750000 -1.0672478 0.4446497), wk = 0.0039062 k( 206) = ( 0.3750000 -1.0672478 0.6669746), wk = 0.0039062 k( 207) = ( 0.3750000 -1.0672478 -0.8892995), wk = 0.0039062 k( 208) = ( 0.3750000 -1.0672478 -0.6669746), wk = 0.0039062 k( 209) = ( 0.3750000 -1.0672478 -0.4446497), wk = 0.0039062 k( 210) = ( 0.3750000 -1.0672478 -0.2223249), wk = 0.0039062 k( 211) = ( 0.3750000 -0.8674125 -0.0974381), wk = 0.0039062 k( 212) = ( 0.3750000 -0.8674125 0.1248867), wk = 0.0039062 k( 213) = ( 0.3750000 -0.8674125 0.3472116), wk = 0.0039062 k( 214) = ( 0.3750000 -0.8674125 0.5695365), wk = 0.0039062 k( 215) = ( 0.3750000 -0.8674125 -0.9867376), wk = 0.0039062 k( 216) = ( 0.3750000 -0.8674125 -0.7644127), wk = 0.0039062 k( 217) = ( 0.3750000 -0.8674125 -0.5420879), wk = 0.0039062 k( 218) = ( 0.3750000 -0.8674125 -0.3197630), wk = 0.0039062 k( 219) = ( 0.3750000 -0.6675771 -0.1948763), wk = 0.0039062 k( 220) = ( 0.3750000 -0.6675771 0.0274486), wk = 0.0039062 k( 221) = ( 0.3750000 -0.6675771 0.2497735), wk = 0.0039062 k( 222) = ( 0.3750000 -0.6675771 0.4720983), wk = 0.0039062 k( 223) = ( 0.3750000 -0.6675771 -1.0841758), wk = 0.0039062 k( 224) = ( 0.3750000 -0.6675771 -0.8618509), wk = 0.0039062 k( 225) = ( 0.3750000 -0.6675771 -0.6395260), wk = 0.0039062 k( 226) = ( 0.3750000 -0.6675771 -0.4172011), wk = 0.0039062 k( 227) = ( -0.5000000 0.6236558 0.3897526), wk = 0.0019531 k( 228) = ( -0.5000000 0.6236558 0.6120774), wk = 0.0039062 k( 229) = ( -0.5000000 0.6236558 0.8344023), wk = 0.0039062 k( 230) = ( -0.5000000 0.6236558 1.0567272), wk = 0.0039062 k( 231) = ( -0.5000000 0.6236558 -0.4995469), wk = 0.0019531 k( 232) = ( -0.5000000 0.8234911 0.2923144), wk = 0.0039062 k( 233) = ( -0.5000000 0.8234911 0.5146393), wk = 0.0039062 k( 234) = ( -0.5000000 0.8234911 0.7369642), wk = 0.0039062 k( 235) = ( -0.5000000 0.8234911 0.9592890), wk = 0.0039062 k( 236) = ( -0.5000000 0.8234911 -0.5969851), wk = 0.0039062 k( 237) = ( -0.5000000 0.8234911 -0.3746602), wk = 0.0039062 k( 238) = ( -0.5000000 0.8234911 -0.1523353), wk = 0.0039062 k( 239) = ( -0.5000000 0.8234911 0.0699895), wk = 0.0039062 k( 240) = ( -0.5000000 1.0233264 0.1948763), wk = 0.0039062 k( 241) = ( -0.5000000 1.0233264 0.4172011), wk = 0.0039062 k( 242) = ( -0.5000000 1.0233264 0.6395260), wk = 0.0039062 k( 243) = ( -0.5000000 1.0233264 0.8618509), wk = 0.0039062 k( 244) = ( -0.5000000 1.0233264 -0.6944232), wk = 0.0039062 k( 245) = ( -0.5000000 1.0233264 -0.4720983), wk = 0.0039062 k( 246) = ( -0.5000000 1.0233264 -0.2497735), wk = 0.0039062 k( 247) = ( -0.5000000 1.0233264 -0.0274486), wk = 0.0039062 k( 248) = ( -0.5000000 1.2231617 0.0974381), wk = 0.0039062 k( 249) = ( -0.5000000 1.2231617 0.3197630), wk = 0.0039062 k( 250) = ( -0.5000000 1.2231617 0.5420879), wk = 0.0039062 k( 251) = ( -0.5000000 1.2231617 0.7644127), wk = 0.0039062 k( 252) = ( -0.5000000 1.2231617 -0.7918613), wk = 0.0039062 k( 253) = ( -0.5000000 1.2231617 -0.5695365), wk = 0.0039062 k( 254) = ( -0.5000000 1.2231617 -0.3472116), wk = 0.0039062 k( 255) = ( -0.5000000 1.2231617 -0.1248867), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1756855 0.7795051), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1756855 1.0018300), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1756855 1.2241548), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1756855 1.4464797), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1756855 -0.1097944), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0039062 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0039062 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0039062 k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0039062 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0039062 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0039062 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0039062 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0039062 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0039062 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0039062 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0039062 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0039062 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 35) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0039062 k( 36) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0039062 k( 37) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 0.0000000 0.3750000), wk = 0.0039062 k( 39) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0039062 k( 40) = ( 0.1250000 0.0000000 -0.3750000), wk = 0.0039062 k( 41) = ( 0.1250000 0.0000000 -0.2500000), wk = 0.0039062 k( 42) = ( 0.1250000 0.0000000 -0.1250000), wk = 0.0039062 k( 43) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0039062 k( 44) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 45) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0039062 k( 46) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 47) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 48) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0039062 k( 49) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0039062 k( 50) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 51) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0039062 k( 53) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0039062 k( 54) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0039062 k( 55) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0039062 k( 57) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0039062 k( 58) = ( 0.1250000 0.2500000 -0.1250000), wk = 0.0039062 k( 59) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0039062 k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 61) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062 k( 62) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0039062 k( 63) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 64) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0039062 k( 65) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062 k( 66) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0039062 k( 67) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0039062 k( 68) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0039062 k( 69) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0039062 k( 70) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0039062 k( 71) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 72) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0039062 k( 73) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0039062 k( 74) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0039062 k( 75) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0039062 k( 76) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 77) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0039062 k( 78) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0039062 k( 79) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2500000 -0.3750000), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2500000 -0.1250000), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 99) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0039062 k( 100) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0039062 k( 101) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039062 k( 102) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0039062 k( 103) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0039062 k( 104) = ( 0.2500000 0.0000000 -0.3750000), wk = 0.0039062 k( 105) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0039062 k( 106) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0039062 k( 107) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0039062 k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 111) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 112) = ( 0.2500000 0.1250000 -0.3750000), wk = 0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 129) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0039062 k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 131) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0039062 k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0039062 k( 145) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0039062 k( 146) = ( 0.2500000 -0.3750000 -0.1250000), wk = 0.0039062 k( 147) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0039062 k( 149) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 150) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0039062 k( 151) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 152) = ( 0.2500000 -0.2500000 -0.3750000), wk = 0.0039062 k( 153) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0039062 k( 154) = ( 0.2500000 -0.2500000 -0.1250000), wk = 0.0039062 k( 155) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0039062 k( 156) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0039062 k( 157) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0039062 k( 158) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0039062 k( 159) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062 k( 160) = ( 0.2500000 -0.1250000 -0.3750000), wk = 0.0039062 k( 161) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0039062 k( 162) = ( 0.2500000 -0.1250000 -0.1250000), wk = 0.0039062 k( 163) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0039062 k( 164) = ( 0.3750000 0.0000000 0.1250000), wk = 0.0039062 k( 165) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0039062 k( 166) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0039062 k( 167) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0039062 k( 168) = ( 0.3750000 0.0000000 -0.3750000), wk = 0.0039062 k( 169) = ( 0.3750000 0.0000000 -0.2500000), wk = 0.0039062 k( 170) = ( 0.3750000 0.0000000 -0.1250000), wk = 0.0039062 k( 171) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0039062 k( 172) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0039062 k( 173) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 174) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 175) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 176) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0039062 k( 177) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0039062 k( 178) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0039062 k( 179) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0039062 k( 180) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0039062 k( 181) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0039062 k( 182) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0039062 k( 183) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 184) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0039062 k( 185) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0039062 k( 186) = ( 0.3750000 0.2500000 -0.1250000), wk = 0.0039062 k( 187) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0039062 k( 188) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 189) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0039062 k( 190) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 191) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 192) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 193) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0039062 k( 194) = ( 0.3750000 0.3750000 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211) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 38479 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 28867 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 216, 32) NL pseudopotentials 0.09 Mb ( 108, 56) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1070) G-vector shells 0.01 Mb ( 862) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 216, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.05 Mb ( 56, 2, 32) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 23.99369, renormalised to 24.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 37.9 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 30.9 secs total energy = -158.52463350 Ry Harris-Foulkes estimate = -158.88920448 Ry estimated scf accuracy < 0.52180826 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-03, avg # of iterations = 2.3 total cpu time spent up to now is 51.3 secs total energy = -158.63251640 Ry Harris-Foulkes estimate = -158.80350860 Ry estimated scf accuracy < 0.32319085 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 2.0 total cpu time spent up to now is 70.0 secs total energy = -158.70522381 Ry Harris-Foulkes estimate = -158.71721718 Ry estimated scf accuracy < 0.02457600 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 2.4 total cpu time spent up to now is 89.8 secs total energy = -158.71097528 Ry Harris-Foulkes estimate = -158.71139857 Ry estimated scf accuracy < 0.00113704 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-06, avg # of iterations = 2.9 total cpu time spent up to now is 110.8 secs total energy = -158.71120888 Ry Harris-Foulkes estimate = -158.71120758 Ry estimated scf accuracy < 0.00002210 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-08, avg # of iterations = 2.0 total cpu time spent up to now is 129.3 secs total energy = -158.71121345 Ry Harris-Foulkes estimate = -158.71121323 Ry estimated scf accuracy < 0.00000051 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-09, avg # of iterations = 2.8 total cpu time spent up to now is 150.4 secs total energy = -158.71121370 Ry Harris-Foulkes estimate = -158.71121363 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 2.1 total cpu time spent up to now is 169.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3631 PWs) bands (ev): -47.9098 -47.9098 -21.1050 -21.1050 -19.9588 -19.9588 -19.7914 -19.7914 -19.7578 -19.7578 -16.7366 -16.7366 -4.8648 -4.8648 -4.7134 -4.7134 -4.7008 -4.7008 -2.5362 -2.5362 1.6755 1.6755 1.6882 1.6882 6.5938 6.5938 8.2411 8.2411 8.2587 8.2587 10.8796 10.8798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2223 ( 3628 PWs) bands (ev): -47.9095 -47.9095 -21.0955 -21.0955 -19.9585 -19.9585 -19.7909 -19.7909 -19.7608 -19.7608 -16.7333 -16.7333 -4.9639 -4.9639 -4.7315 -4.7315 -4.6321 -4.6321 -2.5454 -2.5454 1.5376 1.5376 1.6478 1.6478 6.7420 6.7420 8.1655 8.1655 8.2259 8.2259 11.0381 11.0381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4446 ( 3607 PWs) bands (ev): -47.9088 -47.9088 -21.0726 -21.0726 -19.9583 -19.9583 -19.7895 -19.7895 -19.7673 -19.7673 -16.7255 -16.7255 -5.1975 -5.1975 -4.7892 -4.7892 -4.4333 -4.4333 -2.5778 -2.5778 1.2186 1.2186 1.5663 1.5663 6.7027 6.7027 8.1669 8.1669 8.5118 8.5118 11.4469 11.4469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6670 ( 3626 PWs) bands (ev): -47.9081 -47.9081 -21.0498 -21.0498 -19.9590 -19.9590 -19.7889 -19.7889 -19.7724 -19.7724 -16.7176 -16.7176 -5.4188 -5.4188 -4.8461 -4.8461 -4.2078 -4.2078 -2.6330 -2.6330 0.9346 0.9346 1.4875 1.4875 6.3660 6.3660 8.1118 8.1118 9.3053 9.3053 11.6137 11.6137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.8893 ( 3616 PWs) bands (ev): -47.9078 -47.9078 -21.0403 -21.0403 -19.9594 -19.9594 -19.7891 -19.7891 -19.7736 -19.7736 -16.7142 -16.7142 -5.5071 -5.5071 -4.8694 -4.8694 -4.1032 -4.1032 -2.6667 -2.6667 0.8267 0.8267 1.4555 1.4555 6.2041 6.2041 8.0897 8.0897 9.6790 9.6790 11.5097 11.5098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1998-0.0974 ( 3628 PWs) bands (ev): -47.9095 -47.9095 -21.0955 -21.0955 -19.9585 -19.9585 -19.7909 -19.7909 -19.7608 -19.7608 -16.7333 -16.7333 -4.9639 -4.9639 -4.7315 -4.7315 -4.6321 -4.6321 -2.5454 -2.5454 1.5376 1.5376 1.6478 1.6478 6.7420 6.7420 8.1655 8.1655 8.2259 8.2259 11.0381 11.0381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1998 0.1249 ( 3626 PWs) bands (ev): -47.9095 -47.9095 -21.0959 -21.0959 -19.9579 -19.9579 -19.7902 -19.7902 -19.7609 -19.7609 -16.7350 -16.7350 -4.9507 -4.9507 -4.7344 -4.7344 -4.6187 -4.6187 -2.5793 -2.5793 1.5203 1.5203 1.6766 1.6766 6.7704 6.7704 8.1359 8.1359 8.2134 8.2134 10.8463 10.8463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1998 0.3472 ( 3610 PWs) bands (ev): -47.9090 -47.9090 -21.0791 -21.0791 -19.9580 -19.9580 -19.7893 -19.7893 -19.7660 -19.7660 -16.7297 -16.7297 -5.1051 -5.1051 -4.7899 -4.7899 -4.4583 -4.4583 -2.6276 -2.6276 1.3045 1.3045 1.6056 1.6056 6.8422 6.8422 8.0386 8.0386 8.4131 8.4131 11.0859 11.0859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1998 0.5695 ( 3624 PWs) bands (ev): -47.9083 -47.9083 -21.0550 -21.0550 -19.9593 -19.9593 -19.7889 -19.7889 -19.7726 -19.7726 -16.7204 -16.7204 -5.3077 -5.3077 -4.8767 -4.8767 -4.2316 -4.2316 -2.6802 -2.6802 1.0576 1.0576 1.4635 1.4635 6.5862 6.5862 7.9517 7.9517 9.1967 9.1967 11.4376 11.4377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1998-0.9867 ( 3629 PWs) bands (ev): -47.9078 -47.9078 -21.0376 -21.0376 -19.9608 -19.9608 -19.7892 -19.7892 -19.7767 -19.7767 -16.7127 -16.7127 -5.4455 -5.4455 -4.9385 -4.9385 -4.0746 -4.0746 -2.6994 -2.6994 0.8916 0.8916 1.3567 1.3567 6.3364 6.3364 7.8786 7.8786 9.9646 9.9646 11.4547 11.4547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1998-0.7644 ( 3638 PWs) bands (ev): -47.9078 -47.9078 -21.0373 -21.0373 -19.9612 -19.9612 -19.7895 -19.7895 -19.7772 -19.7772 -16.7111 -16.7111 -5.4514 -5.4514 -4.9377 -4.9377 -4.1069 -4.1069 -2.6453 -2.6453 0.8716 0.8716 1.3529 1.3529 6.3384 6.3384 7.8750 7.8750 9.9576 9.9576 11.5110 11.5110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1998-0.5421 ( 3616 PWs) bands (ev): -47.9083 -47.9083 -21.0541 -21.0541 -19.9603 -19.9603 -19.7901 -19.7901 -19.7729 -19.7729 -16.7165 -16.7165 -5.3237 -5.3237 -4.8744 -4.8744 -4.2932 -4.2932 -2.5695 -2.5695 1.0246 1.0246 1.4486 1.4486 6.5702 6.5702 7.9603 7.9603 9.2038 9.2038 11.8275 11.8275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1998-0.3198 ( 3603 PWs) bands (ev): -47.9090 -47.9090 -21.0782 -21.0782 -19.9592 -19.9592 -19.7909 -19.7909 -19.7658 -19.7658 -16.7257 -16.7257 -5.1261 -5.1261 -4.7867 -4.7867 -4.5034 -4.5034 -2.5360 -2.5360 1.2975 1.2975 1.5769 1.5769 6.7852 6.7852 8.1059 8.1059 8.4195 8.4195 11.6329 11.6332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3997-0.1949 ( 3607 PWs) bands (ev): -47.9088 -47.9088 -21.0726 -21.0726 -19.9583 -19.9583 -19.7895 -19.7895 -19.7673 -19.7673 -16.7255 -16.7255 -5.1975 -5.1975 -4.7892 -4.7892 -4.4333 -4.4333 -2.5778 -2.5778 1.2186 1.2186 1.5663 1.5663 6.7027 6.7027 8.1669 8.1669 8.5118 8.5118 11.4469 11.4469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3997 0.0274 ( 3610 PWs) bands (ev): -47.9090 -47.9090 -21.0791 -21.0791 -19.9580 -19.9580 -19.7893 -19.7893 -19.7660 -19.7660 -16.7297 -16.7297 -5.1051 -5.1051 -4.7899 -4.7899 -4.4583 -4.4583 -2.6276 -2.6276 1.3045 1.3045 1.6056 1.6056 6.8422 6.8422 8.0386 8.0386 8.4131 8.4131 11.0859 11.0859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3997 0.2498 ( 3616 PWs) bands (ev): -47.9088 -47.9088 -21.0699 -21.0699 -19.9596 -19.9596 -19.7908 -19.7908 -19.7686 -19.7686 -16.7266 -16.7266 -5.1696 -5.1696 -4.7989 -4.7989 -4.3591 -4.3591 -2.6967 -2.6967 1.1208 1.1208 1.6633 1.6633 6.9423 6.9423 7.8799 7.8799 8.5995 8.5995 11.0802 11.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3997 0.4721 ( 3622 PWs) bands (ev): -47.9083 -47.9083 -21.0500 -21.0500 -19.9623 -19.9623 -19.7928 -19.7928 -19.7739 -19.7739 -16.7179 -16.7179 -5.2869 -5.2869 -4.8854 -4.8854 -4.1702 -4.1702 -2.7632 -2.7632 0.9222 0.9222 1.5662 1.5662 6.8561 6.8561 7.7192 7.7192 9.2533 9.2533 11.2718 11.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3997-1.0842 ( 3633 PWs) bands (ev): -47.9078 -47.9078 -21.0312 -21.0312 -19.9645 -19.9645 -19.7931 -19.7931 -19.7798 -19.7798 -16.7088 -16.7088 -5.3460 -5.3460 -5.0370 -5.0370 -4.0046 -4.0046 -2.7857 -2.7857 0.8517 0.8517 1.3385 1.3385 6.6781 6.6781 7.5259 7.5259 10.3262 10.3262 11.3105 11.3105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3997-0.8619 ( 3636 PWs) bands (ev): -47.9076 -47.9076 -21.0247 -21.0247 -19.9648 -19.9648 -19.7907 -19.7907 -19.7838 -19.7838 -16.7046 -16.7046 -5.3563 -5.3563 -5.1209 -5.1209 -3.9836 -3.9836 -2.7230 -2.7230 0.9321 0.9321 1.1228 1.1228 6.5446 6.5446 7.4738 7.4738 10.9012 10.9012 11.3574 11.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3997-0.6395 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0343 -21.0343 -19.9629 -19.9629 -19.7898 -19.7898 -19.7806 -19.7806 -16.7078 -16.7078 -5.3762 -5.3762 -5.0250 -5.0250 -4.1108 -4.1108 -2.6238 -2.6238 0.9506 0.9506 1.2169 1.2169 6.5037 6.5037 7.6537 7.6537 10.2369 10.2369 11.5261 11.5261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3997-0.4172 ( 3616 PWs) bands (ev): -47.9083 -47.9083 -21.0541 -21.0541 -19.9603 -19.9603 -19.7901 -19.7901 -19.7729 -19.7729 -16.7165 -16.7165 -5.3237 -5.3237 -4.8744 -4.8744 -4.2932 -4.2932 -2.5695 -2.5695 1.0246 1.0246 1.4486 1.4486 6.5702 6.5702 7.9603 7.9603 9.2038 9.2038 11.8275 11.8275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5995-0.2923 ( 3626 PWs) bands (ev): -47.9081 -47.9081 -21.0498 -21.0498 -19.9590 -19.9590 -19.7889 -19.7889 -19.7724 -19.7724 -16.7176 -16.7176 -5.4188 -5.4188 -4.8461 -4.8461 -4.2078 -4.2078 -2.6330 -2.6330 0.9346 0.9346 1.4875 1.4875 6.3660 6.3660 8.1118 8.1118 9.3053 9.3053 11.6137 11.6137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5995-0.0700 ( 3624 PWs) bands (ev): -47.9083 -47.9083 -21.0550 -21.0550 -19.9593 -19.9593 -19.7889 -19.7889 -19.7726 -19.7726 -16.7204 -16.7204 -5.3077 -5.3077 -4.8767 -4.8767 -4.2316 -4.2316 -2.6802 -2.6802 1.0576 1.0576 1.4635 1.4635 6.5862 6.5862 7.9517 7.9517 9.1967 9.1967 11.4377 11.4377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5995 0.1523 ( 3622 PWs) bands (ev): -47.9083 -47.9083 -21.0500 -21.0500 -19.9623 -19.9623 -19.7928 -19.7928 -19.7739 -19.7739 -16.7179 -16.7179 -5.2869 -5.2869 -4.8854 -4.8854 -4.1702 -4.1702 -2.7632 -2.7632 0.9222 0.9222 1.5662 1.5662 6.8561 6.8561 7.7192 7.7192 9.2533 9.2533 11.2718 11.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5995 0.3747 ( 3608 PWs) bands (ev): -47.9080 -47.9080 -21.0375 -21.0375 -19.9664 -19.9664 -19.7984 -19.7984 -19.7752 -19.7752 -16.7115 -16.7115 -5.3753 -5.3753 -4.8619 -4.8619 -4.0447 -4.0447 -2.8501 -2.8501 0.7006 0.7006 1.6500 1.6500 6.9502 6.9502 7.6421 7.6421 9.4219 9.4219 11.2801 11.2801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5995-1.1816 ( 3612 PWs) bands (ev): -47.9077 -47.9077 -21.0248 -21.0248 -19.9689 -19.9689 -19.8005 -19.8005 -19.7784 -19.7784 -16.7049 -16.7049 -5.4043 -5.4043 -4.9552 -4.9552 -3.9237 -3.9237 -2.8880 -2.8880 0.6214 0.6214 1.5431 1.5431 6.9666 6.9666 7.4029 7.4029 10.0789 10.0789 11.3816 11.3816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5995-0.9593 ( 3631 PWs) bands (ev): -47.9076 -47.9076 -21.0194 -21.0194 -19.9681 -19.9681 -19.7971 -19.7971 -19.7825 -19.7825 -16.7021 -16.7021 -5.3204 -5.3204 -5.1438 -5.1438 -3.9021 -3.9021 -2.8310 -2.8310 0.7394 0.7394 1.2940 1.2940 6.9278 6.9278 7.1590 7.1590 11.0118 11.0118 11.4297 11.4297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5995-0.7370 ( 3636 PWs) bands (ev): -47.9076 -47.9076 -21.0247 -21.0247 -19.9648 -19.9648 -19.7907 -19.7907 -19.7838 -19.7838 -16.7046 -16.7046 -5.3563 -5.3563 -5.1209 -5.1209 -3.9836 -3.9836 -2.7230 -2.7230 0.9321 0.9321 1.1228 1.1228 6.5446 6.5446 7.4738 7.4738 10.9012 10.9012 11.3574 11.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5995-0.5146 ( 3638 PWs) bands (ev): -47.9078 -47.9078 -21.0373 -21.0373 -19.9612 -19.9612 -19.7895 -19.7895 -19.7772 -19.7772 -16.7111 -16.7111 -5.4514 -5.4514 -4.9377 -4.9377 -4.1069 -4.1069 -2.6453 -2.6453 0.8716 0.8716 1.3529 1.3529 6.3384 6.3384 7.8750 7.8750 9.9576 9.9576 11.5110 11.5110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7993 0.3898 ( 3616 PWs) bands (ev): -47.9078 -47.9078 -21.0403 -21.0403 -19.9594 -19.9594 -19.7891 -19.7891 -19.7736 -19.7736 -16.7142 -16.7142 -5.5071 -5.5071 -4.8694 -4.8694 -4.1032 -4.1032 -2.6667 -2.6667 0.8267 0.8267 1.4555 1.4555 6.2041 6.2041 8.0897 8.0897 9.6790 9.6790 11.5097 11.5097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7993 0.6121 ( 3629 PWs) bands (ev): -47.9078 -47.9078 -21.0376 -21.0376 -19.9608 -19.9608 -19.7892 -19.7892 -19.7767 -19.7767 -16.7127 -16.7127 -5.4455 -5.4455 -4.9385 -4.9385 -4.0746 -4.0746 -2.6994 -2.6994 0.8916 0.8916 1.3567 1.3567 6.3364 6.3364 7.8786 7.8786 9.9646 9.9646 11.4547 11.4547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7993 0.8344 ( 3633 PWs) bands (ev): -47.9078 -47.9078 -21.0312 -21.0312 -19.9645 -19.9645 -19.7931 -19.7931 -19.7798 -19.7798 -16.7088 -16.7088 -5.3460 -5.3460 -5.0370 -5.0370 -4.0046 -4.0046 -2.7857 -2.7857 0.8517 0.8517 1.3385 1.3385 6.6781 6.6781 7.5259 7.5259 10.3262 10.3262 11.3105 11.3105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7993 1.0567 ( 3612 PWs) bands (ev): -47.9077 -47.9077 -21.0248 -21.0248 -19.9689 -19.9689 -19.8005 -19.8005 -19.7784 -19.7784 -16.7049 -16.7049 -5.4043 -5.4043 -4.9552 -4.9552 -3.9237 -3.9237 -2.8880 -2.8880 0.6214 0.6214 1.5431 1.5431 6.9666 6.9666 7.4029 7.4029 10.0789 10.0789 11.3816 11.3817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7993-0.4995 ( 3604 PWs) bands (ev): -47.9077 -47.9077 -21.0221 -21.0221 -19.9709 -19.9709 -19.8039 -19.8039 -19.7773 -19.7773 -16.7033 -16.7033 -5.4561 -5.4561 -4.8876 -4.8876 -3.8839 -3.8839 -2.9380 -2.9380 0.5186 0.5186 1.6445 1.6445 6.9604 6.9604 7.5482 7.5482 9.7880 9.7880 11.5658 11.5658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1559-0.0974 ( 3628 PWs) bands (ev): -47.9095 -47.9095 -21.0955 -21.0955 -19.9585 -19.9585 -19.7909 -19.7909 -19.7608 -19.7608 -16.7333 -16.7333 -4.9639 -4.9639 -4.7315 -4.7315 -4.6321 -4.6321 -2.5454 -2.5454 1.5376 1.5376 1.6478 1.6478 6.7420 6.7420 8.1655 8.1655 8.2259 8.2259 11.0381 11.0381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1559 0.1249 ( 3626 PWs) bands (ev): -47.9095 -47.9095 -21.0959 -21.0959 -19.9579 -19.9579 -19.7902 -19.7902 -19.7609 -19.7609 -16.7350 -16.7350 -4.9507 -4.9507 -4.7344 -4.7344 -4.6187 -4.6187 -2.5793 -2.5793 1.5203 1.5203 1.6766 1.6766 6.7704 6.7704 8.1359 8.1359 8.2134 8.2134 10.8463 10.8463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1559 0.3472 ( 3610 PWs) bands (ev): -47.9090 -47.9090 -21.0791 -21.0791 -19.9580 -19.9580 -19.7893 -19.7893 -19.7660 -19.7660 -16.7297 -16.7297 -5.1051 -5.1051 -4.7899 -4.7899 -4.4583 -4.4583 -2.6276 -2.6276 1.3045 1.3045 1.6056 1.6056 6.8422 6.8422 8.0386 8.0386 8.4131 8.4131 11.0859 11.0859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1559 0.5695 ( 3624 PWs) bands (ev): -47.9083 -47.9083 -21.0550 -21.0550 -19.9593 -19.9593 -19.7889 -19.7889 -19.7726 -19.7726 -16.7204 -16.7204 -5.3077 -5.3077 -4.8767 -4.8767 -4.2316 -4.2316 -2.6802 -2.6802 1.0576 1.0576 1.4635 1.4635 6.5862 6.5862 7.9517 7.9517 9.1967 9.1967 11.4376 11.4377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1559-0.9867 ( 3629 PWs) bands (ev): -47.9078 -47.9078 -21.0376 -21.0376 -19.9608 -19.9608 -19.7892 -19.7892 -19.7767 -19.7767 -16.7127 -16.7127 -5.4455 -5.4455 -4.9385 -4.9385 -4.0746 -4.0746 -2.6994 -2.6994 0.8916 0.8916 1.3567 1.3567 6.3364 6.3364 7.8786 7.8786 9.9646 9.9646 11.4547 11.4547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1559-0.7644 ( 3638 PWs) bands (ev): -47.9078 -47.9078 -21.0373 -21.0373 -19.9612 -19.9612 -19.7895 -19.7895 -19.7772 -19.7772 -16.7111 -16.7111 -5.4514 -5.4514 -4.9377 -4.9377 -4.1069 -4.1069 -2.6453 -2.6453 0.8716 0.8716 1.3529 1.3529 6.3384 6.3384 7.8750 7.8750 9.9576 9.9576 11.5110 11.5110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1559-0.5421 ( 3616 PWs) bands (ev): -47.9083 -47.9083 -21.0541 -21.0541 -19.9603 -19.9603 -19.7901 -19.7901 -19.7729 -19.7729 -16.7165 -16.7165 -5.3237 -5.3237 -4.8744 -4.8744 -4.2932 -4.2932 -2.5695 -2.5695 1.0246 1.0246 1.4486 1.4486 6.5702 6.5702 7.9603 7.9603 9.2038 9.2038 11.8275 11.8275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1559-0.3198 ( 3603 PWs) bands (ev): -47.9090 -47.9090 -21.0782 -21.0782 -19.9592 -19.9592 -19.7909 -19.7909 -19.7658 -19.7658 -16.7257 -16.7257 -5.1261 -5.1261 -4.7867 -4.7867 -4.5034 -4.5034 -2.5360 -2.5360 1.2975 1.2975 1.5769 1.5769 6.7852 6.7852 8.1059 8.1059 8.4195 8.4195 11.6330 11.6331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0439-0.1949 ( 3626 PWs) bands (ev): -47.9095 -47.9095 -21.0959 -21.0959 -19.9579 -19.9579 -19.7902 -19.7902 -19.7609 -19.7609 -16.7350 -16.7350 -4.9507 -4.9507 -4.7344 -4.7344 -4.6187 -4.6187 -2.5793 -2.5793 1.5203 1.5203 1.6766 1.6766 6.7704 6.7704 8.1359 8.1359 8.2134 8.2134 10.8463 10.8463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0439 0.0274 ( 3610 PWs) bands (ev): -47.9098 -47.9098 -21.1075 -21.1075 -19.9557 -19.9557 -19.7882 -19.7882 -19.7578 -19.7578 -16.7432 -16.7432 -4.7864 -4.7864 -4.7171 -4.7171 -4.7044 -4.7044 -2.6402 -2.6402 1.7004 1.7004 1.7131 1.7131 6.6407 6.6407 8.1827 8.1827 8.2001 8.2001 10.3901 10.3901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0439 0.2498 ( 3610 PWs) bands (ev): -47.9095 -47.9095 -21.0988 -21.0988 -19.9547 -19.9547 -19.7865 -19.7865 -19.7608 -19.7608 -16.7426 -16.7426 -4.9140 -4.9140 -4.7353 -4.7353 -4.5653 -4.5653 -2.7091 -2.7091 1.5910 1.5910 1.6693 1.6693 6.8192 6.8192 8.0468 8.0468 8.1893 8.1893 10.4859 10.4859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0439 0.4721 ( 3607 PWs) bands (ev): -47.9088 -47.9088 -21.0748 -21.0748 -19.9559 -19.9559 -19.7864 -19.7864 -19.7670 -19.7670 -16.7334 -16.7334 -5.1684 -5.1684 -4.7931 -4.7931 -4.3250 -4.3250 -2.7696 -2.7696 1.2785 1.2785 1.5870 1.5870 6.7512 6.7512 8.1318 8.1318 8.4642 8.4642 10.9210 10.9210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0439-1.0842 ( 3618 PWs) bands (ev): -47.9081 -47.9081 -21.0494 -21.0494 -19.9588 -19.9588 -19.7888 -19.7888 -19.7720 -19.7720 -16.7209 -16.7209 -5.4026 -5.4026 -4.8495 -4.8495 -4.1103 -4.1103 -2.7864 -2.7864 0.9601 0.9601 1.5104 1.5104 6.4163 6.4163 8.0573 8.0573 9.3410 9.3410 11.4202 11.4203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0439-0.8619 ( 3640 PWs) bands (ev): -47.9078 -47.9078 -21.0377 -21.0377 -19.9611 -19.9611 -19.7911 -19.7911 -19.7746 -19.7746 -16.7127 -16.7127 -5.5011 -5.5011 -4.8721 -4.8721 -4.0700 -4.0700 -2.7098 -2.7098 0.7861 0.7861 1.4821 1.4821 6.2911 6.2911 8.0077 8.0077 9.7378 9.7378 11.5142 11.5142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0439-0.6395 ( 3613 PWs) bands (ev): -47.9080 -47.9080 -21.0465 -21.0465 -19.9612 -19.9612 -19.7915 -19.7915 -19.7736 -19.7736 -16.7134 -16.7134 -5.4198 -5.4198 -4.8484 -4.8484 -4.2211 -4.2211 -2.5970 -2.5970 0.8535 0.8535 1.5173 1.5173 6.4685 6.4685 8.0090 8.0090 9.3562 9.3562 11.7278 11.7278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0439-0.4172 ( 3619 PWs) bands (ev): -47.9088 -47.9088 -21.0706 -21.0706 -19.9599 -19.9599 -19.7914 -19.7914 -19.7679 -19.7679 -16.7227 -16.7227 -5.1997 -5.1997 -4.7916 -4.7916 -4.4415 -4.4415 -2.5521 -2.5521 1.1548 1.1548 1.5972 1.5972 6.7693 6.7693 8.0609 8.0609 8.5781 8.5781 11.6527 11.6527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2438-0.2923 ( 3610 PWs) bands (ev): -47.9090 -47.9090 -21.0791 -21.0791 -19.9580 -19.9580 -19.7893 -19.7893 -19.7660 -19.7660 -16.7297 -16.7297 -5.1051 -5.1051 -4.7899 -4.7899 -4.4583 -4.4583 -2.6276 -2.6276 1.3045 1.3045 1.6056 1.6056 6.8422 6.8422 8.0386 8.0386 8.4131 8.4131 11.0859 11.0859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2438-0.0700 ( 3610 PWs) bands (ev): -47.9095 -47.9095 -21.0988 -21.0988 -19.9547 -19.9547 -19.7865 -19.7865 -19.7608 -19.7608 -16.7426 -16.7426 -4.9140 -4.9140 -4.7353 -4.7353 -4.5653 -4.5653 -2.7091 -2.7091 1.5910 1.5910 1.6693 1.6693 6.8192 6.8192 8.0468 8.0468 8.1893 8.1893 10.4859 10.4859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2438 0.1523 ( 3603 PWs) bands (ev): -47.9095 -47.9095 -21.0998 -21.0998 -19.9533 -19.9533 -19.7847 -19.7847 -19.7611 -19.7611 -16.7467 -16.7467 -4.8917 -4.8917 -4.7423 -4.7423 -4.5114 -4.5114 -2.8025 -2.8025 1.5487 1.5487 1.7403 1.7403 6.8892 6.8892 7.9781 7.9781 8.1562 8.1562 10.3484 10.3484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2438 0.3747 ( 3608 PWs) bands (ev): -47.9090 -47.9090 -21.0813 -21.0813 -19.9551 -19.9551 -19.7854 -19.7854 -19.7664 -19.7664 -16.7394 -16.7394 -5.0643 -5.0643 -4.7975 -4.7975 -4.3071 -4.3071 -2.8813 -2.8813 1.3325 1.3325 1.6674 1.6674 6.9697 6.9697 7.9104 7.9104 8.3696 8.3696 10.6244 10.6244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2438-1.1816 ( 3616 PWs) bands (ev): -47.9083 -47.9083 -21.0542 -21.0542 -19.9591 -19.9591 -19.7887 -19.7887 -19.7726 -19.7726 -16.7250 -16.7250 -5.2813 -5.2813 -4.8832 -4.8832 -4.0801 -4.0801 -2.9086 -2.9086 1.0619 1.0619 1.5191 1.5191 6.6980 6.6980 7.8449 7.8449 9.2329 9.2329 11.1140 11.1140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2438-0.9593 ( 3639 PWs) bands (ev): -47.9078 -47.9078 -21.0343 -21.0343 -19.9628 -19.9628 -19.7922 -19.7922 -19.7771 -19.7771 -16.7120 -16.7120 -5.4305 -5.4305 -4.9437 -4.9437 -3.9845 -3.9845 -2.8257 -2.8257 0.8400 0.8400 1.4135 1.4135 6.4772 6.4772 7.7555 7.7555 10.0645 10.0645 11.4319 11.4319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2438-0.7370 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0334 -21.0334 -19.9636 -19.9636 -19.7929 -19.7929 -19.7779 -19.7779 -16.7081 -16.7081 -5.4432 -5.4432 -4.9418 -4.9418 -4.0792 -4.0792 -2.6767 -2.6767 0.7833 0.7833 1.4091 1.4091 6.4883 6.4883 7.7486 7.7486 10.0216 10.0216 11.5155 11.5155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2438-0.5146 ( 3620 PWs) bands (ev): -47.9083 -47.9083 -21.0521 -21.0521 -19.9615 -19.9615 -19.7918 -19.7918 -19.7735 -19.7735 -16.7155 -16.7155 -5.3151 -5.3151 -4.8779 -4.8779 -4.2716 -4.2716 -2.6003 -2.6003 0.9653 0.9653 1.4941 1.4941 6.6751 6.6751 7.8636 7.8636 9.2329 9.2329 11.6714 11.6714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4436-0.3898 ( 3624 PWs) bands (ev): -47.9083 -47.9083 -21.0550 -21.0550 -19.9593 -19.9593 -19.7889 -19.7889 -19.7726 -19.7726 -16.7204 -16.7204 -5.3077 -5.3077 -4.8767 -4.8767 -4.2316 -4.2316 -2.6802 -2.6802 1.0576 1.0576 1.4635 1.4635 6.5862 6.5862 7.9517 7.9517 9.1967 9.1967 11.4377 11.4377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4436-0.1674 ( 3607 PWs) bands (ev): -47.9088 -47.9088 -21.0748 -21.0748 -19.9559 -19.9559 -19.7864 -19.7864 -19.7670 -19.7670 -16.7334 -16.7334 -5.1684 -5.1684 -4.7931 -4.7931 -4.3250 -4.3250 -2.7696 -2.7696 1.2785 1.2785 1.5870 1.5870 6.7512 6.7512 8.1318 8.1318 8.4642 8.4642 10.9210 10.9210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4436 0.0549 ( 3608 PWs) bands (ev): -47.9090 -47.9090 -21.0813 -21.0813 -19.9551 -19.9551 -19.7854 -19.7854 -19.7664 -19.7664 -16.7394 -16.7394 -5.0643 -5.0643 -4.7975 -4.7975 -4.3071 -4.3071 -2.8813 -2.8813 1.3325 1.3325 1.6674 1.6674 6.9697 6.9697 7.9104 7.9104 8.3696 8.3696 10.6244 10.6244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4436 0.2772 ( 3615 PWs) bands (ev): -47.9088 -47.9088 -21.0709 -21.0709 -19.9575 -19.9575 -19.7880 -19.7880 -19.7692 -19.7692 -16.7349 -16.7349 -5.1338 -5.1338 -4.8067 -4.8067 -4.1744 -4.1744 -2.9785 -2.9785 1.1402 1.1402 1.7269 1.7269 7.1153 7.1153 7.7297 7.7297 8.5654 8.5654 10.6815 10.6815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4436-1.2791 ( 3622 PWs) bands (ev): -47.9083 -47.9083 -21.0492 -21.0492 -19.9621 -19.9621 -19.7926 -19.7926 -19.7740 -19.7740 -16.7225 -16.7225 -5.2606 -5.2606 -4.8924 -4.8924 -3.9914 -3.9914 -3.0180 -3.0180 0.9324 0.9324 1.6167 1.6167 7.0079 7.0079 7.5915 7.5915 9.2718 9.2718 11.0049 11.0049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4436-1.0567 ( 3627 PWs) bands (ev): -47.9078 -47.9078 -21.0291 -21.0291 -19.9657 -19.9657 -19.7952 -19.7952 -19.7794 -19.7794 -16.7095 -16.7095 -5.3271 -5.3271 -5.0455 -5.0455 -3.8949 -3.8949 -2.9368 -2.9368 0.8295 0.8295 1.3831 1.3831 6.8492 6.8492 7.3714 7.3714 10.4341 10.4341 11.3010 11.3010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4436-0.8344 ( 3627 PWs) bands (ev): -47.9076 -47.9076 -21.0225 -21.0225 -19.9661 -19.9661 -19.7936 -19.7936 -19.7830 -19.7830 -16.7036 -16.7036 -5.3436 -5.3436 -5.1288 -5.1288 -3.9477 -3.9477 -2.7714 -2.7714 0.8475 0.8475 1.2004 1.2004 6.6791 6.6791 7.3561 7.3561 10.9883 10.9883 11.3686 11.3686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4436-0.6121 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0334 -21.0334 -19.9634 -19.9634 -19.7908 -19.7908 -19.7803 -19.7803 -16.7081 -16.7081 -5.3669 -5.3669 -5.0286 -5.0286 -4.0838 -4.0838 -2.6667 -2.6667 0.9092 0.9092 1.2636 1.2636 6.5557 6.5557 7.6152 7.6152 10.2598 10.2598 11.4279 11.4279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9553 0.2923 ( 3629 PWs) bands (ev): -47.9078 -47.9078 -21.0376 -21.0376 -19.9608 -19.9608 -19.7892 -19.7892 -19.7767 -19.7767 -16.7127 -16.7127 -5.4455 -5.4455 -4.9385 -4.9385 -4.0746 -4.0746 -2.6994 -2.6994 0.8916 0.8916 1.3567 1.3567 6.3364 6.3364 7.8786 7.8786 9.9646 9.9646 11.4547 11.4547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9553 0.5146 ( 3618 PWs) bands (ev): -47.9081 -47.9081 -21.0494 -21.0494 -19.9588 -19.9588 -19.7888 -19.7888 -19.7720 -19.7720 -16.7209 -16.7209 -5.4026 -5.4026 -4.8495 -4.8495 -4.1103 -4.1103 -2.7864 -2.7864 0.9601 0.9601 1.5104 1.5104 6.4163 6.4163 8.0573 8.0573 9.3410 9.3410 11.4202 11.4203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9553 0.7370 ( 3616 PWs) bands (ev): -47.9083 -47.9083 -21.0542 -21.0542 -19.9591 -19.9591 -19.7887 -19.7887 -19.7726 -19.7726 -16.7250 -16.7250 -5.2813 -5.2813 -4.8832 -4.8832 -4.0801 -4.0801 -2.9086 -2.9086 1.0619 1.0619 1.5191 1.5191 6.6980 6.6980 7.8449 7.8449 9.2329 9.2329 11.1140 11.1140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9553 0.9593 ( 3622 PWs) bands (ev): -47.9083 -47.9083 -21.0492 -21.0492 -19.9621 -19.9621 -19.7926 -19.7926 -19.7740 -19.7740 -16.7225 -16.7225 -5.2606 -5.2606 -4.8924 -4.8924 -3.9914 -3.9914 -3.0180 -3.0180 0.9324 0.9324 1.6167 1.6167 7.0079 7.0079 7.5915 7.5915 9.2718 9.2718 11.0049 11.0049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9553-0.5970 ( 3599 PWs) bands (ev): -47.9080 -47.9080 -21.0372 -21.0372 -19.9661 -19.9661 -19.7981 -19.7981 -19.7750 -19.7750 -16.7147 -16.7147 -5.3604 -5.3604 -4.8652 -4.8652 -3.8895 -3.8895 -3.0606 -3.0606 0.7273 0.7273 1.6748 1.6748 7.0187 7.0187 7.5901 7.5901 9.4364 9.4364 11.1573 11.1573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9553-0.3747 ( 3620 PWs) bands (ev): -47.9078 -47.9078 -21.0251 -21.0251 -19.9685 -19.9685 -19.8001 -19.8001 -19.7781 -19.7781 -16.7065 -16.7065 -5.4005 -5.4005 -4.9560 -4.9560 -3.8595 -3.8595 -2.9763 -2.9763 0.6517 0.6517 1.5416 1.5416 6.9740 6.9740 7.3798 7.3798 10.1154 10.1154 11.4571 11.4571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9553-0.1523 ( 3629 PWs) bands (ev): -47.9076 -47.9076 -21.0203 -21.0203 -19.9675 -19.9675 -19.7961 -19.7961 -19.7826 -19.7826 -16.7025 -16.7025 -5.3279 -5.3279 -5.1390 -5.1390 -3.9145 -3.9145 -2.8149 -2.8149 0.7720 0.7720 1.2660 1.2660 6.8570 6.8570 7.2081 7.2081 11.0184 11.0184 11.3788 11.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9553 0.0700 ( 3630 PWs) bands (ev): -47.9076 -47.9076 -21.0256 -21.0256 -19.9642 -19.9642 -19.7892 -19.7892 -19.7843 -19.7843 -16.7051 -16.7051 -5.3606 -5.3606 -5.1183 -5.1183 -3.9989 -3.9989 -2.7020 -2.7020 0.9976 0.9976 1.0590 1.0590 6.5045 6.5045 7.5055 7.5055 10.8583 10.8583 11.3384 11.3384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7554 0.1949 ( 3638 PWs) bands (ev): -47.9078 -47.9078 -21.0373 -21.0373 -19.9612 -19.9612 -19.7895 -19.7895 -19.7772 -19.7772 -16.7111 -16.7111 -5.4514 -5.4514 -4.9377 -4.9377 -4.1069 -4.1069 -2.6453 -2.6453 0.8716 0.8716 1.3529 1.3529 6.3384 6.3384 7.8750 7.8750 9.9576 9.9576 11.5110 11.5110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7554 0.4172 ( 3640 PWs) bands (ev): -47.9078 -47.9078 -21.0377 -21.0377 -19.9611 -19.9611 -19.7911 -19.7911 -19.7746 -19.7746 -16.7127 -16.7127 -5.5011 -5.5011 -4.8721 -4.8721 -4.0700 -4.0700 -2.7098 -2.7098 0.7861 0.7861 1.4821 1.4821 6.2911 6.2911 8.0077 8.0077 9.7378 9.7378 11.5141 11.5142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7554 0.6395 ( 3639 PWs) bands (ev): -47.9078 -47.9078 -21.0343 -21.0343 -19.9628 -19.9628 -19.7922 -19.7922 -19.7771 -19.7771 -16.7120 -16.7120 -5.4305 -5.4305 -4.9437 -4.9437 -3.9845 -3.9845 -2.8257 -2.8257 0.8400 0.8400 1.4135 1.4135 6.4772 6.4772 7.7555 7.7555 10.0645 10.0645 11.4319 11.4319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7554 0.8619 ( 3627 PWs) bands (ev): -47.9078 -47.9078 -21.0291 -21.0291 -19.9657 -19.9657 -19.7952 -19.7952 -19.7794 -19.7794 -16.7095 -16.7095 -5.3271 -5.3271 -5.0455 -5.0455 -3.8949 -3.8949 -2.9368 -2.9368 0.8295 0.8295 1.3831 1.3831 6.8492 6.8492 7.3714 7.3714 10.4341 10.4341 11.3010 11.3010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7554-0.6944 ( 3620 PWs) bands (ev): -47.9078 -47.9078 -21.0251 -21.0251 -19.9685 -19.9685 -19.8001 -19.8001 -19.7781 -19.7781 -16.7065 -16.7065 -5.4005 -5.4005 -4.9560 -4.9560 -3.8595 -3.8595 -2.9763 -2.9763 0.6517 0.6517 1.5416 1.5416 6.9740 6.9740 7.3798 7.3798 10.1154 10.1154 11.4571 11.4571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7554-0.4721 ( 3615 PWs) bands (ev): -47.9077 -47.9077 -21.0248 -21.0248 -19.9691 -19.9691 -19.8016 -19.8016 -19.7770 -19.7770 -16.7049 -16.7049 -5.4651 -5.4651 -4.8850 -4.8850 -3.9142 -3.9142 -2.9023 -2.9023 0.5680 0.5680 1.6156 1.6156 6.8206 6.8206 7.6253 7.6253 9.8138 9.8138 11.5199 11.5199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7554-0.2498 ( 3616 PWs) bands (ev): -47.9077 -47.9077 -21.0282 -21.0282 -19.9668 -19.9668 -19.7976 -19.7976 -19.7783 -19.7783 -16.7056 -16.7056 -5.4231 -5.4231 -4.9491 -4.9491 -4.0105 -4.0105 -2.7694 -2.7694 0.6776 0.6776 1.4881 1.4881 6.7427 6.7427 7.5593 7.5593 10.0664 10.0664 11.4214 11.4214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7554-0.0274 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0334 -21.0334 -19.9634 -19.9634 -19.7908 -19.7908 -19.7803 -19.7803 -16.7081 -16.7081 -5.3669 -5.3669 -5.0286 -5.0286 -4.0838 -4.0838 -2.6667 -2.6667 0.9092 0.9092 1.2636 1.2636 6.5557 6.5557 7.6152 7.6152 10.2598 10.2598 11.4279 11.4279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5556 0.0974 ( 3616 PWs) bands (ev): -47.9083 -47.9083 -21.0541 -21.0541 -19.9603 -19.9603 -19.7901 -19.7901 -19.7729 -19.7729 -16.7165 -16.7165 -5.3237 -5.3237 -4.8744 -4.8744 -4.2932 -4.2932 -2.5695 -2.5695 1.0246 1.0246 1.4486 1.4486 6.5702 6.5702 7.9603 7.9603 9.2038 9.2038 11.8275 11.8275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5556 0.3198 ( 3613 PWs) bands (ev): -47.9080 -47.9080 -21.0465 -21.0465 -19.9612 -19.9612 -19.7915 -19.7915 -19.7736 -19.7736 -16.7134 -16.7134 -5.4198 -5.4198 -4.8484 -4.8484 -4.2211 -4.2211 -2.5970 -2.5970 0.8535 0.8535 1.5173 1.5173 6.4685 6.4685 8.0090 8.0090 9.3562 9.3562 11.7278 11.7278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5556 0.5421 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0334 -21.0334 -19.9636 -19.9636 -19.7929 -19.7929 -19.7779 -19.7779 -16.7081 -16.7081 -5.4432 -5.4432 -4.9418 -4.9418 -4.0792 -4.0792 -2.6767 -2.6767 0.7833 0.7833 1.4091 1.4091 6.4883 6.4883 7.7486 7.7486 10.0216 10.0216 11.5155 11.5155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5556 0.7644 ( 3627 PWs) bands (ev): -47.9076 -47.9076 -21.0225 -21.0225 -19.9661 -19.9661 -19.7936 -19.7936 -19.7830 -19.7830 -16.7036 -16.7036 -5.3436 -5.3436 -5.1288 -5.1288 -3.9477 -3.9477 -2.7714 -2.7714 0.8475 0.8475 1.2004 1.2004 6.6791 6.6791 7.3561 7.3561 10.9883 10.9883 11.3686 11.3686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5556-0.7919 ( 3629 PWs) bands (ev): -47.9076 -47.9076 -21.0203 -21.0203 -19.9675 -19.9675 -19.7961 -19.7961 -19.7826 -19.7826 -16.7025 -16.7025 -5.3279 -5.3279 -5.1390 -5.1390 -3.9145 -3.9145 -2.8149 -2.8149 0.7720 0.7720 1.2660 1.2660 6.8570 6.8570 7.2081 7.2081 11.0184 11.0184 11.3788 11.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5556-0.5695 ( 3616 PWs) bands (ev): -47.9077 -47.9077 -21.0282 -21.0282 -19.9668 -19.9668 -19.7976 -19.7976 -19.7783 -19.7783 -16.7056 -16.7056 -5.4231 -5.4231 -4.9491 -4.9491 -4.0105 -4.0105 -2.7694 -2.7694 0.6776 0.6776 1.4881 1.4881 6.7427 6.7427 7.5593 7.5593 10.0664 10.0664 11.4214 11.4214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5556-0.3472 ( 3623 PWs) bands (ev): -47.9081 -47.9081 -21.0414 -21.0414 -19.9643 -19.9643 -19.7956 -19.7956 -19.7748 -19.7748 -16.7110 -16.7110 -5.4015 -5.4015 -4.8550 -4.8550 -4.1629 -4.1629 -2.6777 -2.6777 0.7559 0.7559 1.5840 1.5840 6.7028 6.7028 7.8139 7.8139 9.4104 9.4104 11.5223 11.5223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5556-0.1249 ( 3620 PWs) bands (ev): -47.9083 -47.9083 -21.0521 -21.0521 -19.9615 -19.9615 -19.7918 -19.7918 -19.7735 -19.7735 -16.7155 -16.7155 -5.3151 -5.3151 -4.8779 -4.8779 -4.2716 -4.2716 -2.6003 -2.6003 0.9653 0.9653 1.4941 1.4941 6.6751 6.6751 7.8636 7.8636 9.2329 9.2329 11.6714 11.6714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3557-0.0000 ( 3603 PWs) bands (ev): -47.9090 -47.9090 -21.0782 -21.0782 -19.9592 -19.9592 -19.7909 -19.7909 -19.7658 -19.7658 -16.7257 -16.7257 -5.1261 -5.1261 -4.7867 -4.7867 -4.5034 -4.5034 -2.5360 -2.5360 1.2975 1.2975 1.5769 1.5769 6.7852 6.7852 8.1059 8.1059 8.4195 8.4195 11.6328 11.6332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3557 0.2223 ( 3619 PWs) bands (ev): -47.9088 -47.9088 -21.0706 -21.0706 -19.9599 -19.9599 -19.7914 -19.7914 -19.7679 -19.7679 -16.7227 -16.7227 -5.1997 -5.1997 -4.7916 -4.7916 -4.4415 -4.4415 -2.5521 -2.5521 1.1548 1.1548 1.5972 1.5972 6.7693 6.7693 8.0609 8.0609 8.5781 8.5781 11.6527 11.6527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3557 0.4446 ( 3620 PWs) bands (ev): -47.9083 -47.9083 -21.0521 -21.0521 -19.9615 -19.9615 -19.7918 -19.7918 -19.7735 -19.7735 -16.7155 -16.7155 -5.3151 -5.3151 -4.8779 -4.8779 -4.2716 -4.2716 -2.6003 -2.6003 0.9653 0.9653 1.4941 1.4941 6.6751 6.6751 7.8636 7.8636 9.2329 9.2329 11.6714 11.6714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3557 0.6670 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0334 -21.0334 -19.9634 -19.9634 -19.7908 -19.7908 -19.7803 -19.7803 -16.7081 -16.7081 -5.3669 -5.3669 -5.0286 -5.0286 -4.0838 -4.0838 -2.6667 -2.6667 0.9092 0.9092 1.2636 1.2636 6.5557 6.5557 7.6152 7.6152 10.2598 10.2598 11.4279 11.4279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3557-0.8893 ( 3630 PWs) bands (ev): -47.9076 -47.9076 -21.0256 -21.0256 -19.9642 -19.9642 -19.7892 -19.7892 -19.7843 -19.7843 -16.7051 -16.7051 -5.3606 -5.3606 -5.1183 -5.1183 -3.9989 -3.9989 -2.7020 -2.7020 0.9976 0.9976 1.0590 1.0590 6.5045 6.5045 7.5055 7.5055 10.8583 10.8583 11.3384 11.3384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3557-0.6670 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0334 -21.0334 -19.9634 -19.9634 -19.7908 -19.7908 -19.7803 -19.7803 -16.7081 -16.7081 -5.3669 -5.3669 -5.0286 -5.0286 -4.0838 -4.0838 -2.6667 -2.6667 0.9092 0.9092 1.2636 1.2636 6.5557 6.5557 7.6152 7.6152 10.2598 10.2598 11.4279 11.4279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3557-0.4446 ( 3620 PWs) bands (ev): -47.9083 -47.9083 -21.0521 -21.0521 -19.9615 -19.9615 -19.7918 -19.7918 -19.7735 -19.7735 -16.7155 -16.7155 -5.3151 -5.3151 -4.8779 -4.8779 -4.2716 -4.2716 -2.6003 -2.6003 0.9653 0.9653 1.4941 1.4941 6.6751 6.6751 7.8636 7.8636 9.2329 9.2329 11.6714 11.6714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3557-0.2223 ( 3619 PWs) bands (ev): -47.9088 -47.9088 -21.0706 -21.0706 -19.9599 -19.9599 -19.7914 -19.7914 -19.7679 -19.7679 -16.7227 -16.7227 -5.1997 -5.1997 -4.7916 -4.7916 -4.4415 -4.4415 -2.5521 -2.5521 1.1548 1.1548 1.5972 1.5972 6.7693 6.7693 8.0609 8.0609 8.5781 8.5781 11.6527 11.6527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3118-0.1949 ( 3607 PWs) bands (ev): -47.9088 -47.9088 -21.0726 -21.0726 -19.9583 -19.9583 -19.7895 -19.7895 -19.7673 -19.7673 -16.7255 -16.7255 -5.1975 -5.1975 -4.7892 -4.7892 -4.4333 -4.4333 -2.5778 -2.5778 1.2186 1.2186 1.5663 1.5663 6.7027 6.7027 8.1669 8.1669 8.5118 8.5118 11.4469 11.4469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3118 0.0274 ( 3610 PWs) bands (ev): -47.9090 -47.9090 -21.0791 -21.0791 -19.9580 -19.9580 -19.7893 -19.7893 -19.7660 -19.7660 -16.7297 -16.7297 -5.1051 -5.1051 -4.7899 -4.7899 -4.4583 -4.4583 -2.6276 -2.6276 1.3045 1.3045 1.6056 1.6056 6.8422 6.8422 8.0386 8.0386 8.4131 8.4131 11.0859 11.0859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3118 0.2498 ( 3616 PWs) bands (ev): -47.9088 -47.9088 -21.0699 -21.0699 -19.9596 -19.9596 -19.7908 -19.7908 -19.7686 -19.7686 -16.7266 -16.7266 -5.1696 -5.1696 -4.7989 -4.7989 -4.3591 -4.3591 -2.6967 -2.6967 1.1208 1.1208 1.6633 1.6633 6.9423 6.9423 7.8799 7.8799 8.5995 8.5995 11.0802 11.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3118 0.4721 ( 3622 PWs) bands (ev): -47.9083 -47.9083 -21.0500 -21.0500 -19.9623 -19.9623 -19.7928 -19.7928 -19.7739 -19.7739 -16.7179 -16.7179 -5.2869 -5.2869 -4.8854 -4.8854 -4.1702 -4.1702 -2.7632 -2.7632 0.9222 0.9222 1.5662 1.5662 6.8561 6.8561 7.7192 7.7192 9.2533 9.2533 11.2718 11.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3118-1.0842 ( 3633 PWs) bands (ev): -47.9078 -47.9078 -21.0312 -21.0312 -19.9645 -19.9645 -19.7931 -19.7931 -19.7798 -19.7798 -16.7088 -16.7088 -5.3460 -5.3460 -5.0370 -5.0370 -4.0046 -4.0046 -2.7857 -2.7857 0.8517 0.8517 1.3385 1.3385 6.6781 6.6781 7.5259 7.5259 10.3262 10.3262 11.3105 11.3105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3118-0.8619 ( 3636 PWs) bands (ev): -47.9076 -47.9076 -21.0247 -21.0247 -19.9648 -19.9648 -19.7907 -19.7907 -19.7838 -19.7838 -16.7046 -16.7046 -5.3563 -5.3563 -5.1209 -5.1209 -3.9836 -3.9836 -2.7230 -2.7230 0.9321 0.9321 1.1228 1.1228 6.5446 6.5446 7.4738 7.4738 10.9012 10.9012 11.3574 11.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3118-0.6395 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0343 -21.0343 -19.9629 -19.9629 -19.7898 -19.7898 -19.7806 -19.7806 -16.7078 -16.7078 -5.3762 -5.3762 -5.0250 -5.0250 -4.1108 -4.1108 -2.6238 -2.6238 0.9506 0.9506 1.2169 1.2169 6.5037 6.5037 7.6537 7.6537 10.2369 10.2369 11.5261 11.5261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3118-0.4172 ( 3616 PWs) bands (ev): -47.9083 -47.9083 -21.0541 -21.0541 -19.9603 -19.9603 -19.7901 -19.7901 -19.7729 -19.7729 -16.7165 -16.7165 -5.3237 -5.3237 -4.8744 -4.8744 -4.2932 -4.2932 -2.5695 -2.5695 1.0246 1.0246 1.4486 1.4486 6.5702 6.5702 7.9603 7.9603 9.2038 9.2038 11.8275 11.8275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1120-0.2923 ( 3610 PWs) bands (ev): -47.9090 -47.9090 -21.0791 -21.0791 -19.9580 -19.9580 -19.7893 -19.7893 -19.7660 -19.7660 -16.7297 -16.7297 -5.1051 -5.1051 -4.7899 -4.7899 -4.4583 -4.4583 -2.6276 -2.6276 1.3045 1.3045 1.6056 1.6056 6.8422 6.8422 8.0386 8.0386 8.4131 8.4131 11.0859 11.0859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1120-0.0700 ( 3610 PWs) bands (ev): -47.9095 -47.9095 -21.0988 -21.0988 -19.9547 -19.9547 -19.7865 -19.7865 -19.7608 -19.7608 -16.7426 -16.7426 -4.9140 -4.9140 -4.7353 -4.7353 -4.5653 -4.5653 -2.7091 -2.7091 1.5910 1.5910 1.6693 1.6693 6.8192 6.8192 8.0468 8.0468 8.1893 8.1893 10.4859 10.4859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1120 0.1523 ( 3603 PWs) bands (ev): -47.9095 -47.9095 -21.0998 -21.0998 -19.9533 -19.9533 -19.7847 -19.7847 -19.7611 -19.7611 -16.7467 -16.7467 -4.8917 -4.8917 -4.7423 -4.7423 -4.5114 -4.5114 -2.8025 -2.8025 1.5487 1.5487 1.7403 1.7403 6.8892 6.8892 7.9781 7.9781 8.1562 8.1562 10.3484 10.3484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1120 0.3747 ( 3608 PWs) bands (ev): -47.9090 -47.9090 -21.0813 -21.0813 -19.9551 -19.9551 -19.7854 -19.7854 -19.7664 -19.7664 -16.7394 -16.7394 -5.0643 -5.0643 -4.7975 -4.7975 -4.3071 -4.3071 -2.8813 -2.8813 1.3325 1.3325 1.6674 1.6674 6.9697 6.9697 7.9104 7.9104 8.3696 8.3696 10.6244 10.6244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1120-1.1816 ( 3616 PWs) bands (ev): -47.9083 -47.9083 -21.0542 -21.0542 -19.9591 -19.9591 -19.7887 -19.7887 -19.7726 -19.7726 -16.7250 -16.7250 -5.2813 -5.2813 -4.8832 -4.8832 -4.0801 -4.0801 -2.9086 -2.9086 1.0619 1.0619 1.5191 1.5191 6.6980 6.6980 7.8449 7.8449 9.2329 9.2329 11.1140 11.1140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1120-0.9593 ( 3639 PWs) bands (ev): -47.9078 -47.9078 -21.0343 -21.0343 -19.9628 -19.9628 -19.7922 -19.7922 -19.7771 -19.7771 -16.7120 -16.7120 -5.4305 -5.4305 -4.9437 -4.9437 -3.9845 -3.9845 -2.8257 -2.8257 0.8400 0.8400 1.4135 1.4135 6.4772 6.4772 7.7555 7.7555 10.0645 10.0645 11.4319 11.4320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1120-0.7370 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0334 -21.0334 -19.9636 -19.9636 -19.7929 -19.7929 -19.7779 -19.7779 -16.7081 -16.7081 -5.4432 -5.4432 -4.9418 -4.9418 -4.0792 -4.0792 -2.6767 -2.6767 0.7833 0.7833 1.4091 1.4091 6.4883 6.4883 7.7486 7.7486 10.0216 10.0216 11.5155 11.5155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1120-0.5146 ( 3620 PWs) bands (ev): -47.9083 -47.9083 -21.0521 -21.0521 -19.9615 -19.9615 -19.7918 -19.7918 -19.7735 -19.7735 -16.7155 -16.7155 -5.3151 -5.3151 -4.8779 -4.8779 -4.2716 -4.2716 -2.6003 -2.6003 0.9653 0.9653 1.4941 1.4941 6.6751 6.6751 7.8636 7.8636 9.2329 9.2329 11.6714 11.6714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0878-0.3898 ( 3616 PWs) bands (ev): -47.9088 -47.9088 -21.0699 -21.0699 -19.9596 -19.9596 -19.7908 -19.7908 -19.7686 -19.7686 -16.7266 -16.7266 -5.1696 -5.1696 -4.7989 -4.7989 -4.3591 -4.3591 -2.6967 -2.6967 1.1208 1.1208 1.6633 1.6633 6.9423 6.9423 7.8799 7.8799 8.5995 8.5995 11.0802 11.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0878-0.1674 ( 3603 PWs) bands (ev): -47.9095 -47.9095 -21.0998 -21.0998 -19.9533 -19.9533 -19.7847 -19.7847 -19.7611 -19.7611 -16.7467 -16.7467 -4.8917 -4.8917 -4.7423 -4.7423 -4.5114 -4.5114 -2.8025 -2.8025 1.5487 1.5487 1.7403 1.7403 6.8892 6.8892 7.9781 7.9781 8.1562 8.1562 10.3484 10.3484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0878 0.0549 ( 3604 PWs) bands (ev): -47.9098 -47.9098 -21.1137 -21.1137 -19.9490 -19.9490 -19.7801 -19.7801 -19.7578 -19.7578 -16.7595 -16.7595 -4.7257 -4.7257 -4.7131 -4.7131 -4.5604 -4.5604 -2.9267 -2.9267 1.7613 1.7613 1.7743 1.7743 6.7502 6.7502 8.0430 8.0430 8.0596 8.0596 9.9845 9.9845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0878 0.2772 ( 3603 PWs) bands (ev): -47.9095 -47.9095 -21.1039 -21.1039 -19.9491 -19.9491 -19.7793 -19.7793 -19.7610 -19.7610 -16.7575 -16.7575 -4.8694 -4.8694 -4.7437 -4.7437 -4.3592 -4.3592 -3.0321 -3.0321 1.6519 1.6519 1.7294 1.7294 6.9473 6.9473 7.9262 7.9262 8.0506 8.0506 10.1228 10.1228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0878-1.2791 ( 3611 PWs) bands (ev): -47.9088 -47.9088 -21.0757 -21.0757 -19.9541 -19.9541 -19.7837 -19.7837 -19.7675 -19.7675 -16.7417 -16.7417 -5.1382 -5.1382 -4.8010 -4.8010 -4.1038 -4.1038 -3.0834 -3.0834 1.3030 1.3030 1.6481 1.6481 6.8719 6.8719 7.9768 7.9768 8.4746 8.4746 10.5982 10.5982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0878-1.0567 ( 3621 PWs) bands (ev): -47.9081 -47.9081 -21.0456 -21.0456 -19.9608 -19.9608 -19.7912 -19.7912 -19.7730 -19.7730 -16.7215 -16.7215 -5.3817 -5.3817 -4.8565 -4.8565 -3.9446 -3.9446 -3.0078 -3.0078 0.9153 0.9153 1.5737 1.5737 6.5981 6.5981 7.8796 7.8796 9.4369 9.4369 11.2372 11.2372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0878-0.8344 ( 3622 PWs) bands (ev): -47.9078 -47.9078 -21.0313 -21.0313 -19.9649 -19.9649 -19.7962 -19.7962 -19.7761 -19.7761 -16.7088 -16.7088 -5.4846 -5.4846 -4.8785 -4.8785 -3.9908 -3.9908 -2.8095 -2.8095 0.6815 0.6815 1.5477 1.5477 6.5306 6.5306 7.8140 7.8140 9.8198 9.8198 11.5102 11.5102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0878-0.6121 ( 3623 PWs) bands (ev): -47.9081 -47.9081 -21.0414 -21.0414 -19.9643 -19.9643 -19.7956 -19.7956 -19.7748 -19.7748 -16.7110 -16.7110 -5.4015 -5.4015 -4.8550 -4.8550 -4.1629 -4.1629 -2.6777 -2.6777 0.7559 0.7559 1.5840 1.5840 6.7028 6.7028 7.8139 7.8139 9.4104 9.4104 11.5223 11.5223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877-0.4872 ( 3622 PWs) bands (ev): -47.9083 -47.9083 -21.0500 -21.0500 -19.9623 -19.9623 -19.7928 -19.7928 -19.7739 -19.7739 -16.7179 -16.7179 -5.2869 -5.2869 -4.8854 -4.8854 -4.1702 -4.1702 -2.7632 -2.7632 0.9222 0.9222 1.5662 1.5662 6.8561 6.8561 7.7192 7.7192 9.2533 9.2533 11.2718 11.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877-0.2649 ( 3608 PWs) bands (ev): -47.9090 -47.9090 -21.0813 -21.0813 -19.9551 -19.9551 -19.7854 -19.7854 -19.7664 -19.7664 -16.7394 -16.7394 -5.0643 -5.0643 -4.7975 -4.7975 -4.3071 -4.3071 -2.8813 -2.8813 1.3325 1.3325 1.6674 1.6674 6.9697 6.9697 7.9104 7.9104 8.3696 8.3696 10.6244 10.6244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877-0.0425 ( 3603 PWs) bands (ev): -47.9095 -47.9095 -21.1039 -21.1039 -19.9491 -19.9491 -19.7793 -19.7793 -19.7610 -19.7610 -16.7575 -16.7575 -4.8694 -4.8694 -4.7437 -4.7437 -4.3592 -4.3592 -3.0321 -3.0321 1.6519 1.6519 1.7294 1.7294 6.9473 6.9473 7.9262 7.9262 8.0506 8.0506 10.1228 10.1228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877 0.1798 ( 3595 PWs) bands (ev): -47.9095 -47.9095 -21.1048 -21.1048 -19.9478 -19.9478 -19.7771 -19.7771 -19.7616 -19.7616 -16.7616 -16.7616 -4.8575 -4.8575 -4.7506 -4.7506 -4.2557 -4.2557 -3.1641 -3.1641 1.6088 1.6088 1.8025 1.8025 7.0211 7.0211 7.8424 7.8424 8.0301 8.0301 10.0486 10.0486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877-1.3765 ( 3608 PWs) bands (ev): -47.9090 -47.9090 -21.0835 -21.0835 -19.9523 -19.9523 -19.7811 -19.7811 -19.7670 -19.7670 -16.7491 -16.7491 -5.0365 -5.0365 -4.8051 -4.8051 -4.0386 -4.0386 -3.2392 -3.2392 1.3743 1.3743 1.7196 1.7196 7.0881 7.0881 7.7896 7.7896 8.3198 8.3198 10.3686 10.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877-1.1542 ( 3617 PWs) bands (ev): -47.9083 -47.9083 -21.0522 -21.0522 -19.9598 -19.9598 -19.7897 -19.7897 -19.7731 -19.7731 -16.7275 -16.7275 -5.2600 -5.2600 -4.8905 -4.8905 -3.8699 -3.8699 -3.1774 -3.1774 1.0396 1.0396 1.5781 1.5781 6.8747 6.8747 7.6691 7.6691 9.2910 9.2910 10.9352 10.9352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877-0.9318 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0291 -21.0291 -19.9659 -19.9659 -19.7966 -19.7966 -19.7777 -19.7777 -16.7095 -16.7095 -5.4125 -5.4125 -4.9509 -4.9509 -3.8842 -3.8842 -2.9520 -2.9520 0.7444 0.7444 1.4874 1.4874 6.7311 6.7311 7.5496 7.5496 10.1413 10.1413 11.4562 11.4562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877-0.7095 ( 3616 PWs) bands (ev): -47.9077 -47.9077 -21.0282 -21.0282 -19.9668 -19.9668 -19.7976 -19.7976 -19.7783 -19.7783 -16.7056 -16.7056 -5.4231 -5.4231 -4.9491 -4.9491 -4.0105 -4.0105 -2.7694 -2.7694 0.6776 0.6776 1.4881 1.4881 6.7427 6.7427 7.5593 7.5593 10.0664 10.0664 11.4214 11.4214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1112 0.1949 ( 3633 PWs) bands (ev): -47.9078 -47.9078 -21.0312 -21.0312 -19.9645 -19.9645 -19.7931 -19.7931 -19.7798 -19.7798 -16.7088 -16.7088 -5.3460 -5.3460 -5.0370 -5.0370 -4.0046 -4.0046 -2.7857 -2.7857 0.8517 0.8517 1.3385 1.3385 6.6781 6.6781 7.5259 7.5259 10.3262 10.3262 11.3105 11.3105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1112 0.4172 ( 3616 PWs) bands (ev): -47.9083 -47.9083 -21.0542 -21.0542 -19.9591 -19.9591 -19.7887 -19.7887 -19.7726 -19.7726 -16.7250 -16.7250 -5.2813 -5.2813 -4.8832 -4.8832 -4.0801 -4.0801 -2.9086 -2.9086 1.0619 1.0619 1.5191 1.5191 6.6980 6.6980 7.8449 7.8449 9.2329 9.2329 11.1140 11.1140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1112 0.6395 ( 3611 PWs) bands (ev): -47.9088 -47.9088 -21.0757 -21.0757 -19.9541 -19.9541 -19.7837 -19.7837 -19.7675 -19.7675 -16.7417 -16.7417 -5.1382 -5.1382 -4.8010 -4.8010 -4.1038 -4.1038 -3.0834 -3.0834 1.3030 1.3030 1.6481 1.6481 6.8719 6.8719 7.9768 7.9768 8.4746 8.4746 10.5982 10.5982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1112 0.8619 ( 3608 PWs) bands (ev): -47.9090 -47.9090 -21.0835 -21.0835 -19.9523 -19.9523 -19.7811 -19.7811 -19.7670 -19.7670 -16.7491 -16.7491 -5.0365 -5.0365 -4.8051 -4.8051 -4.0386 -4.0386 -3.2392 -3.2392 1.3743 1.3743 1.7196 1.7196 7.0881 7.0881 7.7896 7.7896 8.3198 8.3198 10.3686 10.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1112-0.6944 ( 3599 PWs) bands (ev): -47.9087 -47.9087 -21.0730 -21.0730 -19.9551 -19.9551 -19.7844 -19.7844 -19.7693 -19.7693 -16.7427 -16.7427 -5.1167 -5.1167 -4.8105 -4.8105 -3.8986 -3.8986 -3.3266 -3.3266 1.2048 1.2048 1.7490 1.7490 7.1469 7.1469 7.6951 7.6951 8.5275 8.5275 10.4871 10.4871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1112-0.4721 ( 3611 PWs) bands (ev): -47.9082 -47.9082 -21.0501 -21.0501 -19.9610 -19.9610 -19.7913 -19.7913 -19.7736 -19.7736 -16.7264 -16.7264 -5.2514 -5.2514 -4.8944 -4.8944 -3.8035 -3.8035 -3.2522 -3.2522 0.9865 0.9865 1.6182 1.6182 7.0315 7.0315 7.5397 7.5397 9.3017 9.3017 10.9030 10.9030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1112-0.2498 ( 3632 PWs) bands (ev): -47.9078 -47.9078 -21.0282 -21.0282 -19.9662 -19.9662 -19.7961 -19.7961 -19.7792 -19.7792 -16.7097 -16.7097 -5.3199 -5.3199 -5.0491 -5.0491 -3.8337 -3.8337 -3.0156 -3.0156 0.8289 0.8289 1.3940 1.3940 7.0184 7.0184 7.1991 7.1991 10.4972 10.4972 11.3412 11.3412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1112-0.0274 ( 3629 PWs) bands (ev): -47.9076 -47.9076 -21.0203 -21.0203 -19.9675 -19.9675 -19.7961 -19.7961 -19.7826 -19.7826 -16.7025 -16.7025 -5.3279 -5.3279 -5.1390 -5.1390 -3.9145 -3.9145 -2.8149 -2.8149 0.7720 0.7720 1.2660 1.2660 6.8570 6.8570 7.2081 7.2081 11.0184 11.0184 11.3788 11.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9113 0.0974 ( 3636 PWs) bands (ev): -47.9076 -47.9076 -21.0247 -21.0247 -19.9648 -19.9648 -19.7907 -19.7907 -19.7838 -19.7838 -16.7046 -16.7046 -5.3563 -5.3563 -5.1209 -5.1209 -3.9836 -3.9836 -2.7230 -2.7230 0.9321 0.9321 1.1228 1.1228 6.5446 6.5446 7.4738 7.4738 10.9012 10.9012 11.3574 11.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9113 0.3198 ( 3639 PWs) bands (ev): -47.9078 -47.9078 -21.0343 -21.0343 -19.9628 -19.9628 -19.7922 -19.7922 -19.7771 -19.7771 -16.7120 -16.7120 -5.4305 -5.4305 -4.9437 -4.9437 -3.9845 -3.9845 -2.8257 -2.8257 0.8400 0.8400 1.4135 1.4135 6.4772 6.4772 7.7555 7.7555 10.0645 10.0645 11.4319 11.4319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9113 0.5421 ( 3621 PWs) bands (ev): -47.9081 -47.9081 -21.0456 -21.0456 -19.9608 -19.9608 -19.7912 -19.7912 -19.7730 -19.7730 -16.7215 -16.7215 -5.3817 -5.3817 -4.8565 -4.8565 -3.9446 -3.9446 -3.0078 -3.0078 0.9153 0.9153 1.5737 1.5737 6.5981 6.5981 7.8796 7.8796 9.4369 9.4369 11.2372 11.2373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9113 0.7644 ( 3617 PWs) bands (ev): -47.9083 -47.9083 -21.0522 -21.0522 -19.9598 -19.9598 -19.7897 -19.7897 -19.7731 -19.7731 -16.7275 -16.7275 -5.2600 -5.2600 -4.8905 -4.8905 -3.8699 -3.8699 -3.1774 -3.1774 1.0396 1.0396 1.5781 1.5781 6.8747 6.8747 7.6691 7.6691 9.2910 9.2910 10.9352 10.9352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9113-0.7919 ( 3611 PWs) bands (ev): -47.9082 -47.9082 -21.0501 -21.0501 -19.9610 -19.9610 -19.7913 -19.7913 -19.7736 -19.7736 -16.7264 -16.7264 -5.2514 -5.2514 -4.8944 -4.8944 -3.8035 -3.8035 -3.2522 -3.2522 0.9865 0.9865 1.6182 1.6182 7.0315 7.0315 7.5397 7.5397 9.3017 9.3017 10.9030 10.9031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9113-0.5695 ( 3633 PWs) bands (ev): -47.9081 -47.9081 -21.0406 -21.0406 -19.9639 -19.9639 -19.7952 -19.7952 -19.7744 -19.7744 -16.7189 -16.7189 -5.3647 -5.3647 -4.8630 -4.8630 -3.8163 -3.8163 -3.1580 -3.1580 0.8190 0.8190 1.6423 1.6423 6.8495 6.8495 7.6869 7.6869 9.4699 9.4699 11.1550 11.1550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9113-0.3472 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0291 -21.0291 -19.9659 -19.9659 -19.7966 -19.7966 -19.7777 -19.7777 -16.7095 -16.7095 -5.4125 -5.4125 -4.9509 -4.9509 -3.8842 -3.8842 -2.9520 -2.9520 0.7444 0.7444 1.4874 1.4874 6.7311 6.7311 7.5496 7.5496 10.1413 10.1413 11.4562 11.4562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9113-0.1249 ( 3627 PWs) bands (ev): -47.9076 -47.9076 -21.0225 -21.0225 -19.9661 -19.9661 -19.7936 -19.7936 -19.7830 -19.7830 -16.7036 -16.7036 -5.3436 -5.3436 -5.1288 -5.1288 -3.9477 -3.9477 -2.7714 -2.7714 0.8475 0.8475 1.2004 1.2004 6.6791 6.6791 7.3561 7.3561 10.9883 10.9883 11.3686 11.3686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7115-0.0000 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0343 -21.0343 -19.9629 -19.9629 -19.7898 -19.7898 -19.7806 -19.7806 -16.7078 -16.7078 -5.3762 -5.3762 -5.0250 -5.0250 -4.1108 -4.1108 -2.6238 -2.6238 0.9506 0.9506 1.2169 1.2169 6.5037 6.5037 7.6537 7.6537 10.2369 10.2369 11.5261 11.5261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7115 0.2223 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0334 -21.0334 -19.9636 -19.9636 -19.7929 -19.7929 -19.7779 -19.7779 -16.7081 -16.7081 -5.4432 -5.4432 -4.9418 -4.9418 -4.0792 -4.0792 -2.6767 -2.6767 0.7833 0.7833 1.4091 1.4091 6.4883 6.4883 7.7486 7.7486 10.0216 10.0216 11.5155 11.5155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7115 0.4446 ( 3622 PWs) bands (ev): -47.9078 -47.9078 -21.0313 -21.0313 -19.9649 -19.9649 -19.7962 -19.7962 -19.7761 -19.7761 -16.7088 -16.7088 -5.4846 -5.4846 -4.8785 -4.8785 -3.9908 -3.9908 -2.8095 -2.8095 0.6815 0.6815 1.5477 1.5477 6.5306 6.5306 7.8140 7.8140 9.8198 9.8198 11.5102 11.5102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7115 0.6670 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0291 -21.0291 -19.9659 -19.9659 -19.7966 -19.7966 -19.7777 -19.7777 -16.7095 -16.7095 -5.4125 -5.4125 -4.9509 -4.9509 -3.8842 -3.8842 -2.9520 -2.9520 0.7444 0.7444 1.4874 1.4874 6.7311 6.7311 7.5496 7.5496 10.1413 10.1413 11.4562 11.4563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7115-0.8893 ( 3632 PWs) bands (ev): -47.9078 -47.9078 -21.0282 -21.0282 -19.9662 -19.9662 -19.7961 -19.7961 -19.7792 -19.7792 -16.7097 -16.7097 -5.3199 -5.3199 -5.0491 -5.0491 -3.8337 -3.8337 -3.0156 -3.0156 0.8289 0.8289 1.3940 1.3940 7.0184 7.0184 7.1991 7.1991 10.4972 10.4972 11.3412 11.3412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7115-0.6670 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0291 -21.0291 -19.9659 -19.9659 -19.7966 -19.7966 -19.7777 -19.7777 -16.7095 -16.7095 -5.4125 -5.4125 -4.9509 -4.9509 -3.8842 -3.8842 -2.9520 -2.9520 0.7444 0.7444 1.4874 1.4874 6.7311 6.7311 7.5496 7.5496 10.1413 10.1413 11.4562 11.4562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7115-0.4446 ( 3622 PWs) bands (ev): -47.9078 -47.9078 -21.0313 -21.0313 -19.9649 -19.9649 -19.7962 -19.7962 -19.7761 -19.7761 -16.7088 -16.7088 -5.4846 -5.4846 -4.8785 -4.8785 -3.9908 -3.9908 -2.8095 -2.8095 0.6815 0.6815 1.5477 1.5477 6.5306 6.5306 7.8140 7.8140 9.8198 9.8198 11.5102 11.5102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7115-0.2223 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0334 -21.0334 -19.9636 -19.9636 -19.7929 -19.7929 -19.7779 -19.7779 -16.7081 -16.7081 -5.4432 -5.4432 -4.9418 -4.9418 -4.0792 -4.0792 -2.6767 -2.6767 0.7833 0.7833 1.4091 1.4091 6.4883 6.4883 7.7486 7.7486 10.0216 10.0216 11.5155 11.5155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5117-0.0974 ( 3616 PWs) bands (ev): -47.9083 -47.9083 -21.0541 -21.0541 -19.9603 -19.9603 -19.7901 -19.7901 -19.7729 -19.7729 -16.7165 -16.7165 -5.3237 -5.3237 -4.8744 -4.8744 -4.2932 -4.2932 -2.5695 -2.5695 1.0246 1.0246 1.4486 1.4486 6.5702 6.5702 7.9603 7.9603 9.2038 9.2038 11.8275 11.8275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5117 0.1249 ( 3620 PWs) bands (ev): -47.9083 -47.9083 -21.0521 -21.0521 -19.9615 -19.9615 -19.7918 -19.7918 -19.7735 -19.7735 -16.7155 -16.7155 -5.3151 -5.3151 -4.8779 -4.8779 -4.2716 -4.2716 -2.6003 -2.6003 0.9653 0.9653 1.4941 1.4941 6.6751 6.6751 7.8636 7.8636 9.2329 9.2329 11.6714 11.6714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5117 0.3472 ( 3623 PWs) bands (ev): -47.9081 -47.9081 -21.0414 -21.0414 -19.9643 -19.9643 -19.7956 -19.7956 -19.7748 -19.7748 -16.7110 -16.7110 -5.4015 -5.4015 -4.8550 -4.8550 -4.1629 -4.1629 -2.6777 -2.6777 0.7559 0.7559 1.5840 1.5840 6.7028 6.7028 7.8139 7.8139 9.4104 9.4104 11.5223 11.5223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5117 0.5695 ( 3616 PWs) bands (ev): -47.9077 -47.9077 -21.0282 -21.0282 -19.9668 -19.9668 -19.7976 -19.7976 -19.7783 -19.7783 -16.7056 -16.7056 -5.4231 -5.4231 -4.9491 -4.9491 -4.0105 -4.0105 -2.7694 -2.7694 0.6776 0.6776 1.4881 1.4881 6.7427 6.7427 7.5593 7.5593 10.0664 10.0664 11.4214 11.4214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5117-0.9867 ( 3629 PWs) bands (ev): -47.9076 -47.9076 -21.0203 -21.0203 -19.9675 -19.9675 -19.7961 -19.7961 -19.7826 -19.7826 -16.7025 -16.7025 -5.3279 -5.3279 -5.1390 -5.1390 -3.9145 -3.9145 -2.8149 -2.8149 0.7720 0.7720 1.2660 1.2660 6.8570 6.8570 7.2081 7.2081 11.0184 11.0184 11.3788 11.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5117-0.7644 ( 3627 PWs) bands (ev): -47.9076 -47.9076 -21.0225 -21.0225 -19.9661 -19.9661 -19.7936 -19.7936 -19.7830 -19.7830 -16.7036 -16.7036 -5.3436 -5.3436 -5.1288 -5.1288 -3.9477 -3.9477 -2.7714 -2.7714 0.8475 0.8475 1.2004 1.2004 6.6791 6.6791 7.3561 7.3561 10.9883 10.9883 11.3686 11.3686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5117-0.5421 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0334 -21.0334 -19.9636 -19.9636 -19.7929 -19.7929 -19.7779 -19.7779 -16.7081 -16.7081 -5.4432 -5.4432 -4.9418 -4.9418 -4.0792 -4.0792 -2.6767 -2.6767 0.7833 0.7833 1.4091 1.4091 6.4883 6.4883 7.7486 7.7486 10.0216 10.0216 11.5155 11.5155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5117-0.3198 ( 3613 PWs) bands (ev): -47.9080 -47.9080 -21.0465 -21.0465 -19.9612 -19.9612 -19.7915 -19.7915 -19.7736 -19.7736 -16.7134 -16.7134 -5.4198 -5.4198 -4.8484 -4.8484 -4.2211 -4.2211 -2.5970 -2.5970 0.8535 0.8535 1.5173 1.5173 6.4685 6.4685 8.0090 8.0090 9.3562 9.3562 11.7278 11.7278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4677-0.2923 ( 3626 PWs) bands (ev): -47.9081 -47.9081 -21.0498 -21.0498 -19.9590 -19.9590 -19.7889 -19.7889 -19.7724 -19.7724 -16.7176 -16.7176 -5.4188 -5.4188 -4.8461 -4.8461 -4.2078 -4.2078 -2.6330 -2.6330 0.9346 0.9346 1.4875 1.4875 6.3660 6.3660 8.1118 8.1118 9.3053 9.3053 11.6137 11.6137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4677-0.0700 ( 3624 PWs) bands (ev): -47.9083 -47.9083 -21.0550 -21.0550 -19.9593 -19.9593 -19.7889 -19.7889 -19.7726 -19.7726 -16.7204 -16.7204 -5.3077 -5.3077 -4.8767 -4.8767 -4.2316 -4.2316 -2.6802 -2.6802 1.0576 1.0576 1.4635 1.4635 6.5862 6.5862 7.9517 7.9517 9.1967 9.1967 11.4377 11.4377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4677 0.1523 ( 3622 PWs) bands (ev): -47.9083 -47.9083 -21.0500 -21.0500 -19.9623 -19.9623 -19.7928 -19.7928 -19.7739 -19.7739 -16.7179 -16.7179 -5.2869 -5.2869 -4.8854 -4.8854 -4.1702 -4.1702 -2.7632 -2.7632 0.9222 0.9222 1.5662 1.5662 6.8561 6.8561 7.7192 7.7192 9.2533 9.2533 11.2718 11.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4677 0.3747 ( 3608 PWs) bands (ev): -47.9080 -47.9080 -21.0375 -21.0375 -19.9664 -19.9664 -19.7984 -19.7984 -19.7752 -19.7752 -16.7115 -16.7115 -5.3753 -5.3753 -4.8619 -4.8619 -4.0447 -4.0447 -2.8501 -2.8501 0.7006 0.7006 1.6500 1.6500 6.9502 6.9502 7.6421 7.6421 9.4219 9.4219 11.2801 11.2801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4677-1.1816 ( 3612 PWs) bands (ev): -47.9077 -47.9077 -21.0248 -21.0248 -19.9689 -19.9689 -19.8005 -19.8005 -19.7784 -19.7784 -16.7049 -16.7049 -5.4043 -5.4043 -4.9552 -4.9552 -3.9237 -3.9237 -2.8880 -2.8880 0.6214 0.6214 1.5431 1.5431 6.9666 6.9666 7.4029 7.4029 10.0789 10.0789 11.3817 11.3817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4677-0.9593 ( 3631 PWs) bands (ev): -47.9076 -47.9076 -21.0194 -21.0194 -19.9681 -19.9681 -19.7971 -19.7971 -19.7825 -19.7825 -16.7021 -16.7021 -5.3204 -5.3204 -5.1438 -5.1438 -3.9021 -3.9021 -2.8310 -2.8310 0.7394 0.7394 1.2940 1.2940 6.9278 6.9278 7.1590 7.1590 11.0118 11.0118 11.4297 11.4297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4677-0.7370 ( 3636 PWs) bands (ev): -47.9076 -47.9076 -21.0247 -21.0247 -19.9648 -19.9648 -19.7907 -19.7907 -19.7838 -19.7838 -16.7046 -16.7046 -5.3563 -5.3563 -5.1209 -5.1209 -3.9836 -3.9836 -2.7230 -2.7230 0.9321 0.9321 1.1228 1.1228 6.5446 6.5446 7.4738 7.4738 10.9012 10.9012 11.3574 11.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4677-0.5146 ( 3638 PWs) bands (ev): -47.9078 -47.9078 -21.0373 -21.0373 -19.9612 -19.9612 -19.7895 -19.7895 -19.7772 -19.7772 -16.7111 -16.7111 -5.4514 -5.4514 -4.9377 -4.9377 -4.1069 -4.1069 -2.6453 -2.6453 0.8716 0.8716 1.3529 1.3529 6.3384 6.3384 7.8750 7.8750 9.9576 9.9576 11.5110 11.5110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2679-0.3898 ( 3624 PWs) bands (ev): -47.9083 -47.9083 -21.0550 -21.0550 -19.9593 -19.9593 -19.7889 -19.7889 -19.7726 -19.7726 -16.7204 -16.7204 -5.3077 -5.3077 -4.8767 -4.8767 -4.2316 -4.2316 -2.6802 -2.6802 1.0576 1.0576 1.4635 1.4635 6.5862 6.5862 7.9517 7.9517 9.1967 9.1967 11.4376 11.4377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2679-0.1674 ( 3607 PWs) bands (ev): -47.9088 -47.9088 -21.0748 -21.0748 -19.9559 -19.9559 -19.7864 -19.7864 -19.7670 -19.7670 -16.7334 -16.7334 -5.1684 -5.1684 -4.7931 -4.7931 -4.3250 -4.3250 -2.7696 -2.7696 1.2785 1.2785 1.5870 1.5870 6.7512 6.7512 8.1318 8.1318 8.4642 8.4642 10.9210 10.9210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2679 0.0549 ( 3608 PWs) bands (ev): -47.9090 -47.9090 -21.0813 -21.0813 -19.9551 -19.9551 -19.7854 -19.7854 -19.7664 -19.7664 -16.7394 -16.7394 -5.0643 -5.0643 -4.7975 -4.7975 -4.3071 -4.3071 -2.8813 -2.8813 1.3325 1.3325 1.6674 1.6674 6.9697 6.9697 7.9104 7.9104 8.3696 8.3696 10.6244 10.6244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2679 0.2772 ( 3615 PWs) bands (ev): -47.9088 -47.9088 -21.0709 -21.0709 -19.9575 -19.9575 -19.7880 -19.7880 -19.7692 -19.7692 -16.7349 -16.7349 -5.1338 -5.1338 -4.8067 -4.8067 -4.1744 -4.1744 -2.9785 -2.9785 1.1402 1.1402 1.7269 1.7269 7.1153 7.1153 7.7297 7.7297 8.5654 8.5654 10.6815 10.6815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2679-1.2791 ( 3622 PWs) bands (ev): -47.9083 -47.9083 -21.0492 -21.0492 -19.9621 -19.9621 -19.7926 -19.7926 -19.7740 -19.7740 -16.7225 -16.7225 -5.2606 -5.2606 -4.8924 -4.8924 -3.9914 -3.9914 -3.0180 -3.0180 0.9324 0.9324 1.6167 1.6167 7.0079 7.0079 7.5915 7.5915 9.2718 9.2718 11.0049 11.0049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2679-1.0567 ( 3627 PWs) bands (ev): -47.9078 -47.9078 -21.0291 -21.0291 -19.9657 -19.9657 -19.7952 -19.7952 -19.7794 -19.7794 -16.7095 -16.7095 -5.3271 -5.3271 -5.0455 -5.0455 -3.8949 -3.8949 -2.9368 -2.9368 0.8295 0.8295 1.3831 1.3831 6.8492 6.8492 7.3714 7.3714 10.4341 10.4341 11.3010 11.3010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2679-0.8344 ( 3627 PWs) bands (ev): -47.9076 -47.9076 -21.0225 -21.0225 -19.9661 -19.9661 -19.7936 -19.7936 -19.7830 -19.7830 -16.7036 -16.7036 -5.3436 -5.3436 -5.1288 -5.1288 -3.9477 -3.9477 -2.7714 -2.7714 0.8475 0.8475 1.2004 1.2004 6.6791 6.6791 7.3561 7.3561 10.9883 10.9883 11.3686 11.3686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2679-0.6121 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0334 -21.0334 -19.9634 -19.9634 -19.7908 -19.7908 -19.7803 -19.7803 -16.7081 -16.7081 -5.3669 -5.3669 -5.0286 -5.0286 -4.0838 -4.0838 -2.6667 -2.6667 0.9092 0.9092 1.2636 1.2636 6.5557 6.5557 7.6152 7.6152 10.2598 10.2598 11.4279 11.4279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0681-0.4872 ( 3622 PWs) bands (ev): -47.9083 -47.9083 -21.0500 -21.0500 -19.9623 -19.9623 -19.7928 -19.7928 -19.7739 -19.7739 -16.7179 -16.7179 -5.2869 -5.2869 -4.8854 -4.8854 -4.1702 -4.1702 -2.7632 -2.7632 0.9222 0.9222 1.5662 1.5662 6.8561 6.8561 7.7192 7.7192 9.2533 9.2533 11.2718 11.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0681-0.2649 ( 3608 PWs) bands (ev): -47.9090 -47.9090 -21.0813 -21.0813 -19.9551 -19.9551 -19.7854 -19.7854 -19.7664 -19.7664 -16.7394 -16.7394 -5.0643 -5.0643 -4.7975 -4.7975 -4.3071 -4.3071 -2.8813 -2.8813 1.3325 1.3325 1.6674 1.6674 6.9697 6.9697 7.9104 7.9104 8.3696 8.3696 10.6244 10.6244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0681-0.0425 ( 3603 PWs) bands (ev): -47.9095 -47.9095 -21.1039 -21.1039 -19.9491 -19.9491 -19.7793 -19.7793 -19.7610 -19.7610 -16.7575 -16.7575 -4.8694 -4.8694 -4.7437 -4.7437 -4.3592 -4.3592 -3.0321 -3.0321 1.6519 1.6519 1.7294 1.7294 6.9473 6.9473 7.9262 7.9262 8.0506 8.0506 10.1228 10.1228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0681 0.1798 ( 3595 PWs) bands (ev): -47.9095 -47.9095 -21.1048 -21.1048 -19.9478 -19.9478 -19.7771 -19.7771 -19.7616 -19.7616 -16.7616 -16.7616 -4.8575 -4.8575 -4.7506 -4.7506 -4.2557 -4.2557 -3.1641 -3.1641 1.6088 1.6088 1.8025 1.8025 7.0211 7.0211 7.8424 7.8424 8.0301 8.0301 10.0486 10.0486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0681-1.3765 ( 3608 PWs) bands (ev): -47.9090 -47.9090 -21.0835 -21.0835 -19.9523 -19.9523 -19.7811 -19.7811 -19.7670 -19.7670 -16.7491 -16.7491 -5.0365 -5.0365 -4.8051 -4.8051 -4.0386 -4.0386 -3.2392 -3.2392 1.3743 1.3743 1.7196 1.7196 7.0881 7.0881 7.7896 7.7896 8.3198 8.3198 10.3686 10.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0681-1.1542 ( 3617 PWs) bands (ev): -47.9083 -47.9083 -21.0522 -21.0522 -19.9598 -19.9598 -19.7897 -19.7897 -19.7731 -19.7731 -16.7275 -16.7275 -5.2600 -5.2600 -4.8905 -4.8905 -3.8699 -3.8699 -3.1774 -3.1774 1.0396 1.0396 1.5781 1.5781 6.8747 6.8747 7.6691 7.6691 9.2910 9.2910 10.9352 10.9352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0681-0.9318 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0291 -21.0291 -19.9659 -19.9659 -19.7966 -19.7966 -19.7777 -19.7777 -16.7095 -16.7095 -5.4125 -5.4125 -4.9509 -4.9509 -3.8842 -3.8842 -2.9520 -2.9520 0.7444 0.7444 1.4874 1.4874 6.7311 6.7311 7.5496 7.5496 10.1413 10.1413 11.4563 11.4564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0681-0.7095 ( 3616 PWs) bands (ev): -47.9077 -47.9077 -21.0282 -21.0282 -19.9668 -19.9668 -19.7976 -19.7976 -19.7783 -19.7783 -16.7056 -16.7056 -5.4231 -5.4231 -4.9491 -4.9491 -4.0105 -4.0105 -2.7694 -2.7694 0.6776 0.6776 1.4881 1.4881 6.7427 6.7427 7.5593 7.5593 10.0664 10.0664 11.4214 11.4214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1318-0.5846 ( 3608 PWs) bands (ev): -47.9080 -47.9080 -21.0375 -21.0375 -19.9664 -19.9664 -19.7984 -19.7984 -19.7752 -19.7752 -16.7115 -16.7115 -5.3753 -5.3753 -4.8619 -4.8619 -4.0447 -4.0447 -2.8501 -2.8501 0.7006 0.7006 1.6500 1.6500 6.9502 6.9502 7.6421 7.6421 9.4219 9.4219 11.2801 11.2801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1318-0.3623 ( 3615 PWs) bands (ev): -47.9088 -47.9088 -21.0709 -21.0709 -19.9575 -19.9575 -19.7880 -19.7880 -19.7692 -19.7692 -16.7349 -16.7349 -5.1338 -5.1338 -4.8067 -4.8067 -4.1744 -4.1744 -2.9785 -2.9785 1.1402 1.1402 1.7269 1.7269 7.1153 7.1153 7.7297 7.7297 8.5654 8.5654 10.6815 10.6815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1318-0.1400 ( 3595 PWs) bands (ev): -47.9095 -47.9095 -21.1048 -21.1048 -19.9478 -19.9478 -19.7771 -19.7771 -19.7616 -19.7616 -16.7616 -16.7616 -4.8575 -4.8575 -4.7506 -4.7506 -4.2557 -4.2557 -3.1641 -3.1641 1.6088 1.6088 1.8025 1.8025 7.0211 7.0211 7.8424 7.8424 8.0301 8.0301 10.0486 10.0486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1318 0.0823 ( 3610 PWs) bands (ev): -47.9098 -47.9098 -21.1198 -21.1198 -19.9429 -19.9429 -19.7716 -19.7716 -19.7578 -19.7578 -16.7760 -16.7760 -4.7343 -4.7343 -4.7218 -4.7218 -4.2126 -4.2126 -3.3331 -3.3331 1.8240 1.8240 1.8372 1.8372 6.8535 6.8535 7.9048 7.9048 7.9207 7.9207 9.7729 9.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1318-1.4739 ( 3601 PWs) bands (ev): -47.9095 -47.9095 -21.1076 -21.1076 -19.9451 -19.9451 -19.7729 -19.7729 -19.7616 -19.7616 -16.7693 -16.7693 -4.8541 -4.8541 -4.7517 -4.7517 -4.0156 -4.0156 -3.4459 -3.4459 1.6841 1.6841 1.7944 1.7944 7.0515 7.0515 7.8710 7.8710 7.8944 7.8944 9.9518 9.9518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1318-1.2516 ( 3612 PWs) bands (ev): -47.9088 -47.9088 -21.0750 -21.0750 -19.9537 -19.9537 -19.7827 -19.7827 -19.7686 -19.7686 -16.7456 -16.7456 -5.1200 -5.1200 -4.8082 -4.8082 -3.8165 -3.8165 -3.4218 -3.4218 1.2736 1.2736 1.7156 1.7156 7.0278 7.0278 7.7962 7.7962 8.5061 8.5061 10.4643 10.4643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1318-1.0293 ( 3633 PWs) bands (ev): -47.9081 -47.9081 -21.0406 -21.0406 -19.9639 -19.9639 -19.7952 -19.7952 -19.7744 -19.7744 -16.7189 -16.7189 -5.3647 -5.3647 -4.8630 -4.8630 -3.8163 -3.8163 -3.1580 -3.1580 0.8190 0.8190 1.6423 1.6423 6.8495 6.8495 7.6869 7.6869 9.4699 9.4699 11.1550 11.1550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1318-0.8070 ( 3615 PWs) bands (ev): -47.9077 -47.9077 -21.0248 -21.0248 -19.9691 -19.9691 -19.8016 -19.8016 -19.7770 -19.7770 -16.7049 -16.7049 -5.4651 -5.4651 -4.8850 -4.8850 -3.9142 -3.9142 -2.9023 -2.9023 0.5680 0.5680 1.6156 1.6156 6.8206 6.8206 7.6253 7.6253 9.8138 9.8138 11.5199 11.5199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2671 0.0974 ( 3612 PWs) bands (ev): -47.9077 -47.9077 -21.0248 -21.0248 -19.9689 -19.9689 -19.8005 -19.8005 -19.7784 -19.7784 -16.7049 -16.7049 -5.4043 -5.4043 -4.9552 -4.9552 -3.9237 -3.9237 -2.8880 -2.8880 0.6214 0.6214 1.5431 1.5431 6.9666 6.9666 7.4029 7.4029 10.0789 10.0789 11.3816 11.3817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2671 0.3198 ( 3622 PWs) bands (ev): -47.9083 -47.9083 -21.0492 -21.0492 -19.9621 -19.9621 -19.7926 -19.7926 -19.7740 -19.7740 -16.7225 -16.7225 -5.2606 -5.2606 -4.8924 -4.8924 -3.9914 -3.9914 -3.0180 -3.0180 0.9324 0.9324 1.6167 1.6167 7.0079 7.0079 7.5915 7.5915 9.2718 9.2718 11.0049 11.0049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2671 0.5421 ( 3608 PWs) bands (ev): -47.9090 -47.9090 -21.0835 -21.0835 -19.9523 -19.9523 -19.7811 -19.7811 -19.7670 -19.7670 -16.7491 -16.7491 -5.0365 -5.0365 -4.8051 -4.8051 -4.0386 -4.0386 -3.2392 -3.2392 1.3743 1.3743 1.7196 1.7196 7.0881 7.0881 7.7896 7.7896 8.3198 8.3198 10.3687 10.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2671 0.7644 ( 3601 PWs) bands (ev): -47.9095 -47.9095 -21.1076 -21.1076 -19.9451 -19.9451 -19.7729 -19.7729 -19.7616 -19.7616 -16.7693 -16.7693 -4.8541 -4.8541 -4.7517 -4.7517 -4.0156 -4.0156 -3.4459 -3.4459 1.6841 1.6841 1.7944 1.7944 7.0515 7.0515 7.8710 7.8710 7.8944 7.8944 9.9518 9.9518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2671-0.7919 ( 3597 PWs) bands (ev): -47.9095 -47.9095 -21.1080 -21.1080 -19.9446 -19.9446 -19.7718 -19.7718 -19.7621 -19.7621 -16.7710 -16.7710 -4.8507 -4.8507 -4.7545 -4.7545 -3.8812 -3.8812 -3.5904 -3.5904 1.6659 1.6659 1.8253 1.8253 7.0839 7.0839 7.8066 7.8066 7.9136 7.9136 9.9299 9.9299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2671-0.5695 ( 3602 PWs) bands (ev): -47.9090 -47.9090 -21.0844 -21.0844 -19.9511 -19.9511 -19.7791 -19.7791 -19.7674 -19.7674 -16.7531 -16.7531 -5.0281 -5.0281 -4.8082 -4.8082 -3.7630 -3.7630 -3.5486 -3.5486 1.3957 1.3957 1.7383 1.7383 7.1405 7.1405 7.7270 7.7270 8.3052 8.3052 10.2926 10.2926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2671-0.3472 ( 3611 PWs) bands (ev): -47.9082 -47.9082 -21.0501 -21.0501 -19.9610 -19.9610 -19.7913 -19.7913 -19.7736 -19.7736 -16.7264 -16.7264 -5.2514 -5.2514 -4.8944 -4.8944 -3.8035 -3.8035 -3.2522 -3.2522 0.9865 0.9865 1.6182 1.6182 7.0315 7.0315 7.5397 7.5397 9.3017 9.3017 10.9030 10.9030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2671-0.1249 ( 3620 PWs) bands (ev): -47.9078 -47.9078 -21.0251 -21.0251 -19.9685 -19.9685 -19.8001 -19.8001 -19.7781 -19.7781 -16.7065 -16.7065 -5.4005 -5.4005 -4.9560 -4.9560 -3.8595 -3.8595 -2.9763 -2.9763 0.6517 0.6517 1.5416 1.5416 6.9740 6.9740 7.3798 7.3798 10.1154 10.1154 11.4571 11.4571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0672-0.0000 ( 3631 PWs) bands (ev): -47.9076 -47.9076 -21.0194 -21.0194 -19.9681 -19.9681 -19.7971 -19.7971 -19.7825 -19.7825 -16.7021 -16.7021 -5.3204 -5.3204 -5.1438 -5.1438 -3.9021 -3.9021 -2.8310 -2.8310 0.7394 0.7394 1.2940 1.2940 6.9278 6.9278 7.1590 7.1590 11.0118 11.0118 11.4297 11.4297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0672 0.2223 ( 3627 PWs) bands (ev): -47.9078 -47.9078 -21.0291 -21.0291 -19.9657 -19.9657 -19.7952 -19.7952 -19.7794 -19.7794 -16.7095 -16.7095 -5.3271 -5.3271 -5.0455 -5.0455 -3.8949 -3.8949 -2.9368 -2.9368 0.8295 0.8295 1.3831 1.3831 6.8492 6.8492 7.3714 7.3714 10.4341 10.4341 11.3010 11.3010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0672 0.4446 ( 3617 PWs) bands (ev): -47.9083 -47.9083 -21.0522 -21.0522 -19.9598 -19.9598 -19.7897 -19.7897 -19.7731 -19.7731 -16.7275 -16.7275 -5.2600 -5.2600 -4.8905 -4.8905 -3.8699 -3.8699 -3.1774 -3.1774 1.0396 1.0396 1.5781 1.5781 6.8747 6.8747 7.6691 7.6691 9.2910 9.2910 10.9352 10.9352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0672 0.6670 ( 3612 PWs) bands (ev): -47.9088 -47.9088 -21.0750 -21.0750 -19.9537 -19.9537 -19.7827 -19.7827 -19.7686 -19.7686 -16.7456 -16.7456 -5.1200 -5.1200 -4.8082 -4.8082 -3.8165 -3.8165 -3.4218 -3.4218 1.2736 1.2736 1.7156 1.7156 7.0278 7.0278 7.7962 7.7962 8.5061 8.5061 10.4643 10.4643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0672-0.8893 ( 3602 PWs) bands (ev): -47.9090 -47.9090 -21.0844 -21.0844 -19.9511 -19.9511 -19.7791 -19.7791 -19.7674 -19.7674 -16.7531 -16.7531 -5.0281 -5.0281 -4.8082 -4.8082 -3.7630 -3.7630 -3.5486 -3.5486 1.3957 1.3957 1.7383 1.7383 7.1405 7.1405 7.7270 7.7270 8.3052 8.3052 10.2926 10.2926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0672-0.6670 ( 3612 PWs) bands (ev): -47.9088 -47.9088 -21.0750 -21.0750 -19.9537 -19.9537 -19.7827 -19.7827 -19.7686 -19.7686 -16.7456 -16.7456 -5.1200 -5.1200 -4.8082 -4.8082 -3.8165 -3.8165 -3.4218 -3.4218 1.2736 1.2736 1.7156 1.7156 7.0278 7.0278 7.7962 7.7962 8.5061 8.5061 10.4643 10.4643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0672-0.4446 ( 3617 PWs) bands (ev): -47.9083 -47.9083 -21.0522 -21.0522 -19.9598 -19.9598 -19.7897 -19.7897 -19.7731 -19.7731 -16.7275 -16.7275 -5.2600 -5.2600 -4.8905 -4.8905 -3.8699 -3.8699 -3.1774 -3.1774 1.0396 1.0396 1.5781 1.5781 6.8747 6.8747 7.6691 7.6691 9.2910 9.2910 10.9352 10.9352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0672-0.2223 ( 3627 PWs) bands (ev): -47.9078 -47.9078 -21.0291 -21.0291 -19.9657 -19.9657 -19.7952 -19.7952 -19.7794 -19.7794 -16.7095 -16.7095 -5.3271 -5.3271 -5.0455 -5.0455 -3.8949 -3.8949 -2.9368 -2.9368 0.8295 0.8295 1.3831 1.3831 6.8492 6.8492 7.3714 7.3714 10.4341 10.4341 11.3010 11.3010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8674-0.0974 ( 3636 PWs) bands (ev): -47.9076 -47.9076 -21.0247 -21.0247 -19.9648 -19.9648 -19.7907 -19.7907 -19.7838 -19.7838 -16.7046 -16.7046 -5.3563 -5.3563 -5.1209 -5.1209 -3.9836 -3.9836 -2.7230 -2.7230 0.9321 0.9321 1.1228 1.1228 6.5446 6.5446 7.4738 7.4738 10.9012 10.9012 11.3574 11.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8674 0.1249 ( 3627 PWs) bands (ev): -47.9076 -47.9076 -21.0225 -21.0225 -19.9661 -19.9661 -19.7936 -19.7936 -19.7830 -19.7830 -16.7036 -16.7036 -5.3436 -5.3436 -5.1288 -5.1288 -3.9477 -3.9477 -2.7714 -2.7714 0.8475 0.8475 1.2004 1.2004 6.6791 6.6791 7.3561 7.3561 10.9883 10.9883 11.3686 11.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8674 0.3472 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0291 -21.0291 -19.9659 -19.9659 -19.7966 -19.7966 -19.7777 -19.7777 -16.7095 -16.7095 -5.4125 -5.4125 -4.9509 -4.9509 -3.8842 -3.8842 -2.9520 -2.9520 0.7444 0.7444 1.4874 1.4874 6.7311 6.7311 7.5496 7.5496 10.1413 10.1413 11.4562 11.4562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8674 0.5695 ( 3633 PWs) bands (ev): -47.9081 -47.9081 -21.0406 -21.0406 -19.9639 -19.9639 -19.7952 -19.7952 -19.7744 -19.7744 -16.7189 -16.7189 -5.3647 -5.3647 -4.8630 -4.8630 -3.8163 -3.8163 -3.1580 -3.1580 0.8190 0.8190 1.6423 1.6423 6.8495 6.8495 7.6869 7.6869 9.4699 9.4699 11.1550 11.1551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8674-0.9867 ( 3611 PWs) bands (ev): -47.9082 -47.9082 -21.0501 -21.0501 -19.9610 -19.9610 -19.7913 -19.7913 -19.7736 -19.7736 -16.7264 -16.7264 -5.2514 -5.2514 -4.8944 -4.8944 -3.8035 -3.8035 -3.2522 -3.2522 0.9865 0.9865 1.6182 1.6182 7.0315 7.0315 7.5397 7.5397 9.3017 9.3017 10.9030 10.9031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8674-0.7644 ( 3617 PWs) bands (ev): -47.9083 -47.9083 -21.0522 -21.0522 -19.9598 -19.9598 -19.7897 -19.7897 -19.7731 -19.7731 -16.7275 -16.7275 -5.2600 -5.2600 -4.8905 -4.8905 -3.8699 -3.8699 -3.1774 -3.1774 1.0396 1.0396 1.5781 1.5781 6.8747 6.8747 7.6691 7.6691 9.2910 9.2910 10.9352 10.9352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8674-0.5421 ( 3621 PWs) bands (ev): -47.9081 -47.9081 -21.0456 -21.0456 -19.9608 -19.9608 -19.7912 -19.7912 -19.7730 -19.7730 -16.7215 -16.7215 -5.3817 -5.3817 -4.8565 -4.8565 -3.9446 -3.9446 -3.0078 -3.0078 0.9153 0.9153 1.5737 1.5737 6.5981 6.5981 7.8796 7.8796 9.4369 9.4369 11.2373 11.2373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8674-0.3198 ( 3639 PWs) bands (ev): -47.9078 -47.9078 -21.0343 -21.0343 -19.9628 -19.9628 -19.7922 -19.7922 -19.7771 -19.7771 -16.7120 -16.7120 -5.4305 -5.4305 -4.9437 -4.9437 -3.9845 -3.9845 -2.8257 -2.8257 0.8400 0.8400 1.4135 1.4135 6.4772 6.4772 7.7555 7.7555 10.0645 10.0645 11.4319 11.4319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6676-0.1949 ( 3638 PWs) bands (ev): -47.9078 -47.9078 -21.0373 -21.0373 -19.9612 -19.9612 -19.7895 -19.7895 -19.7772 -19.7772 -16.7111 -16.7111 -5.4514 -5.4514 -4.9377 -4.9377 -4.1069 -4.1069 -2.6453 -2.6453 0.8716 0.8716 1.3529 1.3529 6.3384 6.3384 7.8750 7.8750 9.9576 9.9576 11.5110 11.5110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6676 0.0274 ( 3625 PWs) bands (ev): -47.9078 -47.9078 -21.0334 -21.0334 -19.9634 -19.9634 -19.7908 -19.7908 -19.7803 -19.7803 -16.7081 -16.7081 -5.3669 -5.3669 -5.0286 -5.0286 -4.0838 -4.0838 -2.6667 -2.6667 0.9092 0.9092 1.2636 1.2636 6.5557 6.5557 7.6152 7.6152 10.2598 10.2598 11.4279 11.4279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6676 0.2498 ( 3616 PWs) bands (ev): -47.9077 -47.9077 -21.0282 -21.0282 -19.9668 -19.9668 -19.7976 -19.7976 -19.7783 -19.7783 -16.7056 -16.7056 -5.4231 -5.4231 -4.9491 -4.9491 -4.0105 -4.0105 -2.7694 -2.7694 0.6776 0.6776 1.4881 1.4881 6.7427 6.7427 7.5593 7.5593 10.0664 10.0664 11.4214 11.4214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6676 0.4721 ( 3615 PWs) bands (ev): -47.9077 -47.9077 -21.0248 -21.0248 -19.9691 -19.9691 -19.8016 -19.8016 -19.7770 -19.7770 -16.7049 -16.7049 -5.4651 -5.4651 -4.8850 -4.8850 -3.9142 -3.9142 -2.9023 -2.9023 0.5680 0.5680 1.6156 1.6156 6.8206 6.8206 7.6253 7.6253 9.8138 9.8138 11.5199 11.5199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6676-1.0842 ( 3620 PWs) bands (ev): -47.9078 -47.9078 -21.0251 -21.0251 -19.9685 -19.9685 -19.8001 -19.8001 -19.7781 -19.7781 -16.7065 -16.7065 -5.4005 -5.4005 -4.9560 -4.9560 -3.8595 -3.8595 -2.9763 -2.9763 0.6517 0.6517 1.5416 1.5416 6.9740 6.9740 7.3798 7.3798 10.1154 10.1154 11.4571 11.4571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6676-0.8619 ( 3627 PWs) bands (ev): -47.9078 -47.9078 -21.0291 -21.0291 -19.9657 -19.9657 -19.7952 -19.7952 -19.7794 -19.7794 -16.7095 -16.7095 -5.3271 -5.3271 -5.0455 -5.0455 -3.8949 -3.8949 -2.9368 -2.9368 0.8295 0.8295 1.3831 1.3831 6.8492 6.8492 7.3714 7.3714 10.4341 10.4341 11.3010 11.3010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6676-0.6395 ( 3639 PWs) bands (ev): -47.9078 -47.9078 -21.0343 -21.0343 -19.9628 -19.9628 -19.7922 -19.7922 -19.7771 -19.7771 -16.7120 -16.7120 -5.4305 -5.4305 -4.9437 -4.9437 -3.9845 -3.9845 -2.8257 -2.8257 0.8400 0.8400 1.4135 1.4135 6.4772 6.4772 7.7555 7.7555 10.0645 10.0645 11.4319 11.4319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6676-0.4172 ( 3640 PWs) bands (ev): -47.9078 -47.9078 -21.0377 -21.0377 -19.9611 -19.9611 -19.7911 -19.7911 -19.7746 -19.7746 -16.7127 -16.7127 -5.5011 -5.5011 -4.8721 -4.8721 -4.0700 -4.0700 -2.7098 -2.7098 0.7861 0.7861 1.4821 1.4821 6.2911 6.2911 8.0077 8.0077 9.7378 9.7378 11.5141 11.5142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6237 0.3898 ( 3616 PWs) bands (ev): -47.9078 -47.9078 -21.0403 -21.0403 -19.9594 -19.9594 -19.7891 -19.7891 -19.7736 -19.7736 -16.7142 -16.7142 -5.5071 -5.5071 -4.8694 -4.8694 -4.1032 -4.1032 -2.6667 -2.6667 0.8267 0.8267 1.4555 1.4555 6.2041 6.2041 8.0897 8.0897 9.6790 9.6790 11.5097 11.5098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6237 0.6121 ( 3629 PWs) bands (ev): -47.9078 -47.9078 -21.0376 -21.0376 -19.9608 -19.9608 -19.7892 -19.7892 -19.7767 -19.7767 -16.7127 -16.7127 -5.4455 -5.4455 -4.9385 -4.9385 -4.0746 -4.0746 -2.6994 -2.6994 0.8916 0.8916 1.3567 1.3567 6.3364 6.3364 7.8786 7.8786 9.9646 9.9646 11.4547 11.4547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6237 0.8344 ( 3633 PWs) bands (ev): -47.9078 -47.9078 -21.0312 -21.0312 -19.9645 -19.9645 -19.7931 -19.7931 -19.7798 -19.7798 -16.7088 -16.7088 -5.3460 -5.3460 -5.0370 -5.0370 -4.0046 -4.0046 -2.7857 -2.7857 0.8517 0.8517 1.3385 1.3385 6.6781 6.6781 7.5259 7.5259 10.3262 10.3262 11.3105 11.3105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6237 1.0567 ( 3612 PWs) bands (ev): -47.9077 -47.9077 -21.0248 -21.0248 -19.9689 -19.9689 -19.8005 -19.8005 -19.7784 -19.7784 -16.7049 -16.7049 -5.4043 -5.4043 -4.9552 -4.9552 -3.9237 -3.9237 -2.8880 -2.8880 0.6214 0.6214 1.5431 1.5431 6.9666 6.9666 7.4029 7.4029 10.0789 10.0789 11.3816 11.3816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6237-0.4995 ( 3604 PWs) bands (ev): -47.9077 -47.9077 -21.0221 -21.0221 -19.9709 -19.9709 -19.8039 -19.8039 -19.7773 -19.7773 -16.7033 -16.7033 -5.4561 -5.4561 -4.8876 -4.8876 -3.8839 -3.8839 -2.9380 -2.9380 0.5186 0.5186 1.6445 1.6445 6.9604 6.9604 7.5482 7.5482 9.7880 9.7880 11.5658 11.5658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8235 0.2923 ( 3629 PWs) bands (ev): -47.9078 -47.9078 -21.0376 -21.0376 -19.9608 -19.9608 -19.7892 -19.7892 -19.7767 -19.7767 -16.7127 -16.7127 -5.4455 -5.4455 -4.9385 -4.9385 -4.0746 -4.0746 -2.6994 -2.6994 0.8916 0.8916 1.3567 1.3567 6.3364 6.3364 7.8786 7.8786 9.9646 9.9646 11.4547 11.4547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8235 0.5146 ( 3618 PWs) bands (ev): -47.9081 -47.9081 -21.0494 -21.0494 -19.9588 -19.9588 -19.7888 -19.7888 -19.7720 -19.7720 -16.7209 -16.7209 -5.4026 -5.4026 -4.8495 -4.8495 -4.1103 -4.1103 -2.7864 -2.7864 0.9601 0.9601 1.5104 1.5104 6.4163 6.4163 8.0573 8.0573 9.3410 9.3410 11.4202 11.4202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8235 0.7370 ( 3616 PWs) bands (ev): -47.9083 -47.9083 -21.0542 -21.0542 -19.9591 -19.9591 -19.7887 -19.7887 -19.7726 -19.7726 -16.7250 -16.7250 -5.2813 -5.2813 -4.8832 -4.8832 -4.0801 -4.0801 -2.9086 -2.9086 1.0619 1.0619 1.5191 1.5191 6.6980 6.6980 7.8449 7.8449 9.2329 9.2329 11.1140 11.1140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8235 0.9593 ( 3622 PWs) bands (ev): -47.9083 -47.9083 -21.0492 -21.0492 -19.9621 -19.9621 -19.7926 -19.7926 -19.7740 -19.7740 -16.7225 -16.7225 -5.2606 -5.2606 -4.8924 -4.8924 -3.9914 -3.9914 -3.0180 -3.0180 0.9324 0.9324 1.6167 1.6167 7.0079 7.0079 7.5915 7.5915 9.2718 9.2718 11.0049 11.0049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8235-0.5970 ( 3599 PWs) bands (ev): -47.9080 -47.9080 -21.0372 -21.0372 -19.9661 -19.9661 -19.7981 -19.7981 -19.7750 -19.7750 -16.7147 -16.7147 -5.3604 -5.3604 -4.8652 -4.8652 -3.8895 -3.8895 -3.0606 -3.0606 0.7273 0.7273 1.6748 1.6748 7.0187 7.0187 7.5901 7.5901 9.4364 9.4364 11.1573 11.1573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8235-0.3747 ( 3620 PWs) bands (ev): -47.9078 -47.9078 -21.0251 -21.0251 -19.9685 -19.9685 -19.8001 -19.8001 -19.7781 -19.7781 -16.7065 -16.7065 -5.4005 -5.4005 -4.9560 -4.9560 -3.8595 -3.8595 -2.9763 -2.9763 0.6517 0.6517 1.5416 1.5416 6.9740 6.9740 7.3798 7.3798 10.1154 10.1154 11.4571 11.4571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8235-0.1523 ( 3629 PWs) bands (ev): -47.9076 -47.9076 -21.0203 -21.0203 -19.9675 -19.9675 -19.7961 -19.7961 -19.7826 -19.7826 -16.7025 -16.7025 -5.3279 -5.3279 -5.1390 -5.1390 -3.9145 -3.9145 -2.8149 -2.8149 0.7720 0.7720 1.2660 1.2660 6.8570 6.8570 7.2081 7.2081 11.0184 11.0184 11.3788 11.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8235 0.0700 ( 3630 PWs) bands (ev): -47.9076 -47.9076 -21.0256 -21.0256 -19.9642 -19.9642 -19.7892 -19.7892 -19.7843 -19.7843 -16.7051 -16.7051 -5.3606 -5.3606 -5.1183 -5.1183 -3.9989 -3.9989 -2.7020 -2.7020 0.9976 0.9976 1.0590 1.0590 6.5045 6.5045 7.5055 7.5055 10.8583 10.8583 11.3384 11.3384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0233 0.1949 ( 3633 PWs) bands (ev): -47.9078 -47.9078 -21.0312 -21.0312 -19.9645 -19.9645 -19.7931 -19.7931 -19.7798 -19.7798 -16.7088 -16.7088 -5.3460 -5.3460 -5.0370 -5.0370 -4.0046 -4.0046 -2.7857 -2.7857 0.8517 0.8517 1.3385 1.3385 6.6781 6.6781 7.5259 7.5259 10.3262 10.3262 11.3105 11.3105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0233 0.4172 ( 3616 PWs) bands (ev): -47.9083 -47.9083 -21.0542 -21.0542 -19.9591 -19.9591 -19.7887 -19.7887 -19.7726 -19.7726 -16.7250 -16.7250 -5.2813 -5.2813 -4.8832 -4.8832 -4.0801 -4.0801 -2.9086 -2.9086 1.0619 1.0619 1.5191 1.5191 6.6980 6.6980 7.8449 7.8449 9.2329 9.2329 11.1140 11.1140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0233 0.6395 ( 3611 PWs) bands (ev): -47.9088 -47.9088 -21.0757 -21.0757 -19.9541 -19.9541 -19.7837 -19.7837 -19.7675 -19.7675 -16.7417 -16.7417 -5.1382 -5.1382 -4.8010 -4.8010 -4.1038 -4.1038 -3.0834 -3.0834 1.3030 1.3030 1.6481 1.6481 6.8719 6.8719 7.9768 7.9768 8.4746 8.4746 10.5982 10.5982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0233 0.8619 ( 3608 PWs) bands (ev): -47.9090 -47.9090 -21.0835 -21.0835 -19.9523 -19.9523 -19.7811 -19.7811 -19.7670 -19.7670 -16.7491 -16.7491 -5.0365 -5.0365 -4.8051 -4.8051 -4.0386 -4.0386 -3.2392 -3.2392 1.3743 1.3743 1.7196 1.7196 7.0881 7.0881 7.7896 7.7896 8.3198 8.3198 10.3686 10.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0233-0.6944 ( 3599 PWs) bands (ev): -47.9087 -47.9087 -21.0730 -21.0730 -19.9551 -19.9551 -19.7844 -19.7844 -19.7693 -19.7693 -16.7427 -16.7427 -5.1167 -5.1167 -4.8105 -4.8105 -3.8986 -3.8986 -3.3266 -3.3266 1.2048 1.2048 1.7490 1.7490 7.1469 7.1469 7.6951 7.6951 8.5275 8.5275 10.4871 10.4871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0233-0.4721 ( 3611 PWs) bands (ev): -47.9082 -47.9082 -21.0501 -21.0501 -19.9610 -19.9610 -19.7913 -19.7913 -19.7736 -19.7736 -16.7264 -16.7264 -5.2514 -5.2514 -4.8944 -4.8944 -3.8035 -3.8035 -3.2522 -3.2522 0.9865 0.9865 1.6182 1.6182 7.0315 7.0315 7.5397 7.5397 9.3017 9.3017 10.9030 10.9030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0233-0.2498 ( 3632 PWs) bands (ev): -47.9078 -47.9078 -21.0282 -21.0282 -19.9662 -19.9662 -19.7961 -19.7961 -19.7792 -19.7792 -16.7097 -16.7097 -5.3199 -5.3199 -5.0491 -5.0491 -3.8337 -3.8337 -3.0156 -3.0156 0.8289 0.8289 1.3940 1.3940 7.0184 7.0184 7.1991 7.1991 10.4972 10.4972 11.3412 11.3412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0233-0.0274 ( 3629 PWs) bands (ev): -47.9076 -47.9076 -21.0203 -21.0203 -19.9675 -19.9675 -19.7961 -19.7961 -19.7826 -19.7826 -16.7025 -16.7025 -5.3279 -5.3279 -5.1390 -5.1390 -3.9145 -3.9145 -2.8149 -2.8149 0.7720 0.7720 1.2660 1.2660 6.8570 6.8570 7.2081 7.2081 11.0184 11.0184 11.3788 11.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2232 0.0974 ( 3612 PWs) bands (ev): -47.9077 -47.9077 -21.0248 -21.0248 -19.9689 -19.9689 -19.8005 -19.8005 -19.7784 -19.7784 -16.7049 -16.7049 -5.4043 -5.4043 -4.9552 -4.9552 -3.9237 -3.9237 -2.8880 -2.8880 0.6214 0.6214 1.5431 1.5431 6.9666 6.9666 7.4029 7.4029 10.0789 10.0789 11.3816 11.3816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2232 0.3198 ( 3622 PWs) bands (ev): -47.9083 -47.9083 -21.0492 -21.0492 -19.9621 -19.9621 -19.7926 -19.7926 -19.7740 -19.7740 -16.7225 -16.7225 -5.2606 -5.2606 -4.8924 -4.8924 -3.9914 -3.9914 -3.0180 -3.0180 0.9324 0.9324 1.6167 1.6167 7.0079 7.0079 7.5915 7.5915 9.2718 9.2718 11.0049 11.0049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2232 0.5421 ( 3608 PWs) bands (ev): -47.9090 -47.9090 -21.0835 -21.0835 -19.9523 -19.9523 -19.7811 -19.7811 -19.7670 -19.7670 -16.7491 -16.7491 -5.0365 -5.0365 -4.8051 -4.8051 -4.0386 -4.0386 -3.2392 -3.2392 1.3743 1.3743 1.7196 1.7196 7.0881 7.0881 7.7896 7.7896 8.3198 8.3198 10.3687 10.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2232 0.7644 ( 3601 PWs) bands (ev): -47.9095 -47.9095 -21.1076 -21.1076 -19.9451 -19.9451 -19.7729 -19.7729 -19.7616 -19.7616 -16.7693 -16.7693 -4.8541 -4.8541 -4.7517 -4.7517 -4.0156 -4.0156 -3.4459 -3.4459 1.6841 1.6841 1.7944 1.7944 7.0515 7.0515 7.8710 7.8710 7.8944 7.8944 9.9518 9.9518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2232-0.7919 ( 3597 PWs) bands (ev): -47.9095 -47.9095 -21.1080 -21.1080 -19.9446 -19.9446 -19.7718 -19.7718 -19.7621 -19.7621 -16.7710 -16.7710 -4.8507 -4.8507 -4.7545 -4.7545 -3.8812 -3.8812 -3.5904 -3.5904 1.6659 1.6659 1.8253 1.8253 7.0839 7.0839 7.8066 7.8066 7.9136 7.9136 9.9299 9.9299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2232-0.5695 ( 3602 PWs) bands (ev): -47.9090 -47.9090 -21.0844 -21.0844 -19.9511 -19.9511 -19.7791 -19.7791 -19.7674 -19.7674 -16.7531 -16.7531 -5.0281 -5.0281 -4.8082 -4.8082 -3.7630 -3.7630 -3.5486 -3.5486 1.3957 1.3957 1.7383 1.7383 7.1405 7.1405 7.7270 7.7270 8.3052 8.3052 10.2926 10.2926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2232-0.3472 ( 3611 PWs) bands (ev): -47.9082 -47.9082 -21.0501 -21.0501 -19.9610 -19.9610 -19.7913 -19.7913 -19.7736 -19.7736 -16.7264 -16.7264 -5.2514 -5.2514 -4.8944 -4.8944 -3.8035 -3.8035 -3.2522 -3.2522 0.9865 0.9865 1.6182 1.6182 7.0315 7.0315 7.5397 7.5397 9.3017 9.3017 10.9030 10.9031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2232-0.1249 ( 3620 PWs) bands (ev): -47.9078 -47.9078 -21.0251 -21.0251 -19.9685 -19.9685 -19.8001 -19.8001 -19.7781 -19.7781 -16.7065 -16.7065 -5.4005 -5.4005 -4.9560 -4.9560 -3.8595 -3.8595 -2.9763 -2.9763 0.6517 0.6517 1.5416 1.5416 6.9740 6.9740 7.3798 7.3798 10.1154 10.1154 11.4571 11.4571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1757 0.7795 ( 3604 PWs) bands (ev): -47.9077 -47.9077 -21.0221 -21.0221 -19.9709 -19.9709 -19.8039 -19.8039 -19.7773 -19.7773 -16.7033 -16.7033 -5.4561 -5.4561 -4.8876 -4.8876 -3.8839 -3.8839 -2.9380 -2.9380 0.5186 0.5186 1.6445 1.6445 6.9604 6.9604 7.5482 7.5482 9.7880 9.7880 11.5658 11.5658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1757 1.0018 ( 3599 PWs) bands (ev): -47.9080 -47.9080 -21.0372 -21.0372 -19.9661 -19.9661 -19.7981 -19.7981 -19.7750 -19.7750 -16.7147 -16.7147 -5.3604 -5.3604 -4.8652 -4.8652 -3.8895 -3.8895 -3.0606 -3.0606 0.7273 0.7273 1.6748 1.6748 7.0187 7.0187 7.5901 7.5901 9.4364 9.4364 11.1573 11.1573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1757 1.2242 ( 3599 PWs) bands (ev): -47.9087 -47.9087 -21.0730 -21.0730 -19.9551 -19.9551 -19.7844 -19.7844 -19.7693 -19.7693 -16.7427 -16.7427 -5.1167 -5.1167 -4.8105 -4.8105 -3.8986 -3.8986 -3.3266 -3.3266 1.2048 1.2048 1.7490 1.7490 7.1469 7.1469 7.6951 7.6951 8.5275 8.5275 10.4871 10.4871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1757 1.4465 ( 3597 PWs) bands (ev): -47.9095 -47.9095 -21.1080 -21.1080 -19.9446 -19.9446 -19.7718 -19.7718 -19.7621 -19.7621 -16.7710 -16.7710 -4.8507 -4.8507 -4.7545 -4.7545 -3.8812 -3.8812 -3.5904 -3.5904 1.6659 1.6659 1.8253 1.8253 7.0839 7.0839 7.8066 7.8066 7.9136 7.9136 9.9299 9.9299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1757-0.1098 ( 3576 PWs) bands (ev): -47.9097 -47.9097 -21.1223 -21.1223 -19.9404 -19.9404 -19.7677 -19.7677 -19.7577 -19.7577 -16.7827 -16.7827 -4.7378 -4.7378 -4.7253 -4.7253 -3.7949 -3.7949 -3.7744 -3.7744 1.8505 1.8505 1.8638 1.8638 6.8942 6.8942 7.8479 7.8479 7.8635 7.8635 9.7120 9.7120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 4.3808 ev ! total energy = -158.71121371 Ry Harris-Foulkes estimate = -158.71121371 Ry estimated scf accuracy < 6.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -112.55020774 Ry hartree contribution = 64.22252460 Ry xc contribution = -32.08712726 Ry ewald contribution = -78.29640331 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file NaN3.save init_run : 6.20s CPU 6.36s WALL ( 1 calls) electrons : 160.04s CPU 162.64s WALL ( 1 calls) Called by init_run: wfcinit : 6.10s CPU 6.21s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 137.51s CPU 139.85s WALL ( 8 calls) sum_band : 22.38s CPU 22.59s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.04s CPU 0.05s WALL ( 9 calls) mix_rho : 0.03s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.21s WALL ( 4420 calls) cegterg : 135.54s CPU 137.37s WALL ( 2080 calls) Called by sum_band: sum_band:bec : 0.56s CPU 0.57s WALL ( 2080 calls) addusdens : 0.04s CPU 0.04s WALL ( 8 calls) Called by *egterg: h_psi : 113.01s CPU 114.69s WALL ( 7760 calls) s_psi : 1.08s CPU 1.08s WALL ( 7760 calls) g_psi : 0.16s CPU 0.15s WALL ( 5420 calls) cdiaghg : 21.00s CPU 20.88s WALL ( 7500 calls) cegterg:over : 1.97s CPU 2.13s WALL ( 5420 calls) cegterg:upda : 1.58s CPU 1.68s WALL ( 5420 calls) cegterg:last : 0.78s CPU 0.79s WALL ( 2080 calls) cdiaghg:chol : 1.14s CPU 1.14s WALL ( 7500 calls) cdiaghg:inve : 0.29s CPU 0.32s WALL ( 7500 calls) cdiaghg:para : 1.21s CPU 1.33s WALL ( 15000 calls) Called by h_psi: h_psi:vloc : 110.01s CPU 111.53s WALL ( 7760 calls) h_psi:vnl : 2.89s CPU 3.07s WALL ( 7760 calls) add_vuspsi : 1.20s CPU 1.28s WALL ( 7760 calls) General routines calbec : 2.21s CPU 2.32s WALL ( 9840 calls) fft : 0.08s CPU 0.09s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 123.11s CPU 124.83s WALL ( 874892 calls) interpolate : 0.04s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 34.32s CPU 34.07s WALL ( 875223 calls) PWSCF : 2m53.60s CPU 3m 2.23s WALL This run was terminated on: 20:57:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=