Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:46:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 30 10 751 505 94 Max 40 31 11 756 520 96 Sum 1427 1107 363 27113 18479 3423 bravais-lattice index = 14 lattice parameter (alat) = 11.6305 a.u. unit-cell volume = 436.9465 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 11.630489 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.829688 celldm(5)= 0.829688 celldm(6)= 0.829688 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.829688 0.558227 0.000000 ) a(3) = ( 0.829688 0.253133 0.497535 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.486292 -0.911411 ) b(2) = ( 0.000000 1.791386 -0.911411 ) b(3) = ( 0.000000 0.000000 2.009909 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Fe 8.00 55.84500 Fe( 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 0.2512387), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.5024773), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.7537160), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -1.0049546), wk = 0.0019531 k( 6) = ( 0.0000000 0.2239233 -0.1139264), wk = 0.0039062 k( 7) = ( 0.0000000 0.2239233 0.1373123), wk = 0.0039062 k( 8) = ( 0.0000000 0.2239233 0.3885509), wk = 0.0039062 k( 9) = ( 0.0000000 0.2239233 0.6397896), wk = 0.0039062 k( 10) = ( 0.0000000 0.2239233 -1.1188810), wk = 0.0039062 k( 11) = ( 0.0000000 0.2239233 -0.8676424), wk = 0.0039062 k( 12) = ( 0.0000000 0.2239233 -0.6164037), wk = 0.0039062 k( 13) = ( 0.0000000 0.2239233 -0.3651651), wk = 0.0039062 k( 14) = ( 0.0000000 0.4478466 -0.2278528), wk = 0.0039062 k( 15) = ( 0.0000000 0.4478466 0.0233859), wk = 0.0039062 k( 16) = ( 0.0000000 0.4478466 0.2746245), wk = 0.0039062 k( 17) = ( 0.0000000 0.4478466 0.5258632), wk = 0.0039062 k( 18) = ( 0.0000000 0.4478466 -1.2328074), wk = 0.0039062 k( 19) = ( 0.0000000 0.4478466 -0.9815688), wk = 0.0039062 k( 20) = ( 0.0000000 0.4478466 -0.7303301), wk = 0.0039062 k( 21) = ( 0.0000000 0.4478466 -0.4790914), wk = 0.0039062 k( 22) = ( 0.0000000 0.6717699 -0.3417792), wk = 0.0039062 k( 23) = ( 0.0000000 0.6717699 -0.0905405), wk = 0.0039062 k( 24) = ( 0.0000000 0.6717699 0.1606981), wk = 0.0039062 k( 25) = ( 0.0000000 0.6717699 0.4119368), wk = 0.0039062 k( 26) = ( 0.0000000 0.6717699 -1.3467338), wk = 0.0039062 k( 27) = ( 0.0000000 0.6717699 -1.0954952), wk = 0.0039062 k( 28) = ( 0.0000000 0.6717699 -0.8442565), wk = 0.0039062 k( 29) = ( 0.0000000 0.6717699 -0.5930178), wk = 0.0039062 k( 30) = ( 0.0000000 -0.8956932 0.4557056), wk = 0.0019531 k( 31) = ( 0.0000000 -0.8956932 0.7069442), wk = 0.0039062 k( 32) = ( 0.0000000 -0.8956932 0.9581829), wk = 0.0039062 k( 33) = ( 0.0000000 -0.8956932 1.2094215), wk = 0.0039062 k( 34) = ( 0.0000000 -0.8956932 -0.5492491), wk = 0.0019531 k( 35) = ( 0.1250000 -0.1857866 -0.1139264), wk = 0.0039062 k( 36) = ( 0.1250000 -0.1857866 0.1373123), wk = 0.0039062 k( 37) = ( 0.1250000 -0.1857866 0.3885509), wk = 0.0039062 k( 38) = ( 0.1250000 -0.1857866 0.6397896), wk = 0.0039062 k( 39) = ( 0.1250000 -0.1857866 -1.1188810), wk = 0.0039062 k( 40) = ( 0.1250000 -0.1857866 -0.8676424), wk = 0.0039062 k( 41) = ( 0.1250000 -0.1857866 -0.6164037), wk = 0.0039062 k( 42) = ( 0.1250000 -0.1857866 -0.3651651), wk = 0.0039062 k( 43) = ( 0.1250000 0.0381367 -0.2278528), wk = 0.0039062 k( 44) = ( 0.1250000 0.0381367 0.0233859), wk = 0.0039062 k( 45) = ( 0.1250000 0.0381367 0.2746245), wk = 0.0039062 k( 46) = ( 0.1250000 0.0381367 0.5258632), wk = 0.0039062 k( 47) = ( 0.1250000 0.0381367 -1.2328074), wk = 0.0039062 k( 48) = ( 0.1250000 0.0381367 -0.9815688), wk = 0.0039062 k( 49) = ( 0.1250000 0.0381367 -0.7303301), wk = 0.0039062 k( 50) = ( 0.1250000 0.0381367 -0.4790914), wk = 0.0039062 k( 51) = ( 0.1250000 0.2620600 -0.3417792), wk = 0.0039062 k( 52) = ( 0.1250000 0.2620600 -0.0905405), wk = 0.0039062 k( 53) = ( 0.1250000 0.2620600 0.1606981), wk = 0.0039062 k( 54) = ( 0.1250000 0.2620600 0.4119368), wk = 0.0039062 k( 55) = ( 0.1250000 0.2620600 -1.3467338), wk = 0.0039062 k( 56) = ( 0.1250000 0.2620600 -1.0954952), wk = 0.0039062 k( 57) = ( 0.1250000 0.2620600 -0.8442565), wk = 0.0039062 k( 58) = ( 0.1250000 0.2620600 -0.5930178), wk = 0.0039062 k( 59) = ( 0.1250000 0.4859833 -0.4557056), wk = 0.0039062 k( 60) = ( 0.1250000 0.4859833 -0.2044669), wk = 0.0039062 k( 61) = ( 0.1250000 0.4859833 0.0467718), wk = 0.0039062 k( 62) = ( 0.1250000 0.4859833 0.2980104), wk = 0.0039062 k( 63) = ( 0.1250000 0.4859833 -1.4606602), wk = 0.0039062 k( 64) = ( 0.1250000 0.4859833 -1.2094215), wk = 0.0039062 k( 65) = ( 0.1250000 0.4859833 -0.9581829), wk = 0.0039062 k( 66) = ( 0.1250000 0.4859833 -0.7069442), wk = 0.0039062 k( 67) = ( 0.1250000 -1.0814797 0.3417792), wk = 0.0039062 k( 68) = ( 0.1250000 -1.0814797 0.5930178), wk = 0.0039062 k( 69) = ( 0.1250000 -1.0814797 0.8442565), wk = 0.0039062 k( 70) = ( 0.1250000 -1.0814797 1.0954952), wk = 0.0039062 k( 71) = ( 0.1250000 -1.0814797 -0.6631755), wk = 0.0039062 k( 72) = ( 0.1250000 -1.0814797 -0.4119368), wk = 0.0039062 k( 73) = ( 0.1250000 -1.0814797 -0.1606981), wk = 0.0039062 k( 74) = ( 0.1250000 -1.0814797 0.0905405), wk = 0.0039062 k( 75) = ( 0.1250000 -0.8575564 0.2278528), wk = 0.0039062 k( 76) = ( 0.1250000 -0.8575564 0.4790914), wk = 0.0039062 k( 77) = ( 0.1250000 -0.8575564 0.7303301), wk = 0.0039062 k( 78) = ( 0.1250000 -0.8575564 0.9815688), wk = 0.0039062 k( 79) = ( 0.1250000 -0.8575564 -0.7771019), wk = 0.0039062 k( 80) = ( 0.1250000 -0.8575564 -0.5258632), wk = 0.0039062 k( 81) = ( 0.1250000 -0.8575564 -0.2746245), wk = 0.0039062 k( 82) = ( 0.1250000 -0.8575564 -0.0233859), wk = 0.0039062 k( 83) = ( 0.1250000 -0.6336331 0.1139264), wk = 0.0039062 k( 84) = ( 0.1250000 -0.6336331 0.3651651), wk = 0.0039062 k( 85) = ( 0.1250000 -0.6336331 0.6164037), wk = 0.0039062 k( 86) = ( 0.1250000 -0.6336331 0.8676424), wk = 0.0039062 k( 87) = ( 0.1250000 -0.6336331 -0.8910283), wk = 0.0039062 k( 88) = ( 0.1250000 -0.6336331 -0.6397896), wk = 0.0039062 k( 89) = ( 0.1250000 -0.6336331 -0.3885509), wk = 0.0039062 k( 90) = ( 0.1250000 -0.6336331 -0.1373123), wk = 0.0039062 k( 91) = ( 0.1250000 -0.4097098 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.4097098 0.2512387), wk = 0.0039062 k( 93) = ( 0.1250000 -0.4097098 0.5024773), wk = 0.0039062 k( 94) = ( 0.1250000 -0.4097098 0.7537160), wk = 0.0039062 k( 95) = ( 0.1250000 -0.4097098 -1.0049546), wk = 0.0039062 k( 96) = ( 0.1250000 -0.4097098 -0.7537160), wk = 0.0039062 k( 97) = ( 0.1250000 -0.4097098 -0.5024773), wk = 0.0039062 k( 98) = ( 0.1250000 -0.4097098 -0.2512387), wk = 0.0039062 k( 99) = ( 0.2500000 -0.3715731 -0.2278528), wk = 0.0039062 k( 100) = ( 0.2500000 -0.3715731 0.0233859), wk = 0.0039062 k( 101) = ( 0.2500000 -0.3715731 0.2746245), wk = 0.0039062 k( 102) = ( 0.2500000 -0.3715731 0.5258632), wk = 0.0039062 k( 103) = ( 0.2500000 -0.3715731 -1.2328074), wk = 0.0039062 k( 104) = ( 0.2500000 -0.3715731 -0.9815688), wk = 0.0039062 k( 105) = ( 0.2500000 -0.3715731 -0.7303301), wk = 0.0039062 k( 106) = ( 0.2500000 -0.3715731 -0.4790914), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1476498 -0.3417792), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1476498 -0.0905405), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1476498 0.1606981), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1476498 0.4119368), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1476498 -1.3467338), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1476498 -1.0954952), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1476498 -0.8442565), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1476498 -0.5930178), wk = 0.0039062 k( 115) = ( 0.2500000 0.0762735 -0.4557056), wk = 0.0039062 k( 116) = ( 0.2500000 0.0762735 -0.2044669), wk = 0.0039062 k( 117) = ( 0.2500000 0.0762735 0.0467718), wk = 0.0039062 k( 118) = ( 0.2500000 0.0762735 0.2980104), wk = 0.0039062 k( 119) = ( 0.2500000 0.0762735 -1.4606602), wk = 0.0039062 k( 120) = ( 0.2500000 0.0762735 -1.2094215), wk = 0.0039062 k( 121) = ( 0.2500000 0.0762735 -0.9581829), wk = 0.0039062 k( 122) = ( 0.2500000 0.0762735 -0.7069442), wk = 0.0039062 k( 123) = ( 0.2500000 0.3001968 -0.5696320), wk = 0.0039062 k( 124) = ( 0.2500000 0.3001968 -0.3183933), wk = 0.0039062 k( 125) = ( 0.2500000 0.3001968 -0.0671546), wk = 0.0039062 k( 126) = ( 0.2500000 0.3001968 0.1840840), wk = 0.0039062 k( 127) = ( 0.2500000 0.3001968 -1.5745866), wk = 0.0039062 k( 128) = ( 0.2500000 0.3001968 -1.3233479), wk = 0.0039062 k( 129) = ( 0.2500000 0.3001968 -1.0721093), wk = 0.0039062 k( 130) = ( 0.2500000 0.3001968 -0.8208706), wk = 0.0039062 k( 131) = ( 0.2500000 -1.2672663 0.2278528), wk = 0.0039062 k( 132) = ( 0.2500000 -1.2672663 0.4790914), wk = 0.0039062 k( 133) = ( 0.2500000 -1.2672663 0.7303301), wk = 0.0039062 k( 134) = ( 0.2500000 -1.2672663 0.9815688), wk = 0.0039062 k( 135) = ( 0.2500000 -1.2672663 -0.7771019), wk = 0.0039062 k( 136) = ( 0.2500000 -1.2672663 -0.5258632), wk = 0.0039062 k( 137) = ( 0.2500000 -1.2672663 -0.2746245), wk = 0.0039062 k( 138) = ( 0.2500000 -1.2672663 -0.0233859), wk = 0.0039062 k( 139) = ( 0.2500000 -1.0433430 0.1139264), wk = 0.0039062 k( 140) = ( 0.2500000 -1.0433430 0.3651651), wk = 0.0039062 k( 141) = ( 0.2500000 -1.0433430 0.6164037), wk = 0.0039062 k( 142) = ( 0.2500000 -1.0433430 0.8676424), wk = 0.0039062 k( 143) = ( 0.2500000 -1.0433430 -0.8910283), wk = 0.0039062 k( 144) = ( 0.2500000 -1.0433430 -0.6397896), wk = 0.0039062 k( 145) = ( 0.2500000 -1.0433430 -0.3885509), wk = 0.0039062 k( 146) = ( 0.2500000 -1.0433430 -0.1373123), wk = 0.0039062 k( 147) = ( 0.2500000 -0.8194197 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.8194197 0.2512387), wk = 0.0039062 k( 149) = ( 0.2500000 -0.8194197 0.5024773), wk = 0.0039062 k( 150) = ( 0.2500000 -0.8194197 0.7537160), wk = 0.0039062 k( 151) = ( 0.2500000 -0.8194197 -1.0049546), wk = 0.0039062 k( 152) = ( 0.2500000 -0.8194197 -0.7537160), wk = 0.0039062 k( 153) = ( 0.2500000 -0.8194197 -0.5024773), wk = 0.0039062 k( 154) = ( 0.2500000 -0.8194197 -0.2512387), wk = 0.0039062 k( 155) = ( 0.2500000 -0.5954964 -0.1139264), wk = 0.0039062 k( 156) = ( 0.2500000 -0.5954964 0.1373123), wk = 0.0039062 k( 157) = ( 0.2500000 -0.5954964 0.3885509), wk = 0.0039062 k( 158) = ( 0.2500000 -0.5954964 0.6397896), wk = 0.0039062 k( 159) = ( 0.2500000 -0.5954964 -1.1188810), wk = 0.0039062 k( 160) = ( 0.2500000 -0.5954964 -0.8676424), wk = 0.0039062 k( 161) = ( 0.2500000 -0.5954964 -0.6164037), wk = 0.0039062 k( 162) = ( 0.2500000 -0.5954964 -0.3651651), wk = 0.0039062 k( 163) = ( 0.3750000 -0.5573597 -0.3417792), wk = 0.0039062 k( 164) = ( 0.3750000 -0.5573597 -0.0905405), wk = 0.0039062 k( 165) = ( 0.3750000 -0.5573597 0.1606981), wk = 0.0039062 k( 166) = ( 0.3750000 -0.5573597 0.4119368), wk = 0.0039062 k( 167) = ( 0.3750000 -0.5573597 -1.3467338), wk = 0.0039062 k( 168) = ( 0.3750000 -0.5573597 -1.0954952), wk = 0.0039062 k( 169) = ( 0.3750000 -0.5573597 -0.8442565), wk = 0.0039062 k( 170) = ( 0.3750000 -0.5573597 -0.5930178), wk = 0.0039062 k( 171) = ( 0.3750000 -0.3334364 -0.4557056), wk = 0.0039062 k( 172) = ( 0.3750000 -0.3334364 -0.2044669), wk = 0.0039062 k( 173) = ( 0.3750000 -0.3334364 0.0467718), wk = 0.0039062 k( 174) = ( 0.3750000 -0.3334364 0.2980104), wk = 0.0039062 k( 175) = ( 0.3750000 -0.3334364 -1.4606602), wk = 0.0039062 k( 176) = ( 0.3750000 -0.3334364 -1.2094215), wk = 0.0039062 k( 177) = ( 0.3750000 -0.3334364 -0.9581829), wk = 0.0039062 k( 178) = ( 0.3750000 -0.3334364 -0.7069442), wk = 0.0039062 k( 179) = ( 0.3750000 -0.1095131 -0.5696320), wk = 0.0039062 k( 180) = ( 0.3750000 -0.1095131 -0.3183933), wk = 0.0039062 k( 181) = ( 0.3750000 -0.1095131 -0.0671546), wk = 0.0039062 k( 182) = ( 0.3750000 -0.1095131 0.1840840), wk = 0.0039062 k( 183) = ( 0.3750000 -0.1095131 -1.5745866), wk = 0.0039062 k( 184) = ( 0.3750000 -0.1095131 -1.3233479), wk = 0.0039062 k( 185) = ( 0.3750000 -0.1095131 -1.0721093), wk = 0.0039062 k( 186) = ( 0.3750000 -0.1095131 -0.8208706), wk = 0.0039062 k( 187) = ( 0.3750000 0.1144102 -0.6835583), wk = 0.0039062 k( 188) = ( 0.3750000 0.1144102 -0.4323197), wk = 0.0039062 k( 189) = ( 0.3750000 0.1144102 -0.1810810), wk = 0.0039062 k( 190) = ( 0.3750000 0.1144102 0.0701576), wk = 0.0039062 k( 191) = ( 0.3750000 0.1144102 -1.6885130), wk = 0.0039062 k( 192) = ( 0.3750000 0.1144102 -1.4372743), wk = 0.0039062 k( 193) = ( 0.3750000 0.1144102 -1.1860357), wk = 0.0039062 k( 194) = ( 0.3750000 0.1144102 -0.9347970), wk = 0.0039062 k( 195) = ( 0.3750000 -1.4530528 0.1139264), wk = 0.0039062 k( 196) = ( 0.3750000 -1.4530528 0.3651651), wk = 0.0039062 k( 197) = ( 0.3750000 -1.4530528 0.6164037), wk = 0.0039062 k( 198) = ( 0.3750000 -1.4530528 0.8676424), wk = 0.0039062 k( 199) = ( 0.3750000 -1.4530528 -0.8910283), wk = 0.0039062 k( 200) = ( 0.3750000 -1.4530528 -0.6397896), wk = 0.0039062 k( 201) = ( 0.3750000 -1.4530528 -0.3885509), wk = 0.0039062 k( 202) = ( 0.3750000 -1.4530528 -0.1373123), wk = 0.0039062 k( 203) = ( 0.3750000 -1.2291295 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.2291295 0.2512387), wk = 0.0039062 k( 205) = ( 0.3750000 -1.2291295 0.5024773), wk = 0.0039062 k( 206) = ( 0.3750000 -1.2291295 0.7537160), wk = 0.0039062 k( 207) = ( 0.3750000 -1.2291295 -1.0049546), wk = 0.0039062 k( 208) = ( 0.3750000 -1.2291295 -0.7537160), wk = 0.0039062 k( 209) = ( 0.3750000 -1.2291295 -0.5024773), wk = 0.0039062 k( 210) = ( 0.3750000 -1.2291295 -0.2512387), wk = 0.0039062 k( 211) = ( 0.3750000 -1.0052062 -0.1139264), wk = 0.0039062 k( 212) = ( 0.3750000 -1.0052062 0.1373123), wk = 0.0039062 k( 213) = ( 0.3750000 -1.0052062 0.3885509), wk = 0.0039062 k( 214) = ( 0.3750000 -1.0052062 0.6397896), wk = 0.0039062 k( 215) = ( 0.3750000 -1.0052062 -1.1188810), wk = 0.0039062 k( 216) = ( 0.3750000 -1.0052062 -0.8676424), wk = 0.0039062 k( 217) = ( 0.3750000 -1.0052062 -0.6164037), wk = 0.0039062 k( 218) = ( 0.3750000 -1.0052062 -0.3651651), wk = 0.0039062 k( 219) = ( 0.3750000 -0.7812829 -0.2278528), wk = 0.0039062 k( 220) = ( 0.3750000 -0.7812829 0.0233859), wk = 0.0039062 k( 221) = ( 0.3750000 -0.7812829 0.2746245), wk = 0.0039062 k( 222) = ( 0.3750000 -0.7812829 0.5258632), wk = 0.0039062 k( 223) = ( 0.3750000 -0.7812829 -1.2328074), wk = 0.0039062 k( 224) = ( 0.3750000 -0.7812829 -0.9815688), wk = 0.0039062 k( 225) = ( 0.3750000 -0.7812829 -0.7303301), wk = 0.0039062 k( 226) = ( 0.3750000 -0.7812829 -0.4790914), wk = 0.0039062 k( 227) = ( -0.5000000 0.7431462 0.4557056), wk = 0.0019531 k( 228) = ( -0.5000000 0.7431462 0.7069442), wk = 0.0039062 k( 229) = ( -0.5000000 0.7431462 0.9581829), wk = 0.0039062 k( 230) = ( -0.5000000 0.7431462 1.2094215), wk = 0.0039062 k( 231) = ( -0.5000000 0.7431462 -0.5492491), wk = 0.0019531 k( 232) = ( -0.5000000 0.9670695 0.3417792), wk = 0.0039062 k( 233) = ( -0.5000000 0.9670695 0.5930178), wk = 0.0039062 k( 234) = ( -0.5000000 0.9670695 0.8442565), wk = 0.0039062 k( 235) = ( -0.5000000 0.9670695 1.0954952), wk = 0.0039062 k( 236) = ( -0.5000000 0.9670695 -0.6631755), wk = 0.0039062 k( 237) = ( -0.5000000 0.9670695 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254) = ( -0.5000000 1.4149161 -0.3885509), wk = 0.0039062 k( 255) = ( -0.5000000 1.4149161 -0.1373123), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1525470 0.9114111), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1525470 1.1626498), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1525470 1.4138885), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1525470 1.6651271), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1525470 -0.0935435), 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 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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 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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 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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 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0.3750000 -0.5000000 0.0000000), wk = 0.0039062 k( 196) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0039062 k( 197) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062 k( 198) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062 k( 199) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 200) = ( 0.3750000 -0.5000000 -0.3750000), wk = 0.0039062 k( 201) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0039062 k( 202) = ( 0.3750000 -0.5000000 -0.1250000), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0039062 k( 211) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 27113 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 18479 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 138, 30) NL pseudopotentials 0.11 Mb ( 69, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 752) G-vector shells 0.00 Mb ( 650) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 138, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.09 Mb ( 102, 2, 30) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 21.99945, renormalised to 22.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 40.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 3.1 total cpu time spent up to now is 48.0 secs total energy = -130.49025821 Ry Harris-Foulkes estimate = -130.50461639 Ry estimated scf accuracy < 0.08581625 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 2.2 total cpu time spent up to now is 67.4 secs total energy = -130.46318375 Ry Harris-Foulkes estimate = -130.51878590 Ry estimated scf accuracy < 0.12786326 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 2.1 total cpu time spent up to now is 86.0 secs total energy = -130.48156036 Ry Harris-Foulkes estimate = -130.51483891 Ry estimated scf accuracy < 0.12408411 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 2.0 total cpu time spent up to now is 103.9 secs total energy = -130.50012571 Ry Harris-Foulkes estimate = -130.50167175 Ry estimated scf accuracy < 0.00526348 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 2.1 total cpu time spent up to now is 121.7 secs total energy = -130.50067102 Ry Harris-Foulkes estimate = -130.50076252 Ry estimated scf accuracy < 0.00047385 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 3.9 total cpu time spent up to now is 142.3 secs total energy = -130.50070128 Ry Harris-Foulkes estimate = -130.50073279 Ry estimated scf accuracy < 0.00014164 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-07, avg # of iterations = 1.6 total cpu time spent up to now is 158.1 secs total energy = -130.50071569 Ry Harris-Foulkes estimate = -130.50071654 Ry estimated scf accuracy < 0.00000286 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 3.6 total cpu time spent up to now is 181.0 secs total energy = -130.50071716 Ry Harris-Foulkes estimate = -130.50071746 Ry estimated scf accuracy < 0.00000118 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-09, avg # of iterations = 1.1 total cpu time spent up to now is 196.8 secs total energy = -130.50071731 Ry Harris-Foulkes estimate = -130.50071731 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-11, avg # of iterations = 3.4 total cpu time spent up to now is 220.1 secs total energy = -130.50071731 Ry Harris-Foulkes estimate = -130.50071732 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-11, avg # of iterations = 2.0 total cpu time spent up to now is 237.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2345 PWs) bands (ev): -11.6129 -11.6129 -10.6701 -10.6701 -1.2099 -1.2099 0.9741 0.9741 1.0264 1.0264 1.9856 1.9856 2.0866 2.0866 2.7387 2.7387 4.3987 4.3987 4.4082 4.4082 4.6241 4.6241 5.8024 5.8024 5.8144 5.8144 8.4139 8.4139 10.4138 10.4138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2512 ( 2320 PWs) bands (ev): -11.5264 -11.5264 -10.6442 -10.6442 -1.0871 -1.0871 0.7575 0.7575 1.0027 1.0027 1.4650 1.4650 1.8814 1.8814 2.7248 2.7248 4.4271 4.4271 4.5242 4.5242 4.7011 4.7011 5.6824 5.6824 5.7495 5.7495 9.0001 9.0001 10.9956 10.9957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5025 ( 2306 PWs) bands (ev): -11.3009 -11.3009 -10.5865 -10.5865 -0.8112 -0.8112 0.1410 0.1410 0.6541 0.6541 0.9918 0.9918 1.5656 1.5656 2.4521 2.4521 4.3900 4.3900 4.7082 4.7082 4.8247 4.8247 5.6589 5.6589 5.6771 5.6771 10.0390 10.0390 10.9428 10.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7537 ( 2289 PWs) bands (ev): -11.0395 -11.0395 -10.5456 -10.5456 -0.8869 -0.8869 -0.4009 -0.4009 0.5543 0.5543 0.9568 0.9568 1.3330 1.3330 1.9435 1.9435 4.3334 4.3334 4.7741 4.7741 4.8750 4.8750 5.6626 5.6626 5.8702 5.8702 9.8115 9.8115 10.5679 10.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-1.0050 ( 2294 PWs) bands (ev): -10.9104 -10.9104 -10.5430 -10.5430 -1.1537 -1.1537 -0.4580 -0.4580 0.7483 0.7483 0.9265 0.9265 1.2648 1.2648 1.6148 1.6148 4.3067 4.3067 4.7757 4.7757 4.8782 4.8782 5.6828 5.6828 5.9779 5.9779 9.4893 9.4893 10.4287 10.4287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2239-0.1139 ( 2320 PWs) bands (ev): -11.5264 -11.5264 -10.6442 -10.6442 -1.0871 -1.0871 0.7575 0.7575 1.0027 1.0027 1.4650 1.4650 1.8814 1.8814 2.7248 2.7248 4.4271 4.4271 4.5242 4.5242 4.7011 4.7011 5.6824 5.6824 5.7495 5.7495 9.0001 9.0001 10.9956 10.9957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2239 0.1373 ( 2318 PWs) bands (ev): -11.5180 -11.5180 -10.6558 -10.6558 -1.0525 -1.0525 0.7441 0.7441 1.0023 1.0023 1.4853 1.4853 1.8794 1.8794 2.6651 2.6651 4.4206 4.4206 4.5223 4.5223 4.7223 4.7223 5.6406 5.6406 5.7645 5.7645 9.0553 9.0553 10.9841 10.9841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2239 0.3886 ( 2303 PWs) bands (ev): -11.3545 -11.3545 -10.6228 -10.6228 -0.8252 -0.8252 0.3848 0.3848 0.8472 0.8472 0.9506 0.9506 1.5851 1.5851 2.4820 2.4820 4.5024 4.5024 4.5856 4.5856 4.8315 4.8315 5.5682 5.5682 5.6756 5.6756 9.9280 9.9280 11.6214 11.6214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2239 0.6398 ( 2305 PWs) bands (ev): -11.1048 -11.1048 -10.5759 -10.5759 -0.6542 -0.6542 -0.2431 -0.2431 0.5663 0.5663 0.8212 0.8212 1.2552 1.2552 2.0631 2.0631 4.4924 4.4924 4.7178 4.7178 4.8637 4.8637 5.5315 5.5315 5.7850 5.7850 10.3307 10.3307 11.1025 11.1025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2239-1.1189 ( 2302 PWs) bands (ev): -10.9081 -10.9081 -10.5479 -10.5479 -0.9688 -0.9688 -0.4097 -0.4097 0.6912 0.6912 0.7922 0.7922 1.0060 1.0060 1.6773 1.6773 4.4484 4.4484 4.7665 4.7665 4.8630 4.8630 5.5816 5.5816 5.9088 5.9088 9.8228 9.8228 11.0561 11.0561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2239-0.8676 ( 2302 PWs) bands (ev): -10.9298 -10.9298 -10.5228 -10.5228 -0.9947 -0.9947 -0.3551 -0.3551 0.5424 0.5424 0.8422 0.8422 0.9406 0.9406 1.8239 1.8239 4.4338 4.4338 4.7730 4.7730 4.8689 4.8689 5.5884 5.5884 5.9007 5.9007 9.8471 9.8471 11.0980 11.0980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2239-0.6164 ( 2313 PWs) bands (ev): -11.1387 -11.1387 -10.5341 -10.5341 -0.7690 -0.7690 -0.0765 -0.0765 0.3483 0.3483 0.8819 0.8819 1.1840 1.1840 2.2726 2.2726 4.4640 4.4640 4.7321 4.7321 4.8658 4.8658 5.5463 5.5463 5.7818 5.7818 10.2743 10.2743 11.3068 11.3068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2239-0.3652 ( 2313 PWs) bands (ev): -11.3784 -11.3784 -10.5910 -10.5910 -0.9165 -0.9165 0.4524 0.4524 0.7678 0.7678 0.9745 0.9745 1.5526 1.5526 2.6370 2.6370 4.4931 4.4931 4.5891 4.5891 4.8114 4.8114 5.6227 5.6227 5.6592 5.6592 9.8205 9.8205 11.8364 11.8364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4478-0.2279 ( 2306 PWs) bands (ev): -11.3009 -11.3009 -10.5865 -10.5865 -0.8112 -0.8112 0.1410 0.1410 0.6541 0.6541 0.9918 0.9918 1.5656 1.5656 2.4521 2.4521 4.3900 4.3900 4.7082 4.7082 4.8247 4.8247 5.6589 5.6589 5.6771 5.6771 10.0390 10.0390 10.9428 10.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4478 0.0234 ( 2303 PWs) bands (ev): -11.3545 -11.3545 -10.6228 -10.6228 -0.8252 -0.8252 0.3848 0.3848 0.8472 0.8472 0.9506 0.9506 1.5851 1.5851 2.4820 2.4820 4.5024 4.5024 4.5856 4.5856 4.8315 4.8315 5.5682 5.5682 5.6756 5.6756 9.9280 9.9280 11.6214 11.6214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4478 0.2746 ( 2313 PWs) bands (ev): -11.2711 -11.2711 -10.6250 -10.6250 -0.7278 -0.7278 0.2221 0.2221 0.5905 0.5905 0.9995 0.9995 1.5465 1.5465 2.3382 2.3382 4.3566 4.3566 4.7009 4.7009 4.8899 4.8899 5.4834 5.4834 5.7245 5.7245 10.1012 10.1012 11.5924 11.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4478 0.5259 ( 2308 PWs) bands (ev): -11.0842 -11.0842 -10.6009 -10.6009 -0.6497 -0.6497 -0.0652 -0.0652 0.3889 0.3889 0.8420 0.8420 1.2360 1.2360 2.0553 2.0553 4.4407 4.4407 4.7375 4.7375 4.8965 4.8965 5.4937 5.4937 5.7352 5.7352 10.4391 10.4391 12.0128 12.0128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4478-1.2328 ( 2303 PWs) bands (ev): -10.8903 -10.8903 -10.5704 -10.5704 -0.6576 -0.6576 -0.3093 -0.3093 0.2974 0.2974 0.6430 0.6430 0.9388 0.9388 1.7362 1.7362 4.5810 4.5810 4.7509 4.7509 4.8477 4.8477 5.5129 5.5129 5.7901 5.7901 10.5071 10.5071 11.9533 11.9533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4478-0.9816 ( 2300 PWs) bands (ev): -10.8326 -10.8326 -10.5283 -10.5283 -0.7473 -0.7473 -0.2797 -0.2797 0.1554 0.1554 0.6213 0.6213 0.7197 0.7197 1.7181 1.7181 4.5827 4.5827 4.7701 4.7701 4.8706 4.8706 5.5463 5.5463 5.7845 5.7845 10.3237 10.3237 12.1195 12.1195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4478-0.7303 ( 2297 PWs) bands (ev): -10.9475 -10.9475 -10.5044 -10.5044 -0.8078 -0.8078 -0.0311 -0.0311 0.1120 0.1120 0.6167 0.6167 0.8007 0.8007 1.9816 1.9816 4.5513 4.5513 4.7723 4.7723 4.8582 4.8582 5.4988 5.4988 5.8277 5.8277 10.3219 10.3219 12.2022 12.2023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4478-0.4791 ( 2313 PWs) bands (ev): -11.1387 -11.1387 -10.5341 -10.5341 -0.7690 -0.7690 -0.0765 -0.0765 0.3483 0.3483 0.8819 0.8819 1.1840 1.1840 2.2726 2.2726 4.4640 4.4640 4.7321 4.7321 4.8658 4.8658 5.5463 5.5463 5.7818 5.7818 10.2743 10.2743 11.3068 11.3068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6718-0.3418 ( 2289 PWs) bands (ev): -11.0395 -11.0395 -10.5456 -10.5456 -0.8869 -0.8869 -0.4009 -0.4009 0.5543 0.5543 0.9568 0.9568 1.3330 1.3330 1.9435 1.9435 4.3334 4.3334 4.7741 4.7741 4.8750 4.8750 5.6626 5.6626 5.8702 5.8702 9.8115 9.8115 10.5679 10.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6718-0.0905 ( 2305 PWs) bands (ev): -11.1048 -11.1048 -10.5759 -10.5759 -0.6542 -0.6542 -0.2431 -0.2431 0.5663 0.5663 0.8212 0.8212 1.2552 1.2552 2.0631 2.0631 4.4924 4.4924 4.7178 4.7178 4.8637 4.8637 5.5315 5.5315 5.7850 5.7850 10.3307 10.3307 11.1025 11.1025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6718 0.1607 ( 2308 PWs) bands (ev): -11.0842 -11.0842 -10.6009 -10.6009 -0.6497 -0.6497 -0.0652 -0.0652 0.3889 0.3889 0.8420 0.8420 1.2360 1.2360 2.0553 2.0553 4.4407 4.4407 4.7375 4.7375 4.8965 4.8965 5.4937 5.4937 5.7352 5.7352 10.4391 10.4391 12.0128 12.0128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6718 0.4119 ( 2301 PWs) bands (ev): -10.9799 -10.9799 -10.6157 -10.6157 -0.8167 -0.8167 -0.2380 -0.2380 0.3808 0.3808 1.0113 1.0113 1.2540 1.2540 1.9088 1.9088 4.2685 4.2685 4.7707 4.7707 4.9152 4.9152 5.5990 5.5990 5.7716 5.7716 10.0847 10.0847 11.3878 11.3878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6718-1.3467 ( 2302 PWs) bands (ev): -10.8483 -10.8483 -10.6149 -10.6149 -0.8633 -0.8633 -0.3270 -0.3270 0.4023 0.4023 0.8138 0.8138 1.0315 1.0315 1.7388 1.7388 4.3828 4.3828 4.7826 4.7826 4.8684 4.8684 5.6463 5.6463 5.7581 5.7581 10.3212 10.3212 11.5453 11.5453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6718-1.0955 ( 2296 PWs) bands (ev): -10.7905 -10.7905 -10.5748 -10.5748 -0.6111 -0.6111 -0.2276 -0.2276 -0.1126 -0.1126 0.6732 0.6732 0.7992 0.7992 1.6628 1.6628 4.5710 4.5710 4.7681 4.7681 4.8714 4.8714 5.6464 5.6464 5.6658 5.6658 10.7337 10.7337 12.0756 12.0757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6718-0.8443 ( 2300 PWs) bands (ev): -10.8326 -10.8326 -10.5283 -10.5283 -0.7473 -0.7473 -0.2797 -0.2797 0.1554 0.1554 0.6213 0.6213 0.7197 0.7197 1.7181 1.7181 4.5827 4.5827 4.7701 4.7701 4.8706 4.8706 5.5463 5.5463 5.7845 5.7845 10.3237 10.3237 12.1195 12.1195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6718-0.5930 ( 2302 PWs) bands (ev): -10.9298 -10.9298 -10.5228 -10.5228 -0.9947 -0.9947 -0.3551 -0.3551 0.5424 0.5424 0.8422 0.8422 0.9406 0.9406 1.8239 1.8239 4.4338 4.4338 4.7730 4.7730 4.8689 4.8689 5.5884 5.5884 5.9007 5.9007 9.8471 9.8471 11.0980 11.0980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8957 0.4557 ( 2294 PWs) bands (ev): -10.9104 -10.9104 -10.5430 -10.5430 -1.1537 -1.1537 -0.4580 -0.4580 0.7483 0.7483 0.9265 0.9265 1.2648 1.2648 1.6148 1.6148 4.3067 4.3067 4.7757 4.7757 4.8782 4.8782 5.6828 5.6828 5.9779 5.9779 9.4893 9.4893 10.4287 10.4287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8957 0.7069 ( 2302 PWs) bands (ev): -10.9081 -10.9081 -10.5479 -10.5479 -0.9688 -0.9688 -0.4097 -0.4097 0.6912 0.6912 0.7922 0.7922 1.0060 1.0060 1.6773 1.6773 4.4484 4.4484 4.7665 4.7665 4.8630 4.8630 5.5816 5.5816 5.9088 5.9088 9.8228 9.8228 11.0561 11.0561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8957 0.9582 ( 2303 PWs) bands (ev): -10.8903 -10.8903 -10.5704 -10.5704 -0.6576 -0.6576 -0.3093 -0.3093 0.2974 0.2974 0.6430 0.6430 0.9388 0.9388 1.7362 1.7362 4.5810 4.5810 4.7509 4.7509 4.8477 4.8477 5.5129 5.5129 5.7901 5.7901 10.5071 10.5071 11.9533 11.9533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8957 1.2094 ( 2302 PWs) bands (ev): -10.8483 -10.8483 -10.6149 -10.6149 -0.8633 -0.8633 -0.3270 -0.3270 0.4023 0.4023 0.8138 0.8138 1.0315 1.0315 1.7388 1.7388 4.3828 4.3828 4.7826 4.7826 4.8684 4.8684 5.6463 5.6463 5.7581 5.7581 10.3212 10.3212 11.5453 11.5453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8957-0.5492 ( 2316 PWs) bands (ev): -10.8165 -10.8165 -10.6471 -10.6471 -1.0201 -1.0201 -0.4178 -0.4178 0.5122 0.5122 1.0682 1.0682 1.0902 1.0902 1.7280 1.7280 4.2295 4.2295 4.7745 4.7745 4.8748 4.8748 5.7237 5.7237 5.8099 5.8099 9.9486 9.9486 11.1246 11.1246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1858-0.1139 ( 2320 PWs) bands (ev): -11.5264 -11.5264 -10.6442 -10.6442 -1.0871 -1.0871 0.7575 0.7575 1.0027 1.0027 1.4650 1.4650 1.8814 1.8814 2.7248 2.7248 4.4271 4.4271 4.5242 4.5242 4.7011 4.7011 5.6824 5.6824 5.7495 5.7495 9.0001 9.0001 10.9957 10.9957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1858 0.1373 ( 2318 PWs) bands (ev): -11.5180 -11.5180 -10.6558 -10.6558 -1.0525 -1.0525 0.7441 0.7441 1.0023 1.0023 1.4853 1.4853 1.8794 1.8794 2.6651 2.6651 4.4206 4.4206 4.5223 4.5223 4.7223 4.7223 5.6406 5.6406 5.7645 5.7645 9.0553 9.0553 10.9841 10.9841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1858 0.3886 ( 2303 PWs) bands (ev): -11.3545 -11.3545 -10.6228 -10.6228 -0.8252 -0.8252 0.3848 0.3848 0.8472 0.8472 0.9506 0.9506 1.5851 1.5851 2.4820 2.4820 4.5024 4.5024 4.5856 4.5856 4.8315 4.8315 5.5682 5.5682 5.6756 5.6756 9.9280 9.9280 11.6214 11.6214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1858 0.6398 ( 2305 PWs) bands (ev): -11.1048 -11.1048 -10.5759 -10.5759 -0.6542 -0.6542 -0.2431 -0.2431 0.5663 0.5663 0.8212 0.8212 1.2552 1.2552 2.0631 2.0631 4.4924 4.4924 4.7178 4.7178 4.8637 4.8637 5.5315 5.5315 5.7850 5.7850 10.3307 10.3307 11.1025 11.1025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1858-1.1189 ( 2302 PWs) bands (ev): -10.9081 -10.9081 -10.5479 -10.5479 -0.9688 -0.9688 -0.4097 -0.4097 0.6912 0.6912 0.7922 0.7922 1.0060 1.0060 1.6773 1.6773 4.4484 4.4484 4.7665 4.7665 4.8630 4.8630 5.5816 5.5816 5.9088 5.9088 9.8228 9.8228 11.0561 11.0561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1858-0.8676 ( 2302 PWs) bands (ev): -10.9298 -10.9298 -10.5228 -10.5228 -0.9947 -0.9947 -0.3551 -0.3551 0.5424 0.5424 0.8422 0.8422 0.9406 0.9406 1.8239 1.8239 4.4338 4.4338 4.7730 4.7730 4.8689 4.8689 5.5884 5.5884 5.9007 5.9007 9.8471 9.8471 11.0980 11.0980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1858-0.6164 ( 2313 PWs) bands (ev): -11.1387 -11.1387 -10.5341 -10.5341 -0.7690 -0.7690 -0.0765 -0.0765 0.3483 0.3483 0.8819 0.8819 1.1840 1.1840 2.2726 2.2726 4.4640 4.4640 4.7321 4.7321 4.8658 4.8658 5.5463 5.5463 5.7818 5.7818 10.2743 10.2743 11.3068 11.3068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1858-0.3652 ( 2313 PWs) bands (ev): -11.3784 -11.3784 -10.5910 -10.5910 -0.9165 -0.9165 0.4524 0.4524 0.7678 0.7678 0.9745 0.9745 1.5526 1.5526 2.6370 2.6370 4.4931 4.4931 4.5891 4.5891 4.8114 4.8114 5.6227 5.6227 5.6592 5.6592 9.8205 9.8205 11.8364 11.8364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0381-0.2279 ( 2318 PWs) bands (ev): -11.5180 -11.5180 -10.6558 -10.6558 -1.0525 -1.0525 0.7441 0.7441 1.0023 1.0023 1.4853 1.4853 1.8794 1.8794 2.6651 2.6651 4.4206 4.4206 4.5223 4.5223 4.7223 4.7223 5.6406 5.6406 5.7645 5.7645 9.0553 9.0553 10.9841 10.9841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0381 0.0234 ( 2324 PWs) bands (ev): -11.5872 -11.5872 -10.7064 -10.7064 -1.0966 -1.0966 0.9556 0.9556 1.0083 1.0083 2.0137 2.0137 2.1173 2.1173 2.5223 2.5223 4.4013 4.4013 4.4085 4.4085 4.6577 4.6577 5.7846 5.7846 5.7968 5.7968 8.5741 8.5741 10.3148 10.3148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0381 0.2746 ( 2314 PWs) bands (ev): -11.4849 -11.4849 -10.7010 -10.7010 -0.9107 -0.9107 0.7060 0.7060 0.9673 0.9673 1.5220 1.5220 1.9373 1.9373 2.4208 2.4208 4.4330 4.4330 4.5295 4.5295 4.7429 4.7429 5.6679 5.6679 5.7086 5.7086 9.2219 9.2219 10.8059 10.8059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0381 0.5259 ( 2306 PWs) bands (ev): -11.2479 -11.2479 -10.6543 -10.6543 -0.6144 -0.6144 0.0121 0.0121 0.8259 0.8259 0.9410 0.9410 1.6372 1.6372 2.1233 2.1233 4.4027 4.4027 4.7135 4.7135 4.8397 4.8397 5.6214 5.6214 5.6708 5.6708 10.2683 10.2683 10.6647 10.6647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0381-1.2328 ( 2297 PWs) bands (ev): -10.9886 -10.9886 -10.6055 -10.6055 -0.8282 -0.8282 -0.4325 -0.4325 0.7759 0.7759 0.9145 0.9145 1.3868 1.3868 1.6589 1.6589 4.3404 4.3404 4.7724 4.7724 4.8720 4.8720 5.6502 5.6502 5.8620 5.8620 9.7430 9.7430 10.6712 10.6712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0381-0.9816 ( 2296 PWs) bands (ev): -10.9002 -10.9002 -10.5547 -10.5547 -1.1486 -1.1486 -0.4145 -0.4145 0.6609 0.6609 0.9377 0.9377 1.2482 1.2482 1.6628 1.6628 4.2963 4.2963 4.7756 4.7756 4.8778 4.8778 5.7008 5.7008 5.9410 5.9410 9.4924 9.4924 10.6082 10.6082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0381-0.7303 ( 2289 PWs) bands (ev): -11.0555 -11.0555 -10.5262 -10.5262 -0.9304 -0.9304 -0.2563 -0.2563 0.3220 0.3220 1.0156 1.0156 1.2601 1.2601 2.1096 2.1096 4.3082 4.3082 4.7744 4.7744 4.8875 4.8875 5.7028 5.7028 5.7974 5.7974 9.8437 9.8437 10.8448 10.8448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0381-0.4791 ( 2311 PWs) bands (ev): -11.3090 -11.3090 -10.5758 -10.5758 -0.8504 -0.8504 0.2618 0.2618 0.5237 0.5237 1.0208 1.0208 1.5237 1.5237 2.5358 2.5358 4.3673 4.3673 4.7035 4.7035 4.8437 4.8437 5.5963 5.5963 5.7055 5.7055 9.9862 9.9862 11.3195 11.3195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2621-0.3418 ( 2303 PWs) bands (ev): -11.3545 -11.3545 -10.6228 -10.6228 -0.8252 -0.8252 0.3848 0.3848 0.8472 0.8472 0.9506 0.9506 1.5851 1.5851 2.4820 2.4820 4.5024 4.5024 4.5856 4.5856 4.8315 4.8315 5.5682 5.5682 5.6756 5.6756 9.9280 9.9280 11.6214 11.6214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2621-0.0905 ( 2314 PWs) bands (ev): -11.4849 -11.4849 -10.7010 -10.7010 -0.9107 -0.9107 0.7060 0.7060 0.9673 0.9673 1.5220 1.5220 1.9373 1.9373 2.4208 2.4208 4.4330 4.4330 4.5295 4.5295 4.7429 4.7429 5.6679 5.6679 5.7086 5.7086 9.2219 9.2219 10.8059 10.8059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2621 0.1607 ( 2314 PWs) bands (ev): -11.4614 -11.4614 -10.7323 -10.7323 -0.8123 -0.8123 0.6769 0.6769 0.9663 0.9663 1.5642 1.5642 1.9310 1.9310 2.2759 2.2759 4.4232 4.4232 4.5233 4.5233 4.7849 4.7849 5.5683 5.5683 5.7451 5.7451 9.3544 9.3544 10.7873 10.7873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2621 0.4119 ( 2306 PWs) bands (ev): -11.2865 -11.2865 -10.7098 -10.7098 -0.5715 -0.5715 0.2772 0.2772 0.8952 0.8952 0.9905 0.9905 1.6540 1.6540 2.0886 2.0886 4.5186 4.5186 4.5791 4.5791 4.8744 4.8744 5.4964 5.4964 5.6563 5.6563 10.1905 10.1905 11.3654 11.3654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2621-1.3467 ( 2299 PWs) bands (ev): -11.0340 -11.0340 -10.6598 -10.6598 -0.4593 -0.4593 -0.3533 -0.3533 0.7452 0.7452 0.7979 0.7979 1.3251 1.3251 1.7129 1.7129 4.5060 4.5060 4.7071 4.7071 4.8701 4.8701 5.5322 5.5322 5.7348 5.7348 10.3767 10.3767 11.1587 11.1587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2621-1.0955 ( 2306 PWs) bands (ev): -10.8647 -10.8647 -10.5967 -10.5967 -0.9429 -0.9429 -0.3700 -0.3700 0.6541 0.6541 0.8205 0.8205 1.0482 1.0482 1.5725 1.5725 4.4435 4.4435 4.7645 4.7645 4.8586 4.8586 5.6090 5.6090 5.8580 5.8580 9.8611 9.8611 11.2554 11.2554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2621-0.8443 ( 2302 PWs) bands (ev): -10.9257 -10.9257 -10.5277 -10.5277 -0.9913 -0.9913 -0.2460 -0.2460 0.3561 0.3561 0.8658 0.8658 0.9182 0.9182 1.9046 1.9046 4.4094 4.4094 4.7794 4.7794 4.8735 4.8735 5.6177 5.6177 5.8455 5.8455 9.9365 9.9365 11.3725 11.3725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2621-0.5930 ( 2308 PWs) bands (ev): -11.1315 -11.1315 -10.5430 -10.5430 -0.7632 -0.7632 0.0627 0.0627 0.2081 0.2081 0.8895 0.8895 1.1745 1.1745 2.2697 2.2697 4.4429 4.4429 4.7396 4.7396 4.8792 4.8792 5.5345 5.5345 5.7572 5.7572 10.3079 10.3079 11.6618 11.6619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4860-0.4557 ( 2305 PWs) bands (ev): -11.1048 -11.1048 -10.5759 -10.5759 -0.6542 -0.6542 -0.2431 -0.2431 0.5663 0.5663 0.8212 0.8212 1.2552 1.2552 2.0631 2.0631 4.4924 4.4924 4.7178 4.7178 4.8637 4.8637 5.5315 5.5315 5.7850 5.7850 10.3307 10.3307 11.1025 11.1025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4860-0.2045 ( 2306 PWs) bands (ev): -11.2479 -11.2479 -10.6543 -10.6543 -0.6144 -0.6144 0.0121 0.0121 0.8259 0.8259 0.9410 0.9410 1.6372 1.6372 2.1233 2.1233 4.4027 4.4027 4.7135 4.7135 4.8397 4.8397 5.6214 5.6214 5.6708 5.6708 10.2683 10.2683 10.6647 10.6647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4860 0.0468 ( 2306 PWs) bands (ev): -11.2865 -11.2865 -10.7098 -10.7098 -0.5715 -0.5715 0.2772 0.2772 0.8952 0.8952 0.9905 0.9905 1.6540 1.6540 2.0886 2.0886 4.5186 4.5186 4.5791 4.5791 4.8744 4.8744 5.4964 5.4964 5.6563 5.6563 10.1905 10.1905 11.3654 11.3654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4860 0.2980 ( 2302 PWs) bands (ev): -11.1930 -11.1930 -10.7214 -10.7214 -0.4897 -0.4897 0.1290 0.1290 0.7507 0.7507 0.9487 0.9487 1.6108 1.6108 1.9437 1.9437 4.3617 4.3617 4.7012 4.7012 4.9338 4.9338 5.3993 5.3993 5.7102 5.7102 10.2734 10.2734 11.5249 11.5249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4860-1.4607 ( 2300 PWs) bands (ev): -11.0025 -11.0025 -10.6956 -10.6956 -0.5046 -0.5046 -0.1595 -0.1595 0.5933 0.5933 0.8216 0.8216 1.3065 1.3065 1.7088 1.7088 4.4535 4.4535 4.7291 4.7291 4.9027 4.9027 5.4844 5.4844 5.6958 5.6958 10.5562 10.5562 11.7380 11.7380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4860-1.2094 ( 2298 PWs) bands (ev): -10.8286 -10.8286 -10.6383 -10.6383 -0.5376 -0.5376 -0.4042 -0.4042 0.2830 0.2830 0.7668 0.7668 0.9773 0.9773 1.5507 1.5507 4.6049 4.6049 4.7270 4.7270 4.8421 4.8421 5.5493 5.5493 5.7390 5.7390 10.6697 10.6697 11.6270 11.6270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4860-0.9582 ( 2299 PWs) bands (ev): -10.8169 -10.8169 -10.5458 -10.5458 -0.7196 -0.7196 -0.2075 -0.2075 0.0373 0.0373 0.6007 0.6007 0.7651 0.7651 1.7112 1.7112 4.5776 4.5776 4.7694 4.7694 4.8708 4.8708 5.5806 5.5806 5.7427 5.7427 10.4546 10.4546 12.0109 12.0109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4860-0.7069 ( 2304 PWs) bands (ev): -10.9327 -10.9327 -10.5219 -10.5219 -0.7658 -0.7658 -0.1629 -0.1629 0.2360 0.2360 0.5852 0.5852 0.8606 0.8606 1.9114 1.9114 4.5599 4.5599 4.7672 4.7672 4.8548 4.8548 5.5000 5.5000 5.8190 5.8190 10.3771 10.3771 12.1652 12.1652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0815 0.3418 ( 2302 PWs) bands (ev): -10.9081 -10.9081 -10.5479 -10.5479 -0.9688 -0.9688 -0.4097 -0.4097 0.6912 0.6912 0.7922 0.7922 1.0060 1.0060 1.6773 1.6773 4.4484 4.4484 4.7665 4.7665 4.8630 4.8630 5.5816 5.5816 5.9088 5.9088 9.8228 9.8228 11.0561 11.0561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0815 0.5930 ( 2297 PWs) bands (ev): -10.9886 -10.9886 -10.6055 -10.6055 -0.8282 -0.8282 -0.4325 -0.4325 0.7759 0.7759 0.9145 0.9145 1.3868 1.3868 1.6589 1.6589 4.3404 4.3404 4.7724 4.7724 4.8720 4.8720 5.6502 5.6502 5.8620 5.8620 9.7430 9.7430 10.6712 10.6712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0815 0.8443 ( 2299 PWs) bands (ev): -11.0340 -11.0340 -10.6598 -10.6598 -0.4593 -0.4593 -0.3533 -0.3533 0.7452 0.7452 0.7979 0.7979 1.3251 1.3251 1.7129 1.7129 4.5060 4.5060 4.7071 4.7071 4.8701 4.8701 5.5322 5.5322 5.7348 5.7348 10.3767 10.3767 11.1587 11.1587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0815 1.0955 ( 2300 PWs) bands (ev): -11.0025 -11.0025 -10.6956 -10.6956 -0.5046 -0.5046 -0.1595 -0.1595 0.5933 0.5933 0.8216 0.8216 1.3065 1.3065 1.7088 1.7088 4.4535 4.4535 4.7291 4.7291 4.9027 4.9027 5.4844 5.4844 5.6958 5.6958 10.5562 10.5562 11.7380 11.7380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0815-0.6632 ( 2300 PWs) bands (ev): -10.8973 -10.8973 -10.7073 -10.7073 -0.7674 -0.7674 -0.2798 -0.2798 0.6146 0.6146 0.9511 0.9511 1.3221 1.3221 1.6347 1.6347 4.2760 4.2760 4.7690 4.7690 4.9105 4.9105 5.5922 5.5922 5.7594 5.7594 10.0882 10.0882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0815-0.4119 ( 2301 PWs) bands (ev): -10.8018 -10.8018 -10.6647 -10.6647 -0.8565 -0.8565 -0.3404 -0.3404 0.4831 0.4831 0.8229 0.8229 1.0663 1.0663 1.6119 1.6119 4.3957 4.3957 4.7773 4.7773 4.8616 4.8616 5.6759 5.6759 5.7303 5.7303 10.2691 10.2691 11.4645 11.4645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0815-0.1607 ( 2290 PWs) bands (ev): -10.7989 -10.7989 -10.5656 -10.5656 -0.6559 -0.6559 -0.2009 -0.2009 -0.0669 -0.0669 0.6163 0.6163 0.8115 0.8115 1.6812 1.6812 4.5729 4.5729 4.7685 4.7685 4.8712 4.8712 5.6213 5.6213 5.6942 5.6942 10.6442 10.6442 11.9341 11.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0815 0.0905 ( 2302 PWs) bands (ev): -10.8386 -10.8386 -10.5216 -10.5216 -0.7498 -0.7498 -0.3241 -0.3241 0.2274 0.2274 0.5609 0.5609 0.7599 0.7599 1.7129 1.7129 4.5849 4.5849 4.7704 4.7704 4.8703 4.8703 5.5334 5.5334 5.8001 5.8001 10.2883 10.2883 12.1351 12.1351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8576 0.2279 ( 2302 PWs) bands (ev): -10.9298 -10.9298 -10.5228 -10.5228 -0.9947 -0.9947 -0.3551 -0.3551 0.5424 0.5424 0.8422 0.8422 0.9406 0.9406 1.8239 1.8239 4.4338 4.4338 4.7730 4.7730 4.8689 4.8689 5.5884 5.5884 5.9007 5.9007 9.8471 9.8471 11.0980 11.0980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8576 0.4791 ( 2296 PWs) bands (ev): -10.9002 -10.9002 -10.5547 -10.5547 -1.1486 -1.1486 -0.4145 -0.4145 0.6609 0.6609 0.9377 0.9377 1.2482 1.2482 1.6628 1.6628 4.2963 4.2963 4.7756 4.7756 4.8778 4.8778 5.7008 5.7008 5.9410 5.9410 9.4924 9.4924 10.6082 10.6082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8576 0.7303 ( 2306 PWs) bands (ev): -10.8647 -10.8647 -10.5967 -10.5967 -0.9429 -0.9429 -0.3700 -0.3700 0.6541 0.6541 0.8205 0.8205 1.0482 1.0482 1.5725 1.5725 4.4435 4.4435 4.7645 4.7645 4.8586 4.8586 5.6090 5.6090 5.8580 5.8580 9.8611 9.8611 11.2554 11.2554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8576 0.9816 ( 2298 PWs) bands (ev): -10.8286 -10.8286 -10.6383 -10.6383 -0.5376 -0.5376 -0.4042 -0.4042 0.2830 0.2830 0.7668 0.7668 0.9773 0.9773 1.5507 1.5507 4.6049 4.6049 4.7270 4.7270 4.8421 4.8421 5.5493 5.5493 5.7390 5.7390 10.6697 10.6697 11.6270 11.6270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8576-0.7771 ( 2301 PWs) bands (ev): -10.8018 -10.8018 -10.6647 -10.6647 -0.8565 -0.8565 -0.3404 -0.3404 0.4831 0.4831 0.8229 0.8229 1.0663 1.0663 1.6119 1.6119 4.3957 4.3957 4.7773 4.7773 4.8616 4.8616 5.6759 5.6759 5.7303 5.7303 10.2691 10.2691 11.4645 11.4645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8576-0.5259 ( 2305 PWs) bands (ev): -10.8362 -10.8362 -10.6259 -10.6259 -1.0586 -1.0586 -0.3732 -0.3732 0.4910 0.4910 1.0173 1.0173 1.1456 1.1456 1.7373 1.7373 4.2418 4.2418 4.7748 4.7748 4.8754 4.8754 5.7584 5.7584 5.7927 5.7927 9.8131 9.8131 11.1533 11.1533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8576-0.2746 ( 2301 PWs) bands (ev): -10.8965 -10.8965 -10.5613 -10.5613 -0.9361 -0.9361 -0.2370 -0.2370 0.3113 0.3113 0.8174 0.8174 0.9834 0.9834 1.8665 1.8665 4.3888 4.3888 4.7831 4.7831 4.8736 4.8736 5.6401 5.6401 5.7876 5.7876 10.1328 10.1328 11.6198 11.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8576-0.0234 ( 2304 PWs) bands (ev): -10.9327 -10.9327 -10.5219 -10.5219 -0.7658 -0.7658 -0.1629 -0.1629 0.2360 0.2360 0.5852 0.5852 0.8606 0.8606 1.9114 1.9114 4.5599 4.5599 4.7672 4.7672 4.8548 4.8548 5.5000 5.5000 5.8190 5.8190 10.3771 10.3771 12.1652 12.1652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6336 0.1139 ( 2313 PWs) bands (ev): -11.1387 -11.1387 -10.5341 -10.5341 -0.7690 -0.7690 -0.0765 -0.0765 0.3483 0.3483 0.8819 0.8819 1.1840 1.1840 2.2726 2.2726 4.4640 4.4640 4.7321 4.7321 4.8658 4.8658 5.5463 5.5463 5.7818 5.7818 10.2743 10.2743 11.3068 11.3068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6336 0.3652 ( 2289 PWs) bands (ev): -11.0555 -11.0555 -10.5262 -10.5262 -0.9304 -0.9304 -0.2563 -0.2563 0.3220 0.3220 1.0156 1.0156 1.2601 1.2601 2.1096 2.1096 4.3082 4.3082 4.7744 4.7744 4.8875 4.8875 5.7028 5.7028 5.7974 5.7974 9.8437 9.8437 10.8448 10.8448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6336 0.6164 ( 2302 PWs) bands (ev): -10.9257 -10.9257 -10.5277 -10.5277 -0.9913 -0.9913 -0.2460 -0.2460 0.3561 0.3561 0.8658 0.8658 0.9182 0.9182 1.9046 1.9046 4.4094 4.4094 4.7794 4.7794 4.8735 4.8735 5.6177 5.6177 5.8455 5.8455 9.9365 9.9365 11.3725 11.3725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6336 0.8676 ( 2299 PWs) bands (ev): -10.8169 -10.8169 -10.5458 -10.5458 -0.7196 -0.7196 -0.2075 -0.2075 0.0373 0.0373 0.6007 0.6007 0.7651 0.7651 1.7112 1.7112 4.5776 4.5776 4.7694 4.7694 4.8708 4.8708 5.5806 5.5806 5.7427 5.7427 10.4546 10.4546 12.0109 12.0109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6336-0.8910 ( 2290 PWs) bands (ev): -10.7989 -10.7989 -10.5656 -10.5656 -0.6559 -0.6559 -0.2009 -0.2009 -0.0669 -0.0669 0.6163 0.6163 0.8115 0.8115 1.6812 1.6812 4.5729 4.5729 4.7685 4.7685 4.8712 4.8712 5.6213 5.6213 5.6942 5.6942 10.6442 10.6442 11.9341 11.9342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6336-0.6398 ( 2301 PWs) bands (ev): -10.8965 -10.8965 -10.5613 -10.5613 -0.9361 -0.9361 -0.2370 -0.2370 0.3113 0.3113 0.8174 0.8174 0.9834 0.9834 1.8665 1.8665 4.3888 4.3888 4.7831 4.7831 4.8736 4.8736 5.6401 5.6401 5.7876 5.7876 10.1328 10.1328 11.6198 11.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6336-0.3886 ( 2294 PWs) bands (ev): -11.0349 -11.0349 -10.5513 -10.5513 -0.9006 -0.9006 -0.1542 -0.1542 0.2150 0.2150 1.0520 1.0520 1.2138 1.2138 2.0951 2.0951 4.2812 4.2812 4.7729 4.7729 4.9045 4.9045 5.6841 5.6841 5.7485 5.7485 9.9443 9.9443 11.2513 11.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6336-0.1373 ( 2308 PWs) bands (ev): -11.1315 -11.1315 -10.5430 -10.5430 -0.7632 -0.7632 0.0627 0.0627 0.2081 0.2081 0.8895 0.8895 1.1745 1.1745 2.2697 2.2697 4.4429 4.4429 4.7396 4.7396 4.8793 4.8793 5.5345 5.5345 5.7572 5.7572 10.3079 10.3079 11.6618 11.6618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4097 0.0000 ( 2313 PWs) bands (ev): -11.3784 -11.3784 -10.5910 -10.5910 -0.9165 -0.9165 0.4524 0.4524 0.7678 0.7678 0.9745 0.9745 1.5526 1.5526 2.6370 2.6370 4.4931 4.4931 4.5891 4.5891 4.8114 4.8114 5.6227 5.6227 5.6592 5.6592 9.8205 9.8205 11.8364 11.8364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4097 0.2512 ( 2311 PWs) bands (ev): -11.3090 -11.3090 -10.5758 -10.5758 -0.8504 -0.8504 0.2618 0.2618 0.5237 0.5237 1.0208 1.0208 1.5237 1.5237 2.5358 2.5358 4.3673 4.3673 4.7035 4.7035 4.8437 4.8437 5.5963 5.5963 5.7055 5.7055 9.9862 9.9862 11.3195 11.3195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4097 0.5025 ( 2308 PWs) bands (ev): -11.1315 -11.1315 -10.5430 -10.5430 -0.7632 -0.7632 0.0627 0.0627 0.2081 0.2081 0.8895 0.8895 1.1745 1.1745 2.2697 2.2697 4.4429 4.4429 4.7396 4.7396 4.8793 4.8793 5.5345 5.5345 5.7572 5.7572 10.3079 10.3079 11.6618 11.6618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4097 0.7537 ( 2304 PWs) bands (ev): -10.9327 -10.9327 -10.5219 -10.5219 -0.7658 -0.7658 -0.1629 -0.1629 0.2360 0.2360 0.5852 0.5852 0.8606 0.8606 1.9114 1.9114 4.5599 4.5599 4.7672 4.7672 4.8548 4.8548 5.5000 5.5000 5.8190 5.8190 10.3771 10.3771 12.1652 12.1652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4097-1.0050 ( 2302 PWs) bands (ev): -10.8386 -10.8386 -10.5216 -10.5216 -0.7498 -0.7498 -0.3241 -0.3241 0.2274 0.2274 0.5609 0.5609 0.7599 0.7599 1.7129 1.7129 4.5849 4.5849 4.7704 4.7704 4.8703 4.8703 5.5334 5.5334 5.8001 5.8001 10.2883 10.2883 12.1351 12.1351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4097-0.7537 ( 2304 PWs) bands (ev): -10.9327 -10.9327 -10.5219 -10.5219 -0.7658 -0.7658 -0.1629 -0.1629 0.2360 0.2360 0.5852 0.5852 0.8606 0.8606 1.9114 1.9114 4.5599 4.5599 4.7672 4.7672 4.8548 4.8548 5.5000 5.5000 5.8190 5.8190 10.3771 10.3771 12.1652 12.1652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4097-0.5025 ( 2308 PWs) bands (ev): -11.1315 -11.1315 -10.5430 -10.5430 -0.7632 -0.7632 0.0627 0.0627 0.2081 0.2081 0.8895 0.8895 1.1745 1.1745 2.2697 2.2697 4.4429 4.4429 4.7396 4.7396 4.8793 4.8793 5.5345 5.5345 5.7572 5.7572 10.3079 10.3079 11.6618 11.6618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4097-0.2512 ( 2311 PWs) bands (ev): -11.3090 -11.3090 -10.5758 -10.5758 -0.8504 -0.8504 0.2618 0.2618 0.5237 0.5237 1.0208 1.0208 1.5237 1.5237 2.5358 2.5358 4.3673 4.3673 4.7035 4.7035 4.8437 4.8437 5.5963 5.5963 5.7055 5.7055 9.9862 9.9862 11.3195 11.3195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3716-0.2279 ( 2306 PWs) bands (ev): -11.3009 -11.3009 -10.5865 -10.5865 -0.8112 -0.8112 0.1410 0.1410 0.6541 0.6541 0.9918 0.9918 1.5656 1.5656 2.4521 2.4521 4.3900 4.3900 4.7082 4.7082 4.8247 4.8247 5.6589 5.6589 5.6771 5.6771 10.0390 10.0390 10.9428 10.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3716 0.0234 ( 2303 PWs) bands (ev): -11.3545 -11.3545 -10.6228 -10.6228 -0.8252 -0.8252 0.3848 0.3848 0.8472 0.8472 0.9506 0.9506 1.5851 1.5851 2.4820 2.4820 4.5024 4.5024 4.5856 4.5856 4.8315 4.8315 5.5682 5.5682 5.6756 5.6756 9.9280 9.9280 11.6214 11.6214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3716 0.2746 ( 2313 PWs) bands (ev): -11.2711 -11.2711 -10.6250 -10.6250 -0.7278 -0.7278 0.2221 0.2221 0.5905 0.5905 0.9995 0.9995 1.5465 1.5465 2.3382 2.3382 4.3566 4.3566 4.7009 4.7009 4.8899 4.8899 5.4834 5.4834 5.7245 5.7245 10.1012 10.1012 11.5924 11.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3716 0.5259 ( 2308 PWs) bands (ev): -11.0842 -11.0842 -10.6009 -10.6009 -0.6497 -0.6497 -0.0652 -0.0652 0.3889 0.3889 0.8420 0.8420 1.2360 1.2360 2.0553 2.0553 4.4407 4.4407 4.7375 4.7375 4.8965 4.8965 5.4937 5.4937 5.7352 5.7352 10.4391 10.4391 12.0128 12.0128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3716-1.2328 ( 2303 PWs) bands (ev): -10.8903 -10.8903 -10.5704 -10.5704 -0.6576 -0.6576 -0.3093 -0.3093 0.2974 0.2974 0.6430 0.6430 0.9388 0.9388 1.7362 1.7362 4.5810 4.5810 4.7509 4.7509 4.8477 4.8477 5.5129 5.5129 5.7901 5.7901 10.5071 10.5071 11.9533 11.9533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3716-0.9816 ( 2300 PWs) bands (ev): -10.8326 -10.8326 -10.5283 -10.5283 -0.7473 -0.7473 -0.2797 -0.2797 0.1554 0.1554 0.6213 0.6213 0.7197 0.7197 1.7181 1.7181 4.5827 4.5827 4.7701 4.7701 4.8706 4.8706 5.5463 5.5463 5.7845 5.7845 10.3237 10.3237 12.1195 12.1195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3716-0.7303 ( 2297 PWs) bands (ev): -10.9475 -10.9475 -10.5044 -10.5044 -0.8078 -0.8078 -0.0311 -0.0311 0.1120 0.1120 0.6167 0.6167 0.8007 0.8007 1.9816 1.9816 4.5513 4.5513 4.7723 4.7723 4.8582 4.8582 5.4988 5.4988 5.8277 5.8277 10.3219 10.3219 12.2022 12.2023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3716-0.4791 ( 2313 PWs) bands (ev): -11.1387 -11.1387 -10.5341 -10.5341 -0.7690 -0.7690 -0.0765 -0.0765 0.3483 0.3483 0.8819 0.8819 1.1840 1.1840 2.2726 2.2726 4.4640 4.4640 4.7321 4.7321 4.8658 4.8658 5.5463 5.5463 5.7818 5.7818 10.2743 10.2743 11.3068 11.3068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1476-0.3418 ( 2303 PWs) bands (ev): -11.3545 -11.3545 -10.6228 -10.6228 -0.8252 -0.8252 0.3848 0.3848 0.8472 0.8472 0.9506 0.9506 1.5851 1.5851 2.4820 2.4820 4.5024 4.5024 4.5856 4.5856 4.8315 4.8315 5.5682 5.5682 5.6756 5.6756 9.9280 9.9280 11.6214 11.6214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1476-0.0905 ( 2314 PWs) bands (ev): -11.4849 -11.4849 -10.7010 -10.7010 -0.9107 -0.9107 0.7060 0.7060 0.9673 0.9673 1.5220 1.5220 1.9373 1.9373 2.4208 2.4208 4.4330 4.4330 4.5295 4.5295 4.7429 4.7429 5.6679 5.6679 5.7086 5.7086 9.2219 9.2219 10.8059 10.8059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1476 0.1607 ( 2314 PWs) bands (ev): -11.4614 -11.4614 -10.7323 -10.7323 -0.8123 -0.8123 0.6769 0.6769 0.9663 0.9663 1.5642 1.5642 1.9310 1.9310 2.2759 2.2759 4.4232 4.4232 4.5233 4.5233 4.7849 4.7849 5.5683 5.5683 5.7451 5.7451 9.3544 9.3544 10.7873 10.7873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1476 0.4119 ( 2306 PWs) bands (ev): -11.2865 -11.2865 -10.7098 -10.7098 -0.5715 -0.5715 0.2772 0.2772 0.8952 0.8952 0.9905 0.9905 1.6540 1.6540 2.0886 2.0886 4.5186 4.5186 4.5791 4.5791 4.8744 4.8744 5.4964 5.4964 5.6563 5.6563 10.1905 10.1905 11.3654 11.3654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1476-1.3467 ( 2299 PWs) bands (ev): -11.0340 -11.0340 -10.6598 -10.6598 -0.4593 -0.4593 -0.3533 -0.3533 0.7452 0.7452 0.7979 0.7979 1.3251 1.3251 1.7129 1.7129 4.5060 4.5060 4.7071 4.7071 4.8701 4.8701 5.5322 5.5322 5.7348 5.7348 10.3767 10.3767 11.1587 11.1587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1476-1.0955 ( 2306 PWs) bands (ev): -10.8647 -10.8647 -10.5967 -10.5967 -0.9429 -0.9429 -0.3700 -0.3700 0.6541 0.6541 0.8205 0.8205 1.0482 1.0482 1.5725 1.5725 4.4435 4.4435 4.7645 4.7645 4.8586 4.8586 5.6090 5.6090 5.8580 5.8580 9.8611 9.8611 11.2554 11.2554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1476-0.8443 ( 2302 PWs) bands (ev): -10.9257 -10.9257 -10.5277 -10.5277 -0.9913 -0.9913 -0.2460 -0.2460 0.3561 0.3561 0.8658 0.8658 0.9182 0.9182 1.9046 1.9046 4.4094 4.4094 4.7794 4.7794 4.8735 4.8735 5.6177 5.6177 5.8455 5.8455 9.9365 9.9365 11.3725 11.3725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1476-0.5930 ( 2308 PWs) bands (ev): -11.1315 -11.1315 -10.5430 -10.5430 -0.7632 -0.7632 0.0627 0.0627 0.2081 0.2081 0.8895 0.8895 1.1745 1.1745 2.2697 2.2697 4.4429 4.4429 4.7396 4.7396 4.8792 4.8792 5.5345 5.5345 5.7572 5.7572 10.3079 10.3079 11.6618 11.6618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0763-0.4557 ( 2313 PWs) bands (ev): -11.2711 -11.2711 -10.6250 -10.6250 -0.7278 -0.7278 0.2221 0.2221 0.5905 0.5905 0.9995 0.9995 1.5465 1.5465 2.3382 2.3382 4.3566 4.3566 4.7009 4.7009 4.8899 4.8899 5.4834 5.4834 5.7245 5.7245 10.1012 10.1012 11.5924 11.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0763-0.2045 ( 2314 PWs) bands (ev): -11.4614 -11.4614 -10.7323 -10.7323 -0.8123 -0.8123 0.6769 0.6769 0.9663 0.9663 1.5642 1.5642 1.9310 1.9310 2.2759 2.2759 4.4232 4.4232 4.5233 4.5233 4.7849 4.7849 5.5683 5.5683 5.7451 5.7451 9.3544 9.3544 10.7873 10.7873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0763 0.0468 ( 2328 PWs) bands (ev): -11.5152 -11.5152 -10.8037 -10.8037 -0.7734 -0.7734 0.9145 0.9145 0.9679 0.9679 1.9474 1.9474 2.1185 2.1185 2.1888 2.1888 4.4048 4.4048 4.4087 4.4087 4.7189 4.7189 5.7409 5.7409 5.7535 5.7535 8.9688 8.9688 10.0991 10.0991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0763 0.2980 ( 2318 PWs) bands (ev): -11.4018 -11.4018 -10.8088 -10.8088 -0.5516 -0.5516 0.6181 0.6181 0.9222 0.9222 1.5915 1.5915 1.9091 1.9091 2.0237 2.0237 4.4338 4.4338 4.5336 4.5336 4.8039 4.8039 5.6082 5.6082 5.6642 5.6642 9.6160 9.6160 10.5591 10.5591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0763-1.4607 ( 2299 PWs) bands (ev): -11.1589 -11.1589 -10.7615 -10.7615 -0.3207 -0.3207 -0.0689 -0.0689 0.8951 0.8951 0.9956 0.9956 1.6463 1.6463 1.7121 1.7121 4.3987 4.3987 4.7148 4.7148 4.8745 4.8745 5.5902 5.5902 5.6091 5.6091 10.4519 10.4519 10.6762 10.6762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0763-1.2094 ( 2297 PWs) bands (ev): -10.9091 -10.9091 -10.6945 -10.6945 -0.8097 -0.8097 -0.3384 -0.3384 0.8865 0.8865 0.9296 0.9296 1.3828 1.3828 1.4106 1.4106 4.3258 4.3258 4.7702 4.7702 4.8793 4.8793 5.6726 5.6726 5.7779 5.7779 9.7570 9.7570 10.9811 10.9811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0763-0.9582 ( 2298 PWs) bands (ev): -10.8722 -10.8722 -10.5863 -10.5863 -1.1186 -1.1186 -0.3494 -0.3494 0.5220 0.5220 0.9690 0.9690 1.2051 1.2051 1.7262 1.7262 4.2702 4.2702 4.7753 4.7753 4.8766 4.8766 5.7446 5.7446 5.8512 5.8512 9.5948 9.5948 10.9690 10.9690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0763-0.7069 ( 2294 PWs) bands (ev): -11.0349 -11.0349 -10.5513 -10.5513 -0.9006 -0.9006 -0.1542 -0.1542 0.2150 0.2150 1.0520 1.0520 1.2138 1.2138 2.0951 2.0951 4.2812 4.2812 4.7729 4.7729 4.9045 4.9045 5.6841 5.6841 5.7485 5.7485 9.9443 9.9443 11.2513 11.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3002-0.5696 ( 2308 PWs) bands (ev): -11.0842 -11.0842 -10.6009 -10.6009 -0.6497 -0.6497 -0.0652 -0.0652 0.3889 0.3889 0.8420 0.8420 1.2360 1.2360 2.0553 2.0553 4.4407 4.4407 4.7375 4.7375 4.8965 4.8965 5.4937 5.4937 5.7352 5.7352 10.4391 10.4391 12.0128 12.0128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3002-0.3184 ( 2306 PWs) bands (ev): -11.2865 -11.2865 -10.7098 -10.7098 -0.5715 -0.5715 0.2772 0.2772 0.8952 0.8952 0.9905 0.9905 1.6540 1.6540 2.0886 2.0886 4.5186 4.5186 4.5791 4.5791 4.8744 4.8744 5.4964 5.4964 5.6563 5.6563 10.1905 10.1905 11.3654 11.3654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3002-0.0672 ( 2318 PWs) bands (ev): -11.4018 -11.4018 -10.8088 -10.8088 -0.5516 -0.5516 0.6181 0.6181 0.9222 0.9222 1.5915 1.5915 1.9091 1.9091 2.0237 2.0237 4.4338 4.4338 4.5336 4.5336 4.8039 4.8039 5.6082 5.6082 5.6642 5.6642 9.6160 9.6160 10.5591 10.5591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3002 0.1841 ( 2303 PWs) bands (ev): -11.3689 -11.3689 -10.8494 -10.8494 -0.4075 -0.4075 0.5813 0.5813 0.9211 0.9211 1.5816 1.5816 1.7901 1.7901 2.0145 2.0145 4.4289 4.4289 4.5265 4.5265 4.8391 4.8391 5.5088 5.5088 5.7017 5.7017 9.7521 9.7521 10.5488 10.5488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3002-1.5746 ( 2299 PWs) bands (ev): -11.1894 -11.1894 -10.8257 -10.8257 -0.2299 -0.2299 0.1907 0.1907 0.8526 0.8526 1.1147 1.1147 1.5981 1.5981 1.7333 1.7333 4.5290 4.5290 4.5748 4.5748 4.9112 4.9112 5.4542 5.4542 5.6086 5.6086 10.4671 10.4671 11.1711 11.1711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3002-1.3233 ( 2295 PWs) bands (ev): -10.9366 -10.9366 -10.7676 -10.7676 -0.4285 -0.4285 -0.2454 -0.2454 0.7146 0.7146 1.0063 1.0063 1.3189 1.3189 1.3777 1.3777 4.4961 4.4961 4.7081 4.7081 4.8811 4.8811 5.5664 5.5664 5.6427 5.6427 10.4474 10.4474 11.3294 11.3294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3002-1.0721 ( 2305 PWs) bands (ev): -10.8135 -10.8135 -10.6523 -10.6523 -0.9049 -0.9049 -0.3224 -0.3224 0.5642 0.5642 0.8141 0.8141 1.0762 1.0762 1.5555 1.5555 4.4211 4.4211 4.7693 4.7693 4.8579 4.8579 5.6593 5.6593 5.7725 5.7725 10.0320 10.0320 11.4487 11.4487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3002-0.8209 ( 2301 PWs) bands (ev): -10.8965 -10.8965 -10.5613 -10.5613 -0.9361 -0.9361 -0.2370 -0.2370 0.3113 0.3113 0.8174 0.8174 0.9834 0.9834 1.8665 1.8665 4.3888 4.3888 4.7831 4.7831 4.8736 4.8736 5.6401 5.6401 5.7876 5.7876 10.1328 10.1328 11.6198 11.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2673 0.2279 ( 2303 PWs) bands (ev): -10.8903 -10.8903 -10.5704 -10.5704 -0.6576 -0.6576 -0.3093 -0.3093 0.2974 0.2974 0.6430 0.6430 0.9388 0.9388 1.7362 1.7362 4.5810 4.5810 4.7509 4.7509 4.8477 4.8477 5.5129 5.5129 5.7901 5.7901 10.5071 10.5071 11.9533 11.9533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2673 0.4791 ( 2299 PWs) bands (ev): -11.0340 -11.0340 -10.6598 -10.6598 -0.4593 -0.4593 -0.3533 -0.3533 0.7452 0.7452 0.7979 0.7979 1.3251 1.3251 1.7129 1.7129 4.5060 4.5060 4.7071 4.7071 4.8701 4.8701 5.5322 5.5322 5.7348 5.7348 10.3767 10.3767 11.1587 11.1587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2673 0.7303 ( 2299 PWs) bands (ev): -11.1589 -11.1589 -10.7615 -10.7615 -0.3207 -0.3207 -0.0689 -0.0689 0.8951 0.8951 0.9956 0.9956 1.6463 1.6463 1.7121 1.7121 4.3987 4.3987 4.7148 4.7148 4.8745 4.8745 5.5902 5.5902 5.6091 5.6091 10.4519 10.4519 10.6762 10.6762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2673 0.9816 ( 2299 PWs) bands (ev): -11.1894 -11.1894 -10.8257 -10.8257 -0.2299 -0.2299 0.1907 0.1907 0.8526 0.8526 1.1147 1.1147 1.5981 1.5981 1.7333 1.7333 4.5290 4.5290 4.5748 4.5748 4.9112 4.9112 5.4542 5.4542 5.6086 5.6086 10.4671 10.4671 11.1711 11.1711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2673-0.7771 ( 2309 PWs) bands (ev): -11.0938 -11.0938 -10.8351 -10.8351 -0.2672 -0.2672 0.0963 0.0963 0.8919 0.8919 0.9361 0.9361 1.4939 1.4939 1.6876 1.6876 4.3732 4.3732 4.7049 4.7049 4.9412 4.9412 5.3998 5.3998 5.6698 5.6698 10.3867 10.3867 11.2963 11.2963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2673-0.5259 ( 2302 PWs) bands (ev): -10.9022 -10.9022 -10.8038 -10.8038 -0.4461 -0.4461 -0.1668 -0.1668 0.6881 0.6881 0.9636 0.9636 1.3194 1.3194 1.3842 1.3842 4.4741 4.4741 4.7177 4.7177 4.8942 4.8942 5.5379 5.5379 5.6356 5.6356 10.5479 10.5479 11.4905 11.4905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2673-0.2746 ( 2296 PWs) bands (ev): -10.7819 -10.7819 -10.6875 -10.6875 -0.4831 -0.4831 -0.4380 -0.4380 0.2795 0.2795 0.8129 0.8129 0.9910 0.9910 1.4694 1.4694 4.6172 4.6172 4.7134 4.7134 4.8402 4.8402 5.5825 5.5825 5.6998 5.6998 10.7790 10.7790 11.4427 11.4427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2673-0.0234 ( 2290 PWs) bands (ev): -10.7989 -10.7989 -10.5656 -10.5656 -0.6559 -0.6559 -0.2009 -0.2009 -0.0669 -0.0669 0.6163 0.6163 0.8115 0.8115 1.6812 1.6812 4.5729 4.5729 4.7685 4.7685 4.8712 4.8712 5.6213 5.6213 5.6942 5.6942 10.6442 10.6442 11.9341 11.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0433 0.1139 ( 2300 PWs) bands (ev): -10.8326 -10.8326 -10.5283 -10.5283 -0.7473 -0.7473 -0.2797 -0.2797 0.1554 0.1554 0.6213 0.6213 0.7197 0.7197 1.7181 1.7181 4.5827 4.5827 4.7701 4.7701 4.8706 4.8706 5.5463 5.5463 5.7845 5.7845 10.3237 10.3237 12.1195 12.1195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0433 0.3652 ( 2306 PWs) bands (ev): -10.8647 -10.8647 -10.5967 -10.5967 -0.9429 -0.9429 -0.3700 -0.3700 0.6541 0.6541 0.8205 0.8205 1.0482 1.0482 1.5725 1.5725 4.4435 4.4435 4.7645 4.7645 4.8586 4.8586 5.6090 5.6090 5.8580 5.8580 9.8611 9.8611 11.2554 11.2554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0433 0.6164 ( 2297 PWs) bands (ev): -10.9091 -10.9091 -10.6945 -10.6945 -0.8097 -0.8097 -0.3384 -0.3384 0.8865 0.8865 0.9296 0.9296 1.3828 1.3828 1.4106 1.4106 4.3258 4.3258 4.7702 4.7702 4.8793 4.8793 5.6726 5.6726 5.7779 5.7779 9.7570 9.7570 10.9811 10.9811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0433 0.8676 ( 2295 PWs) bands (ev): -10.9366 -10.9366 -10.7676 -10.7676 -0.4285 -0.4285 -0.2454 -0.2454 0.7146 0.7146 1.0063 1.0063 1.3189 1.3189 1.3777 1.3777 4.4961 4.4961 4.7081 4.7081 4.8811 4.8811 5.5664 5.5664 5.6427 5.6427 10.4474 10.4474 11.3294 11.3294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0433-0.8910 ( 2302 PWs) bands (ev): -10.9022 -10.9022 -10.8038 -10.8038 -0.4461 -0.4461 -0.1668 -0.1668 0.6881 0.6881 0.9636 0.9636 1.3194 1.3194 1.3842 1.3842 4.4741 4.4741 4.7177 4.7177 4.8942 4.8942 5.5379 5.5379 5.6356 5.6356 10.5479 10.5479 11.4905 11.4905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0433-0.6398 ( 2294 PWs) bands (ev): -10.8137 -10.8137 -10.7942 -10.7942 -0.7876 -0.7876 -0.2691 -0.2691 0.8302 0.8302 0.9125 0.9125 1.3592 1.3592 1.4160 1.4160 4.2992 4.2992 4.7688 4.7688 4.8945 4.8945 5.6651 5.6651 5.7195 5.7195 9.9159 9.9159 11.2180 11.2180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0433-0.3886 ( 2305 PWs) bands (ev): -10.8135 -10.8135 -10.6523 -10.6523 -0.9049 -0.9049 -0.3224 -0.3224 0.5642 0.5642 0.8141 0.8141 1.0762 1.0762 1.5555 1.5555 4.4211 4.4211 4.7693 4.7693 4.8579 4.8579 5.6593 5.6593 5.7725 5.7725 10.0320 10.0320 11.4487 11.4487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0433-0.1373 ( 2299 PWs) bands (ev): -10.8169 -10.8169 -10.5458 -10.5458 -0.7196 -0.7196 -0.2075 -0.2075 0.0373 0.0373 0.6007 0.6007 0.7651 0.7651 1.7112 1.7112 4.5776 4.5776 4.7694 4.7694 4.8708 4.8708 5.5806 5.5806 5.7427 5.7427 10.4546 10.4546 12.0109 12.0109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8194 0.0000 ( 2297 PWs) bands (ev): -10.9475 -10.9475 -10.5044 -10.5044 -0.8078 -0.8078 -0.0311 -0.0311 0.1120 0.1120 0.6167 0.6167 0.8007 0.8007 1.9816 1.9816 4.5513 4.5513 4.7723 4.7723 4.8582 4.8582 5.4988 5.4988 5.8277 5.8277 10.3219 10.3219 12.2023 12.2023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8194 0.2512 ( 2302 PWs) bands (ev): -10.9257 -10.9257 -10.5277 -10.5277 -0.9913 -0.9913 -0.2460 -0.2460 0.3561 0.3561 0.8658 0.8658 0.9182 0.9182 1.9046 1.9046 4.4094 4.4094 4.7794 4.7794 4.8735 4.8735 5.6177 5.6177 5.8455 5.8455 9.9365 9.9365 11.3725 11.3725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8194 0.5025 ( 2298 PWs) bands (ev): -10.8722 -10.8722 -10.5863 -10.5863 -1.1186 -1.1186 -0.3494 -0.3494 0.5220 0.5220 0.9690 0.9690 1.2051 1.2051 1.7262 1.7262 4.2702 4.2702 4.7753 4.7753 4.8766 4.8766 5.7446 5.7446 5.8512 5.8512 9.5948 9.5948 10.9690 10.9690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8194 0.7537 ( 2305 PWs) bands (ev): -10.8135 -10.8135 -10.6523 -10.6523 -0.9049 -0.9049 -0.3224 -0.3224 0.5642 0.5642 0.8141 0.8141 1.0762 1.0762 1.5555 1.5555 4.4211 4.4211 4.7693 4.7693 4.8579 4.8579 5.6593 5.6593 5.7725 5.7725 10.0320 10.0320 11.4487 11.4487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8194-1.0050 ( 2296 PWs) bands (ev): -10.7819 -10.7819 -10.6875 -10.6875 -0.4831 -0.4831 -0.4380 -0.4380 0.2795 0.2795 0.8129 0.8129 0.9910 0.9910 1.4694 1.4694 4.6172 4.6172 4.7134 4.7134 4.8402 4.8402 5.5825 5.5825 5.6998 5.6998 10.7790 10.7790 11.4427 11.4427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8194-0.7537 ( 2305 PWs) bands (ev): -10.8135 -10.8135 -10.6523 -10.6523 -0.9049 -0.9049 -0.3224 -0.3224 0.5642 0.5642 0.8141 0.8141 1.0762 1.0762 1.5555 1.5555 4.4211 4.4211 4.7693 4.7693 4.8579 4.8579 5.6593 5.6593 5.7725 5.7725 10.0320 10.0320 11.4487 11.4487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8194-0.5025 ( 2298 PWs) bands (ev): -10.8722 -10.8722 -10.5863 -10.5863 -1.1186 -1.1186 -0.3494 -0.3494 0.5220 0.5220 0.9690 0.9690 1.2051 1.2051 1.7262 1.7262 4.2702 4.2702 4.7753 4.7753 4.8766 4.8766 5.7446 5.7446 5.8512 5.8512 9.5948 9.5948 10.9690 10.9690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8194-0.2512 ( 2302 PWs) bands (ev): -10.9257 -10.9257 -10.5277 -10.5277 -0.9913 -0.9913 -0.2460 -0.2460 0.3561 0.3561 0.8658 0.8658 0.9182 0.9182 1.9046 1.9046 4.4094 4.4094 4.7794 4.7794 4.8735 4.8735 5.6177 5.6177 5.8455 5.8455 9.9365 9.9365 11.3725 11.3725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5955-0.1139 ( 2313 PWs) bands (ev): -11.1387 -11.1387 -10.5341 -10.5341 -0.7690 -0.7690 -0.0765 -0.0765 0.3483 0.3483 0.8819 0.8819 1.1840 1.1840 2.2726 2.2726 4.4640 4.4640 4.7321 4.7321 4.8658 4.8658 5.5463 5.5463 5.7818 5.7818 10.2743 10.2743 11.3068 11.3068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5955 0.1373 ( 2308 PWs) bands (ev): -11.1315 -11.1315 -10.5430 -10.5430 -0.7632 -0.7632 0.0627 0.0627 0.2081 0.2081 0.8895 0.8895 1.1745 1.1745 2.2697 2.2697 4.4429 4.4429 4.7396 4.7396 4.8793 4.8793 5.5345 5.5345 5.7572 5.7572 10.3079 10.3079 11.6618 11.6618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5955 0.3886 ( 2294 PWs) bands (ev): -11.0349 -11.0349 -10.5513 -10.5513 -0.9006 -0.9006 -0.1542 -0.1542 0.2150 0.2150 1.0520 1.0520 1.2138 1.2138 2.0951 2.0951 4.2812 4.2812 4.7729 4.7729 4.9045 4.9045 5.6841 5.6841 5.7485 5.7485 9.9443 9.9443 11.2513 11.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5955 0.6398 ( 2301 PWs) bands (ev): -10.8965 -10.8965 -10.5613 -10.5613 -0.9361 -0.9361 -0.2370 -0.2370 0.3113 0.3113 0.8174 0.8174 0.9834 0.9834 1.8665 1.8665 4.3888 4.3888 4.7831 4.7831 4.8736 4.8736 5.6401 5.6401 5.7876 5.7876 10.1328 10.1328 11.6198 11.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5955-1.1189 ( 2290 PWs) bands (ev): -10.7989 -10.7989 -10.5656 -10.5656 -0.6559 -0.6559 -0.2009 -0.2009 -0.0669 -0.0669 0.6163 0.6163 0.8115 0.8115 1.6812 1.6812 4.5729 4.5729 4.7685 4.7685 4.8712 4.8712 5.6213 5.6213 5.6942 5.6942 10.6442 10.6442 11.9341 11.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5955-0.8676 ( 2299 PWs) bands (ev): -10.8169 -10.8169 -10.5458 -10.5458 -0.7196 -0.7196 -0.2075 -0.2075 0.0373 0.0373 0.6007 0.6007 0.7651 0.7651 1.7112 1.7112 4.5776 4.5776 4.7694 4.7694 4.8708 4.8708 5.5806 5.5806 5.7427 5.7427 10.4546 10.4546 12.0109 12.0109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5955-0.6164 ( 2302 PWs) bands (ev): -10.9257 -10.9257 -10.5277 -10.5277 -0.9913 -0.9913 -0.2460 -0.2460 0.3561 0.3561 0.8658 0.8658 0.9182 0.9182 1.9046 1.9046 4.4094 4.4094 4.7794 4.7794 4.8735 4.8735 5.6177 5.6177 5.8455 5.8455 9.9365 9.9365 11.3725 11.3725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5955-0.3652 ( 2289 PWs) bands (ev): -11.0555 -11.0555 -10.5262 -10.5262 -0.9304 -0.9304 -0.2563 -0.2563 0.3220 0.3220 1.0156 1.0156 1.2601 1.2601 2.1096 2.1096 4.3082 4.3082 4.7744 4.7744 4.8875 4.8875 5.7028 5.7028 5.7974 5.7974 9.8437 9.8437 10.8448 10.8448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5574-0.3418 ( 2289 PWs) bands (ev): -11.0395 -11.0395 -10.5456 -10.5456 -0.8869 -0.8869 -0.4009 -0.4009 0.5543 0.5543 0.9568 0.9568 1.3330 1.3330 1.9435 1.9435 4.3334 4.3334 4.7741 4.7741 4.8750 4.8750 5.6626 5.6626 5.8702 5.8702 9.8115 9.8115 10.5679 10.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5574-0.0905 ( 2305 PWs) bands (ev): -11.1048 -11.1048 -10.5759 -10.5759 -0.6542 -0.6542 -0.2431 -0.2431 0.5663 0.5663 0.8212 0.8212 1.2552 1.2552 2.0631 2.0631 4.4924 4.4924 4.7178 4.7178 4.8637 4.8637 5.5315 5.5315 5.7850 5.7850 10.3307 10.3307 11.1025 11.1025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5574 0.1607 ( 2308 PWs) bands (ev): -11.0842 -11.0842 -10.6009 -10.6009 -0.6497 -0.6497 -0.0652 -0.0652 0.3889 0.3889 0.8420 0.8420 1.2360 1.2360 2.0553 2.0553 4.4407 4.4407 4.7375 4.7375 4.8965 4.8965 5.4937 5.4937 5.7352 5.7352 10.4391 10.4391 12.0128 12.0128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5574 0.4119 ( 2301 PWs) bands (ev): -10.9799 -10.9799 -10.6157 -10.6157 -0.8167 -0.8167 -0.2380 -0.2380 0.3808 0.3808 1.0113 1.0113 1.2540 1.2540 1.9088 1.9088 4.2685 4.2685 4.7707 4.7707 4.9152 4.9152 5.5990 5.5990 5.7716 5.7716 10.0847 10.0847 11.3878 11.3878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5574-1.3467 ( 2302 PWs) bands (ev): -10.8483 -10.8483 -10.6149 -10.6149 -0.8633 -0.8633 -0.3270 -0.3270 0.4023 0.4023 0.8138 0.8138 1.0315 1.0315 1.7388 1.7388 4.3828 4.3828 4.7826 4.7826 4.8684 4.8684 5.6463 5.6463 5.7581 5.7581 10.3212 10.3212 11.5453 11.5453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5574-1.0955 ( 2296 PWs) bands (ev): -10.7905 -10.7905 -10.5748 -10.5748 -0.6111 -0.6111 -0.2276 -0.2276 -0.1126 -0.1126 0.6732 0.6732 0.7992 0.7992 1.6628 1.6628 4.5710 4.5710 4.7681 4.7681 4.8714 4.8714 5.6464 5.6464 5.6658 5.6658 10.7337 10.7337 12.0755 12.0757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5574-0.8443 ( 2300 PWs) bands (ev): -10.8326 -10.8326 -10.5283 -10.5283 -0.7473 -0.7473 -0.2797 -0.2797 0.1554 0.1554 0.6213 0.6213 0.7197 0.7197 1.7181 1.7181 4.5827 4.5827 4.7701 4.7701 4.8706 4.8706 5.5463 5.5463 5.7845 5.7845 10.3237 10.3237 12.1195 12.1195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5574-0.5930 ( 2302 PWs) bands (ev): -10.9298 -10.9298 -10.5228 -10.5228 -0.9947 -0.9947 -0.3551 -0.3551 0.5424 0.5424 0.8422 0.8422 0.9406 0.9406 1.8239 1.8239 4.4338 4.4338 4.7730 4.7730 4.8689 4.8689 5.5884 5.5884 5.9007 5.9007 9.8471 9.8471 11.0980 11.0980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3334-0.4557 ( 2305 PWs) bands (ev): -11.1048 -11.1048 -10.5759 -10.5759 -0.6542 -0.6542 -0.2431 -0.2431 0.5663 0.5663 0.8212 0.8212 1.2552 1.2552 2.0631 2.0631 4.4924 4.4924 4.7178 4.7178 4.8637 4.8637 5.5315 5.5315 5.7850 5.7850 10.3307 10.3307 11.1025 11.1025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3334-0.2045 ( 2306 PWs) bands (ev): -11.2479 -11.2479 -10.6543 -10.6543 -0.6144 -0.6144 0.0121 0.0121 0.8259 0.8259 0.9410 0.9410 1.6372 1.6372 2.1233 2.1233 4.4027 4.4027 4.7135 4.7135 4.8397 4.8397 5.6214 5.6214 5.6708 5.6708 10.2683 10.2683 10.6647 10.6647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3334 0.0468 ( 2306 PWs) bands (ev): -11.2865 -11.2865 -10.7098 -10.7098 -0.5715 -0.5715 0.2772 0.2772 0.8952 0.8952 0.9905 0.9905 1.6540 1.6540 2.0886 2.0886 4.5186 4.5186 4.5791 4.5791 4.8744 4.8744 5.4964 5.4964 5.6563 5.6563 10.1905 10.1905 11.3654 11.3654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3334 0.2980 ( 2302 PWs) bands (ev): -11.1930 -11.1930 -10.7214 -10.7214 -0.4897 -0.4897 0.1290 0.1290 0.7507 0.7507 0.9487 0.9487 1.6108 1.6108 1.9437 1.9437 4.3617 4.3617 4.7012 4.7012 4.9338 4.9338 5.3993 5.3993 5.7102 5.7102 10.2734 10.2734 11.5250 11.5250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3334-1.4607 ( 2300 PWs) bands (ev): -11.0025 -11.0025 -10.6956 -10.6956 -0.5046 -0.5046 -0.1595 -0.1595 0.5933 0.5933 0.8216 0.8216 1.3065 1.3065 1.7088 1.7088 4.4535 4.4535 4.7291 4.7291 4.9027 4.9027 5.4844 5.4844 5.6958 5.6958 10.5562 10.5562 11.7380 11.7380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3334-1.2094 ( 2298 PWs) bands (ev): -10.8286 -10.8286 -10.6383 -10.6383 -0.5376 -0.5376 -0.4042 -0.4042 0.2830 0.2830 0.7668 0.7668 0.9773 0.9773 1.5507 1.5507 4.6049 4.6049 4.7270 4.7270 4.8421 4.8421 5.5493 5.5493 5.7390 5.7390 10.6697 10.6697 11.6270 11.6270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3334-0.9582 ( 2299 PWs) bands (ev): -10.8169 -10.8169 -10.5458 -10.5458 -0.7196 -0.7196 -0.2075 -0.2075 0.0373 0.0373 0.6007 0.6007 0.7651 0.7651 1.7112 1.7112 4.5776 4.5776 4.7694 4.7694 4.8708 4.8708 5.5806 5.5806 5.7427 5.7427 10.4546 10.4546 12.0109 12.0109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3334-0.7069 ( 2304 PWs) bands (ev): -10.9327 -10.9327 -10.5219 -10.5219 -0.7658 -0.7658 -0.1629 -0.1629 0.2360 0.2360 0.5852 0.5852 0.8606 0.8606 1.9114 1.9114 4.5599 4.5599 4.7672 4.7672 4.8548 4.8548 5.5000 5.5000 5.8190 5.8190 10.3771 10.3771 12.1652 12.1652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1095-0.5696 ( 2308 PWs) bands (ev): -11.0842 -11.0842 -10.6009 -10.6009 -0.6497 -0.6497 -0.0652 -0.0652 0.3889 0.3889 0.8420 0.8420 1.2360 1.2360 2.0553 2.0553 4.4407 4.4407 4.7375 4.7375 4.8965 4.8965 5.4937 5.4937 5.7352 5.7352 10.4391 10.4391 12.0128 12.0128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1095-0.3184 ( 2306 PWs) bands (ev): -11.2865 -11.2865 -10.7098 -10.7098 -0.5715 -0.5715 0.2772 0.2772 0.8952 0.8952 0.9905 0.9905 1.6540 1.6540 2.0886 2.0886 4.5186 4.5186 4.5791 4.5791 4.8744 4.8744 5.4964 5.4964 5.6563 5.6563 10.1905 10.1905 11.3654 11.3654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1095-0.0672 ( 2318 PWs) bands (ev): -11.4018 -11.4018 -10.8088 -10.8088 -0.5516 -0.5516 0.6181 0.6181 0.9222 0.9222 1.5915 1.5915 1.9091 1.9091 2.0237 2.0237 4.4338 4.4338 4.5336 4.5336 4.8039 4.8039 5.6082 5.6082 5.6642 5.6642 9.6160 9.6160 10.5591 10.5591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1095 0.1841 ( 2303 PWs) bands (ev): -11.3689 -11.3689 -10.8494 -10.8494 -0.4075 -0.4075 0.5813 0.5813 0.9211 0.9211 1.5816 1.5816 1.7901 1.7901 2.0145 2.0145 4.4289 4.4289 4.5265 4.5265 4.8391 4.8391 5.5088 5.5088 5.7017 5.7017 9.7521 9.7521 10.5488 10.5488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1095-1.5746 ( 2299 PWs) bands (ev): -11.1894 -11.1894 -10.8257 -10.8257 -0.2299 -0.2299 0.1907 0.1907 0.8526 0.8526 1.1147 1.1147 1.5981 1.5981 1.7333 1.7333 4.5290 4.5290 4.5748 4.5748 4.9112 4.9112 5.4542 5.4542 5.6086 5.6086 10.4671 10.4671 11.1711 11.1711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1095-1.3233 ( 2295 PWs) bands (ev): -10.9366 -10.9366 -10.7676 -10.7676 -0.4285 -0.4285 -0.2454 -0.2454 0.7146 0.7146 1.0063 1.0063 1.3189 1.3189 1.3777 1.3777 4.4961 4.4961 4.7081 4.7081 4.8811 4.8811 5.5664 5.5664 5.6427 5.6427 10.4474 10.4474 11.3294 11.3294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1095-1.0721 ( 2305 PWs) bands (ev): -10.8135 -10.8135 -10.6523 -10.6523 -0.9049 -0.9049 -0.3224 -0.3224 0.5642 0.5642 0.8141 0.8141 1.0762 1.0762 1.5555 1.5555 4.4211 4.4211 4.7693 4.7693 4.8579 4.8579 5.6593 5.6593 5.7725 5.7725 10.0320 10.0320 11.4487 11.4487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1095-0.8209 ( 2301 PWs) bands (ev): -10.8965 -10.8965 -10.5613 -10.5613 -0.9361 -0.9361 -0.2370 -0.2370 0.3113 0.3113 0.8174 0.8174 0.9834 0.9834 1.8665 1.8665 4.3888 4.3888 4.7831 4.7831 4.8736 4.8736 5.6401 5.6401 5.7876 5.7876 10.1328 10.1328 11.6198 11.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1144-0.6836 ( 2301 PWs) bands (ev): -10.9799 -10.9799 -10.6157 -10.6157 -0.8167 -0.8167 -0.2380 -0.2380 0.3808 0.3808 1.0113 1.0113 1.2540 1.2540 1.9088 1.9088 4.2685 4.2685 4.7707 4.7707 4.9152 4.9152 5.5990 5.5990 5.7716 5.7716 10.0847 10.0847 11.3878 11.3878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1144-0.4323 ( 2302 PWs) bands (ev): -11.1930 -11.1930 -10.7214 -10.7214 -0.4897 -0.4897 0.1290 0.1290 0.7507 0.7507 0.9487 0.9487 1.6108 1.6108 1.9437 1.9437 4.3617 4.3617 4.7012 4.7012 4.9338 4.9338 5.3993 5.3993 5.7102 5.7102 10.2734 10.2734 11.5249 11.5249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1144-0.1811 ( 2303 PWs) bands (ev): -11.3689 -11.3689 -10.8494 -10.8494 -0.4075 -0.4075 0.5813 0.5813 0.9211 0.9211 1.5816 1.5816 1.7901 1.7901 2.0145 2.0145 4.4289 4.4289 4.5265 4.5265 4.8391 4.8391 5.5088 5.5088 5.7017 5.7017 9.7521 9.7521 10.5488 10.5488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1144 0.0702 ( 2313 PWs) bands (ev): -11.4173 -11.4173 -10.9266 -10.9266 -0.2987 -0.2987 0.8774 0.8774 0.9313 0.9313 1.3116 1.3116 2.1646 2.1646 2.2574 2.2574 4.4071 4.4071 4.4090 4.4090 4.7644 4.7644 5.6963 5.6963 5.7095 5.7095 9.4027 9.4027 9.8938 9.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1144-1.6885 ( 2300 PWs) bands (ev): -11.3051 -11.3051 -10.9250 -10.9250 -0.0874 -0.0874 0.4784 0.4784 0.8924 0.8924 1.3519 1.3519 1.7320 1.7320 2.0634 2.0634 4.4337 4.4337 4.5341 4.5341 4.8476 4.8476 5.5378 5.5378 5.6434 5.6434 10.0097 10.0097 10.3461 10.3461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1144-1.4373 ( 2302 PWs) bands (ev): -11.0662 -11.0662 -10.8651 -10.8651 -0.1865 -0.1865 0.0201 0.0201 0.8819 0.8819 1.1616 1.1616 1.2353 1.2353 1.7146 1.7146 4.3866 4.3866 4.7107 4.7107 4.9133 4.9133 5.4822 5.4822 5.6271 5.6271 10.4255 10.4255 11.0033 11.0033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1144-1.1860 ( 2294 PWs) bands (ev): -10.8137 -10.8137 -10.7942 -10.7942 -0.7876 -0.7876 -0.2691 -0.2691 0.8302 0.8302 0.9125 0.9125 1.3592 1.3592 1.4160 1.4160 4.2992 4.2992 4.7688 4.7688 4.8945 4.8945 5.6651 5.6651 5.7195 5.7195 9.9159 9.9159 11.2180 11.2180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1144-0.9348 ( 2305 PWs) bands (ev): -10.8362 -10.8362 -10.6259 -10.6259 -1.0586 -1.0586 -0.3732 -0.3732 0.4910 0.4910 1.0173 1.0173 1.1456 1.1456 1.7373 1.7373 4.2418 4.2418 4.7748 4.7748 4.8754 4.8754 5.7584 5.7584 5.7927 5.7927 9.8131 9.8131 11.1533 11.1533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4531 0.1139 ( 2302 PWs) bands (ev): -10.8483 -10.8483 -10.6149 -10.6149 -0.8633 -0.8633 -0.3270 -0.3270 0.4023 0.4023 0.8138 0.8138 1.0315 1.0315 1.7388 1.7388 4.3828 4.3828 4.7826 4.7826 4.8684 4.8684 5.6463 5.6463 5.7581 5.7581 10.3212 10.3212 11.5453 11.5453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4531 0.3652 ( 2300 PWs) bands (ev): -11.0025 -11.0025 -10.6956 -10.6956 -0.5046 -0.5046 -0.1595 -0.1595 0.5933 0.5933 0.8216 0.8216 1.3065 1.3065 1.7088 1.7088 4.4535 4.4535 4.7291 4.7291 4.9027 4.9027 5.4844 5.4844 5.6958 5.6958 10.5562 10.5562 11.7380 11.7380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4531 0.6164 ( 2299 PWs) bands (ev): -11.1894 -11.1894 -10.8257 -10.8257 -0.2299 -0.2299 0.1907 0.1907 0.8526 0.8526 1.1147 1.1147 1.5981 1.5981 1.7333 1.7333 4.5290 4.5290 4.5748 4.5748 4.9112 4.9112 5.4542 5.4542 5.6086 5.6086 10.4671 10.4671 11.1711 11.1711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4531 0.8676 ( 2300 PWs) bands (ev): -11.3051 -11.3051 -10.9250 -10.9250 -0.0874 -0.0874 0.4784 0.4784 0.8924 0.8924 1.3519 1.3519 1.7320 1.7320 2.0634 2.0634 4.4337 4.4337 4.5341 4.5341 4.8476 4.8476 5.5378 5.5378 5.6434 5.6434 10.0097 10.0097 10.3461 10.3461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4531-0.8910 ( 2295 PWs) bands (ev): -11.2832 -11.2832 -10.9500 -10.9500 0.0487 0.0487 0.4099 0.4099 0.8917 0.8917 1.2657 1.2657 1.7419 1.7419 2.0615 2.0615 4.4326 4.4326 4.5309 4.5309 4.8613 4.8613 5.4963 5.4963 5.6593 5.6593 10.0806 10.0806 10.3318 10.3318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4531-0.6398 ( 2300 PWs) bands (ev): -11.1232 -11.1232 -10.8996 -10.8996 -0.0097 -0.0097 0.1304 0.1304 0.8359 0.8359 1.2441 1.2441 1.2825 1.2825 1.7491 1.7491 4.5319 4.5319 4.5736 4.5736 4.9250 4.9250 5.4458 5.4458 5.5803 5.5803 10.5946 10.5946 11.0877 11.0877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4531-0.3886 ( 2302 PWs) bands (ev): -10.9022 -10.9022 -10.8038 -10.8038 -0.4461 -0.4461 -0.1668 -0.1668 0.6881 0.6881 0.9636 0.9636 1.3194 1.3194 1.3842 1.3842 4.4741 4.4741 4.7177 4.7177 4.8942 4.8942 5.5379 5.5379 5.6356 5.6356 10.5479 10.5479 11.4905 11.4905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4531-0.1373 ( 2301 PWs) bands (ev): -10.8018 -10.8018 -10.6647 -10.6647 -0.8565 -0.8565 -0.3404 -0.3404 0.4831 0.4831 0.8229 0.8229 1.0663 1.0663 1.6119 1.6119 4.3957 4.3957 4.7773 4.7773 4.8616 4.8616 5.6759 5.6759 5.7303 5.7303 10.2691 10.2691 11.4645 11.4645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2291-0.0000 ( 2296 PWs) bands (ev): -10.7905 -10.7905 -10.5748 -10.5748 -0.6111 -0.6111 -0.2276 -0.2276 -0.1126 -0.1126 0.6732 0.6732 0.7992 0.7992 1.6628 1.6628 4.5710 4.5710 4.7681 4.7681 4.8714 4.8714 5.6464 5.6464 5.6658 5.6658 10.7337 10.7337 12.0754 12.0756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2291 0.2512 ( 2298 PWs) bands (ev): -10.8286 -10.8286 -10.6383 -10.6383 -0.5376 -0.5376 -0.4042 -0.4042 0.2830 0.2830 0.7668 0.7668 0.9773 0.9773 1.5507 1.5507 4.6049 4.6049 4.7270 4.7270 4.8421 4.8421 5.5493 5.5493 5.7390 5.7390 10.6697 10.6697 11.6270 11.6270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2291 0.5025 ( 2295 PWs) bands (ev): -10.9366 -10.9366 -10.7676 -10.7676 -0.4285 -0.4285 -0.2454 -0.2454 0.7146 0.7146 1.0063 1.0063 1.3189 1.3189 1.3777 1.3777 4.4961 4.4961 4.7081 4.7081 4.8811 4.8811 5.5664 5.5664 5.6427 5.6427 10.4474 10.4474 11.3294 11.3294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2291 0.7537 ( 2302 PWs) bands (ev): -11.0662 -11.0662 -10.8651 -10.8651 -0.1865 -0.1865 0.0201 0.0201 0.8819 0.8819 1.1616 1.1616 1.2353 1.2353 1.7146 1.7146 4.3866 4.3866 4.7107 4.7107 4.9133 4.9133 5.4822 5.4822 5.6271 5.6271 10.4255 10.4255 11.0033 11.0033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2291-1.0050 ( 2300 PWs) bands (ev): -11.1232 -11.1232 -10.8996 -10.8996 -0.0097 -0.0097 0.1304 0.1304 0.8359 0.8359 1.2441 1.2441 1.2825 1.2825 1.7491 1.7491 4.5319 4.5319 4.5736 4.5736 4.9250 4.9250 5.4458 5.4458 5.5803 5.5803 10.5946 10.5946 11.0877 11.0877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2291-0.7537 ( 2302 PWs) bands (ev): -11.0662 -11.0662 -10.8651 -10.8651 -0.1865 -0.1865 0.0201 0.0201 0.8819 0.8819 1.1616 1.1616 1.2353 1.2353 1.7146 1.7146 4.3866 4.3866 4.7107 4.7107 4.9133 4.9133 5.4822 5.4822 5.6271 5.6271 10.4255 10.4255 11.0033 11.0033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2291-0.5025 ( 2295 PWs) bands (ev): -10.9366 -10.9366 -10.7676 -10.7676 -0.4285 -0.4285 -0.2454 -0.2454 0.7146 0.7146 1.0063 1.0063 1.3189 1.3189 1.3777 1.3777 4.4961 4.4961 4.7081 4.7081 4.8811 4.8811 5.5664 5.5664 5.6427 5.6427 10.4474 10.4474 11.3294 11.3294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2291-0.2512 ( 2298 PWs) bands (ev): -10.8286 -10.8286 -10.6383 -10.6383 -0.5376 -0.5376 -0.4042 -0.4042 0.2830 0.2830 0.7668 0.7668 0.9773 0.9773 1.5507 1.5507 4.6049 4.6049 4.7270 4.7270 4.8421 4.8421 5.5493 5.5493 5.7390 5.7390 10.6697 10.6697 11.6270 11.6270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0052-0.1139 ( 2300 PWs) bands (ev): -10.8326 -10.8326 -10.5283 -10.5283 -0.7473 -0.7473 -0.2797 -0.2797 0.1554 0.1554 0.6213 0.6213 0.7197 0.7197 1.7181 1.7181 4.5827 4.5827 4.7701 4.7701 4.8706 4.8706 5.5463 5.5463 5.7845 5.7845 10.3237 10.3237 12.1195 12.1195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0052 0.1373 ( 2299 PWs) bands (ev): -10.8169 -10.8169 -10.5458 -10.5458 -0.7196 -0.7196 -0.2075 -0.2075 0.0373 0.0373 0.6007 0.6007 0.7651 0.7651 1.7112 1.7112 4.5776 4.5776 4.7694 4.7694 4.8708 4.8708 5.5806 5.5806 5.7427 5.7427 10.4546 10.4546 12.0109 12.0109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0052 0.3886 ( 2305 PWs) bands (ev): -10.8135 -10.8135 -10.6523 -10.6523 -0.9049 -0.9049 -0.3224 -0.3224 0.5642 0.5642 0.8141 0.8141 1.0762 1.0762 1.5555 1.5555 4.4211 4.4211 4.7693 4.7693 4.8579 4.8579 5.6593 5.6593 5.7725 5.7725 10.0320 10.0320 11.4487 11.4487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0052 0.6398 ( 2294 PWs) bands (ev): -10.8137 -10.8137 -10.7942 -10.7942 -0.7876 -0.7876 -0.2691 -0.2691 0.8302 0.8302 0.9125 0.9125 1.3592 1.3592 1.4160 1.4160 4.2992 4.2992 4.7688 4.7688 4.8945 4.8945 5.6651 5.6651 5.7195 5.7195 9.9159 9.9159 11.2180 11.2180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0052-1.1189 ( 2302 PWs) bands (ev): -10.9022 -10.9022 -10.8038 -10.8038 -0.4461 -0.4461 -0.1668 -0.1668 0.6881 0.6881 0.9636 0.9636 1.3194 1.3194 1.3842 1.3842 4.4741 4.4741 4.7177 4.7177 4.8942 4.8942 5.5379 5.5379 5.6356 5.6356 10.5479 10.5479 11.4905 11.4905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0052-0.8676 ( 2295 PWs) bands (ev): -10.9366 -10.9366 -10.7676 -10.7676 -0.4285 -0.4285 -0.2454 -0.2454 0.7146 0.7146 1.0063 1.0063 1.3189 1.3189 1.3777 1.3777 4.4961 4.4961 4.7081 4.7081 4.8811 4.8811 5.5664 5.5664 5.6427 5.6427 10.4474 10.4474 11.3294 11.3294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0052-0.6164 ( 2297 PWs) bands (ev): -10.9091 -10.9091 -10.6945 -10.6945 -0.8097 -0.8097 -0.3384 -0.3384 0.8865 0.8865 0.9296 0.9296 1.3828 1.3828 1.4106 1.4106 4.3258 4.3258 4.7702 4.7702 4.8793 4.8793 5.6726 5.6726 5.7779 5.7779 9.7570 9.7570 10.9811 10.9811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0052-0.3652 ( 2306 PWs) bands (ev): -10.8647 -10.8647 -10.5967 -10.5967 -0.9429 -0.9429 -0.3700 -0.3700 0.6541 0.6541 0.8205 0.8205 1.0482 1.0482 1.5725 1.5725 4.4435 4.4435 4.7645 4.7645 4.8586 4.8586 5.6090 5.6090 5.8580 5.8580 9.8611 9.8611 11.2554 11.2554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7813-0.2279 ( 2302 PWs) bands (ev): -10.9298 -10.9298 -10.5228 -10.5228 -0.9947 -0.9947 -0.3551 -0.3551 0.5424 0.5424 0.8422 0.8422 0.9406 0.9406 1.8239 1.8239 4.4338 4.4338 4.7730 4.7730 4.8689 4.8689 5.5884 5.5884 5.9007 5.9007 9.8471 9.8471 11.0980 11.0980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7813 0.0234 ( 2304 PWs) bands (ev): -10.9327 -10.9327 -10.5219 -10.5219 -0.7658 -0.7658 -0.1629 -0.1629 0.2360 0.2360 0.5852 0.5852 0.8606 0.8606 1.9114 1.9114 4.5599 4.5599 4.7672 4.7672 4.8548 4.8548 5.5000 5.5000 5.8190 5.8190 10.3771 10.3771 12.1652 12.1652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7813 0.2746 ( 2301 PWs) bands (ev): -10.8965 -10.8965 -10.5613 -10.5613 -0.9361 -0.9361 -0.2370 -0.2370 0.3113 0.3113 0.8174 0.8174 0.9834 0.9834 1.8665 1.8665 4.3888 4.3888 4.7831 4.7831 4.8736 4.8736 5.6401 5.6401 5.7876 5.7876 10.1328 10.1328 11.6198 11.6198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7813 0.5259 ( 2305 PWs) bands (ev): -10.8362 -10.8362 -10.6259 -10.6259 -1.0586 -1.0586 -0.3732 -0.3732 0.4910 0.4910 1.0173 1.0173 1.1456 1.1456 1.7373 1.7373 4.2418 4.2418 4.7748 4.7748 4.8754 4.8754 5.7584 5.7584 5.7927 5.7927 9.8131 9.8131 11.1533 11.1533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7813-1.2328 ( 2301 PWs) bands (ev): -10.8018 -10.8018 -10.6647 -10.6647 -0.8565 -0.8565 -0.3404 -0.3404 0.4831 0.4831 0.8229 0.8229 1.0663 1.0663 1.6119 1.6119 4.3957 4.3957 4.7773 4.7773 4.8616 4.8616 5.6759 5.6759 5.7303 5.7303 10.2691 10.2691 11.4645 11.4645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7813-0.9816 ( 2298 PWs) bands (ev): -10.8286 -10.8286 -10.6383 -10.6383 -0.5376 -0.5376 -0.4042 -0.4042 0.2830 0.2830 0.7668 0.7668 0.9773 0.9773 1.5507 1.5507 4.6049 4.6049 4.7270 4.7270 4.8421 4.8421 5.5493 5.5493 5.7390 5.7390 10.6697 10.6697 11.6270 11.6270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7813-0.7303 ( 2306 PWs) bands (ev): -10.8647 -10.8647 -10.5967 -10.5967 -0.9429 -0.9429 -0.3700 -0.3700 0.6541 0.6541 0.8205 0.8205 1.0482 1.0482 1.5725 1.5725 4.4435 4.4435 4.7645 4.7645 4.8586 4.8586 5.6090 5.6090 5.8580 5.8580 9.8611 9.8611 11.2554 11.2554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7813-0.4791 ( 2296 PWs) bands (ev): -10.9002 -10.9002 -10.5547 -10.5547 -1.1486 -1.1486 -0.4145 -0.4145 0.6609 0.6609 0.9377 0.9377 1.2482 1.2482 1.6628 1.6628 4.2963 4.2963 4.7756 4.7756 4.8778 4.8778 5.7008 5.7008 5.9410 5.9410 9.4924 9.4924 10.6082 10.6082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7431 0.4557 ( 2294 PWs) bands (ev): -10.9104 -10.9104 -10.5430 -10.5430 -1.1537 -1.1537 -0.4580 -0.4580 0.7483 0.7483 0.9265 0.9265 1.2648 1.2648 1.6148 1.6148 4.3067 4.3067 4.7757 4.7757 4.8782 4.8782 5.6828 5.6828 5.9779 5.9779 9.4893 9.4893 10.4287 10.4287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7431 0.7069 ( 2302 PWs) bands (ev): -10.9081 -10.9081 -10.5479 -10.5479 -0.9688 -0.9688 -0.4097 -0.4097 0.6912 0.6912 0.7922 0.7922 1.0060 1.0060 1.6773 1.6773 4.4484 4.4484 4.7665 4.7665 4.8630 4.8630 5.5816 5.5816 5.9088 5.9088 9.8228 9.8228 11.0561 11.0561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7431 0.9582 ( 2303 PWs) bands (ev): -10.8903 -10.8903 -10.5704 -10.5704 -0.6576 -0.6576 -0.3093 -0.3093 0.2974 0.2974 0.6430 0.6430 0.9388 0.9388 1.7362 1.7362 4.5810 4.5810 4.7509 4.7509 4.8477 4.8477 5.5129 5.5129 5.7901 5.7901 10.5071 10.5071 11.9533 11.9533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7431 1.2094 ( 2302 PWs) bands (ev): -10.8483 -10.8483 -10.6149 -10.6149 -0.8633 -0.8633 -0.3270 -0.3270 0.4023 0.4023 0.8138 0.8138 1.0315 1.0315 1.7388 1.7388 4.3828 4.3828 4.7826 4.7826 4.8684 4.8684 5.6463 5.6463 5.7581 5.7581 10.3212 10.3212 11.5453 11.5453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7431-0.5492 ( 2316 PWs) bands (ev): -10.8165 -10.8165 -10.6471 -10.6471 -1.0201 -1.0201 -0.4178 -0.4178 0.5122 0.5122 1.0682 1.0682 1.0902 1.0902 1.7280 1.7280 4.2295 4.2295 4.7745 4.7745 4.8748 4.8748 5.7237 5.7237 5.8099 5.8099 9.9486 9.9486 11.1246 11.1246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9671 0.3418 ( 2302 PWs) bands (ev): -10.9081 -10.9081 -10.5479 -10.5479 -0.9688 -0.9688 -0.4097 -0.4097 0.6912 0.6912 0.7922 0.7922 1.0060 1.0060 1.6773 1.6773 4.4484 4.4484 4.7665 4.7665 4.8630 4.8630 5.5816 5.5816 5.9088 5.9088 9.8228 9.8228 11.0561 11.0561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9671 0.5930 ( 2297 PWs) bands (ev): -10.9886 -10.9886 -10.6055 -10.6055 -0.8282 -0.8282 -0.4325 -0.4325 0.7759 0.7759 0.9145 0.9145 1.3868 1.3868 1.6589 1.6589 4.3404 4.3404 4.7724 4.7724 4.8720 4.8720 5.6502 5.6502 5.8620 5.8620 9.7430 9.7430 10.6712 10.6712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9671 0.8443 ( 2299 PWs) bands (ev): -11.0340 -11.0340 -10.6598 -10.6598 -0.4593 -0.4593 -0.3533 -0.3533 0.7452 0.7452 0.7979 0.7979 1.3251 1.3251 1.7129 1.7129 4.5060 4.5060 4.7071 4.7071 4.8701 4.8701 5.5322 5.5322 5.7348 5.7348 10.3767 10.3767 11.1587 11.1587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9671 1.0955 ( 2300 PWs) bands (ev): -11.0025 -11.0025 -10.6956 -10.6956 -0.5046 -0.5046 -0.1595 -0.1595 0.5933 0.5933 0.8216 0.8216 1.3065 1.3065 1.7088 1.7088 4.4535 4.4535 4.7291 4.7291 4.9027 4.9027 5.4844 5.4844 5.6958 5.6958 10.5562 10.5562 11.7380 11.7380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9671-0.6632 ( 2300 PWs) bands (ev): -10.8973 -10.8973 -10.7073 -10.7073 -0.7674 -0.7674 -0.2798 -0.2798 0.6146 0.6146 0.9511 0.9511 1.3221 1.3221 1.6347 1.6347 4.2760 4.2760 4.7690 4.7690 4.9105 4.9105 5.5922 5.5922 5.7594 5.7594 10.0882 10.0882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9671-0.4119 ( 2301 PWs) bands (ev): -10.8018 -10.8018 -10.6647 -10.6647 -0.8565 -0.8565 -0.3404 -0.3404 0.4831 0.4831 0.8229 0.8229 1.0663 1.0663 1.6119 1.6119 4.3957 4.3957 4.7773 4.7773 4.8616 4.8616 5.6759 5.6759 5.7303 5.7303 10.2691 10.2691 11.4645 11.4645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9671-0.1607 ( 2290 PWs) bands (ev): -10.7989 -10.7989 -10.5656 -10.5656 -0.6559 -0.6559 -0.2009 -0.2009 -0.0669 -0.0669 0.6163 0.6163 0.8115 0.8115 1.6812 1.6812 4.5729 4.5729 4.7685 4.7685 4.8712 4.8712 5.6213 5.6213 5.6942 5.6942 10.6442 10.6442 11.9341 11.9342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9671 0.0905 ( 2302 PWs) bands (ev): -10.8386 -10.8386 -10.5216 -10.5216 -0.7498 -0.7498 -0.3241 -0.3241 0.2274 0.2274 0.5609 0.5609 0.7599 0.7599 1.7129 1.7129 4.5849 4.5849 4.7704 4.7704 4.8703 4.8703 5.5334 5.5334 5.8001 5.8001 10.2883 10.2883 12.1351 12.1351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1910 0.2279 ( 2303 PWs) bands (ev): -10.8903 -10.8903 -10.5704 -10.5704 -0.6576 -0.6576 -0.3093 -0.3093 0.2974 0.2974 0.6430 0.6430 0.9388 0.9388 1.7362 1.7362 4.5810 4.5810 4.7509 4.7509 4.8477 4.8477 5.5129 5.5129 5.7901 5.7901 10.5071 10.5071 11.9533 11.9533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1910 0.4791 ( 2299 PWs) bands (ev): -11.0340 -11.0340 -10.6598 -10.6598 -0.4593 -0.4593 -0.3533 -0.3533 0.7452 0.7452 0.7979 0.7979 1.3251 1.3251 1.7129 1.7129 4.5060 4.5060 4.7071 4.7071 4.8701 4.8701 5.5322 5.5322 5.7348 5.7348 10.3767 10.3767 11.1587 11.1587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1910 0.7303 ( 2299 PWs) bands (ev): -11.1589 -11.1589 -10.7615 -10.7615 -0.3207 -0.3207 -0.0689 -0.0689 0.8951 0.8951 0.9956 0.9956 1.6463 1.6463 1.7121 1.7121 4.3987 4.3987 4.7148 4.7148 4.8745 4.8745 5.5902 5.5902 5.6091 5.6091 10.4519 10.4519 10.6762 10.6762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1910 0.9816 ( 2299 PWs) bands (ev): -11.1894 -11.1894 -10.8257 -10.8257 -0.2299 -0.2299 0.1907 0.1907 0.8526 0.8526 1.1147 1.1147 1.5981 1.5981 1.7333 1.7333 4.5290 4.5290 4.5748 4.5748 4.9112 4.9112 5.4542 5.4542 5.6086 5.6086 10.4671 10.4671 11.1711 11.1711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1910-0.7771 ( 2309 PWs) bands (ev): -11.0938 -11.0938 -10.8351 -10.8351 -0.2672 -0.2672 0.0963 0.0963 0.8919 0.8919 0.9361 0.9361 1.4939 1.4939 1.6876 1.6876 4.3732 4.3732 4.7049 4.7049 4.9412 4.9412 5.3998 5.3998 5.6698 5.6698 10.3867 10.3867 11.2963 11.2963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1910-0.5259 ( 2302 PWs) bands (ev): -10.9022 -10.9022 -10.8038 -10.8038 -0.4461 -0.4461 -0.1668 -0.1668 0.6881 0.6881 0.9636 0.9636 1.3194 1.3194 1.3842 1.3842 4.4741 4.4741 4.7177 4.7177 4.8942 4.8942 5.5379 5.5379 5.6356 5.6356 10.5479 10.5479 11.4905 11.4905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1910-0.2746 ( 2296 PWs) bands (ev): -10.7819 -10.7819 -10.6875 -10.6875 -0.4831 -0.4831 -0.4380 -0.4380 0.2795 0.2795 0.8129 0.8129 0.9910 0.9910 1.4694 1.4694 4.6172 4.6172 4.7134 4.7134 4.8402 4.8402 5.5825 5.5825 5.6998 5.6998 10.7790 10.7790 11.4427 11.4427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1910-0.0234 ( 2290 PWs) bands (ev): -10.7989 -10.7989 -10.5656 -10.5656 -0.6559 -0.6559 -0.2009 -0.2009 -0.0669 -0.0669 0.6163 0.6163 0.8115 0.8115 1.6812 1.6812 4.5729 4.5729 4.7685 4.7685 4.8712 4.8712 5.6213 5.6213 5.6942 5.6942 10.6442 10.6442 11.9341 11.9342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4149 0.1139 ( 2302 PWs) bands (ev): -10.8483 -10.8483 -10.6149 -10.6149 -0.8633 -0.8633 -0.3270 -0.3270 0.4023 0.4023 0.8138 0.8138 1.0315 1.0315 1.7388 1.7388 4.3828 4.3828 4.7826 4.7826 4.8684 4.8684 5.6463 5.6463 5.7581 5.7581 10.3212 10.3212 11.5453 11.5453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4149 0.3652 ( 2300 PWs) bands (ev): -11.0025 -11.0025 -10.6956 -10.6956 -0.5046 -0.5046 -0.1595 -0.1595 0.5933 0.5933 0.8216 0.8216 1.3065 1.3065 1.7088 1.7088 4.4535 4.4535 4.7291 4.7291 4.9027 4.9027 5.4844 5.4844 5.6958 5.6958 10.5562 10.5562 11.7380 11.7380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4149 0.6164 ( 2299 PWs) bands (ev): -11.1894 -11.1894 -10.8257 -10.8257 -0.2299 -0.2299 0.1907 0.1907 0.8526 0.8526 1.1147 1.1147 1.5981 1.5981 1.7333 1.7333 4.5290 4.5290 4.5748 4.5748 4.9112 4.9112 5.4542 5.4542 5.6086 5.6086 10.4671 10.4671 11.1711 11.1711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4149 0.8676 ( 2300 PWs) bands (ev): -11.3051 -11.3051 -10.9250 -10.9250 -0.0874 -0.0874 0.4784 0.4784 0.8924 0.8924 1.3519 1.3519 1.7320 1.7320 2.0634 2.0634 4.4337 4.4337 4.5341 4.5341 4.8476 4.8476 5.5378 5.5378 5.6434 5.6434 10.0097 10.0097 10.3461 10.3461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4149-0.8910 ( 2295 PWs) bands (ev): -11.2832 -11.2832 -10.9500 -10.9500 0.0487 0.0487 0.4099 0.4099 0.8917 0.8917 1.2657 1.2657 1.7419 1.7419 2.0615 2.0615 4.4326 4.4326 4.5309 4.5309 4.8613 4.8613 5.4963 5.4963 5.6593 5.6593 10.0806 10.0806 10.3318 10.3318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4149-0.6398 ( 2300 PWs) bands (ev): -11.1232 -11.1232 -10.8996 -10.8996 -0.0097 -0.0097 0.1304 0.1304 0.8359 0.8359 1.2441 1.2441 1.2825 1.2825 1.7491 1.7491 4.5319 4.5319 4.5736 4.5736 4.9250 4.9250 5.4458 5.4458 5.5803 5.5803 10.5946 10.5946 11.0877 11.0877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4149-0.3886 ( 2302 PWs) bands (ev): -10.9022 -10.9022 -10.8038 -10.8038 -0.4461 -0.4461 -0.1668 -0.1668 0.6881 0.6881 0.9636 0.9636 1.3194 1.3194 1.3842 1.3842 4.4741 4.4741 4.7177 4.7177 4.8942 4.8942 5.5379 5.5379 5.6356 5.6356 10.5479 10.5479 11.4905 11.4905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4149-0.1373 ( 2301 PWs) bands (ev): -10.8018 -10.8018 -10.6647 -10.6647 -0.8565 -0.8565 -0.3404 -0.3404 0.4831 0.4831 0.8229 0.8229 1.0663 1.0663 1.6119 1.6119 4.3957 4.3957 4.7773 4.7773 4.8616 4.8616 5.6759 5.6759 5.7303 5.7303 10.2691 10.2691 11.4645 11.4645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1525 0.9114 ( 2316 PWs) bands (ev): -10.8165 -10.8165 -10.6471 -10.6471 -1.0201 -1.0201 -0.4178 -0.4178 0.5122 0.5122 1.0682 1.0682 1.0902 1.0902 1.7280 1.7280 4.2295 4.2295 4.7745 4.7745 4.8748 4.8748 5.7237 5.7237 5.8099 5.8099 9.9486 9.9486 11.1246 11.1246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1525 1.1626 ( 2300 PWs) bands (ev): -10.8973 -10.8973 -10.7073 -10.7073 -0.7674 -0.7674 -0.2798 -0.2798 0.6146 0.6146 0.9511 0.9511 1.3221 1.3221 1.6347 1.6347 4.2759 4.2759 4.7690 4.7690 4.9105 4.9105 5.5922 5.5922 5.7594 5.7594 10.0882 10.0882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1525 1.4139 ( 2309 PWs) bands (ev): -11.0938 -11.0938 -10.8351 -10.8351 -0.2672 -0.2672 0.0963 0.0963 0.8919 0.8919 0.9361 0.9361 1.4939 1.4939 1.6876 1.6876 4.3732 4.3732 4.7049 4.7049 4.9412 4.9412 5.3998 5.3998 5.6698 5.6698 10.3867 10.3867 11.2963 11.2963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1525 1.6651 ( 2295 PWs) bands (ev): -11.2832 -11.2832 -10.9500 -10.9500 0.0487 0.0487 0.4099 0.4099 0.8917 0.8917 1.2657 1.2657 1.7419 1.7419 2.0615 2.0615 4.4326 4.4326 4.5309 4.5309 4.8613 4.8613 5.4963 5.4963 5.6593 5.6593 10.0806 10.0806 10.3318 10.3318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1525-0.0935 ( 2304 PWs) bands (ev): -11.3587 -11.3587 -10.9954 -10.9954 0.0612 0.0612 0.8642 0.8642 0.8835 0.8835 0.9170 0.9170 2.1906 2.1906 2.2852 2.2852 4.4079 4.4079 4.4091 4.4091 4.7805 4.7805 5.6777 5.6777 5.6910 5.6910 9.6498 9.6498 9.7603 9.7603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.1731 ev ! total energy = -130.50071731 Ry Harris-Foulkes estimate = -130.50071732 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -28.84285738 Ry hartree contribution = 29.45482421 Ry xc contribution = -52.33375276 Ry ewald contribution = -78.77893138 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file FeCl2.save init_run : 6.20s CPU 6.46s WALL ( 1 calls) electrons : 217.87s CPU 229.44s WALL ( 1 calls) Called by init_run: wfcinit : 6.01s CPU 6.18s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 177.85s CPU 188.79s WALL ( 12 calls) sum_band : 39.38s CPU 39.79s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 0.55s CPU 0.57s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.41s WALL ( 6500 calls) cegterg : 171.61s CPU 173.91s WALL ( 3120 calls) Called by sum_band: sum_band:bec : 9.41s CPU 9.35s WALL ( 3120 calls) addusdens : 0.30s CPU 0.30s WALL ( 12 calls) Called by *egterg: h_psi : 139.35s CPU 141.59s WALL ( 11531 calls) s_psi : 3.44s CPU 3.54s WALL ( 11531 calls) g_psi : 0.12s CPU 0.11s WALL ( 8151 calls) cdiaghg : 27.28s CPU 27.54s WALL ( 11011 calls) cegterg:over : 2.35s CPU 2.12s WALL ( 8151 calls) cegterg:upda : 1.44s CPU 1.57s WALL ( 8151 calls) cegterg:last : 0.78s CPU 0.78s WALL ( 3120 calls) cdiaghg:chol : 1.47s CPU 1.55s WALL ( 11011 calls) cdiaghg:inve : 0.32s CPU 0.33s WALL ( 11011 calls) cdiaghg:para : 1.83s CPU 1.91s WALL ( 22022 calls) Called by h_psi: h_psi:vloc : 131.48s CPU 133.40s WALL ( 11531 calls) h_psi:vnl : 7.77s CPU 8.10s WALL ( 11531 calls) add_vuspsi : 4.31s CPU 4.47s WALL ( 11531 calls) General routines calbec : 4.68s CPU 4.85s WALL ( 14651 calls) fft : 0.09s CPU 0.10s WALL ( 366 calls) ffts : 0.02s CPU 0.02s WALL ( 96 calls) fftw : 149.65s CPU 152.00s WALL ( 1119312 calls) interpolate : 0.05s CPU 0.05s WALL ( 96 calls) Parallel routines fft_scatter : 39.43s CPU 40.26s WALL ( 1119774 calls) PWSCF : 3m51.01s CPU 4m12.13s WALL This run was terminated on: 16:50:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=