Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16: 5:17 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Cu.rel-pbe-dn-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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 16 5 1867 1273 237 Max 22 17 6 1882 1294 251 Sum 1519 1183 385 135195 92335 17469 bravais-lattice index = 14 lattice parameter (alat) = 14.7066 a.u. unit-cell volume = 2193.8219 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 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)= 14.706625 celldm(2)= 1.000000 celldm(3)= 1.885534 celldm(4)= 0.203269 celldm(5)= 0.203269 celldm(6)= 0.927473 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.927473 0.373889 0.000000 ) a(3) = ( 0.383271 0.074346 1.844672 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.480608 -0.107795 ) b(2) = ( 0.000000 2.674587 -0.107795 ) b(3) = ( 0.000000 0.000000 0.542102 ) PseudoPot. # 1 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Cu 11.00 63.54600 Cu( 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= 152 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.1807006), wk = 0.0066667 k( 3) = ( 0.0000000 0.2674587 -0.0107795), wk = 0.0066667 k( 4) = ( 0.0000000 0.2674587 0.1699211), wk = 0.0066667 k( 5) = ( 0.0000000 0.2674587 -0.1914801), wk = 0.0066667 k( 6) = ( 0.0000000 0.5349175 -0.0215590), wk = 0.0066667 k( 7) = ( 0.0000000 0.5349175 0.1591416), wk = 0.0066667 k( 8) = ( 0.0000000 0.5349175 -0.2022596), wk = 0.0066667 k( 9) = ( 0.0000000 0.8023762 -0.0323385), wk = 0.0066667 k( 10) = ( 0.0000000 0.8023762 0.1483622), wk = 0.0066667 k( 11) = ( 0.0000000 0.8023762 -0.2130391), wk = 0.0066667 k( 12) = ( 0.0000000 1.0698349 -0.0431179), wk = 0.0066667 k( 13) = ( 0.0000000 1.0698349 0.1375827), wk = 0.0066667 k( 14) = ( 0.0000000 1.0698349 -0.2238186), wk = 0.0066667 k( 15) = ( 0.0000000 -1.3372937 0.0538974), wk = 0.0033333 k( 16) = ( 0.0000000 -1.3372937 0.2345980), wk = 0.0066667 k( 17) = ( 0.1000000 -0.2480608 -0.0107795), wk = 0.0066667 k( 18) = ( 0.1000000 -0.2480608 0.1699211), wk = 0.0066667 k( 19) = ( 0.1000000 -0.2480608 -0.1914801), wk = 0.0066667 k( 20) = ( 0.1000000 0.0193979 -0.0215590), wk = 0.0066667 k( 21) = ( 0.1000000 0.0193979 0.1591416), wk = 0.0066667 k( 22) = ( 0.1000000 0.0193979 -0.2022596), wk = 0.0066667 k( 23) = ( 0.1000000 0.2868566 -0.0323385), wk = 0.0066667 k( 24) = ( 0.1000000 0.2868566 0.1483622), wk = 0.0066667 k( 25) = ( 0.1000000 0.2868566 -0.2130391), wk = 0.0066667 k( 26) = ( 0.1000000 0.5543154 -0.0431179), wk = 0.0066667 k( 27) = ( 0.1000000 0.5543154 0.1375827), wk = 0.0066667 k( 28) = ( 0.1000000 0.5543154 -0.2238186), wk = 0.0066667 k( 29) = ( 0.1000000 0.8217741 -0.0538974), wk = 0.0066667 k( 30) = ( 0.1000000 0.8217741 0.1268032), wk = 0.0066667 k( 31) = ( 0.1000000 0.8217741 -0.2345980), wk = 0.0066667 k( 32) = ( 0.1000000 -1.5853545 0.0431179), wk = 0.0066667 k( 33) = ( 0.1000000 -1.5853545 0.2238186), wk = 0.0066667 k( 34) = ( 0.1000000 -1.5853545 -0.1375827), wk = 0.0066667 k( 35) = ( 0.1000000 -1.3178958 0.0323385), wk = 0.0066667 k( 36) = ( 0.1000000 -1.3178958 0.2130391), wk = 0.0066667 k( 37) = ( 0.1000000 -1.3178958 -0.1483622), wk = 0.0066667 k( 38) = ( 0.1000000 -1.0504370 0.0215590), wk = 0.0066667 k( 39) = ( 0.1000000 -1.0504370 0.2022596), wk = 0.0066667 k( 40) = ( 0.1000000 -1.0504370 -0.1591416), wk = 0.0066667 k( 41) = ( 0.1000000 -0.7829783 0.0107795), wk = 0.0066667 k( 42) = ( 0.1000000 -0.7829783 0.1914801), wk = 0.0066667 k( 43) = ( 0.1000000 -0.7829783 -0.1699211), wk = 0.0066667 k( 44) = ( 0.1000000 -0.5155196 -0.0000000), wk = 0.0066667 k( 45) = ( 0.1000000 -0.5155196 0.1807006), wk = 0.0066667 k( 46) = ( 0.1000000 -0.5155196 -0.1807006), wk = 0.0066667 k( 47) = ( 0.2000000 -0.4961217 -0.0215590), wk = 0.0066667 k( 48) = ( 0.2000000 -0.4961217 0.1591416), wk = 0.0066667 k( 49) = ( 0.2000000 -0.4961217 -0.2022596), wk = 0.0066667 k( 50) = ( 0.2000000 -0.2286629 -0.0323385), wk = 0.0066667 k( 51) = ( 0.2000000 -0.2286629 0.1483622), wk = 0.0066667 k( 52) = ( 0.2000000 -0.2286629 -0.2130391), wk = 0.0066667 k( 53) = ( 0.2000000 0.0387958 -0.0431179), wk = 0.0066667 k( 54) = ( 0.2000000 0.0387958 0.1375827), wk = 0.0066667 k( 55) = ( 0.2000000 0.0387958 -0.2238186), wk = 0.0066667 k( 56) = ( 0.2000000 0.3062545 -0.0538974), wk = 0.0066667 k( 57) = ( 0.2000000 0.3062545 0.1268032), wk = 0.0066667 k( 58) = ( 0.2000000 0.3062545 -0.2345980), wk = 0.0066667 k( 59) = ( 0.2000000 0.5737133 -0.0646769), wk = 0.0066667 k( 60) = ( 0.2000000 0.5737133 0.1160237), wk = 0.0066667 k( 61) = ( 0.2000000 0.5737133 -0.2453775), wk = 0.0066667 k( 62) = ( 0.2000000 -1.8334153 0.0323385), wk = 0.0066667 k( 63) = ( 0.2000000 -1.8334153 0.2130391), wk = 0.0066667 k( 64) = ( 0.2000000 -1.8334153 -0.1483622), wk = 0.0066667 k( 65) = ( 0.2000000 -1.5659566 0.0215590), wk = 0.0066667 k( 66) = ( 0.2000000 -1.5659566 0.2022596), wk = 0.0066667 k( 67) = ( 0.2000000 -1.5659566 -0.1591416), wk = 0.0066667 k( 68) = ( 0.2000000 -1.2984979 0.0107795), wk = 0.0066667 k( 69) = ( 0.2000000 -1.2984979 0.1914801), wk = 0.0066667 k( 70) = ( 0.2000000 -1.2984979 -0.1699211), wk = 0.0066667 k( 71) = ( 0.2000000 -1.0310391 -0.0000000), wk = 0.0066667 k( 72) = ( 0.2000000 -1.0310391 0.1807006), wk = 0.0066667 k( 73) = ( 0.2000000 -1.0310391 -0.1807006), wk = 0.0066667 k( 74) = ( 0.2000000 -0.7635804 -0.0107795), wk = 0.0066667 k( 75) = ( 0.2000000 -0.7635804 0.1699211), wk = 0.0066667 k( 76) = ( 0.2000000 -0.7635804 -0.1914801), wk = 0.0066667 k( 77) = ( 0.3000000 -0.7441825 -0.0323385), wk = 0.0066667 k( 78) = ( 0.3000000 -0.7441825 0.1483622), wk = 0.0066667 k( 79) = ( 0.3000000 -0.7441825 -0.2130391), wk = 0.0066667 k( 80) = ( 0.3000000 -0.4767238 -0.0431179), wk = 0.0066667 k( 81) = ( 0.3000000 -0.4767238 0.1375827), wk = 0.0066667 k( 82) = ( 0.3000000 -0.4767238 -0.2238186), wk = 0.0066667 k( 83) = ( 0.3000000 -0.2092650 -0.0538974), wk = 0.0066667 k( 84) = ( 0.3000000 -0.2092650 0.1268032), wk = 0.0066667 k( 85) = ( 0.3000000 -0.2092650 -0.2345980), wk = 0.0066667 k( 86) = ( 0.3000000 0.0581937 -0.0646769), wk = 0.0066667 k( 87) = ( 0.3000000 0.0581937 0.1160237), wk = 0.0066667 k( 88) = ( 0.3000000 0.0581937 -0.2453775), wk = 0.0066667 k( 89) = ( 0.3000000 0.3256525 -0.0754564), wk = 0.0066667 k( 90) = ( 0.3000000 0.3256525 0.1052442), wk = 0.0066667 k( 91) = ( 0.3000000 0.3256525 -0.2561570), wk = 0.0066667 k( 92) = ( 0.3000000 -2.0814762 0.0215590), wk = 0.0066667 k( 93) = ( 0.3000000 -2.0814762 0.2022596), wk = 0.0066667 k( 94) = ( 0.3000000 -2.0814762 -0.1591416), wk = 0.0066667 k( 95) = ( 0.3000000 -1.8140174 0.0107795), wk = 0.0066667 k( 96) = ( 0.3000000 -1.8140174 0.1914801), wk = 0.0066667 k( 97) = ( 0.3000000 -1.8140174 -0.1699211), wk = 0.0066667 k( 98) = ( 0.3000000 -1.5465587 0.0000000), wk = 0.0066667 k( 99) = ( 0.3000000 -1.5465587 0.1807006), wk = 0.0066667 k( 100) = ( 0.3000000 -1.5465587 -0.1807006), wk = 0.0066667 k( 101) = ( 0.3000000 -1.2791000 -0.0107795), wk = 0.0066667 k( 102) = ( 0.3000000 -1.2791000 0.1699211), wk = 0.0066667 k( 103) = ( 0.3000000 -1.2791000 -0.1914801), wk = 0.0066667 k( 104) = ( 0.3000000 -1.0116412 -0.0215590), wk = 0.0066667 k( 105) = ( 0.3000000 -1.0116412 0.1591416), wk = 0.0066667 k( 106) = ( 0.3000000 -1.0116412 -0.2022596), wk = 0.0066667 k( 107) = ( 0.4000000 -0.9922433 -0.0431179), wk = 0.0066667 k( 108) = ( 0.4000000 -0.9922433 0.1375827), wk = 0.0066667 k( 109) = ( 0.4000000 -0.9922433 -0.2238186), wk = 0.0066667 k( 110) = ( 0.4000000 -0.7247846 -0.0538974), wk = 0.0066667 k( 111) = ( 0.4000000 -0.7247846 0.1268032), wk = 0.0066667 k( 112) = ( 0.4000000 -0.7247846 -0.2345980), wk = 0.0066667 k( 113) = ( 0.4000000 -0.4573259 -0.0646769), wk = 0.0066667 k( 114) = ( 0.4000000 -0.4573259 0.1160237), wk = 0.0066667 k( 115) = ( 0.4000000 -0.4573259 -0.2453775), wk = 0.0066667 k( 116) = ( 0.4000000 -0.1898671 -0.0754564), wk = 0.0066667 k( 117) = ( 0.4000000 -0.1898671 0.1052442), wk = 0.0066667 k( 118) = ( 0.4000000 -0.1898671 -0.2561570), wk = 0.0066667 k( 119) = ( 0.4000000 0.0775916 -0.0862359), wk = 0.0066667 k( 120) = ( 0.4000000 0.0775916 0.0944647), wk = 0.0066667 k( 121) = ( 0.4000000 0.0775916 -0.2669365), wk = 0.0066667 k( 122) = ( 0.4000000 -2.3295370 0.0107795), wk = 0.0066667 k( 123) = ( 0.4000000 -2.3295370 0.1914801), wk = 0.0066667 k( 124) = ( 0.4000000 -2.3295370 -0.1699211), wk = 0.0066667 k( 125) = ( 0.4000000 -2.0620783 0.0000000), wk = 0.0066667 k( 126) = ( 0.4000000 -2.0620783 0.1807006), wk = 0.0066667 k( 127) = ( 0.4000000 -2.0620783 -0.1807006), wk = 0.0066667 k( 128) = ( 0.4000000 -1.7946195 -0.0107795), wk = 0.0066667 k( 129) = ( 0.4000000 -1.7946195 0.1699211), wk = 0.0066667 k( 130) = ( 0.4000000 -1.7946195 -0.1914801), wk = 0.0066667 k( 131) = ( 0.4000000 -1.5271608 -0.0215590), wk = 0.0066667 k( 132) = ( 0.4000000 -1.5271608 0.1591416), wk = 0.0066667 k( 133) = ( 0.4000000 -1.5271608 -0.2022596), wk = 0.0066667 k( 134) = ( 0.4000000 -1.2597021 -0.0323385), wk = 0.0066667 k( 135) = ( 0.4000000 -1.2597021 0.1483622), wk = 0.0066667 k( 136) = ( 0.4000000 -1.2597021 -0.2130391), wk = 0.0066667 k( 137) = ( -0.5000000 1.2403042 0.0538974), wk = 0.0033333 k( 138) = ( -0.5000000 1.2403042 0.2345980), wk = 0.0066667 k( 139) = ( -0.5000000 1.5077629 0.0431179), wk = 0.0066667 k( 140) = ( -0.5000000 1.5077629 0.2238186), wk = 0.0066667 k( 141) = ( -0.5000000 1.5077629 -0.1375827), wk = 0.0066667 k( 142) = ( -0.5000000 1.7752216 0.0323385), wk = 0.0066667 k( 143) = ( -0.5000000 1.7752216 0.2130391), wk = 0.0066667 k( 144) = ( -0.5000000 1.7752216 -0.1483622), wk = 0.0066667 k( 145) = ( -0.5000000 2.0426804 0.0215590), wk = 0.0066667 k( 146) = ( -0.5000000 2.0426804 0.2022596), wk = 0.0066667 k( 147) = ( -0.5000000 2.0426804 -0.1591416), wk = 0.0066667 k( 148) = ( -0.5000000 2.3101391 0.0107795), wk = 0.0066667 k( 149) = ( -0.5000000 2.3101391 0.1914801), wk = 0.0066667 k( 150) = ( -0.5000000 2.3101391 -0.1699211), wk = 0.0066667 k( 151) = ( -0.5000000 -0.0969895 0.1077949), wk = 0.0033333 k( 152) = ( -0.5000000 -0.0969895 0.2884955), wk = 0.0066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0066667 k( 3) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0066667 k( 4) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0066667 k( 5) = ( 0.0000000 0.1000000 -0.3333333), wk = 0.0066667 k( 6) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0066667 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0066667 k( 8) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0066667 k( 9) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0066667 k( 10) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0066667 k( 11) = ( 0.0000000 0.3000000 -0.3333333), wk = 0.0066667 k( 12) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0066667 k( 13) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0066667 k( 14) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0066667 k( 15) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0033333 k( 16) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0066667 k( 17) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0066667 k( 18) = ( 0.1000000 0.0000000 0.3333333), wk = 0.0066667 k( 19) = ( 0.1000000 0.0000000 -0.3333333), wk = 0.0066667 k( 20) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0066667 k( 21) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0066667 k( 22) = ( 0.1000000 0.1000000 -0.3333333), wk = 0.0066667 k( 23) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0066667 k( 24) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0066667 k( 25) = ( 0.1000000 0.2000000 -0.3333333), wk = 0.0066667 k( 26) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0066667 k( 27) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0066667 k( 28) = ( 0.1000000 0.3000000 -0.3333333), wk = 0.0066667 k( 29) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0066667 k( 30) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0066667 k( 31) = ( 0.1000000 0.4000000 -0.3333333), wk = 0.0066667 k( 32) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0066667 k( 33) = ( 0.1000000 -0.5000000 0.3333333), wk = 0.0066667 k( 34) = ( 0.1000000 -0.5000000 -0.3333333), wk = 0.0066667 k( 35) = ( 0.1000000 -0.4000000 0.0000000), wk = 0.0066667 k( 36) = ( 0.1000000 -0.4000000 0.3333333), wk = 0.0066667 k( 37) = ( 0.1000000 -0.4000000 -0.3333333), wk = 0.0066667 k( 38) = ( 0.1000000 -0.3000000 -0.0000000), wk = 0.0066667 k( 39) = ( 0.1000000 -0.3000000 0.3333333), wk = 0.0066667 k( 40) = ( 0.1000000 -0.3000000 -0.3333333), wk = 0.0066667 k( 41) = ( 0.1000000 -0.2000000 0.0000000), wk = 0.0066667 k( 42) = ( 0.1000000 -0.2000000 0.3333333), wk = 0.0066667 k( 43) = ( 0.1000000 -0.2000000 -0.3333333), wk = 0.0066667 k( 44) = ( 0.1000000 -0.1000000 0.0000000), wk = 0.0066667 k( 45) = ( 0.1000000 -0.1000000 0.3333333), wk = 0.0066667 k( 46) = ( 0.1000000 -0.1000000 -0.3333333), wk = 0.0066667 k( 47) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0066667 k( 48) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0066667 k( 49) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0066667 k( 50) = ( 0.2000000 0.1000000 0.0000000), wk = 0.0066667 k( 51) = ( 0.2000000 0.1000000 0.3333333), wk = 0.0066667 k( 52) = ( 0.2000000 0.1000000 -0.3333333), wk = 0.0066667 k( 53) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0066667 k( 54) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0066667 k( 55) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0066667 k( 56) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0066667 k( 57) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0066667 k( 58) = ( 0.2000000 0.3000000 -0.3333333), wk = 0.0066667 k( 59) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0066667 k( 60) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0066667 k( 61) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0066667 k( 62) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0066667 k( 63) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0066667 k( 64) = ( 0.2000000 -0.5000000 -0.3333333), wk = 0.0066667 k( 65) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0066667 k( 66) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0066667 k( 67) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0066667 k( 68) = ( 0.2000000 -0.3000000 0.0000000), wk = 0.0066667 k( 69) = ( 0.2000000 -0.3000000 0.3333333), wk = 0.0066667 k( 70) = ( 0.2000000 -0.3000000 -0.3333333), wk = 0.0066667 k( 71) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0066667 k( 72) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0066667 k( 73) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0066667 k( 74) = ( 0.2000000 -0.1000000 0.0000000), wk = 0.0066667 k( 75) = ( 0.2000000 -0.1000000 0.3333333), wk = 0.0066667 k( 76) = ( 0.2000000 -0.1000000 -0.3333333), wk = 0.0066667 k( 77) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0066667 k( 78) = ( 0.3000000 0.0000000 0.3333333), wk = 0.0066667 k( 79) = ( 0.3000000 0.0000000 -0.3333333), wk = 0.0066667 k( 80) = ( 0.3000000 0.1000000 0.0000000), wk = 0.0066667 k( 81) = ( 0.3000000 0.1000000 0.3333333), wk = 0.0066667 k( 82) = ( 0.3000000 0.1000000 -0.3333333), wk = 0.0066667 k( 83) = ( 0.3000000 0.2000000 0.0000000), wk = 0.0066667 k( 84) = ( 0.3000000 0.2000000 0.3333333), wk = 0.0066667 k( 85) = ( 0.3000000 0.2000000 -0.3333333), wk = 0.0066667 k( 86) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0066667 k( 87) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0066667 k( 88) = ( 0.3000000 0.3000000 -0.3333333), wk = 0.0066667 k( 89) = ( 0.3000000 0.4000000 0.0000000), wk = 0.0066667 k( 90) = ( 0.3000000 0.4000000 0.3333333), wk = 0.0066667 k( 91) = ( 0.3000000 0.4000000 -0.3333333), wk = 0.0066667 k( 92) = ( 0.3000000 -0.5000000 0.0000000), wk = 0.0066667 k( 93) = ( 0.3000000 -0.5000000 0.3333333), wk = 0.0066667 k( 94) = ( 0.3000000 -0.5000000 -0.3333333), wk = 0.0066667 k( 95) = ( 0.3000000 -0.4000000 0.0000000), wk = 0.0066667 k( 96) = ( 0.3000000 -0.4000000 0.3333333), wk = 0.0066667 k( 97) = ( 0.3000000 -0.4000000 -0.3333333), wk = 0.0066667 k( 98) = ( 0.3000000 -0.3000000 0.0000000), wk = 0.0066667 k( 99) = ( 0.3000000 -0.3000000 0.3333333), wk = 0.0066667 k( 100) = ( 0.3000000 -0.3000000 -0.3333333), wk = 0.0066667 k( 101) = ( 0.3000000 -0.2000000 0.0000000), wk = 0.0066667 k( 102) = ( 0.3000000 -0.2000000 0.3333333), wk = 0.0066667 k( 103) = ( 0.3000000 -0.2000000 -0.3333333), wk = 0.0066667 k( 104) = ( 0.3000000 -0.1000000 0.0000000), wk = 0.0066667 k( 105) = ( 0.3000000 -0.1000000 0.3333333), wk = 0.0066667 k( 106) = ( 0.3000000 -0.1000000 -0.3333333), wk = 0.0066667 k( 107) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0066667 k( 108) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0066667 k( 109) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0066667 k( 110) = ( 0.4000000 0.1000000 0.0000000), wk = 0.0066667 k( 111) = ( 0.4000000 0.1000000 0.3333333), wk = 0.0066667 k( 112) = ( 0.4000000 0.1000000 -0.3333333), wk = 0.0066667 k( 113) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0066667 k( 114) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0066667 k( 115) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0066667 k( 116) = ( 0.4000000 0.3000000 0.0000000), wk = 0.0066667 k( 117) = ( 0.4000000 0.3000000 0.3333333), wk = 0.0066667 k( 118) = ( 0.4000000 0.3000000 -0.3333333), wk = 0.0066667 k( 119) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0066667 k( 120) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0066667 k( 121) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0066667 k( 122) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0066667 k( 123) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0066667 k( 124) = ( 0.4000000 -0.5000000 -0.3333333), wk = 0.0066667 k( 125) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0066667 k( 126) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0066667 k( 127) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0066667 k( 128) = ( 0.4000000 -0.3000000 0.0000000), wk = 0.0066667 k( 129) = ( 0.4000000 -0.3000000 0.3333333), wk = 0.0066667 k( 130) = ( 0.4000000 -0.3000000 -0.3333333), wk = 0.0066667 k( 131) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0066667 k( 132) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0066667 k( 133) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0066667 k( 134) = ( 0.4000000 -0.1000000 0.0000000), wk = 0.0066667 k( 135) = ( 0.4000000 -0.1000000 0.3333333), wk = 0.0066667 k( 136) = ( 0.4000000 -0.1000000 -0.3333333), wk = 0.0066667 k( 137) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0033333 k( 138) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0066667 k( 139) = ( -0.5000000 0.1000000 -0.0000000), wk = 0.0066667 k( 140) = ( -0.5000000 0.1000000 0.3333333), wk = 0.0066667 k( 141) = ( -0.5000000 0.1000000 -0.3333333), wk = 0.0066667 k( 142) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0066667 k( 143) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0066667 k( 144) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0066667 k( 145) = ( -0.5000000 0.3000000 -0.0000000), wk = 0.0066667 k( 146) = ( -0.5000000 0.3000000 0.3333333), wk = 0.0066667 k( 147) = ( -0.5000000 0.3000000 -0.3333333), wk = 0.0066667 k( 148) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0066667 k( 149) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0066667 k( 150) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0066667 k( 151) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0033333 k( 152) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0066667 Dense grid: 135195 G-vectors FFT dimensions: ( 75, 75, 135) Smooth grid: 92335 G-vectors FFT dimensions: ( 64, 64, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 340, 30) NL pseudopotentials 0.18 Mb ( 170, 68) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.01 Mb ( 1874) G-vector shells 0.01 Mb ( 1874) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 340, 120) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.06 Mb ( 68, 2, 30) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.001178 starting charge 21.99954, renormalised to 22.00000 negative rho (up, down): 1.178E-03 0.000E+00 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 46.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 1.275E-03 0.000E+00 total cpu time spent up to now is 39.7 secs total energy = -231.68962558 Ry Harris-Foulkes estimate = -233.05681533 Ry estimated scf accuracy < 1.69660991 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.2 total cpu time spent up to now is 67.2 secs total energy = -229.04210005 Ry Harris-Foulkes estimate = -234.94567376 Ry estimated scf accuracy < 26.16061610 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 3.6 total cpu time spent up to now is 93.6 secs total energy = -232.56084112 Ry Harris-Foulkes estimate = -232.59370060 Ry estimated scf accuracy < 0.07571502 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 4.3 total cpu time spent up to now is 115.3 secs total energy = -232.58179408 Ry Harris-Foulkes estimate = -232.61258895 Ry estimated scf accuracy < 0.13804053 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 1.5 total cpu time spent up to now is 131.8 secs total energy = -232.59170665 Ry Harris-Foulkes estimate = -232.59375234 Ry estimated scf accuracy < 0.01147976 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 5.9 total cpu time spent up to now is 154.4 secs total energy = -232.59054904 Ry Harris-Foulkes estimate = -232.59218482 Ry estimated scf accuracy < 0.00880915 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-05, avg # of iterations = 2.1 negative rho (up, down): 2.062E-06 0.000E+00 total cpu time spent up to now is 171.4 secs total energy = -232.58898994 Ry Harris-Foulkes estimate = -232.59183173 Ry estimated scf accuracy < 0.01157636 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-05, avg # of iterations = 3.5 negative rho (up, down): 2.814E-04 0.000E+00 total cpu time spent up to now is 190.1 secs total energy = -232.59002964 Ry Harris-Foulkes estimate = -232.59064762 Ry estimated scf accuracy < 0.00564532 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 1.7 negative rho (up, down): 4.622E-04 0.000E+00 total cpu time spent up to now is 206.6 secs total energy = -232.59035602 Ry Harris-Foulkes estimate = -232.59034639 Ry estimated scf accuracy < 0.00011270 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-07, avg # of iterations = 6.8 negative rho (up, down): 9.016E-04 0.000E+00 total cpu time spent up to now is 231.3 secs total energy = -232.59033921 Ry Harris-Foulkes estimate = -232.59036678 Ry estimated scf accuracy < 0.00029000 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-07, avg # of iterations = 6.3 negative rho (up, down): 1.067E-03 0.000E+00 total cpu time spent up to now is 254.1 secs total energy = -232.59036102 Ry Harris-Foulkes estimate = -232.59036064 Ry estimated scf accuracy < 0.00002623 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 1.0 negative rho (up, down): 1.071E-03 0.000E+00 total cpu time spent up to now is 269.8 secs total energy = -232.59035652 Ry Harris-Foulkes estimate = -232.59036123 Ry estimated scf accuracy < 0.00003717 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 1.0 negative rho (up, down): 1.071E-03 0.000E+00 total cpu time spent up to now is 285.5 secs total energy = -232.59035922 Ry Harris-Foulkes estimate = -232.59036006 Ry estimated scf accuracy < 0.00001040 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-08, avg # of iterations = 1.0 negative rho (up, down): 1.071E-03 0.000E+00 total cpu time spent up to now is 301.2 secs total energy = -232.59035961 Ry Harris-Foulkes estimate = -232.59035961 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 3.1 negative rho (up, down): 1.071E-03 0.000E+00 total cpu time spent up to now is 321.0 secs total energy = -232.59035962 Ry Harris-Foulkes estimate = -232.59035962 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-11, avg # of iterations = 1.0 negative rho (up, down): 1.071E-03 0.000E+00 total cpu time spent up to now is 336.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11475 PWs) bands (ev): -24.1180 -24.1180 -23.9823 -23.9823 -21.3140 -21.3140 -21.1201 -21.1201 -16.2991 -16.2991 -9.7460 -9.7460 -9.4837 -9.4837 -7.3888 -7.3888 -6.3395 -6.3395 -3.3635 -3.3635 -3.2570 -3.2570 -3.2432 -3.2432 -3.1045 -3.1045 0.6439 0.6439 1.2952 1.2952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.4012 0.4012 0.1952 0.1952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1807 ( 11495 PWs) bands (ev): -24.1181 -24.1181 -23.9824 -23.9824 -21.3142 -21.3142 -21.1203 -21.1203 -16.2991 -16.2991 -9.7460 -9.7460 -9.4837 -9.4837 -7.3888 -7.3888 -6.3396 -6.3396 -3.3636 -3.3636 -3.2570 -3.2570 -3.2432 -3.2432 -3.1045 -3.1045 0.6967 0.6967 1.1662 1.1662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.4013 0.4013 0.1954 0.1954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2675-0.0108 ( 11495 PWs) bands (ev): -24.0886 -24.0886 -23.9518 -23.9518 -21.3080 -21.3080 -21.1140 -21.1140 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3427 -7.3427 -6.3754 -6.3754 -4.0265 -4.0265 -3.8849 -3.8849 -2.6428 -2.6428 -2.5167 -2.5167 0.8203 0.8203 1.4746 1.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2675 0.1699 ( 11511 PWs) bands (ev): -24.0887 -24.0887 -23.9519 -23.9519 -21.3081 -21.3081 -21.1140 -21.1140 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3427 -7.3427 -6.3754 -6.3754 -4.0265 -4.0265 -3.8849 -3.8849 -2.6428 -2.6428 -2.5167 -2.5167 0.8683 0.8684 1.3553 1.3553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2675-0.1915 ( 11503 PWs) bands (ev): -24.0886 -24.0886 -23.9518 -23.9518 -21.3081 -21.3081 -21.1140 -21.1140 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3427 -7.3427 -6.3754 -6.3754 -4.0265 -4.0265 -3.8849 -3.8849 -2.6428 -2.6428 -2.5167 -2.5167 0.8775 0.8775 1.3360 1.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5349-0.0216 ( 11561 PWs) bands (ev): -24.0108 -24.0108 -23.8710 -23.8710 -21.2922 -21.2922 -21.0977 -21.0977 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4368 -7.4368 -6.2019 -6.2019 -4.7792 -4.7792 -4.6285 -4.6285 -1.9698 -1.9698 -1.8502 -1.8502 1.3208 1.3208 2.0062 2.0063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5349 0.1591 ( 11527 PWs) bands (ev): -24.0107 -24.0107 -23.8709 -23.8709 -21.2921 -21.2921 -21.0976 -21.0976 -15.8998 -15.8998 -9.8006 -9.8006 -9.5397 -9.5397 -7.4368 -7.4368 -6.2019 -6.2019 -4.7792 -4.7792 -4.6285 -4.6285 -1.9698 -1.9698 -1.8502 -1.8502 1.3602 1.3602 1.8914 1.8914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5349-0.2023 ( 11559 PWs) bands (ev): -24.0108 -24.0108 -23.8710 -23.8710 -21.2922 -21.2922 -21.0977 -21.0977 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4368 -7.4368 -6.2019 -6.2019 -4.7792 -4.7792 -4.6285 -4.6285 -1.9698 -1.9698 -1.8502 -1.8502 1.3765 1.3765 1.8535 1.8535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8024-0.0323 ( 11584 PWs) bands (ev): -23.9122 -23.9122 -23.7685 -23.7685 -21.2723 -21.2723 -21.0773 -21.0773 -15.5044 -15.5044 -9.8493 -9.8493 -9.5897 -9.5897 -7.8344 -7.8344 -5.5295 -5.5295 -5.4641 -5.4641 -5.3096 -5.3096 -1.2422 -1.2422 -1.1270 -1.1270 1.2555 1.2555 2.5321 2.5321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8024 0.1484 ( 11597 PWs) bands (ev): -23.9122 -23.9122 -23.7685 -23.7685 -21.2724 -21.2724 -21.0775 -21.0775 -15.5044 -15.5044 -9.8493 -9.8493 -9.5897 -9.5897 -7.8344 -7.8344 -5.5295 -5.5295 -5.4641 -5.4641 -5.3096 -5.3096 -1.2422 -1.2422 -1.1270 -1.1270 1.2567 1.2567 2.5771 2.5772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8024-0.2130 ( 11578 PWs) bands (ev): -23.9122 -23.9122 -23.7685 -23.7685 -21.2724 -21.2724 -21.0774 -21.0774 -15.5044 -15.5044 -9.8492 -9.8492 -9.5897 -9.5897 -7.8344 -7.8344 -5.5295 -5.5295 -5.4641 -5.4641 -5.3096 -5.3096 -1.2423 -1.2423 -1.1270 -1.1270 1.2574 1.2574 2.6256 2.6256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0698-0.0431 ( 11591 PWs) bands (ev): -23.8304 -23.8304 -23.6835 -23.6835 -21.2562 -21.2562 -21.0608 -21.0608 -15.1485 -15.1485 -9.8885 -9.8885 -9.6300 -9.6300 -8.2455 -8.2455 -5.9457 -5.9457 -5.7898 -5.7898 -4.5093 -4.5093 -0.6328 -0.6328 -0.5254 -0.5254 -0.4272 -0.4272 3.5926 3.5926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0698 0.1376 ( 11602 PWs) bands (ev): -23.8305 -23.8305 -23.6835 -23.6835 -21.2562 -21.2562 -21.0609 -21.0609 -15.1485 -15.1485 -9.8885 -9.8885 -9.6301 -9.6301 -8.2455 -8.2455 -5.9457 -5.9457 -5.7898 -5.7898 -4.5093 -4.5093 -0.6328 -0.6328 -0.5254 -0.5254 -0.4272 -0.4272 3.6229 3.6229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0698-0.2238 ( 11592 PWs) bands (ev): -23.8303 -23.8303 -23.6834 -23.6834 -21.2563 -21.2563 -21.0609 -21.0609 -15.1485 -15.1485 -9.8885 -9.8885 -9.6300 -9.6300 -8.2455 -8.2455 -5.9457 -5.9457 -5.7898 -5.7898 -4.5093 -4.5093 -0.6328 -0.6328 -0.5254 -0.5254 -0.4272 -0.4272 3.6688 3.6688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3373 0.0539 ( 11596 PWs) bands (ev): -23.7987 -23.7987 -23.6505 -23.6505 -21.2500 -21.2500 -21.0545 -21.0545 -15.0015 -15.0015 -9.9035 -9.9035 -9.6454 -9.6454 -8.4172 -8.4172 -6.1189 -6.1189 -5.9629 -5.9629 -3.7138 -3.7138 -1.7388 -1.7388 -0.2183 -0.2183 -0.0892 -0.0892 4.1844 4.1844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3373 0.2346 ( 11590 PWs) bands (ev): -23.7986 -23.7986 -23.6504 -23.6504 -21.2500 -21.2500 -21.0545 -21.0545 -15.0016 -15.0016 -9.9035 -9.9035 -9.6454 -9.6454 -8.4172 -8.4172 -6.1189 -6.1189 -5.9629 -5.9629 -3.7138 -3.7138 -1.7388 -1.7388 -0.2183 -0.2183 -0.0892 -0.0892 4.1852 4.1869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2481-0.0108 ( 11495 PWs) bands (ev): -24.0886 -24.0886 -23.9518 -23.9518 -21.3080 -21.3080 -21.1140 -21.1140 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3427 -7.3427 -6.3754 -6.3754 -4.0265 -4.0265 -3.8849 -3.8849 -2.6428 -2.6428 -2.5167 -2.5167 0.8203 0.8203 1.4746 1.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2481 0.1699 ( 11511 PWs) bands (ev): -24.0887 -24.0887 -23.9519 -23.9519 -21.3081 -21.3081 -21.1140 -21.1140 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3427 -7.3427 -6.3754 -6.3754 -4.0265 -4.0265 -3.8849 -3.8849 -2.6428 -2.6428 -2.5167 -2.5167 0.8684 0.8684 1.3553 1.3554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2481-0.1915 ( 11503 PWs) bands (ev): -24.0886 -24.0886 -23.9518 -23.9518 -21.3081 -21.3081 -21.1140 -21.1140 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3427 -7.3427 -6.3754 -6.3754 -4.0265 -4.0265 -3.8849 -3.8849 -2.6428 -2.6428 -2.5167 -2.5167 0.8775 0.8775 1.3360 1.3360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0194-0.0216 ( 11487 PWs) bands (ev): -24.1180 -24.1180 -23.9823 -23.9823 -21.3141 -21.3141 -21.1202 -21.1202 -16.2991 -16.2991 -9.7460 -9.7460 -9.4837 -9.4837 -7.3880 -7.3880 -6.3395 -6.3395 -3.3657 -3.3657 -3.2570 -3.2570 -3.2502 -3.2502 -3.1045 -3.1045 0.6886 0.6886 1.3329 1.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.4013 0.4013 0.2884 0.2884 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0194 0.1591 ( 11472 PWs) bands (ev): -24.1180 -24.1180 -23.9824 -23.9824 -21.3140 -21.3140 -21.1201 -21.1201 -16.2991 -16.2991 -9.7460 -9.7460 -9.4837 -9.4837 -7.3880 -7.3880 -6.3395 -6.3395 -3.3657 -3.3657 -3.2570 -3.2570 -3.2502 -3.2502 -3.1045 -3.1045 0.7341 0.7341 1.2071 1.2071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.4012 0.4012 0.2886 0.2886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0194-0.2023 ( 11492 PWs) bands (ev): -24.1180 -24.1180 -23.9824 -23.9824 -21.3142 -21.3142 -21.1203 -21.1203 -16.2991 -16.2991 -9.7460 -9.7460 -9.4837 -9.4837 -7.3880 -7.3880 -6.3396 -6.3396 -3.3657 -3.3657 -3.2570 -3.2570 -3.2502 -3.2502 -3.1045 -3.1045 0.7539 0.7539 1.1651 1.1651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.4013 0.4013 0.2887 0.2887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2869-0.0323 ( 11505 PWs) bands (ev): -24.0886 -24.0886 -23.9518 -23.9518 -21.3080 -21.3080 -21.1140 -21.1140 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3416 -7.3416 -6.3751 -6.3751 -4.0284 -4.0284 -3.8874 -3.8874 -2.6474 -2.6474 -2.5263 -2.5263 0.9083 0.9083 1.5468 1.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2869 0.1484 ( 11528 PWs) bands (ev): -24.0887 -24.0887 -23.9519 -23.9519 -21.3082 -21.3082 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3416 -7.3416 -6.3751 -6.3751 -4.0284 -4.0284 -3.8874 -3.8874 -2.6474 -2.6474 -2.5264 -2.5264 0.9499 0.9499 1.4175 1.4175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2869-0.2130 ( 11510 PWs) bands (ev): -24.0886 -24.0886 -23.9518 -23.9518 -21.3081 -21.3081 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3416 -7.3416 -6.3751 -6.3751 -4.0284 -4.0284 -3.8874 -3.8874 -2.6474 -2.6474 -2.5264 -2.5264 0.9819 0.9819 1.3501 1.3501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5543-0.0431 ( 11564 PWs) bands (ev): -24.0108 -24.0108 -23.8710 -23.8710 -21.2922 -21.2922 -21.0977 -21.0977 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4364 -7.4364 -6.2004 -6.2004 -4.7803 -4.7803 -4.6297 -4.6297 -1.9779 -1.9779 -1.8677 -1.8677 1.4482 1.4482 2.0917 2.0918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5543 0.1376 ( 11547 PWs) bands (ev): -24.0108 -24.0108 -23.8710 -23.8710 -21.2921 -21.2921 -21.0977 -21.0977 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4363 -7.4363 -6.2004 -6.2004 -4.7803 -4.7803 -4.6297 -4.6297 -1.9779 -1.9779 -1.8677 -1.8677 1.4814 1.4814 1.9673 1.9674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5543-0.2238 ( 11558 PWs) bands (ev): -24.0108 -24.0108 -23.8710 -23.8710 -21.2922 -21.2922 -21.0978 -21.0978 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4363 -7.4363 -6.2004 -6.2004 -4.7803 -4.7803 -4.6297 -4.6297 -1.9780 -1.9780 -1.8677 -1.8677 1.5214 1.5214 1.8782 1.8782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.8218-0.0539 ( 11564 PWs) bands (ev): -23.9121 -23.9121 -23.7684 -23.7684 -21.2722 -21.2722 -21.0773 -21.0773 -15.5044 -15.5044 -9.8492 -9.8492 -9.5897 -9.5897 -7.8343 -7.8343 -5.5272 -5.5272 -5.4645 -5.4645 -5.3100 -5.3100 -1.2542 -1.2542 -1.1441 -1.1441 1.2876 1.2876 2.6278 2.6279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.8218 0.1268 ( 11594 PWs) bands (ev): -23.9122 -23.9122 -23.7685 -23.7685 -21.2724 -21.2724 -21.0775 -21.0775 -15.5044 -15.5044 -9.8493 -9.8493 -9.5897 -9.5897 -7.8343 -7.8343 -5.5272 -5.5272 -5.4645 -5.4645 -5.3100 -5.3100 -1.2543 -1.2543 -1.1441 -1.1441 1.2882 1.2882 2.6520 2.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.8218-0.2346 ( 11589 PWs) bands (ev): -23.9122 -23.9122 -23.7685 -23.7685 -21.2724 -21.2724 -21.0774 -21.0774 -15.5044 -15.5044 -9.8493 -9.8493 -9.5897 -9.5897 -7.8343 -7.8343 -5.5272 -5.5272 -5.4645 -5.4645 -5.3100 -5.3100 -1.2543 -1.2543 -1.1442 -1.1442 1.2890 1.2890 2.7115 2.7117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-1.5854 0.0431 ( 11577 PWs) bands (ev): -23.8303 -23.8303 -23.6834 -23.6834 -21.2561 -21.2561 -21.0607 -21.0607 -15.1485 -15.1485 -9.8885 -9.8885 -9.6300 -9.6300 -8.2455 -8.2455 -5.9458 -5.9458 -5.7900 -5.7900 -4.5070 -4.5070 -0.6347 -0.6347 -0.5335 -0.5335 -0.4371 -0.4371 3.6992 3.6992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-1.5854 0.2238 ( 11598 PWs) bands (ev): -23.8304 -23.8304 -23.6834 -23.6834 -21.2563 -21.2563 -21.0609 -21.0609 -15.1485 -15.1485 -9.8885 -9.8885 -9.6300 -9.6300 -8.2455 -8.2455 -5.9458 -5.9458 -5.7900 -5.7900 -4.5070 -4.5070 -0.6347 -0.6347 -0.5335 -0.5335 -0.4371 -0.4371 3.7134 3.7134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-1.5854-0.1376 ( 11587 PWs) bands (ev): -23.8303 -23.8303 -23.6834 -23.6834 -21.2563 -21.2563 -21.0609 -21.0609 -15.1485 -15.1485 -9.8885 -9.8885 -9.6300 -9.6300 -8.2455 -8.2455 -5.9458 -5.9458 -5.7900 -5.7900 -4.5070 -4.5070 -0.6347 -0.6347 -0.5335 -0.5335 -0.4371 -0.4371 3.7685 3.7685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-1.3179 0.0323 ( 11590 PWs) bands (ev): -23.7986 -23.7986 -23.6504 -23.6504 -21.2500 -21.2500 -21.0545 -21.0545 -15.0015 -15.0015 -9.9035 -9.9035 -9.6454 -9.6454 -8.4172 -8.4172 -6.1189 -6.1189 -5.9629 -5.9629 -3.7138 -3.7138 -1.7388 -1.7388 -0.2183 -0.2183 -0.0893 -0.0893 4.1962 4.1969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-1.3179 0.2130 ( 11606 PWs) bands (ev): -23.7987 -23.7987 -23.6505 -23.6505 -21.2501 -21.2501 -21.0545 -21.0545 -15.0016 -15.0016 -9.9035 -9.9035 -9.6454 -9.6454 -8.4172 -8.4172 -6.1189 -6.1189 -5.9629 -5.9629 -3.7138 -3.7138 -1.7388 -1.7388 -0.2183 -0.2183 -0.0893 -0.0893 4.1984 4.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-1.3179-0.1484 ( 11601 PWs) bands (ev): -23.7987 -23.7987 -23.6504 -23.6504 -21.2501 -21.2501 -21.0545 -21.0545 -15.0016 -15.0016 -9.9035 -9.9035 -9.6454 -9.6454 -8.4172 -8.4172 -6.1189 -6.1189 -5.9629 -5.9629 -3.7138 -3.7138 -1.7388 -1.7388 -0.2183 -0.2183 -0.0893 -0.0893 4.1970 4.1987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-1.0504 0.0216 ( 11598 PWs) bands (ev): -23.8305 -23.8305 -23.6835 -23.6835 -21.2562 -21.2562 -21.0608 -21.0608 -15.1485 -15.1485 -9.8885 -9.8885 -9.6300 -9.6300 -8.2455 -8.2455 -5.9456 -5.9456 -5.7897 -5.7897 -4.5110 -4.5110 -0.6313 -0.6313 -0.5207 -0.5207 -0.4171 -0.4171 3.5201 3.5201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-1.0504 0.2023 ( 11597 PWs) bands (ev): -23.8304 -23.8304 -23.6834 -23.6834 -21.2563 -21.2563 -21.0609 -21.0609 -15.1485 -15.1485 -9.8885 -9.8885 -9.6300 -9.6300 -8.2455 -8.2455 -5.9456 -5.9456 -5.7897 -5.7897 -4.5110 -4.5110 -0.6313 -0.6313 -0.5207 -0.5207 -0.4171 -0.4171 3.5913 3.5913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-1.0504-0.1591 ( 11595 PWs) bands (ev): -23.8304 -23.8304 -23.6834 -23.6834 -21.2563 -21.2563 -21.0609 -21.0609 -15.1485 -15.1485 -9.8885 -9.8885 -9.6300 -9.6300 -8.2455 -8.2455 -5.9456 -5.9456 -5.7897 -5.7897 -4.5110 -4.5110 -0.6313 -0.6313 -0.5207 -0.5207 -0.4171 -0.4171 3.5665 3.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7830 0.0108 ( 11578 PWs) bands (ev): -23.9122 -23.9122 -23.7684 -23.7684 -21.2724 -21.2724 -21.0774 -21.0774 -15.5044 -15.5044 -9.8492 -9.8492 -9.5897 -9.5897 -7.8345 -7.8345 -5.5309 -5.5309 -5.4638 -5.4638 -5.3093 -5.3093 -1.2374 -1.2374 -1.1130 -1.1130 1.2338 1.2338 2.4829 2.4829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7830 0.1915 ( 11568 PWs) bands (ev): -23.9121 -23.9121 -23.7684 -23.7684 -21.2723 -21.2723 -21.0774 -21.0774 -15.5044 -15.5044 -9.8492 -9.8492 -9.5897 -9.5897 -7.8344 -7.8344 -5.5309 -5.5309 -5.4638 -5.4638 -5.3093 -5.3093 -1.2375 -1.2375 -1.1130 -1.1130 1.2359 1.2359 2.5620 2.5621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.7830-0.1699 ( 11581 PWs) bands (ev): -23.9122 -23.9122 -23.7685 -23.7685 -21.2724 -21.2724 -21.0774 -21.0774 -15.5044 -15.5044 -9.8493 -9.8493 -9.5897 -9.5897 -7.8344 -7.8344 -5.5309 -5.5309 -5.4638 -5.4638 -5.3093 -5.3093 -1.2375 -1.2375 -1.1130 -1.1130 1.2356 1.2356 2.5456 2.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5155-0.0000 ( 11536 PWs) bands (ev): -24.0107 -24.0107 -23.8709 -23.8709 -21.2921 -21.2921 -21.0976 -21.0976 -15.8998 -15.8998 -9.8006 -9.8006 -9.5397 -9.5397 -7.4370 -7.4370 -6.2025 -6.2025 -4.7788 -4.7788 -4.6281 -4.6281 -1.9676 -1.9676 -1.8422 -1.8422 1.2748 1.2748 1.9686 1.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5155 0.1807 ( 11547 PWs) bands (ev): -24.0107 -24.0107 -23.8709 -23.8709 -21.2922 -21.2922 -21.0977 -21.0977 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4370 -7.4370 -6.2025 -6.2025 -4.7788 -4.7788 -4.6281 -4.6281 -1.9677 -1.9677 -1.8422 -1.8422 1.3200 1.3200 1.8530 1.8531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5155-0.1807 ( 11547 PWs) bands (ev): -24.0107 -24.0107 -23.8709 -23.8709 -21.2922 -21.2922 -21.0977 -21.0977 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4370 -7.4370 -6.2025 -6.2025 -4.7788 -4.7788 -4.6281 -4.6281 -1.9677 -1.9677 -1.8422 -1.8422 1.3200 1.3200 1.8530 1.8531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4961-0.0216 ( 11561 PWs) bands (ev): -24.0108 -24.0108 -23.8710 -23.8710 -21.2922 -21.2922 -21.0977 -21.0977 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4368 -7.4368 -6.2019 -6.2019 -4.7792 -4.7792 -4.6285 -4.6285 -1.9698 -1.9698 -1.8502 -1.8502 1.3208 1.3208 2.0062 2.0063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4961 0.1591 ( 11527 PWs) bands (ev): -24.0107 -24.0107 -23.8709 -23.8709 -21.2921 -21.2921 -21.0976 -21.0976 -15.8998 -15.8998 -9.8006 -9.8006 -9.5397 -9.5397 -7.4368 -7.4368 -6.2019 -6.2019 -4.7792 -4.7792 -4.6285 -4.6285 -1.9698 -1.9698 -1.8502 -1.8502 1.3601 1.3602 1.8914 1.8914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4961-0.2023 ( 11559 PWs) bands (ev): -24.0108 -24.0108 -23.8710 -23.8710 -21.2922 -21.2922 -21.0977 -21.0977 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4368 -7.4368 -6.2019 -6.2019 -4.7792 -4.7792 -4.6285 -4.6285 -1.9698 -1.9698 -1.8502 -1.8502 1.3765 1.3765 1.8534 1.8535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2287-0.0323 ( 11505 PWs) bands (ev): -24.0886 -24.0886 -23.9518 -23.9518 -21.3080 -21.3080 -21.1140 -21.1140 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3416 -7.3416 -6.3751 -6.3751 -4.0284 -4.0284 -3.8874 -3.8874 -2.6474 -2.6474 -2.5263 -2.5263 0.9083 0.9083 1.5468 1.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2287 0.1484 ( 11528 PWs) bands (ev): -24.0887 -24.0887 -23.9519 -23.9519 -21.3082 -21.3082 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3416 -7.3416 -6.3751 -6.3751 -4.0284 -4.0284 -3.8874 -3.8874 -2.6474 -2.6474 -2.5264 -2.5264 0.9499 0.9499 1.4175 1.4175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2287-0.2130 ( 11510 PWs) bands (ev): -24.0886 -24.0886 -23.9518 -23.9518 -21.3081 -21.3081 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3416 -7.3416 -6.3751 -6.3751 -4.0284 -4.0284 -3.8874 -3.8874 -2.6474 -2.6474 -2.5264 -2.5264 0.9819 0.9819 1.3501 1.3501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0388-0.0431 ( 11487 PWs) bands (ev): -24.1179 -24.1179 -23.9823 -23.9823 -21.3141 -21.3141 -21.1202 -21.1202 -16.2991 -16.2991 -9.7460 -9.7460 -9.4837 -9.4837 -7.3861 -7.3861 -6.3395 -6.3395 -3.3736 -3.3736 -3.2657 -3.2657 -3.2570 -3.2570 -3.1045 -3.1045 0.8127 0.8127 1.4132 1.4132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.5599 0.5599 0.4010 0.4010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0388 0.1376 ( 11480 PWs) bands (ev): -24.1180 -24.1180 -23.9823 -23.9823 -21.3141 -21.3141 -21.1202 -21.1202 -16.2991 -16.2991 -9.7460 -9.7460 -9.4837 -9.4837 -7.3861 -7.3861 -6.3395 -6.3395 -3.3736 -3.3736 -3.2657 -3.2657 -3.2570 -3.2570 -3.1045 -3.1045 0.8503 0.8503 1.2862 1.2863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.5601 0.5601 0.4010 0.4010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0388-0.2238 ( 11522 PWs) bands (ev): -24.1181 -24.1181 -23.9825 -23.9825 -21.3143 -21.3143 -21.1204 -21.1204 -16.2991 -16.2991 -9.7460 -9.7460 -9.4837 -9.4837 -7.3861 -7.3861 -6.3396 -6.3396 -3.3736 -3.3736 -3.2658 -3.2658 -3.2570 -3.2570 -3.1045 -3.1045 0.8988 0.8989 1.1899 1.1899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.5603 0.5603 0.4012 0.4012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3063-0.0539 ( 11526 PWs) bands (ev): -24.0887 -24.0887 -23.9519 -23.9519 -21.3081 -21.3081 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3397 -7.3397 -6.3746 -6.3746 -4.0317 -4.0317 -3.8911 -3.8911 -2.6571 -2.6571 -2.5386 -2.5386 1.0650 1.0650 1.5829 1.5830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3063 0.1268 ( 11525 PWs) bands (ev): -24.0887 -24.0887 -23.9519 -23.9519 -21.3081 -21.3081 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3397 -7.3397 -6.3746 -6.3746 -4.0317 -4.0317 -3.8911 -3.8911 -2.6571 -2.6571 -2.5386 -2.5386 1.0961 1.0961 1.4978 1.4978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3063-0.2346 ( 11536 PWs) bands (ev): -24.0887 -24.0887 -23.9519 -23.9519 -21.3082 -21.3082 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3397 -7.3397 -6.3746 -6.3746 -4.0317 -4.0317 -3.8911 -3.8911 -2.6572 -2.6572 -2.5387 -2.5387 1.1633 1.1633 1.3809 1.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5737-0.0647 ( 11562 PWs) bands (ev): -24.0109 -24.0109 -23.8711 -23.8711 -21.2921 -21.2921 -21.0977 -21.0977 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4358 -7.4358 -6.1984 -6.1984 -4.7816 -4.7816 -4.6310 -4.6310 -1.9936 -1.9936 -1.8820 -1.8820 1.6307 1.6307 2.0664 2.0664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5737 0.1160 ( 11554 PWs) bands (ev): -24.0109 -24.0109 -23.8710 -23.8710 -21.2921 -21.2921 -21.0976 -21.0976 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4358 -7.4358 -6.1984 -6.1984 -4.7816 -4.7816 -4.6310 -4.6310 -1.9936 -1.9936 -1.8821 -1.8821 1.6519 1.6519 2.0232 2.0232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5737-0.2454 ( 11558 PWs) bands (ev): -24.0107 -24.0107 -23.8709 -23.8709 -21.2922 -21.2922 -21.0978 -21.0978 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4358 -7.4358 -6.1984 -6.1984 -4.7816 -4.7816 -4.6310 -4.6310 -1.9937 -1.9937 -1.8821 -1.8821 1.7261 1.7261 1.9099 1.9099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.8334 0.0323 ( 11572 PWs) bands (ev): -23.9122 -23.9122 -23.7685 -23.7685 -21.2723 -21.2723 -21.0773 -21.0773 -15.5044 -15.5044 -9.8493 -9.8493 -9.5897 -9.5897 -7.8342 -7.8342 -5.5248 -5.5248 -5.4649 -5.4649 -5.3105 -5.3105 -1.2717 -1.2717 -1.1545 -1.1545 1.3162 1.3162 2.7575 2.7576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.8334 0.2130 ( 11581 PWs) bands (ev): -23.9122 -23.9122 -23.7685 -23.7685 -21.2723 -21.2723 -21.0774 -21.0774 -15.5044 -15.5044 -9.8493 -9.8493 -9.5897 -9.5897 -7.8342 -7.8342 -5.5248 -5.5248 -5.4649 -5.4649 -5.3105 -5.3105 -1.2717 -1.2717 -1.1545 -1.1545 1.3164 1.3164 2.7583 2.7584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.8334-0.1484 ( 11587 PWs) bands (ev): -23.9122 -23.9122 -23.7685 -23.7685 -21.2724 -21.2724 -21.0774 -21.0774 -15.5044 -15.5044 -9.8493 -9.8493 -9.5897 -9.5897 -7.8342 -7.8342 -5.5248 -5.5248 -5.4649 -5.4649 -5.3105 -5.3105 -1.2717 -1.2717 -1.1546 -1.1546 1.3170 1.3170 2.7651 2.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.5660 0.0216 ( 11586 PWs) bands (ev): -23.8304 -23.8304 -23.6834 -23.6834 -21.2561 -21.2561 -21.0608 -21.0608 -15.1485 -15.1485 -9.8885 -9.8885 -9.6300 -9.6300 -8.2455 -8.2455 -5.9459 -5.9459 -5.7901 -5.7901 -4.5052 -4.5052 -0.6363 -0.6363 -0.5419 -0.5419 -0.4429 -0.4429 3.8134 3.8134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.5660 0.2023 ( 11592 PWs) bands (ev): -23.8304 -23.8304 -23.6834 -23.6834 -21.2562 -21.2562 -21.0608 -21.0608 -15.1485 -15.1485 -9.8885 -9.8885 -9.6301 -9.6301 -8.2455 -8.2455 -5.9459 -5.9459 -5.7901 -5.7901 -4.5052 -4.5052 -0.6363 -0.6363 -0.5419 -0.5419 -0.4429 -0.4429 3.8155 3.8156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.5660-0.1591 ( 11596 PWs) bands (ev): -23.8304 -23.8304 -23.6835 -23.6835 -21.2562 -21.2562 -21.0608 -21.0608 -15.1485 -15.1485 -9.8885 -9.8885 -9.6301 -9.6301 -8.2455 -8.2455 -5.9459 -5.9459 -5.7901 -5.7901 -4.5052 -4.5052 -0.6363 -0.6363 -0.5419 -0.5419 -0.4429 -0.4429 3.8552 3.8553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.2985 0.0108 ( 11588 PWs) bands (ev): -23.7986 -23.7986 -23.6503 -23.6503 -21.2500 -21.2500 -21.0545 -21.0545 -15.0015 -15.0015 -9.9035 -9.9035 -9.6454 -9.6454 -8.4172 -8.4172 -6.1189 -6.1189 -5.9629 -5.9629 -3.7138 -3.7138 -1.7388 -1.7388 -0.2183 -0.2183 -0.0893 -0.0893 4.2168 4.2195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.2985 0.1915 ( 11590 PWs) bands (ev): -23.7986 -23.7986 -23.6504 -23.6504 -21.2500 -21.2500 -21.0545 -21.0545 -15.0015 -15.0015 -9.9035 -9.9035 -9.6454 -9.6454 -8.4172 -8.4172 -6.1189 -6.1189 -5.9629 -5.9629 -3.7138 -3.7138 -1.7388 -1.7388 -0.2183 -0.2183 -0.0893 -0.0893 4.2201 4.2214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.2985-0.1699 ( 11605 PWs) bands (ev): -23.7987 -23.7987 -23.6504 -23.6504 -21.2500 -21.2500 -21.0545 -21.0545 -15.0015 -15.0015 -9.9035 -9.9035 -9.6454 -9.6454 -8.4172 -8.4172 -6.1189 -6.1189 -5.9629 -5.9629 -3.7138 -3.7138 -1.7388 -1.7388 -0.2183 -0.2183 -0.0893 -0.0893 4.2183 4.2205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0310-0.0000 ( 11598 PWs) bands (ev): -23.8305 -23.8305 -23.6836 -23.6836 -21.2562 -21.2562 -21.0608 -21.0608 -15.1485 -15.1485 -9.8885 -9.8885 -9.6301 -9.6301 -8.2455 -8.2455 -5.9455 -5.9455 -5.7896 -5.7896 -4.5117 -4.5117 -0.6307 -0.6307 -0.5192 -0.5192 -0.4127 -0.4127 3.4945 3.4945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0310 0.1807 ( 11599 PWs) bands (ev): -23.8304 -23.8304 -23.6835 -23.6835 -21.2563 -21.2563 -21.0609 -21.0609 -15.1485 -15.1485 -9.8885 -9.8885 -9.6300 -9.6300 -8.2455 -8.2455 -5.9455 -5.9455 -5.7896 -5.7896 -4.5117 -4.5117 -0.6307 -0.6307 -0.5192 -0.5192 -0.4127 -0.4127 3.5550 3.5550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0310-0.1807 ( 11599 PWs) bands (ev): -23.8304 -23.8304 -23.6835 -23.6835 -21.2563 -21.2563 -21.0609 -21.0609 -15.1485 -15.1485 -9.8885 -9.8885 -9.6300 -9.6300 -8.2455 -8.2455 -5.9455 -5.9455 -5.7896 -5.7896 -4.5117 -4.5117 -0.6307 -0.6307 -0.5192 -0.5192 -0.4127 -0.4127 3.5550 3.5550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7636-0.0108 ( 11578 PWs) bands (ev): -23.9122 -23.9122 -23.7684 -23.7684 -21.2724 -21.2724 -21.0774 -21.0774 -15.5044 -15.5044 -9.8492 -9.8492 -9.5897 -9.5897 -7.8345 -7.8345 -5.5309 -5.5309 -5.4638 -5.4638 -5.3093 -5.3093 -1.2374 -1.2374 -1.1130 -1.1130 1.2338 1.2338 2.4829 2.4829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7636 0.1699 ( 11581 PWs) bands (ev): -23.9122 -23.9122 -23.7685 -23.7685 -21.2724 -21.2724 -21.0774 -21.0774 -15.5044 -15.5044 -9.8493 -9.8493 -9.5897 -9.5897 -7.8344 -7.8344 -5.5309 -5.5309 -5.4638 -5.4638 -5.3093 -5.3093 -1.2375 -1.2375 -1.1130 -1.1130 1.2356 1.2356 2.5456 2.5456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7636-0.1915 ( 11568 PWs) bands (ev): -23.9121 -23.9121 -23.7684 -23.7684 -21.2723 -21.2723 -21.0774 -21.0774 -15.5044 -15.5044 -9.8492 -9.8492 -9.5897 -9.5897 -7.8344 -7.8344 -5.5309 -5.5309 -5.4638 -5.4638 -5.3093 -5.3093 -1.2375 -1.2375 -1.1130 -1.1130 1.2359 1.2359 2.5620 2.5621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7442-0.0323 ( 11584 PWs) bands (ev): -23.9122 -23.9122 -23.7685 -23.7685 -21.2723 -21.2723 -21.0773 -21.0773 -15.5044 -15.5044 -9.8493 -9.8493 -9.5897 -9.5897 -7.8344 -7.8344 -5.5295 -5.5295 -5.4641 -5.4641 -5.3096 -5.3096 -1.2422 -1.2422 -1.1270 -1.1270 1.2555 1.2555 2.5321 2.5321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7442 0.1484 ( 11597 PWs) bands (ev): -23.9122 -23.9122 -23.7685 -23.7685 -21.2724 -21.2724 -21.0775 -21.0775 -15.5044 -15.5044 -9.8493 -9.8493 -9.5897 -9.5897 -7.8344 -7.8344 -5.5295 -5.5295 -5.4641 -5.4641 -5.3096 -5.3096 -1.2422 -1.2422 -1.1270 -1.1270 1.2567 1.2567 2.5771 2.5772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.7442-0.2130 ( 11578 PWs) bands (ev): -23.9122 -23.9122 -23.7685 -23.7685 -21.2724 -21.2724 -21.0774 -21.0774 -15.5044 -15.5044 -9.8492 -9.8492 -9.5897 -9.5897 -7.8344 -7.8344 -5.5295 -5.5295 -5.4641 -5.4641 -5.3096 -5.3096 -1.2423 -1.2423 -1.1270 -1.1270 1.2574 1.2574 2.6256 2.6256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4767-0.0431 ( 11564 PWs) bands (ev): -24.0108 -24.0108 -23.8710 -23.8710 -21.2922 -21.2922 -21.0977 -21.0977 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4364 -7.4364 -6.2004 -6.2004 -4.7803 -4.7803 -4.6297 -4.6297 -1.9779 -1.9779 -1.8677 -1.8677 1.4482 1.4482 2.0917 2.0918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4767 0.1376 ( 11547 PWs) bands (ev): -24.0108 -24.0108 -23.8710 -23.8710 -21.2921 -21.2921 -21.0977 -21.0977 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4363 -7.4363 -6.2004 -6.2004 -4.7803 -4.7803 -4.6297 -4.6297 -1.9779 -1.9779 -1.8677 -1.8677 1.4814 1.4814 1.9673 1.9673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4767-0.2238 ( 11558 PWs) bands (ev): -24.0108 -24.0108 -23.8710 -23.8710 -21.2922 -21.2922 -21.0978 -21.0978 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4363 -7.4363 -6.2004 -6.2004 -4.7803 -4.7803 -4.6297 -4.6297 -1.9780 -1.9780 -1.8677 -1.8677 1.5214 1.5214 1.8782 1.8783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2093-0.0539 ( 11526 PWs) bands (ev): -24.0887 -24.0887 -23.9519 -23.9519 -21.3081 -21.3081 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3397 -7.3397 -6.3746 -6.3746 -4.0317 -4.0317 -3.8911 -3.8911 -2.6571 -2.6571 -2.5386 -2.5386 1.0650 1.0650 1.5829 1.5829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2093 0.1268 ( 11525 PWs) bands (ev): -24.0887 -24.0887 -23.9519 -23.9519 -21.3081 -21.3081 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3397 -7.3397 -6.3746 -6.3746 -4.0317 -4.0317 -3.8911 -3.8911 -2.6571 -2.6571 -2.5386 -2.5386 1.0961 1.0962 1.4978 1.4978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2093-0.2346 ( 11536 PWs) bands (ev): -24.0887 -24.0887 -23.9519 -23.9519 -21.3082 -21.3082 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3397 -7.3397 -6.3746 -6.3746 -4.0317 -4.0317 -3.8911 -3.8911 -2.6572 -2.6572 -2.5387 -2.5387 1.1633 1.1633 1.3809 1.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0582-0.0647 ( 11506 PWs) bands (ev): -24.1180 -24.1180 -23.9823 -23.9823 -21.3141 -21.3141 -21.1202 -21.1202 -16.2991 -16.2991 -9.7460 -9.7460 -9.4837 -9.4837 -7.3837 -7.3837 -6.3395 -6.3395 -3.3882 -3.3882 -3.2791 -3.2791 -3.2570 -3.2570 -3.1045 -3.1045 0.9919 0.9920 1.3832 1.3832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7726 0.7726 0.4011 0.4011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0582 0.1160 ( 11487 PWs) bands (ev): -24.1179 -24.1179 -23.9822 -23.9822 -21.3142 -21.3142 -21.1203 -21.1203 -16.2991 -16.2991 -9.7460 -9.7460 -9.4837 -9.4837 -7.3837 -7.3837 -6.3395 -6.3395 -3.3882 -3.3882 -3.2791 -3.2791 -3.2570 -3.2570 -3.1045 -3.1045 1.0148 1.0148 1.3438 1.3438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7727 0.7727 0.4010 0.4010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0582-0.2454 ( 11506 PWs) bands (ev): -24.1180 -24.1180 -23.9823 -23.9823 -21.3142 -21.3142 -21.1203 -21.1203 -16.2991 -16.2991 -9.7460 -9.7460 -9.4837 -9.4837 -7.3837 -7.3837 -6.3395 -6.3395 -3.3882 -3.3882 -3.2791 -3.2791 -3.2570 -3.2570 -3.1045 -3.1045 1.1047 1.1047 1.2238 1.2239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7729 0.7729 0.4010 0.4010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3257-0.0755 ( 11531 PWs) bands (ev): -24.0887 -24.0887 -23.9519 -23.9519 -21.3081 -21.3081 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3379 -7.3379 -6.3741 -6.3741 -4.0354 -4.0354 -3.8947 -3.8947 -2.6694 -2.6694 -2.5471 -2.5471 1.2617 1.2617 1.5286 1.5286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3257 0.1052 ( 11534 PWs) bands (ev): -24.0887 -24.0887 -23.9519 -23.9519 -21.3082 -21.3082 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3379 -7.3379 -6.3741 -6.3741 -4.0354 -4.0354 -3.8947 -3.8947 -2.6694 -2.6694 -2.5471 -2.5471 1.2747 1.2747 1.5136 1.5136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3257-0.2562 ( 11526 PWs) bands (ev): -24.0887 -24.0887 -23.9518 -23.9518 -21.3082 -21.3082 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3379 -7.3379 -6.3741 -6.3741 -4.0354 -4.0354 -3.8947 -3.8947 -2.6694 -2.6694 -2.5471 -2.5471 1.3831 1.3831 1.4143 1.4144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-2.0815 0.0216 ( 11559 PWs) bands (ev): -24.0108 -24.0108 -23.8710 -23.8710 -21.2922 -21.2922 -21.0977 -21.0977 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4353 -7.4353 -6.1968 -6.1968 -4.7827 -4.7827 -4.6321 -4.6321 -2.0103 -2.0103 -1.8885 -1.8885 1.8342 1.8342 2.0175 2.0175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-2.0815 0.2023 ( 11556 PWs) bands (ev): -24.0108 -24.0108 -23.8710 -23.8710 -21.2921 -21.2921 -21.0976 -21.0976 -15.8998 -15.8998 -9.8006 -9.8006 -9.5397 -9.5397 -7.4353 -7.4353 -6.1968 -6.1968 -4.7827 -4.7827 -4.6321 -4.6321 -2.0103 -2.0103 -1.8885 -1.8885 1.8394 1.8394 2.0062 2.0062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-2.0815-0.1591 ( 11549 PWs) bands (ev): -24.0108 -24.0108 -23.8709 -23.8709 -21.2921 -21.2921 -21.0977 -21.0977 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4353 -7.4353 -6.1968 -6.1968 -4.7827 -4.7827 -4.6321 -4.6321 -2.0103 -2.0103 -1.8886 -1.8886 1.9333 1.9333 1.9444 1.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.8140 0.0108 ( 11568 PWs) bands (ev): -23.9120 -23.9120 -23.7683 -23.7683 -21.2723 -21.2723 -21.0774 -21.0774 -15.5044 -15.5044 -9.8492 -9.8492 -9.5897 -9.5897 -7.8342 -7.8342 -5.5233 -5.5233 -5.4652 -5.4652 -5.3107 -5.3107 -1.2846 -1.2846 -1.1582 -1.1582 1.3324 1.3324 2.8223 2.8223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.8140 0.1915 ( 11570 PWs) bands (ev): -23.9121 -23.9121 -23.7684 -23.7684 -21.2723 -21.2723 -21.0773 -21.0773 -15.5044 -15.5044 -9.8493 -9.8493 -9.5897 -9.5897 -7.8342 -7.8342 -5.5233 -5.5233 -5.4652 -5.4652 -5.3107 -5.3107 -1.2846 -1.2846 -1.1582 -1.1582 1.3325 1.3325 2.8174 2.8175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.8140-0.1699 ( 11569 PWs) bands (ev): -23.9122 -23.9122 -23.7684 -23.7684 -21.2723 -21.2723 -21.0773 -21.0773 -15.5044 -15.5044 -9.8492 -9.8492 -9.5897 -9.5897 -7.8342 -7.8342 -5.5233 -5.5233 -5.4652 -5.4652 -5.3107 -5.3107 -1.2846 -1.2846 -1.1582 -1.1582 1.3327 1.3327 2.7959 3.0705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.5466 0.0000 ( 11594 PWs) bands (ev): -23.8304 -23.8304 -23.6834 -23.6834 -21.2562 -21.2562 -21.0608 -21.0608 -15.1485 -15.1485 -9.8885 -9.8885 -9.6301 -9.6301 -8.2455 -8.2455 -5.9460 -5.9460 -5.7901 -5.7901 -4.5045 -4.5045 -0.6369 -0.6369 -0.5455 -0.5455 -0.4447 -0.4447 3.8729 3.8730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.5466 0.1807 ( 11593 PWs) bands (ev): -23.8304 -23.8304 -23.6834 -23.6834 -21.2562 -21.2562 -21.0608 -21.0608 -15.1485 -15.1485 -9.8885 -9.8885 -9.6301 -9.6301 -8.2455 -8.2455 -5.9460 -5.9460 -5.7901 -5.7901 -4.5045 -4.5045 -0.6369 -0.6369 -0.5455 -0.5455 -0.4447 -0.4447 3.8797 3.8798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.5466-0.1807 ( 11593 PWs) bands (ev): -23.8304 -23.8304 -23.6834 -23.6834 -21.2562 -21.2562 -21.0608 -21.0608 -15.1485 -15.1485 -9.8885 -9.8885 -9.6301 -9.6301 -8.2455 -8.2455 -5.9460 -5.9460 -5.7901 -5.7901 -4.5045 -4.5045 -0.6369 -0.6369 -0.5455 -0.5455 -0.4447 -0.4447 3.8797 3.8798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2791-0.0108 ( 11588 PWs) bands (ev): -23.7986 -23.7986 -23.6503 -23.6503 -21.2500 -21.2500 -21.0545 -21.0545 -15.0015 -15.0015 -9.9035 -9.9035 -9.6454 -9.6454 -8.4172 -8.4172 -6.1189 -6.1189 -5.9629 -5.9629 -3.7138 -3.7138 -1.7388 -1.7388 -0.2183 -0.2183 -0.0893 -0.0893 4.2168 4.2193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2791 0.1699 ( 11605 PWs) bands (ev): -23.7987 -23.7987 -23.6504 -23.6504 -21.2500 -21.2500 -21.0545 -21.0545 -15.0015 -15.0015 -9.9035 -9.9035 -9.6454 -9.6454 -8.4172 -8.4172 -6.1189 -6.1189 -5.9629 -5.9629 -3.7138 -3.7138 -1.7388 -1.7388 -0.2183 -0.2183 -0.0893 -0.0893 4.2190 4.2197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.2791-0.1915 ( 11590 PWs) bands (ev): -23.7986 -23.7986 -23.6504 -23.6504 -21.2500 -21.2500 -21.0545 -21.0545 -15.0015 -15.0015 -9.9035 -9.9035 -9.6454 -9.6454 -8.4172 -8.4172 -6.1189 -6.1189 -5.9629 -5.9629 -3.7138 -3.7138 -1.7388 -1.7388 -0.2183 -0.2183 -0.0893 -0.0893 4.2197 4.2220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0116-0.0216 ( 11598 PWs) bands (ev): -23.8305 -23.8305 -23.6835 -23.6835 -21.2562 -21.2562 -21.0608 -21.0608 -15.1485 -15.1485 -9.8885 -9.8885 -9.6300 -9.6300 -8.2455 -8.2455 -5.9456 -5.9456 -5.7897 -5.7897 -4.5110 -4.5110 -0.6313 -0.6313 -0.5207 -0.5207 -0.4171 -0.4171 3.5201 3.5201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0116 0.1591 ( 11595 PWs) bands (ev): -23.8304 -23.8304 -23.6834 -23.6834 -21.2563 -21.2563 -21.0609 -21.0609 -15.1485 -15.1485 -9.8885 -9.8885 -9.6300 -9.6300 -8.2455 -8.2455 -5.9456 -5.9456 -5.7897 -5.7897 -4.5110 -4.5110 -0.6313 -0.6313 -0.5207 -0.5207 -0.4171 -0.4171 3.5665 3.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-1.0116-0.2023 ( 11597 PWs) bands (ev): -23.8304 -23.8304 -23.6834 -23.6834 -21.2563 -21.2563 -21.0609 -21.0609 -15.1485 -15.1485 -9.8885 -9.8885 -9.6300 -9.6300 -8.2455 -8.2455 -5.9456 -5.9456 -5.7897 -5.7897 -4.5110 -4.5110 -0.6313 -0.6313 -0.5207 -0.5207 -0.4171 -0.4171 3.5913 3.5913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9922-0.0431 ( 11591 PWs) bands (ev): -23.8304 -23.8304 -23.6835 -23.6835 -21.2562 -21.2562 -21.0608 -21.0608 -15.1485 -15.1485 -9.8885 -9.8885 -9.6300 -9.6300 -8.2455 -8.2455 -5.9457 -5.9457 -5.7898 -5.7898 -4.5093 -4.5093 -0.6328 -0.6328 -0.5254 -0.5254 -0.4272 -0.4272 3.5926 3.5926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9922 0.1376 ( 11602 PWs) bands (ev): -23.8305 -23.8305 -23.6835 -23.6835 -21.2562 -21.2562 -21.0609 -21.0609 -15.1485 -15.1485 -9.8885 -9.8885 -9.6301 -9.6301 -8.2455 -8.2455 -5.9457 -5.9457 -5.7898 -5.7898 -4.5093 -4.5093 -0.6328 -0.6328 -0.5254 -0.5254 -0.4272 -0.4272 3.6229 3.6229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9922-0.2238 ( 11592 PWs) bands (ev): -23.8303 -23.8303 -23.6834 -23.6834 -21.2563 -21.2563 -21.0609 -21.0609 -15.1485 -15.1485 -9.8885 -9.8885 -9.6300 -9.6300 -8.2455 -8.2455 -5.9457 -5.9457 -5.7898 -5.7898 -4.5093 -4.5093 -0.6328 -0.6328 -0.5254 -0.5254 -0.4272 -0.4272 3.6688 3.6688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7248-0.0539 ( 11564 PWs) bands (ev): -23.9121 -23.9121 -23.7684 -23.7684 -21.2722 -21.2722 -21.0773 -21.0773 -15.5044 -15.5044 -9.8492 -9.8492 -9.5897 -9.5897 -7.8343 -7.8343 -5.5272 -5.5272 -5.4645 -5.4645 -5.3100 -5.3100 -1.2542 -1.2542 -1.1441 -1.1441 1.2876 1.2876 2.6278 2.6278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7248 0.1268 ( 11594 PWs) bands (ev): -23.9122 -23.9122 -23.7685 -23.7685 -21.2724 -21.2724 -21.0775 -21.0775 -15.5044 -15.5044 -9.8493 -9.8493 -9.5897 -9.5897 -7.8343 -7.8343 -5.5272 -5.5272 -5.4645 -5.4645 -5.3100 -5.3100 -1.2543 -1.2543 -1.1441 -1.1441 1.2882 1.2882 2.6520 2.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7248-0.2346 ( 11589 PWs) bands (ev): -23.9122 -23.9122 -23.7685 -23.7685 -21.2724 -21.2724 -21.0774 -21.0774 -15.5044 -15.5044 -9.8493 -9.8493 -9.5897 -9.5897 -7.8343 -7.8343 -5.5272 -5.5272 -5.4645 -5.4645 -5.3100 -5.3100 -1.2543 -1.2543 -1.1442 -1.1442 1.2890 1.2890 2.7114 2.7116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4573-0.0647 ( 11562 PWs) bands (ev): -24.0109 -24.0109 -23.8711 -23.8711 -21.2921 -21.2921 -21.0977 -21.0977 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4358 -7.4358 -6.1984 -6.1984 -4.7816 -4.7816 -4.6310 -4.6310 -1.9936 -1.9936 -1.8820 -1.8820 1.6307 1.6307 2.0664 2.0664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4573 0.1160 ( 11554 PWs) bands (ev): -24.0109 -24.0109 -23.8710 -23.8710 -21.2921 -21.2921 -21.0976 -21.0976 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4358 -7.4358 -6.1984 -6.1984 -4.7816 -4.7816 -4.6310 -4.6310 -1.9936 -1.9936 -1.8821 -1.8821 1.6519 1.6519 2.0232 2.0232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4573-0.2454 ( 11558 PWs) bands (ev): -24.0107 -24.0107 -23.8709 -23.8709 -21.2922 -21.2922 -21.0978 -21.0978 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4358 -7.4358 -6.1984 -6.1984 -4.7816 -4.7816 -4.6310 -4.6310 -1.9937 -1.9937 -1.8821 -1.8821 1.7261 1.7261 1.9099 1.9099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1899-0.0755 ( 11531 PWs) bands (ev): -24.0887 -24.0887 -23.9519 -23.9519 -21.3081 -21.3081 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3379 -7.3379 -6.3741 -6.3741 -4.0354 -4.0354 -3.8947 -3.8947 -2.6694 -2.6694 -2.5471 -2.5471 1.2617 1.2617 1.5286 1.5286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1899 0.1052 ( 11534 PWs) bands (ev): -24.0887 -24.0887 -23.9519 -23.9519 -21.3082 -21.3082 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3379 -7.3379 -6.3741 -6.3741 -4.0354 -4.0354 -3.8947 -3.8947 -2.6694 -2.6694 -2.5471 -2.5471 1.2746 1.2747 1.5136 1.5136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1899-0.2562 ( 11526 PWs) bands (ev): -24.0887 -24.0887 -23.9518 -23.9518 -21.3082 -21.3082 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3379 -7.3379 -6.3741 -6.3741 -4.0354 -4.0354 -3.8947 -3.8947 -2.6694 -2.6694 -2.5471 -2.5471 1.3831 1.3831 1.4143 1.4143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0776-0.0862 ( 11516 PWs) bands (ev): -24.1180 -24.1180 -23.9823 -23.9823 -21.3142 -21.3142 -21.1203 -21.1203 -16.2991 -16.2991 -9.7460 -9.7460 -9.4837 -9.4837 -7.3817 -7.3817 -6.3395 -6.3395 -3.4036 -3.4036 -3.2856 -3.2856 -3.2570 -3.2570 -3.1045 -3.1045 1.1929 1.1929 1.3411 1.3411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8458 0.8458 0.4011 0.4011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0776 0.0945 ( 11508 PWs) bands (ev): -24.1180 -24.1180 -23.9823 -23.9823 -21.3142 -21.3142 -21.1203 -21.1203 -16.2991 -16.2991 -9.7460 -9.7460 -9.4837 -9.4837 -7.3817 -7.3817 -6.3395 -6.3395 -3.4036 -3.4036 -3.2856 -3.2856 -3.2570 -3.2570 -3.1045 -3.1045 1.1969 1.1969 1.3315 1.3315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8459 0.8459 0.4011 0.4011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0776-0.2669 ( 11533 PWs) bands (ev): -24.1181 -24.1181 -23.9825 -23.9825 -21.3143 -21.3143 -21.1204 -21.1204 -16.2991 -16.2991 -9.7460 -9.7460 -9.4837 -9.4837 -7.3817 -7.3817 -6.3395 -6.3395 -3.4036 -3.4036 -3.2856 -3.2856 -3.2570 -3.2570 -3.1045 -3.1045 1.2491 1.2491 1.3322 1.3322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8460 0.8460 0.4011 0.4011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-2.3295 0.0108 ( 11541 PWs) bands (ev): -24.0888 -24.0888 -23.9520 -23.9520 -21.3082 -21.3082 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3367 -7.3367 -6.3738 -6.3738 -4.0379 -4.0379 -3.8968 -3.8968 -2.6780 -2.6780 -2.5507 -2.5507 1.4309 1.4309 1.5309 1.5313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-2.3295 0.1915 ( 11529 PWs) bands (ev): -24.0888 -24.0888 -23.9520 -23.9520 -21.3081 -21.3081 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3367 -7.3367 -6.3738 -6.3738 -4.0379 -4.0379 -3.8968 -3.8968 -2.6780 -2.6780 -2.5507 -2.5507 1.4341 1.4341 1.5106 1.5106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-2.3295-0.1699 ( 11535 PWs) bands (ev): -24.0887 -24.0887 -23.9519 -23.9519 -21.3082 -21.3082 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3367 -7.3367 -6.3738 -6.3738 -4.0379 -4.0379 -3.8968 -3.8968 -2.6780 -2.6780 -2.5507 -2.5507 1.4322 1.4322 1.5808 1.5809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-2.0621 0.0000 ( 11568 PWs) bands (ev): -24.0108 -24.0108 -23.8710 -23.8710 -21.2922 -21.2922 -21.0978 -21.0978 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4351 -7.4351 -6.1962 -6.1962 -4.7831 -4.7831 -4.6325 -4.6325 -2.0174 -2.0174 -1.8901 -1.8901 1.9411 1.9411 2.0377 2.0377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-2.0621 0.1807 ( 11547 PWs) bands (ev): -24.0107 -24.0107 -23.8708 -23.8708 -21.2922 -21.2922 -21.0977 -21.0977 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4351 -7.4351 -6.1962 -6.1962 -4.7831 -4.7831 -4.6325 -4.6325 -2.0174 -2.0174 -1.8901 -1.8901 1.9503 1.9503 2.0237 2.0238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-2.0621-0.1807 ( 11547 PWs) bands (ev): -24.0107 -24.0107 -23.8708 -23.8708 -21.2922 -21.2922 -21.0977 -21.0977 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4351 -7.4351 -6.1962 -6.1962 -4.7831 -4.7831 -4.6325 -4.6325 -2.0174 -2.0174 -1.8901 -1.8901 1.9503 1.9503 2.0238 2.0238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.7946-0.0108 ( 11568 PWs) bands (ev): -23.9120 -23.9120 -23.7683 -23.7683 -21.2723 -21.2723 -21.0774 -21.0774 -15.5044 -15.5044 -9.8492 -9.8492 -9.5897 -9.5897 -7.8342 -7.8342 -5.5233 -5.5233 -5.4652 -5.4652 -5.3107 -5.3107 -1.2846 -1.2846 -1.1582 -1.1582 1.3324 1.3324 2.8223 2.8223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.7946 0.1699 ( 11569 PWs) bands (ev): -23.9122 -23.9122 -23.7684 -23.7684 -21.2723 -21.2723 -21.0773 -21.0773 -15.5044 -15.5044 -9.8492 -9.8492 -9.5897 -9.5897 -7.8342 -7.8342 -5.5233 -5.5233 -5.4652 -5.4652 -5.3107 -5.3107 -1.2846 -1.2846 -1.1582 -1.1582 1.3327 1.3327 2.7959 2.7959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.7946-0.1915 ( 11570 PWs) bands (ev): -23.9121 -23.9121 -23.7684 -23.7684 -21.2723 -21.2723 -21.0773 -21.0773 -15.5044 -15.5044 -9.8493 -9.8493 -9.5897 -9.5897 -7.8342 -7.8342 -5.5233 -5.5233 -5.4652 -5.4652 -5.3107 -5.3107 -1.2846 -1.2846 -1.1582 -1.1582 1.3325 1.3325 2.8174 2.8175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.5272-0.0216 ( 11586 PWs) bands (ev): -23.8304 -23.8304 -23.6834 -23.6834 -21.2561 -21.2561 -21.0608 -21.0608 -15.1485 -15.1485 -9.8885 -9.8885 -9.6300 -9.6300 -8.2455 -8.2455 -5.9459 -5.9459 -5.7901 -5.7901 -4.5052 -4.5052 -0.6363 -0.6363 -0.5419 -0.5419 -0.4429 -0.4429 3.8134 3.8134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.5272 0.1591 ( 11596 PWs) bands (ev): -23.8304 -23.8304 -23.6835 -23.6835 -21.2562 -21.2562 -21.0608 -21.0608 -15.1485 -15.1485 -9.8885 -9.8885 -9.6301 -9.6301 -8.2455 -8.2455 -5.9459 -5.9459 -5.7901 -5.7901 -4.5052 -4.5052 -0.6363 -0.6363 -0.5419 -0.5419 -0.4429 -0.4429 3.8552 3.8553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.5272-0.2023 ( 11592 PWs) bands (ev): -23.8304 -23.8304 -23.6834 -23.6834 -21.2562 -21.2562 -21.0608 -21.0608 -15.1485 -15.1485 -9.8885 -9.8885 -9.6301 -9.6301 -8.2455 -8.2455 -5.9459 -5.9459 -5.7901 -5.7901 -4.5052 -4.5052 -0.6363 -0.6363 -0.5419 -0.5419 -0.4429 -0.4429 3.8155 3.8155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2597-0.0323 ( 11590 PWs) bands (ev): -23.7986 -23.7986 -23.6504 -23.6504 -21.2500 -21.2500 -21.0545 -21.0545 -15.0015 -15.0015 -9.9035 -9.9035 -9.6454 -9.6454 -8.4172 -8.4172 -6.1189 -6.1189 -5.9629 -5.9629 -3.7138 -3.7138 -1.7388 -1.7388 -0.2183 -0.2183 -0.0893 -0.0893 4.1962 4.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2597 0.1484 ( 11601 PWs) bands (ev): -23.7987 -23.7987 -23.6504 -23.6504 -21.2501 -21.2501 -21.0545 -21.0545 -15.0016 -15.0016 -9.9035 -9.9035 -9.6454 -9.6454 -8.4172 -8.4172 -6.1189 -6.1189 -5.9629 -5.9629 -3.7138 -3.7138 -1.7388 -1.7388 -0.2183 -0.2183 -0.0893 -0.0893 4.1993 4.2004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2597-0.2130 ( 11606 PWs) bands (ev): -23.7987 -23.7987 -23.6505 -23.6505 -21.2501 -21.2501 -21.0545 -21.0545 -15.0016 -15.0016 -9.9035 -9.9035 -9.6454 -9.6454 -8.4172 -8.4172 -6.1189 -6.1189 -5.9629 -5.9629 -3.7138 -3.7138 -1.7388 -1.7388 -0.2183 -0.2183 -0.0893 -0.0893 4.1968 4.1988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2403 0.0539 ( 11596 PWs) bands (ev): -23.7987 -23.7987 -23.6505 -23.6505 -21.2500 -21.2500 -21.0545 -21.0545 -15.0015 -15.0015 -9.9035 -9.9035 -9.6454 -9.6454 -8.4172 -8.4172 -6.1189 -6.1189 -5.9629 -5.9629 -3.7138 -3.7138 -1.7388 -1.7388 -0.2183 -0.2183 -0.0892 -0.0892 4.1844 4.1844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2403 0.2346 ( 11590 PWs) bands (ev): -23.7986 -23.7986 -23.6504 -23.6504 -21.2500 -21.2500 -21.0545 -21.0545 -15.0016 -15.0016 -9.9035 -9.9035 -9.6454 -9.6454 -8.4172 -8.4172 -6.1189 -6.1189 -5.9629 -5.9629 -3.7138 -3.7138 -1.7388 -1.7388 -0.2183 -0.2183 -0.0892 -0.0892 4.1852 4.1852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.5078 0.0431 ( 11577 PWs) bands (ev): -23.8303 -23.8303 -23.6834 -23.6834 -21.2561 -21.2561 -21.0607 -21.0607 -15.1485 -15.1485 -9.8885 -9.8885 -9.6300 -9.6300 -8.2455 -8.2455 -5.9458 -5.9458 -5.7900 -5.7900 -4.5070 -4.5070 -0.6347 -0.6347 -0.5335 -0.5335 -0.4371 -0.4371 3.6992 3.6992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.5078 0.2238 ( 11598 PWs) bands (ev): -23.8304 -23.8304 -23.6834 -23.6834 -21.2563 -21.2563 -21.0609 -21.0609 -15.1485 -15.1485 -9.8885 -9.8885 -9.6300 -9.6300 -8.2455 -8.2455 -5.9458 -5.9458 -5.7900 -5.7900 -4.5070 -4.5070 -0.6347 -0.6347 -0.5335 -0.5335 -0.4371 -0.4371 3.7134 3.7134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.5078-0.1376 ( 11587 PWs) bands (ev): -23.8303 -23.8303 -23.6834 -23.6834 -21.2563 -21.2563 -21.0609 -21.0609 -15.1485 -15.1485 -9.8885 -9.8885 -9.6300 -9.6300 -8.2455 -8.2455 -5.9458 -5.9458 -5.7900 -5.7900 -4.5070 -4.5070 -0.6347 -0.6347 -0.5335 -0.5335 -0.4371 -0.4371 3.7685 3.7685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.7752 0.0323 ( 11572 PWs) bands (ev): -23.9122 -23.9122 -23.7685 -23.7685 -21.2723 -21.2723 -21.0773 -21.0773 -15.5044 -15.5044 -9.8493 -9.8493 -9.5897 -9.5897 -7.8342 -7.8342 -5.5248 -5.5248 -5.4649 -5.4649 -5.3105 -5.3105 -1.2717 -1.2717 -1.1545 -1.1545 1.3162 1.3162 2.7574 2.7576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.7752 0.2130 ( 11581 PWs) bands (ev): -23.9122 -23.9122 -23.7685 -23.7685 -21.2723 -21.2723 -21.0774 -21.0774 -15.5044 -15.5044 -9.8493 -9.8493 -9.5897 -9.5897 -7.8342 -7.8342 -5.5248 -5.5248 -5.4649 -5.4649 -5.3105 -5.3105 -1.2717 -1.2717 -1.1545 -1.1545 1.3164 1.3164 2.7584 2.7584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.7752-0.1484 ( 11587 PWs) bands (ev): -23.9122 -23.9122 -23.7685 -23.7685 -21.2724 -21.2724 -21.0774 -21.0774 -15.5044 -15.5044 -9.8493 -9.8493 -9.5897 -9.5897 -7.8342 -7.8342 -5.5248 -5.5248 -5.4649 -5.4649 -5.3105 -5.3105 -1.2717 -1.2717 -1.1546 -1.1546 1.3170 1.3171 2.7651 2.7651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.0427 0.0216 ( 11559 PWs) bands (ev): -24.0108 -24.0108 -23.8710 -23.8710 -21.2922 -21.2922 -21.0977 -21.0977 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4353 -7.4353 -6.1968 -6.1968 -4.7827 -4.7827 -4.6321 -4.6321 -2.0103 -2.0103 -1.8885 -1.8885 1.8342 1.8342 2.0175 2.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.0427 0.2023 ( 11556 PWs) bands (ev): -24.0108 -24.0108 -23.8710 -23.8710 -21.2921 -21.2921 -21.0976 -21.0976 -15.8998 -15.8998 -9.8006 -9.8006 -9.5397 -9.5397 -7.4353 -7.4353 -6.1968 -6.1968 -4.7827 -4.7827 -4.6321 -4.6321 -2.0103 -2.0103 -1.8885 -1.8885 1.8394 1.8394 2.0062 2.0063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.0427-0.1591 ( 11549 PWs) bands (ev): -24.0108 -24.0108 -23.8709 -23.8709 -21.2921 -21.2921 -21.0977 -21.0977 -15.8999 -15.8999 -9.8006 -9.8006 -9.5397 -9.5397 -7.4353 -7.4353 -6.1968 -6.1968 -4.7827 -4.7827 -4.6321 -4.6321 -2.0103 -2.0103 -1.8886 -1.8886 1.9333 1.9333 1.9444 1.9444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.3101 0.0108 ( 11541 PWs) bands (ev): -24.0888 -24.0888 -23.9520 -23.9520 -21.3082 -21.3082 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3367 -7.3367 -6.3738 -6.3738 -4.0379 -4.0379 -3.8968 -3.8968 -2.6780 -2.6780 -2.5507 -2.5507 1.4309 1.4309 1.5309 1.5312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.3101 0.1915 ( 11529 PWs) bands (ev): -24.0888 -24.0888 -23.9520 -23.9520 -21.3081 -21.3081 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3367 -7.3367 -6.3738 -6.3738 -4.0379 -4.0379 -3.8968 -3.8968 -2.6780 -2.6780 -2.5507 -2.5507 1.4341 1.4341 1.5106 1.5107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.3101-0.1699 ( 11535 PWs) bands (ev): -24.0887 -24.0887 -23.9519 -23.9519 -21.3082 -21.3082 -21.1141 -21.1141 -16.1926 -16.1926 -9.7611 -9.7611 -9.4992 -9.4992 -7.3367 -7.3367 -6.3738 -6.3738 -4.0379 -4.0379 -3.8968 -3.8968 -2.6780 -2.6780 -2.5507 -2.5507 1.4322 1.4322 1.5805 1.5809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0970 0.1078 ( 11506 PWs) bands (ev): -24.1180 -24.1180 -23.9823 -23.9823 -21.3142 -21.3142 -21.1203 -21.1203 -16.2991 -16.2991 -9.7460 -9.7460 -9.4837 -9.4837 -7.3809 -7.3809 -6.3395 -6.3395 -3.4101 -3.4101 -3.2873 -3.2873 -3.2570 -3.2570 -3.1045 -3.1045 1.2748 1.2748 1.4084 1.4084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8612 0.8612 0.4011 0.4011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0970 0.2885 ( 11520 PWs) bands (ev): -24.1180 -24.1180 -23.9824 -23.9824 -21.3143 -21.3143 -21.1204 -21.1204 -16.2991 -16.2991 -9.7460 -9.7460 -9.4837 -9.4837 -7.3809 -7.3809 -6.3395 -6.3395 -3.4101 -3.4101 -3.2873 -3.2873 -3.2570 -3.2570 -3.1045 -3.1045 1.2709 1.2710 1.4047 1.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8613 0.8613 0.4011 0.4011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -3.2625 ev ! total energy = -232.59035961 Ry Harris-Foulkes estimate = -232.59035962 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -632.39140919 Ry hartree contribution = 333.00775524 Ry xc contribution = -93.23738309 Ry ewald contribution = 160.03092061 Ry smearing contrib. (-TS) = -0.00024318 Ry convergence has been achieved in 16 iterations Writing output data file Cu.save init_run : 7.36s CPU 7.54s WALL ( 1 calls) electrons : 324.01s CPU 328.13s WALL ( 1 calls) Called by init_run: wfcinit : 6.98s CPU 7.10s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 275.50s CPU 279.02s WALL ( 16 calls) sum_band : 47.42s CPU 47.98s WALL ( 16 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.13s CPU 0.13s WALL ( 17 calls) newd : 0.76s CPU 0.78s WALL ( 17 calls) mix_rho : 0.08s CPU 0.09s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.36s WALL ( 5016 calls) cegterg : 267.42s CPU 270.02s WALL ( 2432 calls) Called by sum_band: sum_band:bec : 4.90s CPU 4.89s WALL ( 2432 calls) addusdens : 0.54s CPU 0.54s WALL ( 16 calls) Called by *egterg: h_psi : 204.82s CPU 207.07s WALL ( 10497 calls) s_psi : 2.53s CPU 2.47s WALL ( 10497 calls) g_psi : 0.21s CPU 0.23s WALL ( 7913 calls) cdiaghg : 50.24s CPU 50.48s WALL ( 10345 calls) cegterg:over : 4.71s CPU 4.83s WALL ( 7913 calls) cegterg:upda : 5.13s CPU 5.18s WALL ( 7913 calls) cegterg:last : 1.57s CPU 1.62s WALL ( 2439 calls) cdiaghg:chol : 2.49s CPU 2.51s WALL ( 10345 calls) cdiaghg:inve : 0.46s CPU 0.45s WALL ( 10345 calls) cdiaghg:para : 3.19s CPU 3.11s WALL ( 20690 calls) Called by h_psi: h_psi:vloc : 197.99s CPU 199.97s WALL ( 10497 calls) h_psi:vnl : 6.59s CPU 6.85s WALL ( 10497 calls) add_vuspsi : 3.14s CPU 3.25s WALL ( 10497 calls) General routines calbec : 4.40s CPU 4.54s WALL ( 12929 calls) fft : 0.28s CPU 0.32s WALL ( 511 calls) ffts : 0.06s CPU 0.06s WALL ( 132 calls) fftw : 225.64s CPU 228.29s WALL ( 882740 calls) interpolate : 0.13s CPU 0.13s WALL ( 132 calls) Parallel routines fft_scatter : 98.95s CPU 100.77s WALL ( 883383 calls) PWSCF : 5m43.62s CPU 5m54.57s WALL This run was terminated on: 16:11:11 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=