Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 1:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 13 4 707 305 57 Max 24 14 5 713 321 62 Sum 845 489 161 25531 11287 2095 bravais-lattice index = 14 lattice parameter (alat) = 5.7114 a.u. unit-cell volume = 258.8576 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.711383 celldm(2)= 1.000000 celldm(3)= 1.512565 celldm(4)= 0.279282 celldm(5)= 0.279282 celldm(6)= -0.001214 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.001214 0.999999 0.000000 ) a(3) = ( 0.422433 0.422946 1.389432 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.001214 -0.304402 ) b(2) = ( 0.000000 1.000001 -0.304402 ) b(3) = ( 0.000000 0.000000 0.719719 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 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= 244 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020576 k( 2) = ( 0.0000000 0.0000000 0.1199531), wk = 0.0041152 k( 3) = ( 0.0000000 0.0000000 0.2399062), wk = 0.0041152 k( 4) = ( 0.0000000 0.0000000 -0.3598593), wk = 0.0020576 k( 5) = ( 0.0000000 0.1111112 -0.0338225), wk = 0.0041152 k( 6) = ( 0.0000000 0.1111112 0.0861306), wk = 0.0041152 k( 7) = ( 0.0000000 0.1111112 0.2060837), wk = 0.0041152 k( 8) = ( 0.0000000 0.1111112 -0.3936818), wk = 0.0041152 k( 9) = ( 0.0000000 0.1111112 -0.2737287), wk = 0.0041152 k( 10) = ( 0.0000000 0.1111112 -0.1537756), wk = 0.0041152 k( 11) = ( 0.0000000 0.2222224 -0.0676450), wk = 0.0041152 k( 12) = ( 0.0000000 0.2222224 0.0523081), wk = 0.0041152 k( 13) = ( 0.0000000 0.2222224 0.1722612), wk = 0.0041152 k( 14) = ( 0.0000000 0.2222224 -0.4275043), wk = 0.0041152 k( 15) = ( 0.0000000 0.2222224 -0.3075512), wk = 0.0041152 k( 16) = ( 0.0000000 0.2222224 -0.1875981), wk = 0.0041152 k( 17) = ( 0.0000000 0.3333336 -0.1014675), wk = 0.0041152 k( 18) = ( 0.0000000 0.3333336 0.0184856), wk = 0.0041152 k( 19) = ( 0.0000000 0.3333336 0.1384387), wk = 0.0041152 k( 20) = ( 0.0000000 0.3333336 -0.4613268), wk = 0.0041152 k( 21) = ( 0.0000000 0.3333336 -0.3413737), wk = 0.0041152 k( 22) = ( 0.0000000 0.3333336 -0.2214206), wk = 0.0041152 k( 23) = ( 0.0000000 0.4444448 -0.1352900), wk = 0.0041152 k( 24) = ( 0.0000000 0.4444448 -0.0153369), wk = 0.0041152 k( 25) = ( 0.0000000 0.4444448 0.1046162), wk = 0.0041152 k( 26) = ( 0.0000000 0.4444448 -0.4951493), wk = 0.0041152 k( 27) = ( 0.0000000 0.4444448 -0.3751962), wk = 0.0041152 k( 28) = ( 0.0000000 0.4444448 -0.2552431), wk = 0.0041152 k( 29) = ( 0.1111111 0.0001349 -0.0338225), wk = 0.0041152 k( 30) = ( 0.1111111 0.0001349 0.0861306), wk = 0.0041152 k( 31) = ( 0.1111111 0.0001349 0.2060837), wk = 0.0041152 k( 32) = ( 0.1111111 0.0001349 -0.3936818), wk = 0.0041152 k( 33) = ( 0.1111111 0.0001349 -0.2737287), wk = 0.0041152 k( 34) = ( 0.1111111 0.0001349 -0.1537756), wk = 0.0041152 k( 35) = ( 0.1111111 0.1112461 -0.0676450), wk = 0.0041152 k( 36) = ( 0.1111111 0.1112461 0.0523081), wk = 0.0041152 k( 37) = ( 0.1111111 0.1112461 0.1722612), wk = 0.0041152 k( 38) = ( 0.1111111 0.1112461 -0.4275043), wk = 0.0041152 k( 39) = ( 0.1111111 0.1112461 -0.3075512), wk = 0.0041152 k( 40) = ( 0.1111111 0.1112461 -0.1875981), wk = 0.0041152 k( 41) = ( 0.1111111 0.2223573 -0.1014675), wk = 0.0041152 k( 42) = ( 0.1111111 0.2223573 0.0184856), wk = 0.0041152 k( 43) = ( 0.1111111 0.2223573 0.1384387), wk = 0.0041152 k( 44) = ( 0.1111111 0.2223573 -0.4613268), wk = 0.0041152 k( 45) = ( 0.1111111 0.2223573 -0.3413737), wk = 0.0041152 k( 46) = ( 0.1111111 0.2223573 -0.2214206), wk = 0.0041152 k( 47) = ( 0.1111111 0.3334685 -0.1352900), wk = 0.0041152 k( 48) = ( 0.1111111 0.3334685 -0.0153369), wk = 0.0041152 k( 49) = ( 0.1111111 0.3334685 0.1046162), wk = 0.0041152 k( 50) = ( 0.1111111 0.3334685 -0.4951493), wk = 0.0041152 k( 51) = ( 0.1111111 0.3334685 -0.3751962), wk = 0.0041152 k( 52) = ( 0.1111111 0.3334685 -0.2552431), wk = 0.0041152 k( 53) = ( 0.1111111 0.4445797 -0.1691124), wk = 0.0041152 k( 54) = ( 0.1111111 0.4445797 -0.0491593), wk = 0.0041152 k( 55) = ( 0.1111111 0.4445797 0.0707938), wk = 0.0041152 k( 56) = ( 0.1111111 0.4445797 -0.5289718), wk = 0.0041152 k( 57) = ( 0.1111111 0.4445797 -0.4090187), wk = 0.0041152 k( 58) = ( 0.1111111 0.4445797 -0.2890656), wk = 0.0041152 k( 59) = ( 0.1111111 -0.4443099 0.1014675), wk = 0.0041152 k( 60) = ( 0.1111111 -0.4443099 0.2214206), wk = 0.0041152 k( 61) = ( 0.1111111 -0.4443099 0.3413737), wk = 0.0041152 k( 62) = ( 0.1111111 -0.4443099 -0.2583918), wk = 0.0041152 k( 63) = ( 0.1111111 -0.4443099 -0.1384387), wk = 0.0041152 k( 64) = ( 0.1111111 -0.4443099 -0.0184856), wk = 0.0041152 k( 65) = ( 0.1111111 -0.3331987 0.0676450), wk = 0.0041152 k( 66) = ( 0.1111111 -0.3331987 0.1875981), wk = 0.0041152 k( 67) = ( 0.1111111 -0.3331987 0.3075512), wk = 0.0041152 k( 68) = ( 0.1111111 -0.3331987 -0.2922143), wk = 0.0041152 k( 69) = ( 0.1111111 -0.3331987 -0.1722612), wk = 0.0041152 k( 70) = ( 0.1111111 -0.3331987 -0.0523081), wk = 0.0041152 k( 71) = ( 0.1111111 -0.2220875 0.0338225), wk = 0.0041152 k( 72) = ( 0.1111111 -0.2220875 0.1537756), wk = 0.0041152 k( 73) = ( 0.1111111 -0.2220875 0.2737287), wk = 0.0041152 k( 74) = ( 0.1111111 -0.2220875 -0.3260368), wk = 0.0041152 k( 75) = ( 0.1111111 -0.2220875 -0.2060837), wk = 0.0041152 k( 76) = ( 0.1111111 -0.2220875 -0.0861306), wk = 0.0041152 k( 77) = ( 0.1111111 -0.1109763 0.0000000), wk = 0.0041152 k( 78) = ( 0.1111111 -0.1109763 0.1199531), wk = 0.0041152 k( 79) = ( 0.1111111 -0.1109763 0.2399062), wk = 0.0041152 k( 80) = ( 0.1111111 -0.1109763 -0.3598593), wk = 0.0041152 k( 81) = ( 0.1111111 -0.1109763 -0.2399062), wk = 0.0041152 k( 82) = ( 0.1111111 -0.1109763 -0.1199531), wk = 0.0041152 k( 83) = ( 0.2222222 0.0002698 -0.0676450), wk = 0.0041152 k( 84) = ( 0.2222222 0.0002698 0.0523081), wk = 0.0041152 k( 85) = ( 0.2222222 0.0002698 0.1722612), wk = 0.0041152 k( 86) = ( 0.2222222 0.0002698 -0.4275043), wk = 0.0041152 k( 87) = ( 0.2222222 0.0002698 -0.3075512), wk = 0.0041152 k( 88) = ( 0.2222222 0.0002698 -0.1875981), wk = 0.0041152 k( 89) = ( 0.2222222 0.1113810 -0.1014675), wk = 0.0041152 k( 90) = ( 0.2222222 0.1113810 0.0184856), wk = 0.0041152 k( 91) = ( 0.2222222 0.1113810 0.1384387), wk = 0.0041152 k( 92) = ( 0.2222222 0.1113810 -0.4613268), wk = 0.0041152 k( 93) = ( 0.2222222 0.1113810 -0.3413737), wk = 0.0041152 k( 94) = ( 0.2222222 0.1113810 -0.2214206), wk = 0.0041152 k( 95) = ( 0.2222222 0.2224922 -0.1352900), wk = 0.0041152 k( 96) = ( 0.2222222 0.2224922 -0.0153369), wk = 0.0041152 k( 97) = ( 0.2222222 0.2224922 0.1046162), wk = 0.0041152 k( 98) = ( 0.2222222 0.2224922 -0.4951493), wk = 0.0041152 k( 99) = ( 0.2222222 0.2224922 -0.3751962), wk = 0.0041152 k( 100) = ( 0.2222222 0.2224922 -0.2552431), wk = 0.0041152 k( 101) = ( 0.2222222 0.3336034 -0.1691124), wk = 0.0041152 k( 102) = ( 0.2222222 0.3336034 -0.0491593), wk = 0.0041152 k( 103) = ( 0.2222222 0.3336034 0.0707938), wk = 0.0041152 k( 104) = ( 0.2222222 0.3336034 -0.5289718), wk = 0.0041152 k( 105) = ( 0.2222222 0.3336034 -0.4090187), wk = 0.0041152 k( 106) = ( 0.2222222 0.3336034 -0.2890656), wk = 0.0041152 k( 107) = ( 0.2222222 0.4447146 -0.2029349), wk = 0.0041152 k( 108) = ( 0.2222222 0.4447146 -0.0829818), wk = 0.0041152 k( 109) = ( 0.2222222 0.4447146 0.0369713), wk = 0.0041152 k( 110) = ( 0.2222222 0.4447146 -0.5627942), wk = 0.0041152 k( 111) = ( 0.2222222 0.4447146 -0.4428411), wk = 0.0041152 k( 112) = ( 0.2222222 0.4447146 -0.3228880), wk = 0.0041152 k( 113) = ( 0.2222222 -0.4441749 0.0676450), wk = 0.0041152 k( 114) = ( 0.2222222 -0.4441749 0.1875981), wk = 0.0041152 k( 115) = ( 0.2222222 -0.4441749 0.3075512), wk = 0.0041152 k( 116) = ( 0.2222222 -0.4441749 -0.2922143), wk = 0.0041152 k( 117) = ( 0.2222222 -0.4441749 -0.1722612), wk = 0.0041152 k( 118) = ( 0.2222222 -0.4441749 -0.0523081), wk = 0.0041152 k( 119) = ( 0.2222222 -0.3330637 0.0338225), wk = 0.0041152 k( 120) = ( 0.2222222 -0.3330637 0.1537756), wk = 0.0041152 k( 121) = ( 0.2222222 -0.3330637 0.2737287), wk = 0.0041152 k( 122) = ( 0.2222222 -0.3330637 -0.3260368), wk = 0.0041152 k( 123) = ( 0.2222222 -0.3330637 -0.2060837), wk = 0.0041152 k( 124) = ( 0.2222222 -0.3330637 -0.0861306), wk = 0.0041152 k( 125) = ( 0.2222222 -0.2219526 -0.0000000), wk = 0.0041152 k( 126) = ( 0.2222222 -0.2219526 0.1199531), wk = 0.0041152 k( 127) = ( 0.2222222 -0.2219526 0.2399062), wk = 0.0041152 k( 128) = ( 0.2222222 -0.2219526 -0.3598593), wk = 0.0041152 k( 129) = ( 0.2222222 -0.2219526 -0.2399062), wk = 0.0041152 k( 130) = ( 0.2222222 -0.2219526 -0.1199531), wk = 0.0041152 k( 131) = ( 0.2222222 -0.1108414 -0.0338225), wk = 0.0041152 k( 132) = ( 0.2222222 -0.1108414 0.0861306), wk = 0.0041152 k( 133) = ( 0.2222222 -0.1108414 0.2060837), wk = 0.0041152 k( 134) = ( 0.2222222 -0.1108414 -0.3936818), wk = 0.0041152 k( 135) = ( 0.2222222 -0.1108414 -0.2737287), wk = 0.0041152 k( 136) = ( 0.2222222 -0.1108414 -0.1537756), wk = 0.0041152 k( 137) = ( 0.3333333 0.0004048 -0.1014675), wk = 0.0041152 k( 138) = ( 0.3333333 0.0004048 0.0184856), wk = 0.0041152 k( 139) = ( 0.3333333 0.0004048 0.1384387), wk = 0.0041152 k( 140) = ( 0.3333333 0.0004048 -0.4613268), wk = 0.0041152 k( 141) = ( 0.3333333 0.0004048 -0.3413737), wk = 0.0041152 k( 142) = ( 0.3333333 0.0004048 -0.2214206), wk = 0.0041152 k( 143) = ( 0.3333333 0.1115159 -0.1352900), wk = 0.0041152 k( 144) = ( 0.3333333 0.1115159 -0.0153369), wk = 0.0041152 k( 145) = ( 0.3333333 0.1115159 0.1046162), wk = 0.0041152 k( 146) = ( 0.3333333 0.1115159 -0.4951493), wk = 0.0041152 k( 147) = ( 0.3333333 0.1115159 -0.3751962), wk = 0.0041152 k( 148) = ( 0.3333333 0.1115159 -0.2552431), wk = 0.0041152 k( 149) = ( 0.3333333 0.2226271 -0.1691124), wk = 0.0041152 k( 150) = ( 0.3333333 0.2226271 -0.0491593), wk = 0.0041152 k( 151) = ( 0.3333333 0.2226271 0.0707938), wk = 0.0041152 k( 152) = ( 0.3333333 0.2226271 -0.5289718), wk = 0.0041152 k( 153) = ( 0.3333333 0.2226271 -0.4090187), wk = 0.0041152 k( 154) = ( 0.3333333 0.2226271 -0.2890656), wk = 0.0041152 k( 155) = ( 0.3333333 0.3337383 -0.2029349), wk = 0.0041152 k( 156) = ( 0.3333333 0.3337383 -0.0829818), wk = 0.0041152 k( 157) = ( 0.3333333 0.3337383 0.0369713), wk = 0.0041152 k( 158) = ( 0.3333333 0.3337383 -0.5627942), wk = 0.0041152 k( 159) = ( 0.3333333 0.3337383 -0.4428411), wk = 0.0041152 k( 160) = ( 0.3333333 0.3337383 -0.3228880), wk = 0.0041152 k( 161) = ( 0.3333333 0.4448495 -0.2367574), wk = 0.0041152 k( 162) = ( 0.3333333 0.4448495 -0.1168043), wk = 0.0041152 k( 163) = ( 0.3333333 0.4448495 0.0031488), wk = 0.0041152 k( 164) = ( 0.3333333 0.4448495 -0.5966167), wk = 0.0041152 k( 165) = ( 0.3333333 0.4448495 -0.4766636), wk = 0.0041152 k( 166) = ( 0.3333333 0.4448495 -0.3567105), wk = 0.0041152 k( 167) = ( 0.3333333 -0.4440400 0.0338225), wk = 0.0041152 k( 168) = ( 0.3333333 -0.4440400 0.1537756), wk = 0.0041152 k( 169) = ( 0.3333333 -0.4440400 0.2737287), wk = 0.0041152 k( 170) = ( 0.3333333 -0.4440400 -0.3260368), wk = 0.0041152 k( 171) = ( 0.3333333 -0.4440400 -0.2060837), wk = 0.0041152 k( 172) = ( 0.3333333 -0.4440400 -0.0861306), wk = 0.0041152 k( 173) = ( 0.3333333 -0.3329288 -0.0000000), wk = 0.0041152 k( 174) = ( 0.3333333 -0.3329288 0.1199531), wk = 0.0041152 k( 175) = ( 0.3333333 -0.3329288 0.2399062), wk = 0.0041152 k( 176) = ( 0.3333333 -0.3329288 -0.3598593), wk = 0.0041152 k( 177) = ( 0.3333333 -0.3329288 -0.2399062), wk = 0.0041152 k( 178) = ( 0.3333333 -0.3329288 -0.1199531), wk = 0.0041152 k( 179) = ( 0.3333333 -0.2218176 -0.0338225), wk = 0.0041152 k( 180) = ( 0.3333333 -0.2218176 0.0861306), wk = 0.0041152 k( 181) = ( 0.3333333 -0.2218176 0.2060837), wk = 0.0041152 k( 182) = ( 0.3333333 -0.2218176 -0.3936818), wk = 0.0041152 k( 183) = ( 0.3333333 -0.2218176 -0.2737287), wk = 0.0041152 k( 184) = ( 0.3333333 -0.2218176 -0.1537756), wk = 0.0041152 k( 185) = ( 0.3333333 -0.1107064 -0.0676450), wk = 0.0041152 k( 186) = ( 0.3333333 -0.1107064 0.0523081), wk = 0.0041152 k( 187) = ( 0.3333333 -0.1107064 0.1722612), wk = 0.0041152 k( 188) = ( 0.3333333 -0.1107064 -0.4275043), wk = 0.0041152 k( 189) = ( 0.3333333 -0.1107064 -0.3075512), wk = 0.0041152 k( 190) = ( 0.3333333 -0.1107064 -0.1875981), wk = 0.0041152 k( 191) = ( 0.4444444 0.0005397 -0.1352900), wk = 0.0041152 k( 192) = ( 0.4444444 0.0005397 -0.0153369), wk = 0.0041152 k( 193) = ( 0.4444444 0.0005397 0.1046162), wk = 0.0041152 k( 194) = ( 0.4444444 0.0005397 -0.4951493), wk = 0.0041152 k( 195) = ( 0.4444444 0.0005397 -0.3751962), wk = 0.0041152 k( 196) = ( 0.4444444 0.0005397 -0.2552431), wk = 0.0041152 k( 197) = ( 0.4444444 0.1116509 -0.1691124), wk = 0.0041152 k( 198) = ( 0.4444444 0.1116509 -0.0491593), wk = 0.0041152 k( 199) = ( 0.4444444 0.1116509 0.0707938), wk = 0.0041152 k( 200) = ( 0.4444444 0.1116509 -0.5289718), wk = 0.0041152 k( 201) = ( 0.4444444 0.1116509 -0.4090187), wk = 0.0041152 k( 202) = ( 0.4444444 0.1116509 -0.2890656), wk = 0.0041152 k( 203) = ( 0.4444444 0.2227621 -0.2029349), wk = 0.0041152 k( 204) = ( 0.4444444 0.2227621 -0.0829818), wk = 0.0041152 k( 205) = ( 0.4444444 0.2227621 0.0369713), wk = 0.0041152 k( 206) = ( 0.4444444 0.2227621 -0.5627942), wk = 0.0041152 k( 207) = ( 0.4444444 0.2227621 -0.4428411), wk = 0.0041152 k( 208) = ( 0.4444444 0.2227621 -0.3228880), wk = 0.0041152 k( 209) = ( 0.4444444 0.3338732 -0.2367574), wk = 0.0041152 k( 210) = ( 0.4444444 0.3338732 -0.1168043), wk = 0.0041152 k( 211) = ( 0.4444444 0.3338732 0.0031488), wk = 0.0041152 k( 212) = ( 0.4444444 0.3338732 -0.5966167), wk = 0.0041152 k( 213) = ( 0.4444444 0.3338732 -0.4766636), wk = 0.0041152 k( 214) = ( 0.4444444 0.3338732 -0.3567105), wk = 0.0041152 k( 215) = ( 0.4444444 0.4449844 -0.2705799), wk = 0.0041152 k( 216) = ( 0.4444444 0.4449844 -0.1506268), wk = 0.0041152 k( 217) = ( 0.4444444 0.4449844 -0.0306737), wk = 0.0041152 k( 218) = ( 0.4444444 0.4449844 -0.6304392), wk = 0.0041152 k( 219) = ( 0.4444444 0.4449844 -0.5104861), wk = 0.0041152 k( 220) = ( 0.4444444 0.4449844 -0.3905330), wk = 0.0041152 k( 221) = ( 0.4444444 -0.4439051 -0.0000000), wk = 0.0041152 k( 222) = ( 0.4444444 -0.4439051 0.1199531), wk = 0.0041152 k( 223) = ( 0.4444444 -0.4439051 0.2399062), wk = 0.0041152 k( 224) = ( 0.4444444 -0.4439051 -0.3598593), wk = 0.0041152 k( 225) = ( 0.4444444 -0.4439051 -0.2399062), wk = 0.0041152 k( 226) = ( 0.4444444 -0.4439051 -0.1199531), wk = 0.0041152 k( 227) = ( 0.4444444 -0.3327939 -0.0338225), wk = 0.0041152 k( 228) = ( 0.4444444 -0.3327939 0.0861306), wk = 0.0041152 k( 229) = ( 0.4444444 -0.3327939 0.2060837), wk = 0.0041152 k( 230) = ( 0.4444444 -0.3327939 -0.3936818), wk = 0.0041152 k( 231) = ( 0.4444444 -0.3327939 -0.2737287), wk = 0.0041152 k( 232) = ( 0.4444444 -0.3327939 -0.1537756), wk = 0.0041152 k( 233) = ( 0.4444444 -0.2216827 -0.0676450), wk = 0.0041152 k( 234) = ( 0.4444444 -0.2216827 0.0523081), wk = 0.0041152 k( 235) = ( 0.4444444 -0.2216827 0.1722612), wk = 0.0041152 k( 236) = ( 0.4444444 -0.2216827 -0.4275043), wk = 0.0041152 k( 237) = ( 0.4444444 -0.2216827 -0.3075512), wk = 0.0041152 k( 238) = ( 0.4444444 -0.2216827 -0.1875981), wk = 0.0041152 k( 239) = ( 0.4444444 -0.1105715 -0.1014675), wk = 0.0041152 k( 240) = ( 0.4444444 -0.1105715 0.0184856), wk = 0.0041152 k( 241) = ( 0.4444444 -0.1105715 0.1384387), wk = 0.0041152 k( 242) = ( 0.4444444 -0.1105715 -0.4613268), wk = 0.0041152 k( 243) = ( 0.4444444 -0.1105715 -0.3413737), wk = 0.0041152 k( 244) = ( 0.4444444 -0.1105715 -0.2214206), wk = 0.0041152 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020576 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0041152 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0041152 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0020576 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0041152 k( 6) = ( 0.0000000 0.1111111 0.1666667), wk = 0.0041152 k( 7) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0041152 k( 8) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0041152 k( 9) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0041152 k( 10) = ( 0.0000000 0.1111111 -0.1666667), wk = 0.0041152 k( 11) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0041152 k( 12) = ( 0.0000000 0.2222222 0.1666667), wk = 0.0041152 k( 13) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0041152 k( 14) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0041152 k( 15) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0041152 k( 16) = ( 0.0000000 0.2222222 -0.1666667), wk = 0.0041152 k( 17) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0041152 k( 18) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0041152 k( 19) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0041152 k( 20) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0041152 k( 21) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0041152 k( 22) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0041152 k( 23) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0041152 k( 24) = ( 0.0000000 0.4444444 0.1666667), wk = 0.0041152 k( 25) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0041152 k( 26) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0041152 k( 27) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0041152 k( 28) = ( 0.0000000 0.4444444 -0.1666667), wk = 0.0041152 k( 29) = ( 0.1111111 0.0000000 -0.0000000), wk = 0.0041152 k( 30) = ( 0.1111111 0.0000000 0.1666667), wk = 0.0041152 k( 31) = ( 0.1111111 0.0000000 0.3333333), wk = 0.0041152 k( 32) = ( 0.1111111 0.0000000 -0.5000000), wk = 0.0041152 k( 33) = ( 0.1111111 0.0000000 -0.3333333), wk = 0.0041152 k( 34) = ( 0.1111111 0.0000000 -0.1666667), wk = 0.0041152 k( 35) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0041152 k( 36) = ( 0.1111111 0.1111111 0.1666667), wk = 0.0041152 k( 37) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0041152 k( 38) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0041152 k( 39) = ( 0.1111111 0.1111111 -0.3333333), wk = 0.0041152 k( 40) = ( 0.1111111 0.1111111 -0.1666667), wk = 0.0041152 k( 41) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0041152 k( 42) = ( 0.1111111 0.2222222 0.1666667), wk = 0.0041152 k( 43) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0041152 k( 44) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0041152 k( 45) = ( 0.1111111 0.2222222 -0.3333333), wk = 0.0041152 k( 46) = ( 0.1111111 0.2222222 -0.1666667), wk = 0.0041152 k( 47) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0041152 k( 48) = ( 0.1111111 0.3333333 0.1666667), wk = 0.0041152 k( 49) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0041152 k( 50) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0041152 k( 51) = ( 0.1111111 0.3333333 -0.3333333), wk = 0.0041152 k( 52) = ( 0.1111111 0.3333333 -0.1666667), wk = 0.0041152 k( 53) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0041152 k( 54) = ( 0.1111111 0.4444444 0.1666667), wk = 0.0041152 k( 55) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0041152 k( 56) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0041152 k( 57) = ( 0.1111111 0.4444444 -0.3333333), wk = 0.0041152 k( 58) = ( 0.1111111 0.4444444 -0.1666667), wk = 0.0041152 k( 59) = ( 0.1111111 -0.4444444 0.0000000), wk = 0.0041152 k( 60) = ( 0.1111111 -0.4444444 0.1666667), wk = 0.0041152 k( 61) = ( 0.1111111 -0.4444444 0.3333333), wk = 0.0041152 k( 62) = ( 0.1111111 -0.4444444 -0.5000000), wk = 0.0041152 k( 63) = ( 0.1111111 -0.4444444 -0.3333333), wk = 0.0041152 k( 64) = ( 0.1111111 -0.4444444 -0.1666667), wk = 0.0041152 k( 65) = ( 0.1111111 -0.3333333 -0.0000000), wk = 0.0041152 k( 66) = ( 0.1111111 -0.3333333 0.1666667), wk = 0.0041152 k( 67) = ( 0.1111111 -0.3333333 0.3333333), wk = 0.0041152 k( 68) = ( 0.1111111 -0.3333333 -0.5000000), wk = 0.0041152 k( 69) = ( 0.1111111 -0.3333333 -0.3333333), wk = 0.0041152 k( 70) = ( 0.1111111 -0.3333333 -0.1666667), wk = 0.0041152 k( 71) = ( 0.1111111 -0.2222222 0.0000000), wk = 0.0041152 k( 72) = ( 0.1111111 -0.2222222 0.1666667), wk = 0.0041152 k( 73) = ( 0.1111111 -0.2222222 0.3333333), wk = 0.0041152 k( 74) = ( 0.1111111 -0.2222222 -0.5000000), wk = 0.0041152 k( 75) = ( 0.1111111 -0.2222222 -0.3333333), wk = 0.0041152 k( 76) = ( 0.1111111 -0.2222222 -0.1666667), wk = 0.0041152 k( 77) = ( 0.1111111 -0.1111111 0.0000000), wk = 0.0041152 k( 78) = ( 0.1111111 -0.1111111 0.1666667), wk = 0.0041152 k( 79) = ( 0.1111111 -0.1111111 0.3333333), wk = 0.0041152 k( 80) = ( 0.1111111 -0.1111111 -0.5000000), wk = 0.0041152 k( 81) = ( 0.1111111 -0.1111111 -0.3333333), wk = 0.0041152 k( 82) = ( 0.1111111 -0.1111111 -0.1666667), wk = 0.0041152 k( 83) = ( 0.2222222 0.0000000 -0.0000000), wk = 0.0041152 k( 84) = ( 0.2222222 0.0000000 0.1666667), wk = 0.0041152 k( 85) = ( 0.2222222 0.0000000 0.3333333), wk = 0.0041152 k( 86) = ( 0.2222222 0.0000000 -0.5000000), wk = 0.0041152 k( 87) = ( 0.2222222 0.0000000 -0.3333333), wk = 0.0041152 k( 88) = ( 0.2222222 0.0000000 -0.1666667), wk = 0.0041152 k( 89) = ( 0.2222222 0.1111111 -0.0000000), wk = 0.0041152 k( 90) = ( 0.2222222 0.1111111 0.1666667), wk = 0.0041152 k( 91) = ( 0.2222222 0.1111111 0.3333333), wk = 0.0041152 k( 92) = ( 0.2222222 0.1111111 -0.5000000), wk = 0.0041152 k( 93) = ( 0.2222222 0.1111111 -0.3333333), wk = 0.0041152 k( 94) = ( 0.2222222 0.1111111 -0.1666667), wk = 0.0041152 k( 95) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0041152 k( 96) = ( 0.2222222 0.2222222 0.1666667), wk = 0.0041152 k( 97) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0041152 k( 98) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0041152 k( 99) = ( 0.2222222 0.2222222 -0.3333333), wk = 0.0041152 k( 100) = ( 0.2222222 0.2222222 -0.1666667), wk = 0.0041152 k( 101) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0041152 k( 102) = ( 0.2222222 0.3333333 0.1666667), wk = 0.0041152 k( 103) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0041152 k( 104) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0041152 k( 105) = ( 0.2222222 0.3333333 -0.3333333), wk = 0.0041152 k( 106) = ( 0.2222222 0.3333333 -0.1666667), wk = 0.0041152 k( 107) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0041152 k( 108) = ( 0.2222222 0.4444444 0.1666667), wk = 0.0041152 k( 109) = ( 0.2222222 0.4444444 0.3333333), wk = 0.0041152 k( 110) = ( 0.2222222 0.4444444 -0.5000000), wk = 0.0041152 k( 111) = ( 0.2222222 0.4444444 -0.3333333), wk = 0.0041152 k( 112) = ( 0.2222222 0.4444444 -0.1666667), wk = 0.0041152 k( 113) = ( 0.2222222 -0.4444444 0.0000000), wk = 0.0041152 k( 114) = ( 0.2222222 -0.4444444 0.1666667), wk = 0.0041152 k( 115) = ( 0.2222222 -0.4444444 0.3333333), wk = 0.0041152 k( 116) = ( 0.2222222 -0.4444444 -0.5000000), wk = 0.0041152 k( 117) = ( 0.2222222 -0.4444444 -0.3333333), wk = 0.0041152 k( 118) = ( 0.2222222 -0.4444444 -0.1666667), wk = 0.0041152 k( 119) = ( 0.2222222 -0.3333333 -0.0000000), wk = 0.0041152 k( 120) = ( 0.2222222 -0.3333333 0.1666667), wk = 0.0041152 k( 121) = ( 0.2222222 -0.3333333 0.3333333), wk = 0.0041152 k( 122) = ( 0.2222222 -0.3333333 -0.5000000), wk = 0.0041152 k( 123) = ( 0.2222222 -0.3333333 -0.3333333), wk = 0.0041152 k( 124) = ( 0.2222222 -0.3333333 -0.1666667), wk = 0.0041152 k( 125) = ( 0.2222222 -0.2222222 0.0000000), wk = 0.0041152 k( 126) = ( 0.2222222 -0.2222222 0.1666667), wk = 0.0041152 k( 127) = ( 0.2222222 -0.2222222 0.3333333), wk = 0.0041152 k( 128) = ( 0.2222222 -0.2222222 -0.5000000), wk = 0.0041152 k( 129) = ( 0.2222222 -0.2222222 -0.3333333), wk = 0.0041152 k( 130) = ( 0.2222222 -0.2222222 -0.1666667), wk = 0.0041152 k( 131) = ( 0.2222222 -0.1111111 0.0000000), wk = 0.0041152 k( 132) = ( 0.2222222 -0.1111111 0.1666667), wk = 0.0041152 k( 133) = ( 0.2222222 -0.1111111 0.3333333), wk = 0.0041152 k( 134) = ( 0.2222222 -0.1111111 -0.5000000), wk = 0.0041152 k( 135) = ( 0.2222222 -0.1111111 -0.3333333), wk = 0.0041152 k( 136) = ( 0.2222222 -0.1111111 -0.1666667), wk = 0.0041152 k( 137) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0041152 k( 138) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0041152 k( 139) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0041152 k( 140) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0041152 k( 141) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0041152 k( 142) = ( 0.3333333 0.0000000 -0.1666667), wk = 0.0041152 k( 143) = ( 0.3333333 0.1111111 0.0000000), wk = 0.0041152 k( 144) = ( 0.3333333 0.1111111 0.1666667), wk = 0.0041152 k( 145) = ( 0.3333333 0.1111111 0.3333333), wk = 0.0041152 k( 146) = ( 0.3333333 0.1111111 -0.5000000), wk = 0.0041152 k( 147) = ( 0.3333333 0.1111111 -0.3333333), wk = 0.0041152 k( 148) = ( 0.3333333 0.1111111 -0.1666667), wk = 0.0041152 k( 149) = ( 0.3333333 0.2222222 -0.0000000), wk = 0.0041152 k( 150) = ( 0.3333333 0.2222222 0.1666667), wk = 0.0041152 k( 151) = ( 0.3333333 0.2222222 0.3333333), wk = 0.0041152 k( 152) = ( 0.3333333 0.2222222 -0.5000000), wk = 0.0041152 k( 153) = ( 0.3333333 0.2222222 -0.3333333), wk = 0.0041152 k( 154) = ( 0.3333333 0.2222222 -0.1666667), wk = 0.0041152 k( 155) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0041152 k( 156) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0041152 k( 157) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0041152 k( 158) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0041152 k( 159) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0041152 k( 160) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0041152 k( 161) = ( 0.3333333 0.4444444 0.0000000), wk = 0.0041152 k( 162) = ( 0.3333333 0.4444444 0.1666667), wk = 0.0041152 k( 163) = ( 0.3333333 0.4444444 0.3333333), wk = 0.0041152 k( 164) = ( 0.3333333 0.4444444 -0.5000000), wk = 0.0041152 k( 165) = ( 0.3333333 0.4444444 -0.3333333), wk = 0.0041152 k( 166) = ( 0.3333333 0.4444444 -0.1666667), wk = 0.0041152 k( 167) = ( 0.3333333 -0.4444444 0.0000000), wk = 0.0041152 k( 168) = ( 0.3333333 -0.4444444 0.1666667), wk = 0.0041152 k( 169) = ( 0.3333333 -0.4444444 0.3333333), wk = 0.0041152 k( 170) = ( 0.3333333 -0.4444444 -0.5000000), wk = 0.0041152 k( 171) = ( 0.3333333 -0.4444444 -0.3333333), wk = 0.0041152 k( 172) = ( 0.3333333 -0.4444444 -0.1666667), wk = 0.0041152 k( 173) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0041152 k( 174) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0041152 k( 175) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0041152 k( 176) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0041152 k( 177) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0041152 k( 178) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0041152 k( 179) = ( 0.3333333 -0.2222222 0.0000000), wk = 0.0041152 k( 180) = ( 0.3333333 -0.2222222 0.1666667), wk = 0.0041152 k( 181) = ( 0.3333333 -0.2222222 0.3333333), wk = 0.0041152 k( 182) = ( 0.3333333 -0.2222222 -0.5000000), wk = 0.0041152 k( 183) = ( 0.3333333 -0.2222222 -0.3333333), wk = 0.0041152 k( 184) = ( 0.3333333 -0.2222222 -0.1666667), wk = 0.0041152 k( 185) = ( 0.3333333 -0.1111111 0.0000000), wk = 0.0041152 k( 186) = ( 0.3333333 -0.1111111 0.1666667), wk = 0.0041152 k( 187) = ( 0.3333333 -0.1111111 0.3333333), wk = 0.0041152 k( 188) = ( 0.3333333 -0.1111111 -0.5000000), wk = 0.0041152 k( 189) = ( 0.3333333 -0.1111111 -0.3333333), wk = 0.0041152 k( 190) = ( 0.3333333 -0.1111111 -0.1666667), wk = 0.0041152 k( 191) = ( 0.4444444 0.0000000 -0.0000000), wk = 0.0041152 k( 192) = ( 0.4444444 0.0000000 0.1666667), wk = 0.0041152 k( 193) = ( 0.4444444 0.0000000 0.3333333), wk = 0.0041152 k( 194) = ( 0.4444444 0.0000000 -0.5000000), wk = 0.0041152 k( 195) = ( 0.4444444 0.0000000 -0.3333333), wk = 0.0041152 k( 196) = ( 0.4444444 0.0000000 -0.1666667), wk = 0.0041152 k( 197) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0041152 k( 198) = ( 0.4444444 0.1111111 0.1666667), wk = 0.0041152 k( 199) = ( 0.4444444 0.1111111 0.3333333), wk = 0.0041152 k( 200) = ( 0.4444444 0.1111111 -0.5000000), wk = 0.0041152 k( 201) = ( 0.4444444 0.1111111 -0.3333333), wk = 0.0041152 k( 202) = ( 0.4444444 0.1111111 -0.1666667), wk = 0.0041152 k( 203) = ( 0.4444444 0.2222222 -0.0000000), wk = 0.0041152 k( 204) = ( 0.4444444 0.2222222 0.1666667), wk = 0.0041152 k( 205) = ( 0.4444444 0.2222222 0.3333333), wk = 0.0041152 k( 206) = ( 0.4444444 0.2222222 -0.5000000), wk = 0.0041152 k( 207) = ( 0.4444444 0.2222222 -0.3333333), wk = 0.0041152 k( 208) = ( 0.4444444 0.2222222 -0.1666667), wk = 0.0041152 k( 209) = ( 0.4444444 0.3333333 0.0000000), wk = 0.0041152 k( 210) = ( 0.4444444 0.3333333 0.1666667), wk = 0.0041152 k( 211) = ( 0.4444444 0.3333333 0.3333333), wk = 0.0041152 k( 212) = ( 0.4444444 0.3333333 -0.5000000), wk = 0.0041152 k( 213) = ( 0.4444444 0.3333333 -0.3333333), wk = 0.0041152 k( 214) = ( 0.4444444 0.3333333 -0.1666667), wk = 0.0041152 k( 215) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0041152 k( 216) = ( 0.4444444 0.4444444 0.1666667), wk = 0.0041152 k( 217) = ( 0.4444444 0.4444444 0.3333333), wk = 0.0041152 k( 218) = ( 0.4444444 0.4444444 -0.5000000), wk = 0.0041152 k( 219) = ( 0.4444444 0.4444444 -0.3333333), wk = 0.0041152 k( 220) = ( 0.4444444 0.4444444 -0.1666667), wk = 0.0041152 k( 221) = ( 0.4444444 -0.4444444 0.0000000), wk = 0.0041152 k( 222) = ( 0.4444444 -0.4444444 0.1666667), wk = 0.0041152 k( 223) = ( 0.4444444 -0.4444444 0.3333333), wk = 0.0041152 k( 224) = ( 0.4444444 -0.4444444 -0.5000000), wk = 0.0041152 k( 225) = ( 0.4444444 -0.4444444 -0.3333333), wk = 0.0041152 k( 226) = ( 0.4444444 -0.4444444 -0.1666667), wk = 0.0041152 k( 227) = ( 0.4444444 -0.3333333 0.0000000), wk = 0.0041152 k( 228) = ( 0.4444444 -0.3333333 0.1666667), wk = 0.0041152 k( 229) = ( 0.4444444 -0.3333333 0.3333333), wk = 0.0041152 k( 230) = ( 0.4444444 -0.3333333 -0.5000000), wk = 0.0041152 k( 231) = ( 0.4444444 -0.3333333 -0.3333333), wk = 0.0041152 k( 232) = ( 0.4444444 -0.3333333 -0.1666667), wk = 0.0041152 k( 233) = ( 0.4444444 -0.2222222 0.0000000), wk = 0.0041152 k( 234) = ( 0.4444444 -0.2222222 0.1666667), wk = 0.0041152 k( 235) = ( 0.4444444 -0.2222222 0.3333333), wk = 0.0041152 k( 236) = ( 0.4444444 -0.2222222 -0.5000000), wk = 0.0041152 k( 237) = ( 0.4444444 -0.2222222 -0.3333333), wk = 0.0041152 k( 238) = ( 0.4444444 -0.2222222 -0.1666667), wk = 0.0041152 k( 239) = ( 0.4444444 -0.1111111 -0.0000000), wk = 0.0041152 k( 240) = ( 0.4444444 -0.1111111 0.1666667), wk = 0.0041152 k( 241) = ( 0.4444444 -0.1111111 0.3333333), wk = 0.0041152 k( 242) = ( 0.4444444 -0.1111111 -0.5000000), wk = 0.0041152 k( 243) = ( 0.4444444 -0.1111111 -0.3333333), wk = 0.0041152 k( 244) = ( 0.4444444 -0.1111111 -0.1666667), wk = 0.0041152 Dense grid: 25531 G-vectors FFT dimensions: ( 36, 36, 50) Smooth grid: 11287 G-vectors FFT dimensions: ( 25, 25, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 84, 20) NL pseudopotentials 0.02 Mb ( 42, 28) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 708) G-vector shells 0.01 Mb ( 687) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 84, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.02 Mb ( 28, 2, 20) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 12.00000, renormalised to 12.00000 Starting wfc are 16 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 1.9 secs per-process dynamical memory: 11.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.76E-04, avg # of iterations = 3.0 total cpu time spent up to now is 14.4 secs total energy = -64.47091243 Ry Harris-Foulkes estimate = -64.49761515 Ry estimated scf accuracy < 0.04519479 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-04, avg # of iterations = 2.0 total cpu time spent up to now is 18.5 secs total energy = -64.47756297 Ry Harris-Foulkes estimate = -64.47764912 Ry estimated scf accuracy < 0.00106697 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-06, avg # of iterations = 3.7 total cpu time spent up to now is 25.5 secs total energy = -64.47920752 Ry Harris-Foulkes estimate = -64.47936152 Ry estimated scf accuracy < 0.00026704 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 3.0 total cpu time spent up to now is 30.7 secs total energy = -64.47926716 Ry Harris-Foulkes estimate = -64.47928248 Ry estimated scf accuracy < 0.00003416 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-07, avg # of iterations = 1.2 total cpu time spent up to now is 34.2 secs total energy = -64.47926913 Ry Harris-Foulkes estimate = -64.47927100 Ry estimated scf accuracy < 0.00000314 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-08, avg # of iterations = 3.0 total cpu time spent up to now is 40.5 secs total energy = -64.47927198 Ry Harris-Foulkes estimate = -64.47927247 Ry estimated scf accuracy < 0.00000100 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-09, avg # of iterations = 1.0 total cpu time spent up to now is 44.0 secs total energy = -64.47927198 Ry Harris-Foulkes estimate = -64.47927206 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 3.0 total cpu time spent up to now is 49.5 secs total energy = -64.47927208 Ry Harris-Foulkes estimate = -64.47927208 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-11, avg # of iterations = 1.1 total cpu time spent up to now is 53.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1407 PWs) bands (ev): -27.4442 -27.4442 -15.2493 -15.2493 -8.7468 -8.7468 -7.2607 -7.2607 -7.2366 -7.2366 -0.8653 -0.8653 -0.8348 -0.8348 5.3088 5.3088 8.7723 8.7723 10.1674 10.1674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1200 ( 1410 PWs) bands (ev): -27.4419 -27.4419 -15.2945 -15.2945 -8.6317 -8.6317 -7.2667 -7.2667 -7.2426 -7.2426 -0.8468 -0.8468 -0.8163 -0.8163 5.2075 5.2075 8.0688 8.0688 9.9378 9.9378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2399 ( 1403 PWs) bands (ev): -27.4374 -27.4374 -15.3821 -15.3821 -8.3991 -8.3991 -7.2786 -7.2786 -7.2546 -7.2546 -0.8097 -0.8097 -0.7792 -0.7792 5.0064 5.0064 6.9184 6.9184 10.1590 10.1590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3599 ( 1406 PWs) bands (ev): -27.4351 -27.4351 -15.4244 -15.4244 -8.2812 -8.2812 -7.2847 -7.2847 -7.2606 -7.2606 -0.7912 -0.7912 -0.7605 -0.7605 4.9001 4.9001 6.4706 6.4706 10.3098 10.3098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111-0.0338 ( 1407 PWs) bands (ev): -27.4309 -27.4309 -15.2343 -15.2343 -8.7176 -8.7176 -7.3832 -7.3832 -7.2356 -7.2356 -0.9650 -0.9650 -0.8347 -0.8347 5.5178 5.5178 8.7229 8.7229 10.3005 10.3005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.0861 ( 1400 PWs) bands (ev): -27.4297 -27.4297 -15.2567 -15.2567 -8.6635 -8.6635 -7.3809 -7.3809 -7.2386 -7.2386 -0.9685 -0.9685 -0.8257 -0.8257 5.4758 5.4758 8.4639 8.4639 10.0742 10.0742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.2061 ( 1411 PWs) bands (ev): -27.4256 -27.4256 -15.3375 -15.3375 -8.4497 -8.4497 -7.3940 -7.3940 -7.2496 -7.2496 -0.9430 -0.9430 -0.7919 -0.7919 5.2588 5.2588 7.4367 7.4367 10.0887 10.0887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111-0.3937 ( 1406 PWs) bands (ev): -27.4226 -27.4226 -15.3945 -15.3945 -8.2877 -8.2877 -7.4093 -7.4093 -7.2576 -7.2576 -0.9165 -0.9165 -0.7672 -0.7672 5.0972 5.0972 6.7923 6.7923 10.3302 10.3302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111-0.2737 ( 1407 PWs) bands (ev): -27.4238 -27.4238 -15.3736 -15.3736 -8.3433 -8.3433 -7.4115 -7.4115 -7.2545 -7.2545 -0.9128 -0.9128 -0.7764 -0.7764 5.1502 5.1502 6.9684 6.9684 10.3020 10.3020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111-0.1538 ( 1414 PWs) bands (ev): -27.4279 -27.4279 -15.2943 -15.2943 -8.5591 -8.5591 -7.3985 -7.3985 -7.2436 -7.2436 -0.9357 -0.9357 -0.8101 -0.8101 5.3494 5.3494 7.9074 7.9074 10.0662 10.0662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222-0.0676 ( 1403 PWs) bands (ev): -27.3970 -27.3970 -15.1957 -15.1957 -8.6429 -8.6429 -7.7072 -7.7072 -7.2055 -7.2055 -1.2435 -1.2435 -0.8017 -0.8017 6.0686 6.0686 8.6892 8.6892 10.6645 10.6645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7329 0.7329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.0523 ( 1402 PWs) bands (ev): -27.3969 -27.3969 -15.1977 -15.1977 -8.6480 -8.6480 -7.6913 -7.6913 -7.2059 -7.2059 -1.2665 -1.2665 -0.8007 -0.8007 6.1203 6.1203 8.6193 8.6193 10.7599 10.7599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9371 0.9371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.1723 ( 1401 PWs) bands (ev): -27.3937 -27.3937 -15.2595 -15.2595 -8.4822 -8.4822 -7.7047 -7.7047 -7.2143 -7.2143 -1.2638 -1.2638 -0.7750 -0.7750 5.8627 5.8627 8.2757 8.2757 10.1564 10.1564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9240 0.9240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222-0.4275 ( 1408 PWs) bands (ev): -27.3908 -27.3908 -15.3175 -15.3175 -8.3076 -8.3076 -7.7338 -7.7338 -7.2223 -7.2223 -1.2469 -1.2469 -0.7504 -0.7504 5.6347 5.6347 7.6626 7.6626 10.3645 10.3645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7786 0.7786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222-0.3076 ( 1406 PWs) bands (ev): -27.3909 -27.3909 -15.3156 -15.3156 -8.3014 -8.3014 -7.7496 -7.7496 -7.2218 -7.2218 -1.2280 -1.2280 -0.7515 -0.7515 5.6356 5.6356 7.5851 7.5851 10.5050 10.5050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4674 0.4674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222-0.1876 ( 1415 PWs) bands (ev): -27.3941 -27.3941 -15.2557 -15.2557 -8.4711 -8.4711 -7.7362 -7.7362 -7.2135 -7.2135 -1.2217 -1.2217 -0.7772 -0.7772 5.8147 5.8147 8.1950 8.1950 10.3288 10.3288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3552 0.3552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.1015 ( 1422 PWs) bands (ev): -27.3581 -27.3581 -15.1507 -15.1507 -8.5541 -8.5541 -8.0584 -8.0584 -7.1703 -7.1703 -1.5510 -1.5510 -0.7627 -0.7627 6.7658 6.7658 8.8412 8.8412 11.1335 11.1335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.0185 ( 1417 PWs) bands (ev): -27.3584 -27.3584 -15.1444 -15.1444 -8.6012 -8.6012 -8.0177 -8.0177 -7.1697 -7.1697 -1.5830 -1.5830 -0.7650 -0.7650 7.0386 7.0386 8.4183 8.4183 11.8904 11.8904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.1384 ( 1405 PWs) bands (ev): -27.3564 -27.3564 -15.1835 -15.1835 -8.4996 -8.4996 -8.0204 -8.0204 -7.1751 -7.1751 -1.5997 -1.5997 -0.7486 -0.7486 6.6964 6.6964 8.7641 8.7641 10.7390 10.7390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.4613 ( 1408 PWs) bands (ev): -27.3541 -27.3541 -15.2278 -15.2278 -8.3510 -8.3510 -8.0598 -8.0598 -7.1811 -7.1811 -1.5957 -1.5957 -0.7300 -0.7300 6.3775 6.3775 8.8442 8.8442 10.3129 10.3129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.3414 ( 1416 PWs) bands (ev): -27.3539 -27.3539 -15.2338 -15.2338 -8.3010 -8.3010 -8.0996 -8.0996 -7.1818 -7.1818 -1.5760 -1.5760 -0.7279 -0.7279 6.3582 6.3582 8.5740 8.5740 10.7206 10.7206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.2214 ( 1413 PWs) bands (ev): -27.3559 -27.3559 -15.1958 -15.1958 -8.4014 -8.4014 -8.1019 -8.1019 -7.1763 -7.1763 -1.5476 -1.5476 -0.7442 -0.7442 6.4728 6.4728 8.8774 8.8774 10.6571 10.6571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444-0.1353 ( 1421 PWs) bands (ev): -27.3325 -27.3325 -15.1207 -15.1207 -8.4830 -8.4830 -8.2899 -8.2899 -7.1471 -7.1471 -1.7460 -1.7460 -0.7370 -0.7370 7.2788 7.2788 9.3785 9.3785 10.4674 10.4674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444-0.0153 ( 1420 PWs) bands (ev): -27.3323 -27.3323 -15.1223 -15.1223 -8.5402 -8.5402 -8.2204 -8.2204 -7.1475 -7.1475 -1.7755 -1.7755 -0.7361 -0.7361 7.7881 7.7881 8.3280 8.3280 11.5073 11.5073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444 0.1046 ( 1411 PWs) bands (ev): -27.3311 -27.3311 -15.1461 -15.1461 -8.5042 -8.5042 -8.1912 -8.1912 -7.1510 -7.1510 -1.8056 -1.8056 -0.7258 -0.7258 7.4324 7.4324 8.7258 8.7258 11.3139 11.3140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444-0.4951 ( 1409 PWs) bands (ev): -27.3299 -27.3299 -15.1680 -15.1680 -8.4335 -8.4335 -8.2074 -8.2074 -7.1540 -7.1540 -1.8113 -1.8113 -0.7166 -0.7166 7.0511 7.0511 9.7753 9.7753 10.0625 10.0625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444-0.3752 ( 1409 PWs) bands (ev): -27.3301 -27.3301 -15.1662 -15.1662 -8.4266 -8.4266 -8.2217 -8.2217 -7.1536 -7.1536 -1.7977 -1.7977 -0.7177 -0.7177 7.1446 7.1446 9.1715 9.1715 10.6978 10.6978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444-0.2552 ( 1417 PWs) bands (ev): -27.3314 -27.3314 -15.1428 -15.1428 -8.4335 -8.4335 -8.2817 -8.2817 -7.1501 -7.1501 -1.7624 -1.7624 -0.7279 -0.7279 7.2034 7.2034 9.2956 9.2956 10.5408 10.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0001-0.0338 ( 1407 PWs) bands (ev): -27.4309 -27.4309 -15.2343 -15.2343 -8.7176 -8.7176 -7.3832 -7.3832 -7.2356 -7.2356 -0.9650 -0.9650 -0.8347 -0.8347 5.5178 5.5178 8.7229 8.7229 10.3005 10.3005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0001 0.0861 ( 1400 PWs) bands (ev): -27.4297 -27.4297 -15.2567 -15.2567 -8.6635 -8.6635 -7.3809 -7.3809 -7.2386 -7.2386 -0.9685 -0.9685 -0.8257 -0.8257 5.4758 5.4758 8.4639 8.4639 10.0742 10.0742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0001 0.2061 ( 1411 PWs) bands (ev): -27.4256 -27.4256 -15.3375 -15.3375 -8.4497 -8.4497 -7.3940 -7.3940 -7.2496 -7.2496 -0.9430 -0.9430 -0.7919 -0.7919 5.2588 5.2588 7.4367 7.4367 10.0887 10.0887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0001-0.3937 ( 1406 PWs) bands (ev): -27.4226 -27.4226 -15.3945 -15.3945 -8.2877 -8.2877 -7.4093 -7.4093 -7.2576 -7.2576 -0.9165 -0.9165 -0.7672 -0.7672 5.0972 5.0972 6.7923 6.7923 10.3302 10.3302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0001-0.2737 ( 1407 PWs) bands (ev): -27.4238 -27.4238 -15.3736 -15.3736 -8.3433 -8.3433 -7.4115 -7.4115 -7.2545 -7.2545 -0.9128 -0.9128 -0.7764 -0.7764 5.1502 5.1502 6.9684 6.9684 10.3020 10.3020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0001-0.1538 ( 1414 PWs) bands (ev): -27.4279 -27.4279 -15.2943 -15.2943 -8.5591 -8.5591 -7.3985 -7.3985 -7.2436 -7.2436 -0.9358 -0.9358 -0.8101 -0.8101 5.3494 5.3494 7.9074 7.9074 10.0662 10.0662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1112-0.0676 ( 1403 PWs) bands (ev): -27.4175 -27.4175 -15.2243 -15.2243 -8.6738 -8.6738 -7.3828 -7.3828 -7.3593 -7.3593 -0.9625 -0.9625 -0.9251 -0.9251 5.6864 5.6864 8.6573 8.6573 10.3242 10.3242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1112 0.0523 ( 1409 PWs) bands (ev): -27.4174 -27.4174 -15.2247 -15.2247 -8.6794 -8.6794 -7.3768 -7.3768 -7.3533 -7.3533 -0.9701 -0.9701 -0.9396 -0.9396 5.7275 5.7275 8.6435 8.6435 10.4037 10.4037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1112 0.1723 ( 1416 PWs) bands (ev): -27.4139 -27.4139 -15.2939 -15.2939 -8.4986 -8.4986 -7.3864 -7.3864 -7.3627 -7.3627 -0.9545 -0.9545 -0.9166 -0.9166 5.5187 5.5187 7.9299 7.9299 10.0538 10.0538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1112-0.4275 ( 1409 PWs) bands (ev): -27.4105 -27.4105 -15.3604 -15.3604 -8.3088 -8.3088 -7.4023 -7.4023 -7.3780 -7.3780 -0.9418 -0.9418 -0.8740 -0.8740 5.3030 5.3030 7.1683 7.1683 10.3045 10.3045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1112-0.3076 ( 1408 PWs) bands (ev): -27.4105 -27.4105 -15.3600 -15.3600 -8.3025 -8.3025 -7.4082 -7.4082 -7.3838 -7.3838 -0.9405 -0.9405 -0.8558 -0.8558 5.2971 5.2971 7.0912 7.0912 10.4107 10.4107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1112-0.1876 ( 1401 PWs) bands (ev): -27.4140 -27.4140 -15.2931 -15.2931 -8.4867 -8.4867 -7.3985 -7.3985 -7.3745 -7.3745 -0.9469 -0.9469 -0.8824 -0.8824 5.4714 5.4714 7.8030 7.8030 10.2128 10.2128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2224-0.1015 ( 1406 PWs) bands (ev): -27.3838 -27.3838 -15.1876 -15.1876 -8.5907 -8.5907 -7.6965 -7.6965 -7.3371 -7.3371 -1.2208 -1.2208 -0.9020 -0.9020 6.1665 6.1665 8.7182 8.7182 10.6026 10.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3412 0.3412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2224 0.0185 ( 1405 PWs) bands (ev): -27.3845 -27.3845 -15.1721 -15.1721 -8.6454 -8.6454 -7.6762 -7.6762 -7.3296 -7.3296 -1.2440 -1.2440 -0.9174 -0.9174 6.3301 6.3301 8.6376 8.6376 11.1658 11.1658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7397 0.7397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2224 0.1384 ( 1408 PWs) bands (ev): -27.3821 -27.3821 -15.2208 -15.2208 -8.5191 -8.5191 -7.6822 -7.6822 -7.3350 -7.3350 -1.2472 -1.2472 -0.9057 -0.9057 6.1211 6.1211 8.5387 8.5387 10.3290 10.3290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7824 0.7824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2224-0.4613 ( 1414 PWs) bands (ev): -27.3789 -27.3789 -15.2829 -15.2829 -8.3348 -8.3348 -7.7084 -7.7084 -7.3479 -7.3479 -1.2365 -1.2365 -0.8775 -0.8775 5.8353 5.8353 8.0321 8.0321 10.3114 10.3114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6211 0.6211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2224-0.3414 ( 1411 PWs) bands (ev): -27.3782 -27.3782 -15.2974 -15.2974 -8.2772 -8.2772 -7.7287 -7.7287 -7.3554 -7.3554 -1.2254 -1.2254 -0.8583 -0.8583 5.7749 5.7749 7.7511 7.7511 10.5628 10.5628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4192 0.4192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2224-0.2214 ( 1405 PWs) bands (ev): -27.3807 -27.3807 -15.2507 -15.2507 -8.4071 -8.4071 -7.7226 -7.7226 -7.3500 -7.3500 -1.2123 -1.2123 -0.8713 -0.8713 5.9086 5.9086 8.1649 8.1649 10.4677 10.4677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2162 0.2162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3335-0.1353 ( 1416 PWs) bands (ev): -27.3454 -27.3454 -15.1404 -15.1404 -8.5000 -8.5000 -8.0512 -8.0512 -7.2967 -7.2967 -1.5261 -1.5261 -0.8607 -0.8607 6.7830 6.7830 9.0316 9.0316 10.9552 10.9552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3335-0.0153 ( 1419 PWs) bands (ev): -27.3462 -27.3462 -15.1229 -15.1229 -8.5812 -8.5812 -8.0073 -8.0073 -7.2905 -7.2905 -1.5519 -1.5519 -0.8731 -0.8731 7.1521 7.1521 8.4989 8.4989 12.1107 12.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3335 0.1046 ( 1401 PWs) bands (ev): -27.3447 -27.3447 -15.1515 -15.1515 -8.5157 -8.5157 -7.9986 -7.9986 -7.2930 -7.2930 -1.5731 -1.5731 -0.8670 -0.8670 6.9608 6.9608 8.6619 8.6619 11.2259 11.2259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3335-0.4951 ( 1402 PWs) bands (ev): -27.3424 -27.3424 -15.1967 -15.1967 -8.3698 -8.3698 -8.0313 -8.0313 -7.3019 -7.3019 -1.5735 -1.5735 -0.8495 -0.8495 6.5606 6.5606 9.0620 9.0620 10.3531 10.3531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3335-0.3752 ( 1411 PWs) bands (ev): -27.3416 -27.3416 -15.2135 -15.2135 -8.2868 -8.2868 -8.0729 -8.0729 -7.3081 -7.3081 -1.5631 -1.5631 -0.8346 -0.8346 6.4759 6.4759 8.7365 8.7365 10.6914 10.6914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3335-0.2552 ( 1416 PWs) bands (ev): -27.3431 -27.3431 -15.1858 -15.1858 -8.3502 -8.3502 -8.0857 -8.0857 -7.3055 -7.3055 -1.5368 -1.5368 -0.8397 -0.8397 6.5573 6.5573 8.8630 8.8630 10.7996 10.7996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4446-0.1691 ( 1417 PWs) bands (ev): -27.3203 -27.3203 -15.1053 -15.1053 -8.4357 -8.4357 -8.2865 -8.2865 -7.2683 -7.2683 -1.7224 -1.7224 -0.8366 -0.8366 7.3052 7.3052 9.6169 9.6169 10.3752 10.3752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4446-0.0492 ( 1414 PWs) bands (ev): -27.3205 -27.3205 -15.1005 -15.1005 -8.5063 -8.5063 -8.2231 -8.2231 -7.2656 -7.2656 -1.7405 -1.7405 -0.8415 -0.8415 7.6688 7.6688 8.6964 8.6964 11.3525 11.3525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4446 0.0708 ( 1410 PWs) bands (ev): -27.3195 -27.3195 -15.1195 -15.1195 -8.4941 -8.4941 -8.1809 -8.1809 -7.2680 -7.2680 -1.7737 -1.7737 -0.8351 -0.8351 7.7086 7.7086 8.5189 8.5189 11.6863 11.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4446-0.5290 ( 1404 PWs) bands (ev): -27.3182 -27.3182 -15.1429 -15.1429 -8.4212 -8.4212 -8.1931 -8.1931 -7.2730 -7.2730 -1.7835 -1.7835 -0.8265 -0.8265 7.1919 7.1919 9.5719 9.5719 10.4439 10.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4446-0.4090 ( 1407 PWs) bands (ev): -27.3180 -27.3180 -15.1474 -15.1474 -8.3952 -8.3952 -8.2084 -8.2084 -7.2757 -7.2757 -1.7771 -1.7771 -0.8208 -0.8208 7.1901 7.1901 9.3737 9.3737 10.6357 10.6357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4446-0.2891 ( 1412 PWs) bands (ev): -27.3191 -27.3191 -15.1287 -15.1287 -8.4036 -8.4036 -8.2537 -8.2537 -7.2733 -7.2733 -1.7492 -1.7492 -0.8244 -0.8244 7.3079 7.3079 9.1602 9.1602 10.9455 10.9455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4443 0.1015 ( 1413 PWs) bands (ev): -27.3206 -27.3206 -15.0995 -15.0995 -8.4781 -8.4781 -8.2578 -8.2578 -7.2656 -7.2656 -1.7262 -1.7262 -0.8417 -0.8417 7.4584 7.4584 9.1427 9.1427 10.8688 10.8688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4443 0.2214 ( 1413 PWs) bands (ev): -27.3197 -27.3197 -15.1163 -15.1163 -8.4089 -8.4089 -8.2856 -8.2856 -7.2671 -7.2671 -1.7294 -1.7294 -0.8379 -0.8379 7.2810 7.2810 9.5038 9.5038 10.4983 10.4983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4443 0.3414 ( 1405 PWs) bands (ev): -27.3184 -27.3184 -15.1408 -15.1408 -8.4007 -8.4007 -8.2239 -8.2239 -7.2720 -7.2720 -1.7653 -1.7653 -0.8252 -0.8252 7.2802 7.2802 9.1104 9.1104 11.0948 11.0948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4443-0.2584 ( 1403 PWs) bands (ev): -27.3180 -27.3180 -15.1486 -15.1486 -8.3978 -8.3978 -8.2017 -8.2017 -7.2754 -7.2754 -1.7835 -1.7835 -0.8202 -0.8202 7.1371 7.1371 9.7505 9.7505 10.1928 10.1928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4443-0.1384 ( 1407 PWs) bands (ev): -27.3188 -27.3188 -15.1320 -15.1320 -8.4577 -8.4577 -8.1825 -8.1825 -7.2739 -7.2739 -1.7815 -1.7815 -0.8252 -0.8252 7.3520 7.3520 9.1033 9.1033 11.0062 11.0062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4443-0.0185 ( 1414 PWs) bands (ev): -27.3201 -27.3201 -15.1073 -15.1073 -8.5125 -8.5125 -8.1941 -8.1941 -7.2690 -7.2690 -1.7599 -1.7599 -0.8342 -0.8342 7.9963 7.9963 8.2122 8.2122 11.8695 11.8696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3332 0.0676 ( 1418 PWs) bands (ev): -27.3461 -27.3461 -15.1258 -15.1258 -8.5593 -8.5593 -8.0268 -8.0268 -7.2900 -7.2900 -1.5359 -1.5359 -0.8739 -0.8739 7.0137 7.0137 8.7084 8.7084 11.6060 11.6061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3332 0.1876 ( 1417 PWs) bands (ev): -27.3443 -27.3443 -15.1628 -15.1628 -8.4274 -8.4274 -8.0725 -8.0725 -7.2943 -7.2943 -1.5228 -1.5228 -0.8640 -0.8640 6.6585 6.6585 9.0709 9.0709 10.7022 10.7022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3332 0.3076 ( 1409 PWs) bands (ev): -27.3421 -27.3421 -15.2049 -15.2049 -8.3013 -8.3013 -8.0852 -8.0852 -7.3034 -7.3034 -1.5491 -1.5491 -0.8417 -0.8417 6.5065 6.5065 8.7387 8.7387 10.8053 10.8053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3332-0.2922 ( 1403 PWs) bands (ev): -27.3418 -27.3418 -15.2108 -15.2108 -8.3107 -8.3107 -8.0529 -8.0529 -7.3080 -7.3080 -1.5725 -1.5725 -0.8332 -0.8332 6.4776 6.4776 8.8587 8.8587 10.4894 10.4894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3332-0.1723 ( 1408 PWs) bands (ev): -27.3436 -27.3436 -15.1748 -15.1748 -8.4411 -8.4411 -8.0111 -8.0111 -7.3037 -7.3037 -1.5767 -1.5767 -0.8460 -0.8460 6.6975 6.6975 8.9781 8.9781 10.5862 10.5862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3332-0.0523 ( 1414 PWs) bands (ev): -27.3458 -27.3458 -15.1319 -15.1319 -8.5647 -8.5647 -7.9967 -7.9967 -7.2947 -7.2947 -1.5661 -1.5661 -0.8646 -0.8646 7.1259 7.1259 8.4867 8.4867 11.7913 11.7913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2221 0.0338 ( 1411 PWs) bands (ev): -27.3847 -27.3847 -15.1710 -15.1710 -8.6434 -8.6434 -7.6837 -7.6837 -7.3294 -7.3294 -1.2326 -1.2326 -0.9174 -0.9174 6.3030 6.3030 8.6791 8.6791 11.0856 11.0856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5522 0.5522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2221 0.1538 ( 1413 PWs) bands (ev): -27.3824 -27.3824 -15.2172 -15.2172 -8.5097 -8.5097 -7.7105 -7.7105 -7.3339 -7.3339 -1.2086 -1.2086 -0.9067 -0.9067 6.0548 6.0548 8.5406 8.5406 10.3782 10.3782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1736 0.1736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2221 0.2737 ( 1410 PWs) bands (ev): -27.3791 -27.3791 -15.2806 -15.2806 -8.3267 -8.3267 -7.7289 -7.7289 -7.3467 -7.3467 -1.2142 -1.2142 -0.8751 -0.8751 5.8264 5.8264 7.9213 7.9213 10.4896 10.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2413 0.2413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2221-0.3260 ( 1406 PWs) bands (ev): -27.3781 -27.3781 -15.2986 -15.2986 -8.2798 -8.2798 -7.7206 -7.7206 -7.3550 -7.3550 -1.2340 -1.2340 -0.8578 -0.8578 5.7714 5.7714 7.7839 7.7839 10.4915 10.4915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5769 0.5769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2221-0.2061 ( 1410 PWs) bands (ev): -27.3805 -27.3805 -15.2543 -15.2543 -8.4172 -8.4172 -7.6938 -7.6938 -7.3505 -7.3505 -1.2454 -1.2454 -0.8728 -0.8728 5.9369 5.9369 8.2695 8.2695 10.2646 10.2646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7586 0.7586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2221-0.0861 ( 1404 PWs) bands (ev): -27.3837 -27.3837 -15.1901 -15.1901 -8.5977 -8.5977 -7.6753 -7.6753 -7.3377 -7.3377 -1.2496 -1.2496 -0.9010 -0.9010 6.2346 6.2346 8.6379 8.6379 10.6758 10.6758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8112 0.8112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1110 0.0000 ( 1413 PWs) bands (ev): -27.4180 -27.4180 -15.2135 -15.2135 -8.7051 -8.7051 -7.3778 -7.3778 -7.3542 -7.3542 -0.9680 -0.9680 -0.9383 -0.9383 5.7433 5.7433 8.7331 8.7331 10.5852 10.5852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1110 0.1200 ( 1408 PWs) bands (ev): -27.4160 -27.4160 -15.2539 -15.2539 -8.5993 -8.5993 -7.3861 -7.3861 -7.3602 -7.3602 -0.9590 -0.9590 -0.9184 -0.9184 5.6137 5.6137 8.3436 8.3436 10.1212 10.1212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1110 0.2399 ( 1401 PWs) bands (ev): -27.4120 -27.4120 -15.3324 -15.3324 -8.3850 -8.3850 -7.4004 -7.4004 -7.3747 -7.3747 -0.9460 -0.9460 -0.8777 -0.8777 5.3792 5.3792 7.4223 7.4223 10.2465 10.2465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1110-0.3599 ( 1394 PWs) bands (ev): -27.4099 -27.4099 -15.3705 -15.3705 -8.2762 -8.2762 -7.4064 -7.4064 -7.3831 -7.3831 -0.9427 -0.9427 -0.8564 -0.8564 5.2697 5.2697 7.0227 7.0227 10.4012 10.4012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1110-0.2399 ( 1401 PWs) bands (ev): -27.4120 -27.4120 -15.3324 -15.3324 -8.3850 -8.3850 -7.4004 -7.4004 -7.3747 -7.3747 -0.9460 -0.9460 -0.8777 -0.8777 5.3792 5.3792 7.4223 7.4223 10.2465 10.2465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1110-0.1200 ( 1408 PWs) bands (ev): -27.4160 -27.4160 -15.2539 -15.2539 -8.5993 -8.5993 -7.3861 -7.3861 -7.3602 -7.3602 -0.9590 -0.9590 -0.9184 -0.9184 5.6137 5.6137 8.3436 8.3436 10.1212 10.1212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0003-0.0676 ( 1403 PWs) bands (ev): -27.3970 -27.3970 -15.1957 -15.1957 -8.6429 -8.6429 -7.7072 -7.7072 -7.2055 -7.2055 -1.2435 -1.2435 -0.8017 -0.8017 6.0686 6.0686 8.6892 8.6892 10.6645 10.6645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7329 0.7329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0003 0.0523 ( 1402 PWs) bands (ev): -27.3969 -27.3969 -15.1977 -15.1977 -8.6480 -8.6480 -7.6913 -7.6913 -7.2059 -7.2059 -1.2665 -1.2665 -0.8007 -0.8007 6.1203 6.1203 8.6193 8.6193 10.7599 10.7599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9371 0.9371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0003 0.1723 ( 1401 PWs) bands (ev): -27.3937 -27.3937 -15.2595 -15.2595 -8.4822 -8.4822 -7.7047 -7.7047 -7.2143 -7.2143 -1.2638 -1.2638 -0.7750 -0.7750 5.8627 5.8627 8.2757 8.2757 10.1564 10.1564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9240 0.9240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0003-0.4275 ( 1408 PWs) bands (ev): -27.3908 -27.3908 -15.3175 -15.3175 -8.3076 -8.3076 -7.7338 -7.7338 -7.2223 -7.2223 -1.2469 -1.2469 -0.7504 -0.7504 5.6347 5.6347 7.6626 7.6626 10.3645 10.3645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7786 0.7786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0003-0.3076 ( 1406 PWs) bands (ev): -27.3909 -27.3909 -15.3156 -15.3156 -8.3014 -8.3014 -7.7496 -7.7496 -7.2218 -7.2218 -1.2280 -1.2280 -0.7515 -0.7515 5.6356 5.6356 7.5851 7.5851 10.5050 10.5050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4675 0.4675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0003-0.1876 ( 1415 PWs) bands (ev): -27.3941 -27.3941 -15.2557 -15.2557 -8.4711 -8.4711 -7.7362 -7.7362 -7.2135 -7.2135 -1.2217 -1.2217 -0.7772 -0.7772 5.8147 5.8147 8.1950 8.1950 10.3288 10.3288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3552 0.3552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1114-0.1015 ( 1406 PWs) bands (ev): -27.3838 -27.3838 -15.1876 -15.1876 -8.5907 -8.5907 -7.6965 -7.6965 -7.3371 -7.3371 -1.2208 -1.2208 -0.9020 -0.9020 6.1665 6.1665 8.7182 8.7182 10.6026 10.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3412 0.3412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1114 0.0185 ( 1405 PWs) bands (ev): -27.3845 -27.3845 -15.1721 -15.1721 -8.6454 -8.6454 -7.6762 -7.6762 -7.3296 -7.3296 -1.2440 -1.2440 -0.9174 -0.9174 6.3301 6.3301 8.6376 8.6376 11.1658 11.1658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7397 0.7397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1114 0.1384 ( 1408 PWs) bands (ev): -27.3821 -27.3821 -15.2208 -15.2208 -8.5191 -8.5191 -7.6822 -7.6822 -7.3350 -7.3350 -1.2472 -1.2472 -0.9057 -0.9057 6.1211 6.1211 8.5387 8.5387 10.3290 10.3290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7825 0.7825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1114-0.4613 ( 1414 PWs) bands (ev): -27.3789 -27.3789 -15.2829 -15.2829 -8.3348 -8.3348 -7.7084 -7.7084 -7.3479 -7.3479 -1.2365 -1.2365 -0.8775 -0.8775 5.8353 5.8353 8.0321 8.0321 10.3114 10.3114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6211 0.6211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1114-0.3414 ( 1411 PWs) bands (ev): -27.3782 -27.3782 -15.2974 -15.2974 -8.2772 -8.2772 -7.7287 -7.7287 -7.3554 -7.3554 -1.2254 -1.2254 -0.8583 -0.8583 5.7749 5.7749 7.7511 7.7511 10.5628 10.5628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4192 0.4192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1114-0.2214 ( 1405 PWs) bands (ev): -27.3807 -27.3807 -15.2507 -15.2507 -8.4071 -8.4071 -7.7226 -7.7226 -7.3500 -7.3500 -1.2123 -1.2123 -0.8713 -0.8713 5.9086 5.9086 8.1649 8.1649 10.4677 10.4677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2162 0.2162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2225-0.1353 ( 1402 PWs) bands (ev): -27.3511 -27.3511 -15.1498 -15.1498 -8.5058 -8.5058 -7.6724 -7.6724 -7.6392 -7.6392 -1.2132 -1.2132 -1.1281 -1.1281 6.5260 6.5260 8.9009 8.9009 10.7953 10.7953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2276 0.2276 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2225-0.0153 ( 1392 PWs) bands (ev): -27.3522 -27.3522 -15.1248 -15.1248 -8.5933 -8.5933 -7.6530 -7.6530 -7.6190 -7.6190 -1.2059 -1.2059 -1.1763 -1.1763 6.8158 6.8158 8.6439 8.6439 11.7297 11.7297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1469 0.1469 0.0192 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2225 0.1046 ( 1413 PWs) bands (ev): -27.3507 -27.3507 -15.1554 -15.1554 -8.5184 -8.5184 -7.6517 -7.6517 -7.6196 -7.6196 -1.2122 -1.2122 -1.1834 -1.1834 6.6787 6.6787 8.6964 8.6964 10.9893 10.9893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2159 0.2159 0.0319 0.0319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2225-0.4951 ( 1405 PWs) bands (ev): -27.3479 -27.3479 -15.2097 -15.2097 -8.3535 -8.3535 -7.6700 -7.6700 -7.6407 -7.6407 -1.2348 -1.2348 -1.1385 -1.1385 6.3253 6.3253 8.7222 8.7222 10.3792 10.3792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5906 0.5906 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2225-0.3752 ( 1416 PWs) bands (ev): -27.3468 -27.3468 -15.2336 -15.2336 -8.2622 -8.2622 -7.6893 -7.6893 -7.6610 -7.6610 -1.2671 -1.2671 -1.0751 -1.0751 6.2093 6.2093 8.3447 8.3447 10.6603 10.6603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9396 0.9396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2225-0.2552 ( 1421 PWs) bands (ev): -27.3484 -27.3484 -15.2042 -15.2042 -8.3397 -8.3397 -7.6904 -7.6904 -7.6601 -7.6601 -1.2533 -1.2533 -1.0699 -1.0699 6.2923 6.2923 8.5071 8.5071 10.7054 10.7054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8495 0.8495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3336-0.1691 ( 1405 PWs) bands (ev): -27.3138 -27.3138 -15.0992 -15.0992 -8.4175 -8.4175 -8.0098 -8.0098 -7.6018 -7.6018 -1.4781 -1.4781 -1.1112 -1.1112 7.0247 7.0247 9.2645 9.2645 11.0327 11.0327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3336-0.0492 ( 1401 PWs) bands (ev): -27.3148 -27.3148 -15.0769 -15.0769 -8.5142 -8.5142 -7.9713 -7.9713 -7.5869 -7.5869 -1.4873 -1.4873 -1.1326 -1.1326 7.4092 7.4092 8.7145 8.7145 12.1000 12.1000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3336 0.0708 ( 1408 PWs) bands (ev): -27.3140 -27.3140 -15.0931 -15.0931 -8.4875 -8.4875 -7.9557 -7.9557 -7.5846 -7.5846 -1.5096 -1.5096 -1.1364 -1.1364 7.4504 7.4504 8.5800 8.5800 11.9787 11.9787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3336-0.5290 ( 1403 PWs) bands (ev): -27.3120 -27.3120 -15.1310 -15.1310 -8.3648 -8.3648 -7.9779 -7.9779 -7.5971 -7.5971 -1.5112 -1.5112 -1.1309 -1.1309 6.9769 6.9769 9.2707 9.2707 10.7210 10.7210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3336-0.4090 ( 1400 PWs) bands (ev): -27.3110 -27.3110 -15.1526 -15.1526 -8.2659 -8.2659 -8.0155 -8.0155 -7.6120 -7.6120 -1.5188 -1.5188 -1.1011 -1.1011 6.8293 6.8293 9.1296 9.1296 10.7583 10.7583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3336-0.2891 ( 1411 PWs) bands (ev): -27.3119 -27.3119 -15.1370 -15.1370 -8.2914 -8.2914 -8.0324 -8.0324 -7.6143 -7.6143 -1.5077 -1.5077 -1.0855 -1.0855 6.8840 6.8840 9.0231 9.0231 11.0285 11.0285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4447-0.2029 ( 1411 PWs) bands (ev): -27.2895 -27.2895 -15.0598 -15.0598 -8.3518 -8.3518 -8.2533 -8.2533 -7.5630 -7.5630 -1.6687 -1.6687 -1.0848 -1.0848 7.5147 7.5147 9.5555 9.5555 10.8424 10.8424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4447-0.0830 ( 1410 PWs) bands (ev): -27.2899 -27.2899 -15.0515 -15.0515 -8.4260 -8.4260 -8.2018 -8.2018 -7.5556 -7.5556 -1.6703 -1.6703 -1.0968 -1.0968 7.7085 7.7085 9.1363 9.1363 11.3424 11.3424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4447 0.0370 ( 1403 PWs) bands (ev): -27.2892 -27.2892 -15.0638 -15.0638 -8.4352 -8.4352 -8.1557 -8.1557 -7.5559 -7.5559 -1.7025 -1.7025 -1.0917 -1.0917 8.0663 8.0663 8.4910 8.4910 12.1275 12.1275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4447-0.5628 ( 1398 PWs) bands (ev): -27.2881 -27.2881 -15.0844 -15.0844 -8.3721 -8.3721 -8.1613 -8.1613 -7.5636 -7.5636 -1.7121 -1.7121 -1.0909 -1.0909 7.5088 7.5088 9.4241 9.4241 10.9480 10.9480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4447-0.4428 ( 1406 PWs) bands (ev): -27.2878 -27.2878 -15.0926 -15.0926 -8.3241 -8.3241 -8.1853 -8.1853 -7.5709 -7.5709 -1.7110 -1.7110 -1.0823 -1.0823 7.4021 7.4021 9.6353 9.6353 10.7171 10.7171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4447-0.3229 ( 1406 PWs) bands (ev): -27.2885 -27.2885 -15.0804 -15.0804 -8.3279 -8.3279 -8.2163 -8.2163 -7.5706 -7.5706 -1.6998 -1.6998 -1.0711 -1.0711 7.5577 7.5577 9.1395 9.1395 11.4838 11.4844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4442 0.0676 ( 1405 PWs) bands (ev): -27.2899 -27.2899 -15.0509 -15.0509 -8.4270 -8.4270 -8.2016 -8.2016 -7.5563 -7.5563 -1.6729 -1.6729 -1.0931 -1.0931 7.7936 7.7936 8.9720 8.9720 11.4474 11.4474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4442 0.1876 ( 1406 PWs) bands (ev): -27.2894 -27.2894 -15.0611 -15.0611 -8.3529 -8.3529 -8.2539 -8.2539 -7.5554 -7.5554 -1.6630 -1.6630 -1.0996 -1.0996 7.5112 7.5112 9.6129 9.6129 10.7824 10.7824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4442 0.3076 ( 1411 PWs) bands (ev): -27.2883 -27.2883 -15.0822 -15.0822 -8.3278 -8.3278 -8.2173 -8.2173 -7.5622 -7.5622 -1.6976 -1.6976 -1.0825 -1.0825 7.5416 7.5416 9.1754 9.1754 11.4120 11.4121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4442-0.2922 ( 1401 PWs) bands (ev): -27.2877 -27.2877 -15.0932 -15.0932 -8.3239 -8.3239 -8.1844 -8.1844 -7.5699 -7.5699 -1.7167 -1.7167 -1.0764 -1.0764 7.4182 7.4182 9.5123 9.5123 10.7782 10.7782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4442-0.1723 ( 1399 PWs) bands (ev): -27.2882 -27.2882 -15.0831 -15.0831 -8.3715 -8.3715 -8.1599 -8.1599 -7.5707 -7.5707 -1.7118 -1.7118 -1.0823 -1.0823 7.4668 7.4668 9.5523 9.5523 10.8279 10.8279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4442-0.0523 ( 1410 PWs) bands (ev): -27.2894 -27.2894 -15.0620 -15.0620 -8.4352 -8.4352 -8.1548 -8.1548 -7.5640 -7.5640 -1.7020 -1.7020 -1.0825 -1.0825 7.9829 7.9829 8.6007 8.6007 12.0719 12.0719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3331 0.0338 ( 1399 PWs) bands (ev): -27.3149 -27.3149 -15.0767 -15.0767 -8.5158 -8.5158 -7.9713 -7.9713 -7.5849 -7.5849 -1.4880 -1.4880 -1.1338 -1.1338 7.4940 7.4940 8.5813 8.5813 12.2557 12.2558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3331 0.1538 ( 1403 PWs) bands (ev): -27.3137 -27.3137 -15.1014 -15.1014 -8.4220 -8.4220 -8.0101 -8.0101 -7.5863 -7.5863 -1.4686 -1.4686 -1.1393 -1.1393 7.0729 7.0729 9.2066 9.2066 11.0580 11.0580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3331 0.2737 ( 1408 PWs) bands (ev): -27.3117 -27.3117 -15.1394 -15.1394 -8.2946 -8.2946 -8.0324 -8.0324 -7.6005 -7.6005 -1.4996 -1.4996 -1.1087 -1.1087 6.8763 6.8763 9.1098 9.1098 10.8986 10.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3331-0.3260 ( 1405 PWs) bands (ev): -27.3110 -27.3110 -15.1530 -15.1530 -8.2648 -8.2648 -8.0143 -8.0143 -7.6131 -7.6131 -1.5274 -1.5274 -1.0890 -1.0890 6.8300 6.8300 9.0497 9.0497 10.8008 10.8008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3331-0.2061 ( 1401 PWs) bands (ev): -27.3122 -27.3122 -15.1291 -15.1291 -8.3610 -8.3610 -7.9761 -7.9761 -7.6115 -7.6115 -1.5189 -1.5189 -1.1041 -1.1041 6.9381 6.9381 9.2846 9.2846 10.6885 10.6885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3331-0.0861 ( 1404 PWs) bands (ev): -27.3142 -27.3142 -15.0908 -15.0908 -8.4852 -8.4852 -7.9546 -7.9546 -7.5975 -7.5975 -1.5091 -1.5091 -1.1197 -1.1197 7.3481 7.3481 8.7391 8.7391 11.7563 11.7563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2220-0.0000 ( 1409 PWs) bands (ev): -27.3524 -27.3524 -15.1243 -15.1243 -8.5941 -8.5941 -7.6513 -7.6513 -7.6210 -7.6210 -1.2086 -1.2086 -1.1718 -1.1718 6.8296 6.8296 8.6165 8.6165 11.7647 11.7647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1744 0.1744 0.0139 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2220 0.1200 ( 1404 PWs) bands (ev): -27.3510 -27.3510 -15.1524 -15.1524 -8.5125 -8.5125 -7.6645 -7.6645 -7.6266 -7.6266 -1.2097 -1.2097 -1.1575 -1.1575 6.5965 6.5965 8.8168 8.8168 10.8522 10.8522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1864 0.1864 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2220 0.2399 ( 1408 PWs) bands (ev): -27.3482 -27.3482 -15.2073 -15.2073 -8.3465 -8.3465 -7.6839 -7.6839 -7.6450 -7.6450 -1.2484 -1.2484 -1.0996 -1.0996 6.3014 6.3014 8.6135 8.6135 10.5247 10.5247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7967 0.7967 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2220-0.3599 ( 1406 PWs) bands (ev): -27.3468 -27.3468 -15.2342 -15.2342 -8.2619 -8.2619 -7.6906 -7.6906 -7.6573 -7.6573 -1.2740 -1.2740 -1.0679 -1.0679 6.2065 6.2065 8.3236 8.3236 10.6602 10.6602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9627 0.9627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2220-0.2399 ( 1408 PWs) bands (ev): -27.3482 -27.3482 -15.2073 -15.2073 -8.3465 -8.3465 -7.6839 -7.6839 -7.6450 -7.6450 -1.2484 -1.2484 -1.0996 -1.0996 6.3014 6.3014 8.6135 8.6135 10.5247 10.5247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7967 0.7967 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2220-0.1200 ( 1404 PWs) bands (ev): -27.3510 -27.3510 -15.1524 -15.1524 -8.5125 -8.5125 -7.6645 -7.6645 -7.6266 -7.6266 -1.2097 -1.2097 -1.1575 -1.1575 6.5965 6.5965 8.8168 8.8168 10.8522 10.8522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1864 0.1864 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1108-0.0338 ( 1411 PWs) bands (ev): -27.3847 -27.3847 -15.1710 -15.1710 -8.6434 -8.6434 -7.6837 -7.6837 -7.3294 -7.3294 -1.2326 -1.2326 -0.9174 -0.9174 6.3030 6.3030 8.6791 8.6791 11.0856 11.0856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5522 0.5522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1108 0.0861 ( 1404 PWs) bands (ev): -27.3837 -27.3837 -15.1901 -15.1901 -8.5977 -8.5977 -7.6753 -7.6753 -7.3377 -7.3377 -1.2496 -1.2496 -0.9010 -0.9010 6.2346 6.2346 8.6379 8.6379 10.6758 10.6758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8112 0.8112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1108 0.2061 ( 1410 PWs) bands (ev): -27.3805 -27.3805 -15.2543 -15.2543 -8.4172 -8.4172 -7.6938 -7.6938 -7.3505 -7.3505 -1.2454 -1.2454 -0.8728 -0.8728 5.9369 5.9369 8.2695 8.2695 10.2646 10.2646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7586 0.7586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1108-0.3937 ( 1406 PWs) bands (ev): -27.3781 -27.3781 -15.2986 -15.2986 -8.2798 -8.2798 -7.7206 -7.7206 -7.3550 -7.3550 -1.2340 -1.2340 -0.8578 -0.8578 5.7714 5.7714 7.7839 7.7839 10.4915 10.4915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5769 0.5769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1108-0.2737 ( 1410 PWs) bands (ev): -27.3791 -27.3791 -15.2806 -15.2806 -8.3267 -8.3267 -7.7289 -7.7289 -7.3467 -7.3467 -1.2142 -1.2142 -0.8751 -0.8751 5.8264 5.8264 7.9213 7.9213 10.4896 10.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2413 0.2413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1108-0.1538 ( 1413 PWs) bands (ev): -27.3824 -27.3824 -15.2172 -15.2172 -8.5097 -8.5097 -7.7105 -7.7105 -7.3339 -7.3339 -1.2086 -1.2086 -0.9067 -0.9067 6.0548 6.0548 8.5406 8.5406 10.3782 10.3782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1737 0.1737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0004-0.1015 ( 1422 PWs) bands (ev): -27.3581 -27.3581 -15.1507 -15.1507 -8.5541 -8.5541 -8.0584 -8.0584 -7.1703 -7.1703 -1.5510 -1.5510 -0.7627 -0.7627 6.7658 6.7658 8.8412 8.8412 11.1335 11.1335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0004 0.0185 ( 1417 PWs) bands (ev): -27.3584 -27.3584 -15.1444 -15.1444 -8.6012 -8.6012 -8.0177 -8.0177 -7.1697 -7.1697 -1.5830 -1.5830 -0.7650 -0.7650 7.0386 7.0386 8.4183 8.4183 11.8904 11.8904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0004 0.1384 ( 1405 PWs) bands (ev): -27.3564 -27.3564 -15.1835 -15.1835 -8.4996 -8.4996 -8.0204 -8.0204 -7.1751 -7.1751 -1.5997 -1.5997 -0.7486 -0.7486 6.6964 6.6964 8.7641 8.7641 10.7390 10.7390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0004-0.4613 ( 1408 PWs) bands (ev): -27.3541 -27.3541 -15.2278 -15.2278 -8.3510 -8.3510 -8.0598 -8.0598 -7.1811 -7.1811 -1.5957 -1.5957 -0.7300 -0.7300 6.3775 6.3775 8.8442 8.8442 10.3129 10.3129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0004-0.3414 ( 1416 PWs) bands (ev): -27.3539 -27.3539 -15.2338 -15.2338 -8.3010 -8.3010 -8.0996 -8.0996 -7.1818 -7.1818 -1.5760 -1.5760 -0.7279 -0.7279 6.3582 6.3582 8.5740 8.5740 10.7206 10.7206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0004-0.2214 ( 1413 PWs) bands (ev): -27.3559 -27.3559 -15.1958 -15.1958 -8.4014 -8.4014 -8.1019 -8.1019 -7.1763 -7.1763 -1.5476 -1.5476 -0.7442 -0.7442 6.4728 6.4728 8.8774 8.8774 10.6571 10.6572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1115-0.1353 ( 1416 PWs) bands (ev): -27.3454 -27.3454 -15.1404 -15.1404 -8.5000 -8.5000 -8.0512 -8.0512 -7.2967 -7.2967 -1.5261 -1.5261 -0.8607 -0.8607 6.7830 6.7830 9.0316 9.0316 10.9552 10.9552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1115-0.0153 ( 1419 PWs) bands (ev): -27.3462 -27.3462 -15.1229 -15.1229 -8.5812 -8.5812 -8.0073 -8.0073 -7.2905 -7.2905 -1.5519 -1.5519 -0.8731 -0.8731 7.1521 7.1521 8.4989 8.4989 12.1107 12.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1115 0.1046 ( 1401 PWs) bands (ev): -27.3447 -27.3447 -15.1515 -15.1515 -8.5157 -8.5157 -7.9986 -7.9986 -7.2930 -7.2930 -1.5731 -1.5731 -0.8670 -0.8670 6.9608 6.9608 8.6619 8.6619 11.2259 11.2259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1115-0.4951 ( 1402 PWs) bands (ev): -27.3424 -27.3424 -15.1967 -15.1967 -8.3698 -8.3698 -8.0313 -8.0313 -7.3019 -7.3019 -1.5735 -1.5735 -0.8495 -0.8495 6.5606 6.5606 9.0620 9.0620 10.3531 10.3531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1115-0.3752 ( 1411 PWs) bands (ev): -27.3416 -27.3416 -15.2135 -15.2135 -8.2868 -8.2868 -8.0729 -8.0729 -7.3081 -7.3081 -1.5631 -1.5631 -0.8346 -0.8346 6.4759 6.4759 8.7365 8.7365 10.6914 10.6914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1115-0.2552 ( 1416 PWs) bands (ev): -27.3431 -27.3431 -15.1858 -15.1858 -8.3502 -8.3502 -8.0857 -8.0857 -7.3055 -7.3055 -1.5368 -1.5368 -0.8397 -0.8397 6.5573 6.5573 8.8630 8.8630 10.7996 10.7997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2226-0.1691 ( 1405 PWs) bands (ev): -27.3138 -27.3138 -15.0992 -15.0992 -8.4175 -8.4175 -8.0098 -8.0098 -7.6018 -7.6018 -1.4781 -1.4781 -1.1112 -1.1112 7.0247 7.0247 9.2645 9.2645 11.0327 11.0327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2226-0.0492 ( 1401 PWs) bands (ev): -27.3148 -27.3148 -15.0769 -15.0769 -8.5142 -8.5142 -7.9713 -7.9713 -7.5869 -7.5869 -1.4873 -1.4873 -1.1326 -1.1326 7.4092 7.4092 8.7145 8.7145 12.1000 12.1000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2226 0.0708 ( 1408 PWs) bands (ev): -27.3140 -27.3140 -15.0931 -15.0931 -8.4875 -8.4875 -7.9557 -7.9557 -7.5846 -7.5846 -1.5096 -1.5096 -1.1364 -1.1364 7.4504 7.4504 8.5800 8.5800 11.9787 11.9787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2226-0.5290 ( 1403 PWs) bands (ev): -27.3120 -27.3120 -15.1310 -15.1310 -8.3648 -8.3648 -7.9779 -7.9779 -7.5971 -7.5971 -1.5112 -1.5112 -1.1309 -1.1309 6.9769 6.9769 9.2707 9.2707 10.7210 10.7210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2226-0.4090 ( 1400 PWs) bands (ev): -27.3110 -27.3110 -15.1526 -15.1526 -8.2659 -8.2659 -8.0155 -8.0155 -7.6120 -7.6120 -1.5188 -1.5188 -1.1011 -1.1011 6.8293 6.8293 9.1296 9.1296 10.7583 10.7583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2226-0.2891 ( 1411 PWs) bands (ev): -27.3119 -27.3119 -15.1370 -15.1370 -8.2914 -8.2914 -8.0324 -8.0324 -7.6143 -7.6143 -1.5077 -1.5077 -1.0855 -1.0855 6.8840 6.8840 9.0231 9.0231 11.0285 11.0285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3337-0.2029 ( 1405 PWs) bands (ev): -27.2777 -27.2777 -15.0456 -15.0456 -8.3350 -8.3350 -7.9996 -7.9996 -7.8922 -7.8922 -1.4887 -1.4887 -1.3282 -1.3282 7.4110 7.4110 9.4347 9.4347 11.2961 11.2961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3337-0.0830 ( 1412 PWs) bands (ev): -27.2786 -27.2786 -15.0272 -15.0272 -8.4263 -8.4263 -7.9721 -7.9721 -7.8656 -7.8656 -1.4339 -1.4339 -1.4013 -1.4013 7.6846 7.6846 9.0482 9.0482 12.0013 12.0013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3337 0.0370 ( 1412 PWs) bands (ev): -27.2782 -27.2782 -15.0347 -15.0347 -8.4297 -8.4297 -7.9543 -7.9543 -7.8546 -7.8546 -1.4890 -1.4890 -1.3736 -1.3736 8.0809 8.0809 8.4494 8.4494 12.5114 12.5114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3337-0.5628 ( 1400 PWs) bands (ev): -27.2769 -27.2769 -15.0605 -15.0605 -8.3434 -8.3434 -7.9643 -7.9643 -7.8697 -7.8697 -1.4575 -1.4575 -1.4128 -1.4128 7.4978 7.4978 9.2987 9.2987 11.2989 11.2989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3337-0.4428 ( 1399 PWs) bands (ev): -27.2760 -27.2760 -15.0786 -15.0786 -8.2505 -8.2505 -7.9919 -7.9919 -7.8965 -7.8965 -1.5015 -1.5015 -1.3550 -1.3550 7.3064 7.3064 9.5257 9.5257 10.9343 10.9343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3337-0.3229 ( 1408 PWs) bands (ev): -27.2765 -27.2765 -15.0712 -15.0712 -8.2454 -8.2454 -8.0094 -8.0094 -7.9082 -7.9082 -1.5371 -1.5371 -1.2934 -1.2934 7.3713 7.3713 9.2002 9.2002 11.3378 11.3378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4448-0.2368 ( 1411 PWs) bands (ev): -27.2543 -27.2543 -15.0048 -15.0048 -8.2665 -8.2665 -8.2088 -8.2088 -7.8806 -7.8806 -1.6262 -1.6262 -1.3395 -1.3395 7.8296 7.8296 9.3595 9.3595 11.5808 11.5808 occupation numbers 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4448-0.1168 ( 1409 PWs) bands (ev): -27.2546 -27.2546 -14.9973 -14.9973 -8.3342 -8.3342 -8.1714 -8.1714 -7.8655 -7.8655 -1.5966 -1.5966 -1.3763 -1.3763 7.8423 7.8423 9.4374 9.4374 11.6097 11.6097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4448 0.0031 ( 1411 PWs) bands (ev): -27.2543 -27.2543 -15.0043 -15.0043 -8.3556 -8.3556 -8.1322 -8.1322 -7.8606 -7.8606 -1.6364 -1.6364 -1.3577 -1.3577 8.2047 8.2047 8.7598 8.7598 12.3645 12.3645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4448-0.5966 ( 1408 PWs) bands (ev): -27.2535 -27.2535 -15.0188 -15.0188 -8.3110 -8.3110 -8.1308 -8.1308 -7.8703 -7.8703 -1.6414 -1.6414 -1.3651 -1.3651 7.8816 7.8816 9.2611 9.2611 11.5365 11.5365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4448-0.4767 ( 1410 PWs) bands (ev): -27.2531 -27.2531 -15.0263 -15.0263 -8.2528 -8.2528 -8.1589 -8.1589 -7.8852 -7.8852 -1.6273 -1.6273 -1.3742 -1.3742 7.6904 7.6904 9.7185 9.7185 11.1053 11.1053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4448-0.3567 ( 1409 PWs) bands (ev): -27.2535 -27.2535 -15.0193 -15.0193 -8.2422 -8.2422 -8.1850 -8.1850 -7.8906 -7.8906 -1.6494 -1.6494 -1.3326 -1.3326 7.8581 7.8581 9.1911 9.1911 11.7836 11.7836 occupation numbers 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4440 0.0338 ( 1408 PWs) bands (ev): -27.2547 -27.2547 -14.9970 -14.9970 -8.3535 -8.3535 -8.1484 -8.1484 -7.8688 -7.8688 -1.6258 -1.6258 -1.3500 -1.3500 8.1605 8.1605 8.8576 8.8576 12.0087 12.0087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4440 0.1538 ( 1408 PWs) bands (ev): -27.2544 -27.2544 -15.0022 -15.0022 -8.3011 -8.3011 -8.1957 -8.1957 -7.8623 -7.8623 -1.5925 -1.5925 -1.3835 -1.3835 7.8019 7.8019 9.5344 9.5344 11.3805 11.3805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4440 0.2737 ( 1413 PWs) bands (ev): -27.2536 -27.2536 -15.0170 -15.0170 -8.2457 -8.2457 -8.2061 -8.2061 -7.8692 -7.8692 -1.6340 -1.6340 -1.3540 -1.3540 7.8161 7.8161 9.3076 9.3076 11.6695 11.6695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4440-0.3260 ( 1414 PWs) bands (ev): -27.2531 -27.2531 -15.0266 -15.0266 -8.2427 -8.2427 -8.1710 -8.1710 -7.8820 -7.8820 -1.6606 -1.6606 -1.3370 -1.3370 7.7956 7.7956 9.2969 9.2969 11.4248 11.4248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4440-0.2061 ( 1410 PWs) bands (ev): -27.2534 -27.2534 -15.0215 -15.0215 -8.2808 -8.2808 -8.1400 -8.1400 -7.8880 -7.8880 -1.6315 -1.6315 -1.3654 -1.3654 7.7080 7.7080 9.6861 9.6861 11.1313 11.1313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4440-0.0861 ( 1412 PWs) bands (ev): -27.2542 -27.2542 -15.0067 -15.0067 -8.3408 -8.3408 -8.1230 -8.1230 -7.8817 -7.8817 -1.6333 -1.6333 -1.3537 -1.3537 8.0032 8.0032 9.0652 9.0652 11.9284 11.9284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3329-0.0000 ( 1403 PWs) bands (ev): -27.2787 -27.2787 -15.0257 -15.0257 -8.4419 -8.4419 -7.9556 -7.9556 -7.8670 -7.8670 -1.4796 -1.4796 -1.3637 -1.3637 8.1058 8.1058 8.4484 8.4484 12.5316 12.5316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3329 0.1200 ( 1412 PWs) bands (ev): -27.2781 -27.2781 -15.0395 -15.0395 -8.3914 -8.3914 -7.9707 -7.9707 -7.8713 -7.8713 -1.4457 -1.4457 -1.3973 -1.3973 7.6039 7.6039 9.1523 9.1523 11.6287 11.6287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3329 0.2399 ( 1408 PWs) bands (ev): -27.2767 -27.2767 -15.0667 -15.0667 -8.2878 -8.2878 -7.9954 -7.9954 -7.8858 -7.8858 -1.5015 -1.5015 -1.3438 -1.3438 7.3486 7.3486 9.4750 9.4750 11.0365 11.0365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3329-0.3599 ( 1412 PWs) bands (ev): -27.2760 -27.2760 -15.0802 -15.0802 -8.2345 -8.2345 -8.0060 -8.0060 -7.8955 -7.8955 -1.5474 -1.5474 -1.3006 -1.3006 7.3346 7.3346 9.2426 9.2426 11.1515 11.1515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3329-0.2399 ( 1408 PWs) bands (ev): -27.2767 -27.2767 -15.0667 -15.0667 -8.2878 -8.2878 -7.9954 -7.9954 -7.8858 -7.8858 -1.5015 -1.5015 -1.3438 -1.3438 7.3486 7.3486 9.4750 9.4750 11.0365 11.0365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3329-0.1200 ( 1412 PWs) bands (ev): -27.2781 -27.2781 -15.0395 -15.0395 -8.3914 -8.3914 -7.9707 -7.9707 -7.8713 -7.8713 -1.4457 -1.4457 -1.3973 -1.3973 7.6039 7.6039 9.1523 9.1523 11.6287 11.6287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2218-0.0338 ( 1399 PWs) bands (ev): -27.3149 -27.3149 -15.0767 -15.0767 -8.5158 -8.5158 -7.9713 -7.9713 -7.5849 -7.5849 -1.4880 -1.4880 -1.1338 -1.1338 7.4940 7.4940 8.5813 8.5813 12.2557 12.2557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2218 0.0861 ( 1404 PWs) bands (ev): -27.3142 -27.3142 -15.0908 -15.0908 -8.4852 -8.4852 -7.9546 -7.9546 -7.5975 -7.5975 -1.5091 -1.5091 -1.1197 -1.1197 7.3481 7.3481 8.7391 8.7391 11.7563 11.7563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2218 0.2061 ( 1401 PWs) bands (ev): -27.3122 -27.3122 -15.1291 -15.1291 -8.3610 -8.3610 -7.9761 -7.9761 -7.6115 -7.6115 -1.5189 -1.5189 -1.1041 -1.1041 6.9381 6.9381 9.2846 9.2846 10.6885 10.6885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2218-0.3937 ( 1405 PWs) bands (ev): -27.3110 -27.3110 -15.1530 -15.1530 -8.2648 -8.2648 -8.0143 -8.0143 -7.6131 -7.6131 -1.5274 -1.5274 -1.0890 -1.0890 6.8300 6.8300 9.0497 9.0497 10.8008 10.8008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2218-0.2737 ( 1408 PWs) bands (ev): -27.3117 -27.3117 -15.1394 -15.1394 -8.2946 -8.2946 -8.0324 -8.0324 -7.6005 -7.6005 -1.4996 -1.4996 -1.1087 -1.1087 6.8763 6.8763 9.1098 9.1098 10.8985 10.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2218-0.1538 ( 1403 PWs) bands (ev): -27.3137 -27.3137 -15.1014 -15.1014 -8.4220 -8.4220 -8.0101 -8.0101 -7.5863 -7.5863 -1.4686 -1.4686 -1.1393 -1.1393 7.0729 7.0729 9.2066 9.2066 11.0580 11.0580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1107-0.0676 ( 1418 PWs) bands (ev): -27.3461 -27.3461 -15.1258 -15.1258 -8.5593 -8.5593 -8.0268 -8.0268 -7.2900 -7.2900 -1.5359 -1.5359 -0.8739 -0.8739 7.0137 7.0137 8.7084 8.7084 11.6060 11.6060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1107 0.0523 ( 1414 PWs) bands (ev): -27.3458 -27.3458 -15.1319 -15.1319 -8.5647 -8.5647 -7.9967 -7.9967 -7.2947 -7.2947 -1.5661 -1.5661 -0.8646 -0.8646 7.1259 7.1259 8.4867 8.4867 11.7913 11.7913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1107 0.1723 ( 1408 PWs) bands (ev): -27.3436 -27.3436 -15.1748 -15.1748 -8.4411 -8.4411 -8.0111 -8.0111 -7.3037 -7.3037 -1.5767 -1.5767 -0.8460 -0.8460 6.6975 6.6975 8.9781 8.9781 10.5862 10.5862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1107-0.4275 ( 1403 PWs) bands (ev): -27.3418 -27.3418 -15.2108 -15.2108 -8.3107 -8.3107 -8.0529 -8.0529 -7.3080 -7.3080 -1.5725 -1.5725 -0.8332 -0.8332 6.4776 6.4776 8.8587 8.8587 10.4894 10.4894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1107-0.3076 ( 1409 PWs) bands (ev): -27.3421 -27.3421 -15.2049 -15.2049 -8.3013 -8.3013 -8.0852 -8.0852 -7.3034 -7.3034 -1.5491 -1.5491 -0.8417 -0.8417 6.5065 6.5065 8.7387 8.7387 10.8053 10.8054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1107-0.1876 ( 1417 PWs) bands (ev): -27.3443 -27.3443 -15.1628 -15.1628 -8.4274 -8.4274 -8.0725 -8.0725 -7.2943 -7.2943 -1.5228 -1.5228 -0.8640 -0.8640 6.6585 6.6585 9.0709 9.0709 10.7022 10.7022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0005-0.1353 ( 1421 PWs) bands (ev): -27.3325 -27.3325 -15.1207 -15.1207 -8.4830 -8.4830 -8.2899 -8.2899 -7.1471 -7.1471 -1.7460 -1.7460 -0.7370 -0.7370 7.2788 7.2788 9.3785 9.3785 10.4674 10.4674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0005-0.0153 ( 1420 PWs) bands (ev): -27.3323 -27.3323 -15.1223 -15.1223 -8.5402 -8.5402 -8.2204 -8.2204 -7.1475 -7.1475 -1.7755 -1.7755 -0.7361 -0.7361 7.7881 7.7881 8.3280 8.3280 11.5073 11.5073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0005 0.1046 ( 1411 PWs) bands (ev): -27.3311 -27.3311 -15.1461 -15.1461 -8.5042 -8.5042 -8.1912 -8.1912 -7.1510 -7.1510 -1.8056 -1.8056 -0.7258 -0.7258 7.4324 7.4324 8.7258 8.7258 11.3139 11.3140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0005-0.4951 ( 1409 PWs) bands (ev): -27.3299 -27.3299 -15.1680 -15.1680 -8.4335 -8.4335 -8.2074 -8.2074 -7.1540 -7.1540 -1.8113 -1.8113 -0.7166 -0.7166 7.0511 7.0511 9.7753 9.7753 10.0625 10.0625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0005-0.3752 ( 1409 PWs) bands (ev): -27.3301 -27.3301 -15.1662 -15.1662 -8.4266 -8.4266 -8.2217 -8.2217 -7.1536 -7.1536 -1.7977 -1.7977 -0.7177 -0.7177 7.1446 7.1446 9.1715 9.1715 10.6978 10.6978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0005-0.2552 ( 1417 PWs) bands (ev): -27.3314 -27.3314 -15.1428 -15.1428 -8.4335 -8.4335 -8.2817 -8.2817 -7.1501 -7.1501 -1.7624 -1.7624 -0.7279 -0.7279 7.2034 7.2034 9.2956 9.2956 10.5408 10.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1117-0.1691 ( 1417 PWs) bands (ev): -27.3203 -27.3203 -15.1053 -15.1053 -8.4357 -8.4357 -8.2865 -8.2865 -7.2683 -7.2683 -1.7224 -1.7224 -0.8366 -0.8366 7.3052 7.3052 9.6169 9.6169 10.3752 10.3752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1117-0.0492 ( 1414 PWs) bands (ev): -27.3205 -27.3205 -15.1005 -15.1005 -8.5063 -8.5063 -8.2231 -8.2231 -7.2656 -7.2656 -1.7405 -1.7405 -0.8415 -0.8415 7.6688 7.6688 8.6964 8.6964 11.3525 11.3525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1117 0.0708 ( 1410 PWs) bands (ev): -27.3195 -27.3195 -15.1195 -15.1195 -8.4941 -8.4941 -8.1809 -8.1809 -7.2680 -7.2680 -1.7737 -1.7737 -0.8351 -0.8351 7.7086 7.7086 8.5189 8.5189 11.6863 11.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1117-0.5290 ( 1404 PWs) bands (ev): -27.3182 -27.3182 -15.1429 -15.1429 -8.4212 -8.4212 -8.1931 -8.1931 -7.2730 -7.2730 -1.7835 -1.7835 -0.8265 -0.8265 7.1919 7.1919 9.5719 9.5719 10.4439 10.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1117-0.4090 ( 1407 PWs) bands (ev): -27.3180 -27.3180 -15.1474 -15.1474 -8.3952 -8.3952 -8.2084 -8.2084 -7.2757 -7.2757 -1.7771 -1.7771 -0.8208 -0.8208 7.1901 7.1901 9.3737 9.3737 10.6357 10.6357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1117-0.2891 ( 1412 PWs) bands (ev): -27.3191 -27.3191 -15.1287 -15.1287 -8.4036 -8.4036 -8.2537 -8.2537 -7.2733 -7.2733 -1.7492 -1.7492 -0.8244 -0.8244 7.3079 7.3079 9.1602 9.1602 10.9455 10.9455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2228-0.2029 ( 1411 PWs) bands (ev): -27.2895 -27.2895 -15.0598 -15.0598 -8.3518 -8.3518 -8.2533 -8.2533 -7.5630 -7.5630 -1.6687 -1.6687 -1.0848 -1.0848 7.5147 7.5147 9.5555 9.5555 10.8424 10.8424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2228-0.0830 ( 1410 PWs) bands (ev): -27.2899 -27.2899 -15.0515 -15.0515 -8.4260 -8.4260 -8.2018 -8.2018 -7.5556 -7.5556 -1.6703 -1.6703 -1.0968 -1.0968 7.7085 7.7085 9.1363 9.1363 11.3424 11.3424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2228 0.0370 ( 1403 PWs) bands (ev): -27.2892 -27.2892 -15.0638 -15.0638 -8.4352 -8.4352 -8.1557 -8.1557 -7.5559 -7.5559 -1.7025 -1.7025 -1.0917 -1.0917 8.0663 8.0663 8.4910 8.4910 12.1274 12.1275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2228-0.5628 ( 1398 PWs) bands (ev): -27.2881 -27.2881 -15.0844 -15.0844 -8.3721 -8.3721 -8.1613 -8.1613 -7.5636 -7.5636 -1.7121 -1.7121 -1.0909 -1.0909 7.5088 7.5088 9.4241 9.4241 10.9480 10.9480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2228-0.4428 ( 1406 PWs) bands (ev): -27.2878 -27.2878 -15.0926 -15.0926 -8.3241 -8.3241 -8.1853 -8.1853 -7.5709 -7.5709 -1.7110 -1.7110 -1.0823 -1.0823 7.4021 7.4021 9.6353 9.6353 10.7171 10.7171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2228-0.3229 ( 1406 PWs) bands (ev): -27.2885 -27.2885 -15.0804 -15.0804 -8.3279 -8.3279 -8.2163 -8.2163 -7.5706 -7.5706 -1.6998 -1.6998 -1.0711 -1.0711 7.5577 7.5577 9.1395 9.1395 11.4838 11.4841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3339-0.2368 ( 1411 PWs) bands (ev): -27.2543 -27.2543 -15.0048 -15.0048 -8.2665 -8.2665 -8.2088 -8.2088 -7.8805 -7.8805 -1.6262 -1.6262 -1.3395 -1.3395 7.8296 7.8296 9.3595 9.3595 11.5808 11.5808 occupation numbers 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3339-0.1168 ( 1409 PWs) bands (ev): -27.2546 -27.2546 -14.9973 -14.9973 -8.3342 -8.3342 -8.1714 -8.1714 -7.8655 -7.8655 -1.5966 -1.5966 -1.3763 -1.3763 7.8423 7.8423 9.4374 9.4374 11.6097 11.6097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3339 0.0031 ( 1411 PWs) bands (ev): -27.2543 -27.2543 -15.0043 -15.0043 -8.3556 -8.3556 -8.1322 -8.1322 -7.8606 -7.8606 -1.6364 -1.6364 -1.3577 -1.3577 8.2047 8.2047 8.7598 8.7598 12.3645 12.3645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3339-0.5966 ( 1408 PWs) bands (ev): -27.2535 -27.2535 -15.0188 -15.0188 -8.3110 -8.3110 -8.1308 -8.1308 -7.8703 -7.8703 -1.6414 -1.6414 -1.3651 -1.3651 7.8816 7.8816 9.2611 9.2611 11.5365 11.5365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3339-0.4767 ( 1410 PWs) bands (ev): -27.2531 -27.2531 -15.0263 -15.0263 -8.2528 -8.2528 -8.1589 -8.1589 -7.8852 -7.8852 -1.6273 -1.6273 -1.3742 -1.3742 7.6904 7.6904 9.7185 9.7185 11.1053 11.1053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3339-0.3567 ( 1409 PWs) bands (ev): -27.2535 -27.2535 -15.0193 -15.0193 -8.2422 -8.2422 -8.1850 -8.1850 -7.8906 -7.8906 -1.6494 -1.6494 -1.3326 -1.3326 7.8581 7.8581 9.1911 9.1911 11.7836 11.7836 occupation numbers 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4450-0.2706 ( 1414 PWs) bands (ev): -27.2312 -27.2312 -14.9663 -14.9663 -8.2169 -8.2169 -8.1992 -8.1992 -8.0565 -8.0565 -1.6567 -1.6567 -1.4437 -1.4437 8.1403 8.1403 9.1341 9.1341 12.0698 12.0698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4450-0.1506 ( 1415 PWs) bands (ev): -27.2313 -27.2313 -14.9638 -14.9638 -8.2579 -8.2579 -8.1853 -8.1853 -8.0342 -8.0342 -1.5808 -1.5808 -1.5250 -1.5250 7.9740 7.9740 9.4968 9.4968 12.2521 12.2521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4450-0.0307 ( 1413 PWs) bands (ev): -27.2310 -27.2310 -14.9692 -14.9692 -8.2821 -8.2821 -8.1550 -8.1550 -8.0228 -8.0228 -1.6385 -1.6385 -1.4821 -1.4821 8.1446 8.1446 9.1302 9.1302 12.3033 12.3033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4450-0.6304 ( 1416 PWs) bands (ev): -27.2306 -27.2306 -14.9773 -14.9773 -8.2609 -8.2609 -8.1474 -8.1474 -8.0305 -8.0305 -1.6638 -1.6638 -1.4663 -1.4663 8.1444 8.1444 9.1179 9.1179 11.8952 11.8952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4450-0.5105 ( 1406 PWs) bands (ev): -27.2304 -27.2304 -14.9798 -14.9798 -8.2167 -8.2167 -8.1696 -8.1696 -8.0483 -8.0483 -1.5851 -1.5851 -1.5427 -1.5427 7.9164 7.9164 9.6013 9.6013 11.7748 11.7748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4450-0.3905 ( 1405 PWs) bands (ev): -27.2308 -27.2308 -14.9743 -14.9743 -8.2066 -8.2066 -8.1810 -8.1810 -8.0635 -8.0635 -1.6433 -1.6433 -1.4696 -1.4696 8.0572 8.0572 9.2639 9.2639 12.1799 12.1799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4439-0.0000 ( 1406 PWs) bands (ev): -27.2313 -27.2313 -14.9632 -14.9632 -8.2818 -8.2818 -8.1478 -8.1478 -8.0489 -8.0489 -1.6549 -1.6549 -1.4492 -1.4492 8.3137 8.3137 8.9083 8.9083 12.0245 12.0245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4439 0.1200 ( 1411 PWs) bands (ev): -27.2311 -27.2311 -14.9675 -14.9675 -8.2600 -8.2600 -8.1650 -8.1650 -8.0422 -8.0422 -1.6062 -1.6062 -1.5048 -1.5048 8.0263 8.0263 9.3832 9.3832 11.9979 11.9979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4439 0.2399 ( 1414 PWs) bands (ev): -27.2306 -27.2306 -14.9761 -14.9761 -8.2188 -8.2188 -8.1870 -8.1870 -8.0383 -8.0383 -1.6222 -1.6222 -1.5000 -1.5000 7.9665 7.9665 9.4529 9.4529 11.9886 11.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4439-0.3599 ( 1416 PWs) bands (ev): -27.2304 -27.2304 -14.9804 -14.9804 -8.2097 -8.2097 -8.1833 -8.1833 -8.0394 -8.0394 -1.6776 -1.6776 -1.4489 -1.4489 8.1087 8.1087 9.1272 9.1272 11.8996 11.8996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4439-0.2399 ( 1414 PWs) bands (ev): -27.2306 -27.2306 -14.9761 -14.9761 -8.2188 -8.2188 -8.1870 -8.1870 -8.0383 -8.0383 -1.6222 -1.6222 -1.5000 -1.5000 7.9665 7.9665 9.4529 9.4529 11.9886 11.9887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4439-0.1200 ( 1411 PWs) bands (ev): -27.2311 -27.2311 -14.9675 -14.9675 -8.2600 -8.2600 -8.1650 -8.1650 -8.0422 -8.0422 -1.6062 -1.6062 -1.5048 -1.5048 8.0263 8.0263 9.3832 9.3832 11.9979 11.9979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3328-0.0338 ( 1408 PWs) bands (ev): -27.2547 -27.2547 -14.9970 -14.9970 -8.3535 -8.3535 -8.1484 -8.1484 -7.8688 -7.8688 -1.6258 -1.6258 -1.3500 -1.3500 8.1605 8.1605 8.8576 8.8576 12.0087 12.0087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3328 0.0861 ( 1412 PWs) bands (ev): -27.2542 -27.2542 -15.0067 -15.0067 -8.3408 -8.3408 -8.1230 -8.1230 -7.8817 -7.8817 -1.6333 -1.6333 -1.3537 -1.3537 8.0032 8.0032 9.0652 9.0652 11.9284 11.9284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3328 0.2061 ( 1410 PWs) bands (ev): -27.2534 -27.2534 -15.0215 -15.0215 -8.2808 -8.2808 -8.1400 -8.1400 -7.8880 -7.8880 -1.6315 -1.6315 -1.3654 -1.3654 7.7080 7.7080 9.6861 9.6861 11.1313 11.1313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3328-0.3937 ( 1414 PWs) bands (ev): -27.2531 -27.2531 -15.0266 -15.0266 -8.2427 -8.2427 -8.1710 -8.1710 -7.8820 -7.8820 -1.6606 -1.6606 -1.3370 -1.3370 7.7956 7.7956 9.2969 9.2969 11.4248 11.4248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3328-0.2737 ( 1413 PWs) bands (ev): -27.2536 -27.2536 -15.0170 -15.0170 -8.2457 -8.2457 -8.2061 -8.2061 -7.8692 -7.8692 -1.6340 -1.6340 -1.3540 -1.3540 7.8161 7.8161 9.3076 9.3076 11.6695 11.6695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3328-0.1538 ( 1408 PWs) bands (ev): -27.2544 -27.2544 -15.0022 -15.0022 -8.3011 -8.3011 -8.1957 -8.1957 -7.8623 -7.8623 -1.5925 -1.5925 -1.3835 -1.3835 7.8019 7.8019 9.5344 9.5344 11.3805 11.3805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2217-0.0676 ( 1405 PWs) bands (ev): -27.2899 -27.2899 -15.0509 -15.0509 -8.4270 -8.4270 -8.2016 -8.2016 -7.5563 -7.5563 -1.6729 -1.6729 -1.0931 -1.0931 7.7936 7.7936 8.9720 8.9720 11.4474 11.4474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2217 0.0523 ( 1410 PWs) bands (ev): -27.2894 -27.2894 -15.0620 -15.0620 -8.4352 -8.4352 -8.1548 -8.1548 -7.5640 -7.5640 -1.7020 -1.7020 -1.0825 -1.0825 7.9829 7.9829 8.6007 8.6007 12.0719 12.0719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2217 0.1723 ( 1399 PWs) bands (ev): -27.2882 -27.2882 -15.0831 -15.0831 -8.3715 -8.3715 -8.1599 -8.1599 -7.5707 -7.5707 -1.7118 -1.7118 -1.0823 -1.0823 7.4668 7.4668 9.5523 9.5523 10.8279 10.8279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2217-0.4275 ( 1401 PWs) bands (ev): -27.2877 -27.2877 -15.0932 -15.0932 -8.3239 -8.3239 -8.1844 -8.1844 -7.5699 -7.5699 -1.7167 -1.7167 -1.0764 -1.0764 7.4182 7.4182 9.5123 9.5123 10.7782 10.7782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2217-0.3076 ( 1411 PWs) bands (ev): -27.2883 -27.2883 -15.0822 -15.0822 -8.3278 -8.3278 -8.2173 -8.2173 -7.5622 -7.5622 -1.6976 -1.6976 -1.0825 -1.0825 7.5416 7.5416 9.1754 9.1754 11.4120 11.4121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2217-0.1876 ( 1406 PWs) bands (ev): -27.2894 -27.2894 -15.0611 -15.0611 -8.3529 -8.3529 -8.2539 -8.2539 -7.5554 -7.5554 -1.6630 -1.6630 -1.0996 -1.0996 7.5112 7.5112 9.6129 9.6129 10.7824 10.7824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1106-0.1015 ( 1413 PWs) bands (ev): -27.3206 -27.3206 -15.0995 -15.0995 -8.4781 -8.4781 -8.2578 -8.2578 -7.2656 -7.2656 -1.7262 -1.7262 -0.8417 -0.8417 7.4584 7.4584 9.1427 9.1427 10.8688 10.8688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1106 0.0185 ( 1414 PWs) bands (ev): -27.3201 -27.3201 -15.1073 -15.1073 -8.5125 -8.5125 -8.1941 -8.1941 -7.2690 -7.2690 -1.7599 -1.7599 -0.8342 -0.8342 7.9963 7.9963 8.2122 8.2122 11.8696 11.8696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1106 0.1384 ( 1407 PWs) bands (ev): -27.3188 -27.3188 -15.1320 -15.1320 -8.4577 -8.4577 -8.1825 -8.1825 -7.2739 -7.2739 -1.7815 -1.7815 -0.8252 -0.8252 7.3520 7.3520 9.1033 9.1033 11.0062 11.0062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1106-0.4613 ( 1403 PWs) bands (ev): -27.3180 -27.3180 -15.1486 -15.1486 -8.3978 -8.3978 -8.2017 -8.2017 -7.2754 -7.2754 -1.7835 -1.7835 -0.8202 -0.8202 7.1371 7.1371 9.7505 9.7505 10.1928 10.1928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1106-0.3414 ( 1405 PWs) bands (ev): -27.3184 -27.3184 -15.1408 -15.1408 -8.4007 -8.4007 -8.2239 -8.2239 -7.2720 -7.2720 -1.7653 -1.7653 -0.8252 -0.8252 7.2802 7.2802 9.1104 9.1104 11.0948 11.0948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1106-0.2214 ( 1413 PWs) bands (ev): -27.3197 -27.3197 -15.1163 -15.1163 -8.4089 -8.4089 -8.2856 -8.2856 -7.2671 -7.2671 -1.7294 -1.7294 -0.8379 -0.8379 7.2810 7.2810 9.5038 9.5038 10.4983 10.4983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -1.2298 ev ! total energy = -64.47927207 Ry Harris-Foulkes estimate = -64.47927208 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -47.56939521 Ry hartree contribution = 27.67993139 Ry xc contribution = -14.36869639 Ry ewald contribution = -30.22089808 Ry smearing contrib. (-TS) = -0.00021379 Ry convergence has been achieved in 9 iterations Writing output data file O2.save init_run : 1.29s CPU 1.43s WALL ( 1 calls) electrons : 48.94s CPU 51.20s WALL ( 1 calls) Called by init_run: wfcinit : 1.25s CPU 1.34s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 43.63s CPU 45.45s WALL ( 10 calls) sum_band : 5.24s CPU 5.44s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.02s WALL ( 10 calls) newd : 0.02s CPU 0.02s WALL ( 10 calls) mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.06s WALL ( 5124 calls) cegterg : 42.94s CPU 44.33s WALL ( 2440 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.32s WALL ( 2440 calls) addusdens : 0.01s CPU 0.02s WALL ( 10 calls) Called by *egterg: h_psi : 25.41s CPU 26.55s WALL ( 9214 calls) s_psi : 0.25s CPU 0.27s WALL ( 9214 calls) g_psi : 0.04s CPU 0.04s WALL ( 6530 calls) cdiaghg : 15.25s CPU 15.56s WALL ( 8726 calls) cegterg:over : 0.84s CPU 0.92s WALL ( 6530 calls) cegterg:upda : 0.87s CPU 0.81s WALL ( 6530 calls) cegterg:last : 0.35s CPU 0.33s WALL ( 2447 calls) cdiaghg:chol : 0.83s CPU 0.89s WALL ( 8726 calls) cdiaghg:inve : 0.20s CPU 0.20s WALL ( 8726 calls) cdiaghg:para : 1.15s CPU 1.17s WALL ( 17452 calls) Called by h_psi: h_psi:vloc : 24.42s CPU 25.57s WALL ( 9214 calls) h_psi:vnl : 0.98s CPU 0.95s WALL ( 9214 calls) add_vuspsi : 0.35s CPU 0.35s WALL ( 9214 calls) General routines calbec : 0.77s CPU 0.76s WALL ( 11654 calls) fft : 0.03s CPU 0.04s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 27.22s CPU 28.54s WALL ( 623912 calls) interpolate : 0.01s CPU 0.02s WALL ( 80 calls) Parallel routines fft_scatter : 12.32s CPU 13.01s WALL ( 624296 calls) PWSCF : 0m53.53s CPU 1m 1.04s WALL This run was terminated on: 21: 2:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=