Program PWSCF v.5.1.1 starts on 16Jul2015 at 15: 9:42 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 12 3 553 258 45 Max 20 13 4 560 275 52 Sum 955 587 191 26739 12819 2345 bravais-lattice index = 14 lattice parameter (alat) = 6.0239 a.u. unit-cell volume = 209.4239 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.023872 celldm(2)= 1.000000 celldm(3)= 1.113971 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.510204 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.510204 0.860053 0.000000 ) a(3) = ( 0.000000 0.000000 1.113971 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.593224 -0.000000 ) b(2) = ( 0.000000 1.162719 -0.000000 ) b(3) = ( 0.000000 0.000000 0.897690 ) PseudoPot. # 1 for F read from file: /home/autes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /home/autes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 F 7.00 18.99840 F( 1.00) Mg 10.00 24.30500 Mg( 1.00) 2 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [0,0,1] 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_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 164 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1282414), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2564828), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.3847242), wk = 0.0035273 k( 5) = ( 0.0000000 0.1291910 -0.0000000), wk = 0.0035273 k( 6) = ( 0.0000000 0.1291910 0.1282414), wk = 0.0070547 k( 7) = ( 0.0000000 0.1291910 0.2564828), wk = 0.0070547 k( 8) = ( 0.0000000 0.1291910 0.3847242), wk = 0.0070547 k( 9) = ( 0.0000000 0.2583819 -0.0000000), wk = 0.0035273 k( 10) = ( 0.0000000 0.2583819 0.1282414), wk = 0.0070547 k( 11) = ( 0.0000000 0.2583819 0.2564828), wk = 0.0070547 k( 12) = ( 0.0000000 0.2583819 0.3847242), wk = 0.0070547 k( 13) = ( 0.0000000 0.3875729 -0.0000000), wk = 0.0035273 k( 14) = ( 0.0000000 0.3875729 0.1282414), wk = 0.0070547 k( 15) = ( 0.0000000 0.3875729 0.2564828), wk = 0.0070547 k( 16) = ( 0.0000000 0.3875729 0.3847242), wk = 0.0070547 k( 17) = ( 0.0000000 0.5167639 -0.0000000), wk = 0.0035273 k( 18) = ( 0.0000000 0.5167639 0.1282414), wk = 0.0070547 k( 19) = ( 0.0000000 0.5167639 0.2564828), wk = 0.0070547 k( 20) = ( 0.0000000 0.5167639 0.3847242), wk = 0.0070547 k( 21) = ( 0.1111111 0.0659138 -0.0000000), wk = 0.0035273 k( 22) = ( 0.1111111 0.0659138 0.1282414), wk = 0.0070547 k( 23) = ( 0.1111111 0.0659138 0.2564828), wk = 0.0070547 k( 24) = ( 0.1111111 0.0659138 0.3847242), wk = 0.0070547 k( 25) = ( 0.1111111 0.1951048 -0.0000000), wk = 0.0035273 k( 26) = ( 0.1111111 0.1951048 0.1282414), wk = 0.0070547 k( 27) = ( 0.1111111 0.1951048 0.2564828), wk = 0.0070547 k( 28) = ( 0.1111111 0.1951048 0.3847242), wk = 0.0070547 k( 29) = ( 0.1111111 0.3242957 -0.0000000), wk = 0.0035273 k( 30) = ( 0.1111111 0.3242957 0.1282414), wk = 0.0070547 k( 31) = ( 0.1111111 0.3242957 0.2564828), wk = 0.0070547 k( 32) = ( 0.1111111 0.3242957 0.3847242), wk = 0.0070547 k( 33) = ( 0.1111111 0.4534867 -0.0000000), wk = 0.0035273 k( 34) = ( 0.1111111 0.4534867 0.1282414), wk = 0.0070547 k( 35) = ( 0.1111111 0.4534867 0.2564828), wk = 0.0070547 k( 36) = ( 0.1111111 0.4534867 0.3847242), wk = 0.0070547 k( 37) = ( 0.1111111 0.5826777 -0.0000000), wk = 0.0035273 k( 38) = ( 0.1111111 0.5826777 0.1282414), wk = 0.0070547 k( 39) = ( 0.1111111 0.5826777 0.2564828), wk = 0.0070547 k( 40) = ( 0.1111111 0.5826777 0.3847242), wk = 0.0070547 k( 41) = ( 0.1111111 -0.4508501 0.0000000), wk = 0.0035273 k( 42) = ( 0.1111111 -0.4508501 0.1282414), wk = 0.0070547 k( 43) = ( 0.1111111 -0.4508501 0.2564828), wk = 0.0070547 k( 44) = ( 0.1111111 -0.4508501 0.3847242), wk = 0.0070547 k( 45) = ( 0.1111111 -0.3216591 0.0000000), wk = 0.0035273 k( 46) = ( 0.1111111 -0.3216591 0.1282414), wk = 0.0070547 k( 47) = ( 0.1111111 -0.3216591 0.2564828), wk = 0.0070547 k( 48) = ( 0.1111111 -0.3216591 0.3847242), wk = 0.0070547 k( 49) = ( 0.1111111 -0.1924682 0.0000000), wk = 0.0035273 k( 50) = ( 0.1111111 -0.1924682 0.1282414), wk = 0.0070547 k( 51) = ( 0.1111111 -0.1924682 0.2564828), wk = 0.0070547 k( 52) = ( 0.1111111 -0.1924682 0.3847242), wk = 0.0070547 k( 53) = ( 0.1111111 -0.0632772 0.0000000), wk = 0.0035273 k( 54) = ( 0.1111111 -0.0632772 0.1282414), wk = 0.0070547 k( 55) = ( 0.1111111 -0.0632772 0.2564828), wk = 0.0070547 k( 56) = ( 0.1111111 -0.0632772 0.3847242), wk = 0.0070547 k( 57) = ( 0.2222222 0.1318276 -0.0000000), wk = 0.0035273 k( 58) = ( 0.2222222 0.1318276 0.1282414), wk = 0.0070547 k( 59) = ( 0.2222222 0.1318276 0.2564828), wk = 0.0070547 k( 60) = ( 0.2222222 0.1318276 0.3847242), wk = 0.0070547 k( 61) = ( 0.2222222 0.2610186 -0.0000000), wk = 0.0035273 k( 62) = ( 0.2222222 0.2610186 0.1282414), wk = 0.0070547 k( 63) = ( 0.2222222 0.2610186 0.2564828), wk = 0.0070547 k( 64) = ( 0.2222222 0.2610186 0.3847242), wk = 0.0070547 k( 65) = ( 0.2222222 0.3902095 -0.0000000), wk = 0.0035273 k( 66) = ( 0.2222222 0.3902095 0.1282414), wk = 0.0070547 k( 67) = ( 0.2222222 0.3902095 0.2564828), wk = 0.0070547 k( 68) = ( 0.2222222 0.3902095 0.3847242), wk = 0.0070547 k( 69) = ( 0.2222222 0.5194005 -0.0000000), wk = 0.0035273 k( 70) = ( 0.2222222 0.5194005 0.1282414), wk = 0.0070547 k( 71) = ( 0.2222222 0.5194005 0.2564828), wk = 0.0070547 k( 72) = ( 0.2222222 0.5194005 0.3847242), wk = 0.0070547 k( 73) = ( 0.2222222 0.6485915 -0.0000000), wk = 0.0035273 k( 74) = ( 0.2222222 0.6485915 0.1282414), wk = 0.0070547 k( 75) = ( 0.2222222 0.6485915 0.2564828), wk = 0.0070547 k( 76) = ( 0.2222222 0.6485915 0.3847242), wk = 0.0070547 k( 77) = ( 0.2222222 -0.3849363 0.0000000), wk = 0.0035273 k( 78) = ( 0.2222222 -0.3849363 0.1282414), wk = 0.0070547 k( 79) = ( 0.2222222 -0.3849363 0.2564828), wk = 0.0070547 k( 80) = ( 0.2222222 -0.3849363 0.3847242), wk = 0.0070547 k( 81) = ( 0.2222222 -0.2557453 0.0000000), wk = 0.0035273 k( 82) = ( 0.2222222 -0.2557453 0.1282414), wk = 0.0070547 k( 83) = ( 0.2222222 -0.2557453 0.2564828), wk = 0.0070547 k( 84) = ( 0.2222222 -0.2557453 0.3847242), wk = 0.0070547 k( 85) = ( 0.2222222 -0.1265544 -0.0000000), wk = 0.0035273 k( 86) = ( 0.2222222 -0.1265544 0.1282414), wk = 0.0070547 k( 87) = ( 0.2222222 -0.1265544 0.2564828), wk = 0.0070547 k( 88) = ( 0.2222222 -0.1265544 0.3847242), wk = 0.0070547 k( 89) = ( 0.2222222 0.0026366 -0.0000000), wk = 0.0035273 k( 90) = ( 0.2222222 0.0026366 0.1282414), wk = 0.0070547 k( 91) = ( 0.2222222 0.0026366 0.2564828), wk = 0.0070547 k( 92) = ( 0.2222222 0.0026366 0.3847242), wk = 0.0070547 k( 93) = ( 0.3333333 0.1977414 -0.0000000), wk = 0.0035273 k( 94) = ( 0.3333333 0.1977414 0.1282414), wk = 0.0070547 k( 95) = ( 0.3333333 0.1977414 0.2564828), wk = 0.0070547 k( 96) = ( 0.3333333 0.1977414 0.3847242), wk = 0.0070547 k( 97) = ( 0.3333333 0.3269324 -0.0000000), wk = 0.0035273 k( 98) = ( 0.3333333 0.3269324 0.1282414), wk = 0.0070547 k( 99) = ( 0.3333333 0.3269324 0.2564828), wk = 0.0070547 k( 100) = ( 0.3333333 0.3269324 0.3847242), wk = 0.0070547 k( 101) = ( 0.3333333 0.4561233 -0.0000000), wk = 0.0035273 k( 102) = ( 0.3333333 0.4561233 0.1282414), wk = 0.0070547 k( 103) = ( 0.3333333 0.4561233 0.2564828), wk = 0.0070547 k( 104) = ( 0.3333333 0.4561233 0.3847242), wk = 0.0070547 k( 105) = ( 0.3333333 0.5853143 -0.0000000), wk = 0.0035273 k( 106) = ( 0.3333333 0.5853143 0.1282414), wk = 0.0070547 k( 107) = ( 0.3333333 0.5853143 0.2564828), wk = 0.0070547 k( 108) = ( 0.3333333 0.5853143 0.3847242), wk = 0.0070547 k( 109) = ( 0.3333333 0.7145053 -0.0000000), wk = 0.0035273 k( 110) = ( 0.3333333 0.7145053 0.1282414), wk = 0.0070547 k( 111) = ( 0.3333333 0.7145053 0.2564828), wk = 0.0070547 k( 112) = ( 0.3333333 0.7145053 0.3847242), wk = 0.0070547 k( 113) = ( 0.3333333 -0.3190225 0.0000000), wk = 0.0035273 k( 114) = ( 0.3333333 -0.3190225 0.1282414), wk = 0.0070547 k( 115) = ( 0.3333333 -0.3190225 0.2564828), wk = 0.0070547 k( 116) = ( 0.3333333 -0.3190225 0.3847242), wk = 0.0070547 k( 117) = ( 0.3333333 -0.1898315 0.0000000), wk = 0.0035273 k( 118) = ( 0.3333333 -0.1898315 0.1282414), wk = 0.0070547 k( 119) = ( 0.3333333 -0.1898315 0.2564828), wk = 0.0070547 k( 120) = ( 0.3333333 -0.1898315 0.3847242), wk = 0.0070547 k( 121) = ( 0.3333333 -0.0606406 -0.0000000), wk = 0.0035273 k( 122) = ( 0.3333333 -0.0606406 0.1282414), wk = 0.0070547 k( 123) = ( 0.3333333 -0.0606406 0.2564828), wk = 0.0070547 k( 124) = ( 0.3333333 -0.0606406 0.3847242), wk = 0.0070547 k( 125) = ( 0.3333333 0.0685504 -0.0000000), wk = 0.0035273 k( 126) = ( 0.3333333 0.0685504 0.1282414), wk = 0.0070547 k( 127) = ( 0.3333333 0.0685504 0.2564828), wk = 0.0070547 k( 128) = ( 0.3333333 0.0685504 0.3847242), wk = 0.0070547 k( 129) = ( 0.4444444 0.2636552 -0.0000000), wk = 0.0035273 k( 130) = ( 0.4444444 0.2636552 0.1282414), wk = 0.0070547 k( 131) = ( 0.4444444 0.2636552 0.2564828), wk = 0.0070547 k( 132) = ( 0.4444444 0.2636552 0.3847242), wk = 0.0070547 k( 133) = ( 0.4444444 0.3928462 -0.0000000), wk = 0.0035273 k( 134) = ( 0.4444444 0.3928462 0.1282414), wk = 0.0070547 k( 135) = ( 0.4444444 0.3928462 0.2564828), wk = 0.0070547 k( 136) = ( 0.4444444 0.3928462 0.3847242), wk = 0.0070547 k( 137) = ( 0.4444444 0.5220371 -0.0000000), wk = 0.0035273 k( 138) = ( 0.4444444 0.5220371 0.1282414), wk = 0.0070547 k( 139) = ( 0.4444444 0.5220371 0.2564828), wk = 0.0070547 k( 140) = ( 0.4444444 0.5220371 0.3847242), wk = 0.0070547 k( 141) = ( 0.4444444 0.6512281 -0.0000000), wk = 0.0035273 k( 142) = ( 0.4444444 0.6512281 0.1282414), wk = 0.0070547 k( 143) = ( 0.4444444 0.6512281 0.2564828), wk = 0.0070547 k( 144) = ( 0.4444444 0.6512281 0.3847242), wk = 0.0070547 k( 145) = ( 0.4444444 0.7804191 -0.0000000), wk = 0.0035273 k( 146) = ( 0.4444444 0.7804191 0.1282414), wk = 0.0070547 k( 147) = ( 0.4444444 0.7804191 0.2564828), wk = 0.0070547 k( 148) = ( 0.4444444 0.7804191 0.3847242), wk = 0.0070547 k( 149) = ( 0.4444444 -0.2531087 -0.0000000), wk = 0.0035273 k( 150) = ( 0.4444444 -0.2531087 0.1282414), wk = 0.0070547 k( 151) = ( 0.4444444 -0.2531087 0.2564828), wk = 0.0070547 k( 152) = ( 0.4444444 -0.2531087 0.3847242), wk = 0.0070547 k( 153) = ( 0.4444444 -0.1239177 -0.0000000), wk = 0.0035273 k( 154) = ( 0.4444444 -0.1239177 0.1282414), wk = 0.0070547 k( 155) = ( 0.4444444 -0.1239177 0.2564828), wk = 0.0070547 k( 156) = ( 0.4444444 -0.1239177 0.3847242), wk = 0.0070547 k( 157) = ( 0.4444444 0.0052732 -0.0000000), wk = 0.0035273 k( 158) = ( 0.4444444 0.0052732 0.1282414), wk = 0.0070547 k( 159) = ( 0.4444444 0.0052732 0.2564828), wk = 0.0070547 k( 160) = ( 0.4444444 0.0052732 0.3847242), wk = 0.0070547 k( 161) = ( 0.4444444 0.1344642 -0.0000000), wk = 0.0035273 k( 162) = ( 0.4444444 0.1344642 0.1282414), wk = 0.0070547 k( 163) = ( 0.4444444 0.1344642 0.2564828), wk = 0.0070547 k( 164) = ( 0.4444444 0.1344642 0.3847242), wk = 0.0070547 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0035273 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0035273 k( 6) = ( 0.0000000 0.1111111 0.1428571), wk = 0.0070547 k( 7) = ( 0.0000000 0.1111111 0.2857143), wk = 0.0070547 k( 8) = ( 0.0000000 0.1111111 0.4285714), wk = 0.0070547 k( 9) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0035273 k( 10) = ( 0.0000000 0.2222222 0.1428571), wk = 0.0070547 k( 11) = ( 0.0000000 0.2222222 0.2857143), wk = 0.0070547 k( 12) = ( 0.0000000 0.2222222 0.4285714), wk = 0.0070547 k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0035273 k( 14) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0070547 k( 15) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0070547 k( 16) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0070547 k( 17) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0035273 k( 18) = ( 0.0000000 0.4444444 0.1428571), wk = 0.0070547 k( 19) = ( 0.0000000 0.4444444 0.2857143), wk = 0.0070547 k( 20) = ( 0.0000000 0.4444444 0.4285714), wk = 0.0070547 k( 21) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0035273 k( 22) = ( 0.1111111 0.0000000 0.1428571), wk = 0.0070547 k( 23) = ( 0.1111111 0.0000000 0.2857143), wk = 0.0070547 k( 24) = ( 0.1111111 0.0000000 0.4285714), wk = 0.0070547 k( 25) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0035273 k( 26) = ( 0.1111111 0.1111111 0.1428571), wk = 0.0070547 k( 27) = ( 0.1111111 0.1111111 0.2857143), wk = 0.0070547 k( 28) = ( 0.1111111 0.1111111 0.4285714), wk = 0.0070547 k( 29) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0035273 k( 30) = ( 0.1111111 0.2222222 0.1428571), wk = 0.0070547 k( 31) = ( 0.1111111 0.2222222 0.2857143), wk = 0.0070547 k( 32) = ( 0.1111111 0.2222222 0.4285714), wk = 0.0070547 k( 33) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0035273 k( 34) = ( 0.1111111 0.3333333 0.1428571), wk = 0.0070547 k( 35) = ( 0.1111111 0.3333333 0.2857143), wk = 0.0070547 k( 36) = ( 0.1111111 0.3333333 0.4285714), wk = 0.0070547 k( 37) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0035273 k( 38) = ( 0.1111111 0.4444444 0.1428571), wk = 0.0070547 k( 39) = ( 0.1111111 0.4444444 0.2857143), wk = 0.0070547 k( 40) = ( 0.1111111 0.4444444 0.4285714), wk = 0.0070547 k( 41) = ( 0.1111111 -0.4444444 0.0000000), wk = 0.0035273 k( 42) = ( 0.1111111 -0.4444444 0.1428571), wk = 0.0070547 k( 43) = ( 0.1111111 -0.4444444 0.2857143), wk = 0.0070547 k( 44) = ( 0.1111111 -0.4444444 0.4285714), wk = 0.0070547 k( 45) = ( 0.1111111 -0.3333333 0.0000000), wk = 0.0035273 k( 46) = ( 0.1111111 -0.3333333 0.1428571), wk = 0.0070547 k( 47) = ( 0.1111111 -0.3333333 0.2857143), wk = 0.0070547 k( 48) = ( 0.1111111 -0.3333333 0.4285714), wk = 0.0070547 k( 49) = ( 0.1111111 -0.2222222 0.0000000), wk = 0.0035273 k( 50) = ( 0.1111111 -0.2222222 0.1428571), wk = 0.0070547 k( 51) = ( 0.1111111 -0.2222222 0.2857143), wk = 0.0070547 k( 52) = ( 0.1111111 -0.2222222 0.4285714), wk = 0.0070547 k( 53) = ( 0.1111111 -0.1111111 -0.0000000), wk = 0.0035273 k( 54) = ( 0.1111111 -0.1111111 0.1428571), wk = 0.0070547 k( 55) = ( 0.1111111 -0.1111111 0.2857143), wk = 0.0070547 k( 56) = ( 0.1111111 -0.1111111 0.4285714), wk = 0.0070547 k( 57) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0035273 k( 58) = ( 0.2222222 0.0000000 0.1428571), wk = 0.0070547 k( 59) = ( 0.2222222 0.0000000 0.2857143), wk = 0.0070547 k( 60) = ( 0.2222222 0.0000000 0.4285714), wk = 0.0070547 k( 61) = ( 0.2222222 0.1111111 -0.0000000), wk = 0.0035273 k( 62) = ( 0.2222222 0.1111111 0.1428571), wk = 0.0070547 k( 63) = ( 0.2222222 0.1111111 0.2857143), wk = 0.0070547 k( 64) = ( 0.2222222 0.1111111 0.4285714), wk = 0.0070547 k( 65) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0035273 k( 66) = ( 0.2222222 0.2222222 0.1428571), wk = 0.0070547 k( 67) = ( 0.2222222 0.2222222 0.2857143), wk = 0.0070547 k( 68) = ( 0.2222222 0.2222222 0.4285714), wk = 0.0070547 k( 69) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0035273 k( 70) = ( 0.2222222 0.3333333 0.1428571), wk = 0.0070547 k( 71) = ( 0.2222222 0.3333333 0.2857143), wk = 0.0070547 k( 72) = ( 0.2222222 0.3333333 0.4285714), wk = 0.0070547 k( 73) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0035273 k( 74) = ( 0.2222222 0.4444444 0.1428571), wk = 0.0070547 k( 75) = ( 0.2222222 0.4444444 0.2857143), wk = 0.0070547 k( 76) = ( 0.2222222 0.4444444 0.4285714), wk = 0.0070547 k( 77) = ( 0.2222222 -0.4444444 0.0000000), wk = 0.0035273 k( 78) = ( 0.2222222 -0.4444444 0.1428571), wk = 0.0070547 k( 79) = ( 0.2222222 -0.4444444 0.2857143), wk = 0.0070547 k( 80) = ( 0.2222222 -0.4444444 0.4285714), wk = 0.0070547 k( 81) = ( 0.2222222 -0.3333333 0.0000000), wk = 0.0035273 k( 82) = ( 0.2222222 -0.3333333 0.1428571), wk = 0.0070547 k( 83) = ( 0.2222222 -0.3333333 0.2857143), wk = 0.0070547 k( 84) = ( 0.2222222 -0.3333333 0.4285714), wk = 0.0070547 k( 85) = ( 0.2222222 -0.2222222 0.0000000), wk = 0.0035273 k( 86) = ( 0.2222222 -0.2222222 0.1428571), wk = 0.0070547 k( 87) = ( 0.2222222 -0.2222222 0.2857143), wk = 0.0070547 k( 88) = ( 0.2222222 -0.2222222 0.4285714), wk = 0.0070547 k( 89) = ( 0.2222222 -0.1111111 -0.0000000), wk = 0.0035273 k( 90) = ( 0.2222222 -0.1111111 0.1428571), wk = 0.0070547 k( 91) = ( 0.2222222 -0.1111111 0.2857143), wk = 0.0070547 k( 92) = ( 0.2222222 -0.1111111 0.4285714), wk = 0.0070547 k( 93) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0035273 k( 94) = ( 0.3333333 0.0000000 0.1428571), wk = 0.0070547 k( 95) = ( 0.3333333 0.0000000 0.2857143), wk = 0.0070547 k( 96) = ( 0.3333333 0.0000000 0.4285714), wk = 0.0070547 k( 97) = ( 0.3333333 0.1111111 0.0000000), wk = 0.0035273 k( 98) = ( 0.3333333 0.1111111 0.1428571), wk = 0.0070547 k( 99) = ( 0.3333333 0.1111111 0.2857143), wk = 0.0070547 k( 100) = ( 0.3333333 0.1111111 0.4285714), wk = 0.0070547 k( 101) = ( 0.3333333 0.2222222 0.0000000), wk = 0.0035273 k( 102) = ( 0.3333333 0.2222222 0.1428571), wk = 0.0070547 k( 103) = ( 0.3333333 0.2222222 0.2857143), wk = 0.0070547 k( 104) = ( 0.3333333 0.2222222 0.4285714), wk = 0.0070547 k( 105) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035273 k( 106) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0070547 k( 107) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0070547 k( 108) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0070547 k( 109) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0035273 k( 110) = ( 0.3333333 0.4444444 0.1428571), wk = 0.0070547 k( 111) = ( 0.3333333 0.4444444 0.2857143), wk = 0.0070547 k( 112) = ( 0.3333333 0.4444444 0.4285714), wk = 0.0070547 k( 113) = ( 0.3333333 -0.4444444 0.0000000), wk = 0.0035273 k( 114) = ( 0.3333333 -0.4444444 0.1428571), wk = 0.0070547 k( 115) = ( 0.3333333 -0.4444444 0.2857143), wk = 0.0070547 k( 116) = ( 0.3333333 -0.4444444 0.4285714), wk = 0.0070547 k( 117) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0035273 k( 118) = ( 0.3333333 -0.3333333 0.1428571), wk = 0.0070547 k( 119) = ( 0.3333333 -0.3333333 0.2857143), wk = 0.0070547 k( 120) = ( 0.3333333 -0.3333333 0.4285714), wk = 0.0070547 k( 121) = ( 0.3333333 -0.2222222 0.0000000), wk = 0.0035273 k( 122) = ( 0.3333333 -0.2222222 0.1428571), wk = 0.0070547 k( 123) = ( 0.3333333 -0.2222222 0.2857143), wk = 0.0070547 k( 124) = ( 0.3333333 -0.2222222 0.4285714), wk = 0.0070547 k( 125) = ( 0.3333333 -0.1111111 0.0000000), wk = 0.0035273 k( 126) = ( 0.3333333 -0.1111111 0.1428571), wk = 0.0070547 k( 127) = ( 0.3333333 -0.1111111 0.2857143), wk = 0.0070547 k( 128) = ( 0.3333333 -0.1111111 0.4285714), wk = 0.0070547 k( 129) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0035273 k( 130) = ( 0.4444444 0.0000000 0.1428571), wk = 0.0070547 k( 131) = ( 0.4444444 0.0000000 0.2857143), wk = 0.0070547 k( 132) = ( 0.4444444 0.0000000 0.4285714), wk = 0.0070547 k( 133) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0035273 k( 134) = ( 0.4444444 0.1111111 0.1428571), wk = 0.0070547 k( 135) = ( 0.4444444 0.1111111 0.2857143), wk = 0.0070547 k( 136) = ( 0.4444444 0.1111111 0.4285714), wk = 0.0070547 k( 137) = ( 0.4444444 0.2222222 -0.0000000), wk = 0.0035273 k( 138) = ( 0.4444444 0.2222222 0.1428571), wk = 0.0070547 k( 139) = ( 0.4444444 0.2222222 0.2857143), wk = 0.0070547 k( 140) = ( 0.4444444 0.2222222 0.4285714), wk = 0.0070547 k( 141) = ( 0.4444444 0.3333333 -0.0000000), wk = 0.0035273 k( 142) = ( 0.4444444 0.3333333 0.1428571), wk = 0.0070547 k( 143) = ( 0.4444444 0.3333333 0.2857143), wk = 0.0070547 k( 144) = ( 0.4444444 0.3333333 0.4285714), wk = 0.0070547 k( 145) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0035273 k( 146) = ( 0.4444444 0.4444444 0.1428571), wk = 0.0070547 k( 147) = ( 0.4444444 0.4444444 0.2857143), wk = 0.0070547 k( 148) = ( 0.4444444 0.4444444 0.4285714), wk = 0.0070547 k( 149) = ( 0.4444444 -0.4444444 0.0000000), wk = 0.0035273 k( 150) = ( 0.4444444 -0.4444444 0.1428571), wk = 0.0070547 k( 151) = ( 0.4444444 -0.4444444 0.2857143), wk = 0.0070547 k( 152) = ( 0.4444444 -0.4444444 0.4285714), wk = 0.0070547 k( 153) = ( 0.4444444 -0.3333333 0.0000000), wk = 0.0035273 k( 154) = ( 0.4444444 -0.3333333 0.1428571), wk = 0.0070547 k( 155) = ( 0.4444444 -0.3333333 0.2857143), wk = 0.0070547 k( 156) = ( 0.4444444 -0.3333333 0.4285714), wk = 0.0070547 k( 157) = ( 0.4444444 -0.2222222 0.0000000), wk = 0.0035273 k( 158) = ( 0.4444444 -0.2222222 0.1428571), wk = 0.0070547 k( 159) = ( 0.4444444 -0.2222222 0.2857143), wk = 0.0070547 k( 160) = ( 0.4444444 -0.2222222 0.4285714), wk = 0.0070547 k( 161) = ( 0.4444444 -0.1111111 -0.0000000), wk = 0.0035273 k( 162) = ( 0.4444444 -0.1111111 0.1428571), wk = 0.0070547 k( 163) = ( 0.4444444 -0.1111111 0.2857143), wk = 0.0070547 k( 164) = ( 0.4444444 -0.1111111 0.4285714), wk = 0.0070547 Dense grid: 26739 G-vectors FFT dimensions: ( 40, 40, 45) Smooth grid: 12819 G-vectors FFT dimensions: ( 30, 30, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 76, 32) NL pseudopotentials 0.02 Mb ( 38, 42) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 556) G-vector shells 0.00 Mb ( 268) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 76, 128) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 0.04 Mb ( 42, 2, 32) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000018 0.000000 Initial potential from superposition of free atoms starting charge 23.99908, renormalised to 24.00000 Starting wfc are 26 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 62.4 secs per-process dynamical memory: 22.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 82.9 secs total energy = -221.10853018 Ry Harris-Foulkes estimate = -221.55181151 Ry estimated scf accuracy < 1.07459385 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.48E-03, avg # of iterations = 2.0 total cpu time spent up to now is 92.3 secs total energy = -221.19539467 Ry Harris-Foulkes estimate = -221.22619862 Ry estimated scf accuracy < 0.08537066 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-04, avg # of iterations = 2.0 total cpu time spent up to now is 102.0 secs total energy = -221.20276958 Ry Harris-Foulkes estimate = -221.20793625 Ry estimated scf accuracy < 0.01647480 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.86E-05, avg # of iterations = 2.4 total cpu time spent up to now is 111.8 secs total energy = -221.20514820 Ry Harris-Foulkes estimate = -221.20739561 Ry estimated scf accuracy < 0.01119425 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.66E-05, avg # of iterations = 1.0 total cpu time spent up to now is 119.3 secs total energy = -221.20421276 Ry Harris-Foulkes estimate = -221.20553233 Ry estimated scf accuracy < 0.00371645 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 2.0 total cpu time spent up to now is 131.3 secs total energy = -221.20474484 Ry Harris-Foulkes estimate = -221.20474825 Ry estimated scf accuracy < 0.00005541 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 3.1 total cpu time spent up to now is 142.6 secs total energy = -221.20476039 Ry Harris-Foulkes estimate = -221.20475831 Ry estimated scf accuracy < 0.00000791 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 2.0 total cpu time spent up to now is 155.2 secs total energy = -221.20476081 Ry Harris-Foulkes estimate = -221.20476202 Ry estimated scf accuracy < 0.00000637 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.66E-08, avg # of iterations = 2.0 total cpu time spent up to now is 164.2 secs total energy = -221.20476196 Ry Harris-Foulkes estimate = -221.20476170 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.07E-10, avg # of iterations = 2.2 total cpu time spent up to now is 177.6 secs total energy = -221.20476212 Ry Harris-Foulkes estimate = -221.20476198 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.88E-11, avg # of iterations = 2.0 total cpu time spent up to now is 187.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev): -72.8827 -72.8827 -43.2741 -43.2741 -37.0637 -37.0637 -36.8805 -36.8805 -16.4370 -16.4370 -14.8142 -14.8142 -2.2267 -2.2267 -2.1506 -2.1506 2.5853 2.5853 2.9378 2.9378 3.3578 3.3578 7.6291 7.6291 8.6234 8.6234 15.3263 15.3263 18.9961 18.9961 20.4508 20.4508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1282 ( 1607 PWs) bands (ev): -72.8829 -72.8829 -43.2743 -43.2743 -37.0643 -37.0643 -36.8810 -36.8810 -16.3750 -16.3738 -14.8799 -14.8785 -2.2199 -2.2197 -2.1360 -2.1356 2.3364 2.3376 2.9318 2.9319 3.3775 3.3783 7.7084 7.7141 8.9502 8.9549 14.9871 14.9884 19.3499 19.3550 20.7032 20.7037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2565 ( 1624 PWs) bands (ev): -72.8831 -72.8831 -43.2749 -43.2749 -37.0656 -37.0656 -36.8821 -36.8821 -16.2091 -16.2071 -15.0522 -15.0500 -2.2041 -2.2039 -2.0950 -2.0944 1.8401 1.8408 2.9195 2.9196 3.4231 3.4236 7.7588 7.7628 9.9165 9.9191 14.0225 14.0225 20.4574 20.4626 21.4167 21.4179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3847 ( 1636 PWs) bands (ev): -72.8831 -72.8831 -43.2749 -43.2749 -37.0666 -37.0666 -36.8830 -36.8830 -16.0253 -16.0239 -15.2399 -15.2385 -2.1920 -2.1919 -2.0524 -2.0521 1.4811 1.4813 2.9095 2.9095 3.4606 3.4608 7.7547 7.7559 11.2309 11.2311 12.6956 12.6962 21.2967 21.2968 21.6329 21.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1292-0.0000 ( 1595 PWs) bands (ev): -72.8827 -72.8827 -43.2767 -43.2767 -37.0650 -37.0648 -36.8819 -36.8819 -16.3832 -16.3822 -14.8164 -14.8164 -2.2893 -2.2869 -2.1307 -2.1304 2.5636 2.5639 2.7137 2.7177 3.3197 3.3244 7.4725 7.4782 9.1183 9.1225 15.5772 15.5780 18.9461 18.9463 19.2427 19.2516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1292 0.1282 ( 1594 PWs) bands (ev): -72.8827 -72.8826 -43.2767 -43.2767 -37.0655 -37.0653 -36.8824 -36.8824 -16.3243 -16.3228 -14.8771 -14.8758 -2.2974 -2.2926 -2.1171 -2.1127 2.3152 2.3156 2.7534 2.7565 3.3376 3.3413 7.5650 7.5709 9.4014 9.4054 15.2455 15.2467 18.9119 18.9216 19.7177 19.7220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1292 0.2565 ( 1616 PWs) bands (ev): -72.8827 -72.8827 -43.2769 -43.2768 -37.0667 -37.0666 -36.8835 -36.8835 -16.1687 -16.1668 -15.0357 -15.0336 -2.2996 -2.2942 -2.0927 -2.0877 1.8717 1.8722 2.7764 2.7769 3.3797 3.3806 7.6666 7.6711 10.2457 10.2480 14.2572 14.2577 19.2955 19.3079 20.7141 20.7160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1292 0.3847 ( 1624 PWs) bands (ev): -72.8827 -72.8827 -43.2770 -43.2769 -37.0676 -37.0675 -36.8843 -36.8843 -16.0000 -15.9989 -15.2059 -15.2042 -2.2876 -2.2839 -2.0790 -2.0767 1.5593 1.5596 2.7835 2.7851 3.4138 3.4154 7.6923 7.6950 11.4558 11.4572 12.9260 12.9273 19.7112 19.7251 21.7865 21.7895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2584-0.0000 ( 1602 PWs) bands (ev): -72.8820 -72.8820 -43.2826 -43.2825 -37.0684 -37.0682 -36.8855 -36.8855 -16.2392 -16.2376 -14.8276 -14.8274 -2.4559 -2.4526 -2.0686 -2.0684 2.2121 2.2154 2.5166 2.5168 3.2435 3.2468 7.2657 7.2719 10.1900 10.1931 16.0404 16.0441 17.7458 17.7523 18.7836 18.7836 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2584 0.1282 ( 1603 PWs) bands (ev): -72.8819 -72.8819 -43.2825 -43.2824 -37.0688 -37.0686 -36.8860 -36.8859 -16.1903 -16.1886 -14.8742 -14.8733 -2.4753 -2.4678 -2.0803 -2.0726 2.1582 2.1621 2.4473 2.4516 3.2583 3.2638 7.3469 7.3530 10.4088 10.4115 15.8574 15.8595 17.5380 17.5488 18.9827 18.9846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2584 0.2565 ( 1610 PWs) bands (ev): -72.8819 -72.8819 -43.2825 -43.2825 -37.0698 -37.0696 -36.8869 -36.8869 -16.0643 -16.0627 -14.9947 -14.9931 -2.5024 -2.4932 -2.1123 -2.1026 1.9307 1.9347 2.4429 2.4449 3.2885 3.2922 7.4753 7.4803 11.0579 11.0600 14.8759 14.8779 17.7091 17.7216 19.7092 19.7112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2584 0.3847 ( 1600 PWs) bands (ev): -72.8818 -72.8818 -43.2823 -43.2822 -37.0704 -37.0702 -36.8876 -36.8876 -15.9360 -15.9352 -15.1181 -15.1162 -2.5070 -2.5011 -2.1498 -2.1451 1.7399 1.7415 2.4750 2.4766 3.3123 3.3143 7.5380 7.5416 12.0201 12.0229 13.5685 13.5712 18.1381 18.1509 20.6575 20.6615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3876-0.0000 ( 1603 PWs) bands (ev): -72.8812 -72.8812 -43.2891 -43.2891 -37.0724 -37.0723 -36.8892 -36.8892 -16.0598 -16.0582 -14.8536 -14.8533 -2.6468 -2.6440 -1.9942 -1.9941 1.7374 1.7390 2.4590 2.4591 3.1630 3.1647 7.1088 7.1134 11.4592 11.4597 15.5614 15.5698 17.3804 17.3814 18.5333 18.5333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3876 0.1282 ( 1601 PWs) bands (ev): -72.8812 -72.8812 -43.2892 -43.2891 -37.0727 -37.0725 -36.8895 -36.8895 -16.0256 -16.0242 -14.8808 -14.8804 -2.6715 -2.6635 -2.0403 -2.0306 1.7906 1.7967 2.3544 2.3621 3.1790 3.1878 7.1734 7.1785 11.6154 11.6161 15.7759 15.7842 16.9825 16.9873 18.3008 18.3027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3876 0.2565 ( 1599 PWs) bands (ev): -72.8811 -72.8811 -43.2890 -43.2890 -37.0734 -37.0733 -36.8904 -36.8904 -15.9413 -15.9403 -14.9499 -14.9490 -2.7140 -2.7035 -2.1430 -2.1305 1.8902 1.9023 2.1903 2.2000 3.2004 3.2081 7.2915 7.2963 12.0677 12.0696 15.6331 15.6380 16.3704 16.3804 18.8085 18.8117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3876 0.3847 ( 1602 PWs) bands (ev): -72.8811 -72.8811 -43.2890 -43.2890 -37.0740 -37.0739 -36.8911 -36.8911 -15.8629 -15.8625 -15.0162 -15.0146 -2.7338 -2.7277 -2.2321 -2.2261 1.9143 1.9210 2.1492 2.1541 3.2095 3.2125 7.3622 7.3654 12.6977 12.7004 14.4476 14.4515 16.9628 16.9727 19.4632 19.4665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5168-0.0000 ( 1611 PWs) bands (ev): -72.8807 -72.8807 -43.2935 -43.2935 -37.0752 -37.0752 -36.8914 -36.8914 -15.9293 -15.9286 -14.8822 -14.8820 -2.7718 -2.7707 -1.9444 -1.9443 1.4650 1.4654 2.4221 2.4221 3.1118 3.1123 7.0221 7.0238 12.6047 12.6063 14.5899 14.5950 17.4165 17.4170 18.3340 18.3340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5168 0.1282 ( 1606 PWs) bands (ev): -72.8807 -72.8807 -43.2934 -43.2934 -37.0754 -37.0754 -36.8918 -36.8918 -15.9081 -15.9075 -14.8936 -14.8935 -2.7990 -2.7911 -2.0146 -2.0038 1.5486 1.5558 2.3246 2.3348 3.1308 3.1421 7.0764 7.0802 12.7012 12.7034 14.8054 14.8114 17.3959 17.4003 17.7861 17.7867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5168 0.2565 ( 1600 PWs) bands (ev): -72.8806 -72.8806 -43.2933 -43.2933 -37.0760 -37.0760 -36.8926 -36.8926 -15.8581 -15.8577 -14.9220 -14.9217 -2.8470 -2.8362 -2.1647 -2.1506 1.7392 1.7519 2.1653 2.1773 3.1485 3.1594 7.1804 7.1848 12.9482 12.9510 15.3435 15.3504 16.2671 16.2717 18.2962 18.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5168 0.3847 ( 1599 PWs) bands (ev): -72.8806 -72.8806 -43.2933 -43.2932 -37.0765 -37.0765 -36.8933 -36.8933 -15.8148 -15.8147 -14.9479 -14.9473 -2.8722 -2.8666 -2.2864 -2.2796 1.9072 1.9210 2.0543 2.0666 3.1463 3.1505 7.2465 7.2486 13.2160 13.2178 15.1776 15.1811 16.2992 16.3037 18.6277 18.6314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0659-0.0000 ( 1595 PWs) bands (ev): -72.8827 -72.8827 -43.2767 -43.2767 -37.0650 -37.0648 -36.8819 -36.8819 -16.3832 -16.3822 -14.8164 -14.8164 -2.2893 -2.2869 -2.1307 -2.1304 2.5636 2.5639 2.7137 2.7177 3.3197 3.3244 7.4725 7.4782 9.1183 9.1225 15.5772 15.5780 18.9461 18.9463 19.2427 19.2516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0659 0.1282 ( 1594 PWs) bands (ev): -72.8827 -72.8826 -43.2767 -43.2767 -37.0655 -37.0653 -36.8824 -36.8824 -16.3243 -16.3228 -14.8771 -14.8758 -2.2974 -2.2926 -2.1171 -2.1127 2.3152 2.3156 2.7534 2.7565 3.3376 3.3413 7.5650 7.5709 9.4014 9.4054 15.2455 15.2467 18.9119 18.9216 19.7177 19.7220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0659 0.2565 ( 1616 PWs) bands (ev): -72.8827 -72.8827 -43.2769 -43.2768 -37.0667 -37.0666 -36.8835 -36.8835 -16.1687 -16.1668 -15.0357 -15.0336 -2.2996 -2.2942 -2.0927 -2.0877 1.8717 1.8722 2.7764 2.7769 3.3797 3.3806 7.6666 7.6711 10.2457 10.2480 14.2572 14.2577 19.2955 19.3079 20.7141 20.7160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0659 0.3847 ( 1624 PWs) bands (ev): -72.8827 -72.8827 -43.2770 -43.2769 -37.0676 -37.0675 -36.8843 -36.8843 -16.0000 -15.9989 -15.2059 -15.2042 -2.2876 -2.2839 -2.0790 -2.0767 1.5593 1.5596 2.7835 2.7851 3.4138 3.4154 7.6923 7.6950 11.4558 11.4572 12.9260 12.9273 19.7112 19.7251 21.7865 21.7895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1951-0.0000 ( 1595 PWs) bands (ev): -72.8822 -72.8822 -43.2786 -43.2785 -37.0679 -37.0676 -36.8850 -36.8850 -16.2885 -16.2866 -14.8229 -14.8228 -2.4672 -2.4632 -2.0795 -2.0792 2.2432 2.2475 2.5273 2.5276 3.3257 3.3303 7.6121 7.6231 9.6864 9.6940 15.9728 15.9771 18.2959 18.3080 18.7807 18.7808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1951 0.1282 ( 1598 PWs) bands (ev): -72.8822 -72.8822 -43.2786 -43.2785 -37.0684 -37.0682 -36.8855 -36.8855 -16.2358 -16.2339 -14.8752 -14.8741 -2.4853 -2.4812 -2.0796 -2.0791 2.1934 2.1944 2.4625 2.4665 3.3365 3.3428 7.6413 7.6509 9.9559 9.9621 15.7035 15.7066 17.9981 18.0163 19.2182 19.2227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1951 0.2565 ( 1613 PWs) bands (ev): -72.8823 -72.8823 -43.2787 -43.2787 -37.0694 -37.0692 -36.8865 -36.8865 -16.0988 -16.0969 -15.0113 -15.0093 -2.5129 -2.5083 -2.0929 -2.0923 1.9620 1.9643 2.4717 2.4750 3.3570 3.3619 7.6646 7.6713 10.7143 10.7179 14.6802 14.6810 18.1324 18.1514 20.1153 20.1188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1951 0.3847 ( 1600 PWs) bands (ev): -72.8821 -72.8821 -43.2786 -43.2785 -37.0700 -37.0698 -36.8871 -36.8871 -15.9554 -15.9545 -15.1532 -15.1510 -2.5218 -2.5170 -2.1166 -2.1161 1.7671 1.7685 2.5156 2.5171 3.3729 3.3749 7.6584 7.6628 11.7730 11.7756 13.3544 13.3562 18.4929 18.5119 21.3302 21.3331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3243-0.0000 ( 1612 PWs) bands (ev): -72.8815 -72.8815 -43.2845 -43.2844 -37.0720 -37.0717 -36.8888 -36.8888 -16.1277 -16.1255 -14.8407 -14.8406 -2.6590 -2.6546 -2.0077 -2.0075 1.7769 1.7800 2.4708 2.4709 3.2425 3.2463 7.4287 7.4393 10.8254 10.8312 15.9812 15.9974 17.5095 17.5100 18.5584 18.5584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3243 0.1282 ( 1604 PWs) bands (ev): -72.8815 -72.8815 -43.2844 -43.2843 -37.0722 -37.0719 -36.8891 -36.8891 -16.0873 -16.0853 -14.8768 -14.8761 -2.6810 -2.6756 -2.0422 -2.0384 1.8427 1.8464 2.3642 2.3714 3.2549 3.2641 7.4572 7.4667 11.0203 11.0250 16.0957 16.1089 17.0536 17.0675 18.5031 18.5055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3243 0.2565 ( 1599 PWs) bands (ev): -72.8814 -72.8814 -43.2843 -43.2842 -37.0729 -37.0727 -36.8900 -36.8900 -15.9855 -15.9840 -14.9691 -14.9675 -2.7236 -2.7174 -2.1220 -2.1172 1.9628 1.9686 2.1987 2.2060 3.2660 3.2753 7.4944 7.5012 11.5739 11.5766 15.3459 15.3483 16.9357 16.9562 19.1422 19.1455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3243 0.3847 ( 1603 PWs) bands (ev): -72.8814 -72.8814 -43.2842 -43.2841 -37.0736 -37.0733 -36.8907 -36.8907 -15.8867 -15.8862 -15.0602 -15.0577 -2.7493 -2.7437 -2.1919 -2.1896 1.9543 1.9581 2.2006 2.2057 3.2643 3.2702 7.5026 7.5067 12.3309 12.3328 14.1127 14.1160 17.4075 17.4275 20.1559 20.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4535-0.0000 ( 1604 PWs) bands (ev): -72.8808 -72.8808 -43.2911 -43.2910 -37.0750 -37.0747 -36.8912 -36.8912 -15.9676 -15.9659 -14.8693 -14.8691 -2.7784 -2.7749 -1.9501 -1.9500 1.4935 1.4957 2.4262 2.4263 3.1219 3.1250 7.1721 7.1803 12.0517 12.0541 15.1440 15.1632 17.3467 17.3507 18.3605 18.3605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4535 0.1282 ( 1601 PWs) bands (ev): -72.8808 -72.8808 -43.2911 -43.2910 -37.0752 -37.0750 -36.8916 -36.8916 -15.9421 -15.9406 -14.8866 -14.8860 -2.8012 -2.7949 -2.0162 -2.0092 1.5848 1.5905 2.3249 2.3352 3.1430 3.1550 7.2092 7.2168 12.1836 12.1854 15.3572 15.3762 17.2050 17.2096 17.8968 17.8993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4535 0.2565 ( 1602 PWs) bands (ev): -72.8807 -72.8807 -43.2910 -43.2909 -37.0759 -37.0756 -36.8925 -36.8924 -15.8807 -15.8798 -14.9295 -14.9282 -2.8465 -2.8385 -2.1559 -2.1468 1.7849 1.7955 2.1604 2.1719 3.1613 3.1736 7.2736 7.2792 12.5381 12.5392 15.8090 15.8231 16.1025 16.1112 18.4143 18.4187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4535 0.3847 ( 1605 PWs) bands (ev): -72.8807 -72.8807 -43.2911 -43.2910 -37.0764 -37.0761 -36.8931 -36.8931 -15.8262 -15.8260 -14.9693 -14.9671 -2.8754 -2.8700 -2.2655 -2.2611 1.9448 1.9586 2.0588 2.0700 3.1570 3.1657 7.3077 7.3103 12.9570 12.9589 14.9590 14.9645 16.6077 16.6250 19.1427 19.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5827-0.0000 ( 1607 PWs) bands (ev): -72.8807 -72.8807 -43.2962 -43.2961 -37.0756 -37.0754 -36.8916 -36.8916 -15.8937 -15.8932 -14.8868 -14.8862 -2.7706 -2.7689 -1.9359 -1.9359 1.4725 1.4740 2.4139 2.4140 3.0183 3.0208 6.9439 6.9486 12.8839 12.8844 14.3684 14.3825 17.2708 17.2751 18.3233 18.3233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5827 0.1282 ( 1606 PWs) bands (ev): -72.8806 -72.8806 -43.2960 -43.2960 -37.0758 -37.0757 -36.8920 -36.8920 -15.8765 -15.8761 -14.8933 -14.8926 -2.7926 -2.7855 -2.0133 -2.0038 1.5495 1.5567 2.3135 2.3246 3.0480 3.0607 6.9986 7.0036 12.9692 12.9712 14.6017 14.6153 17.4687 17.4712 17.5965 17.6027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5827 0.2565 ( 1604 PWs) bands (ev): -72.8805 -72.8805 -43.2960 -43.2959 -37.0764 -37.0763 -36.8928 -36.8928 -15.8364 -15.8362 -14.9096 -14.9086 -2.8337 -2.8237 -2.1757 -2.1629 1.7183 1.7313 2.1571 2.1684 3.0839 3.0962 7.1039 7.1081 13.1783 13.1816 15.2267 15.2387 16.3789 16.3852 18.1041 18.1094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5827 0.3847 ( 1599 PWs) bands (ev): -72.8804 -72.8804 -43.2957 -43.2956 -37.0769 -37.0768 -36.8935 -36.8935 -15.8025 -15.8025 -14.9243 -14.9231 -2.8568 -2.8514 -2.3032 -2.2968 1.8735 1.8878 2.0383 2.0482 3.0971 3.1070 7.1731 7.1749 13.3905 13.3949 15.4104 15.4172 16.1777 16.1888 18.5761 18.5810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4509 0.0000 ( 1605 PWs) bands (ev): -72.8808 -72.8808 -43.2964 -43.2964 -37.0733 -37.0733 -36.8899 -36.8899 -15.9557 -15.9550 -14.8712 -14.8703 -2.6327 -2.6324 -1.9722 -1.9722 1.7122 1.7129 2.4379 2.4379 2.9763 2.9780 6.7940 6.7954 12.2985 12.3020 14.7668 14.7704 17.3124 17.3167 18.5060 18.5060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4509 0.1282 ( 1602 PWs) bands (ev): -72.8808 -72.8808 -43.2964 -43.2964 -37.0736 -37.0736 -36.8903 -36.8902 -15.9321 -15.9314 -14.8844 -14.8837 -2.6539 -2.6452 -2.0368 -2.0255 1.7464 1.7542 2.3334 2.3422 3.0080 3.0183 6.8787 6.8817 12.4245 12.4278 14.9969 15.0008 17.2852 17.2902 17.8780 17.8824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4509 0.2565 ( 1601 PWs) bands (ev): -72.8807 -72.8807 -43.2962 -43.2962 -37.0743 -37.0743 -36.8911 -36.8911 -15.8759 -15.8754 -14.9173 -14.9170 -2.6887 -2.6758 -2.1753 -2.1596 1.8082 1.8218 2.1730 2.1816 3.0625 3.0721 7.0448 7.0482 12.7792 12.7828 15.6035 15.6066 16.1038 16.1115 18.2659 18.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4509 0.3847 ( 1605 PWs) bands (ev): -72.8807 -72.8807 -43.2962 -43.2962 -37.0749 -37.0749 -36.8919 -36.8919 -15.8269 -15.8267 -14.9476 -14.9475 -2.7020 -2.6949 -2.2900 -2.2818 1.8490 1.8575 2.0775 2.0869 3.1009 3.1110 7.1559 7.1584 13.2467 13.2512 15.0134 15.0192 16.3382 16.3421 18.8427 18.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3217 0.0000 ( 1599 PWs) bands (ev): -72.8813 -72.8813 -43.2922 -43.2922 -37.0695 -37.0695 -36.8866 -36.8866 -16.1111 -16.1099 -14.8412 -14.8407 -2.4285 -2.4269 -2.0398 -2.0397 2.1493 2.1498 2.4875 2.4875 3.0111 3.0112 6.7383 6.7393 11.1483 11.1496 15.6196 15.6208 17.1725 17.1762 18.7968 18.7968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3217 0.1282 ( 1603 PWs) bands (ev): -72.8814 -72.8814 -43.2924 -43.2923 -37.0699 -37.0698 -36.8870 -36.8870 -16.0728 -16.0717 -14.8724 -14.8716 -2.4465 -2.4354 -2.0767 -2.0640 2.0820 2.0887 2.4127 2.4173 3.0397 3.0452 6.8672 6.8698 11.3192 11.3211 15.7827 15.7844 16.8663 16.8692 18.5366 18.5431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3217 0.2565 ( 1604 PWs) bands (ev): -72.8813 -72.8813 -43.2922 -43.2922 -37.0708 -37.0707 -36.8880 -36.8880 -15.9776 -15.9765 -14.9514 -14.9504 -2.4702 -2.4540 -2.1571 -2.1389 1.8554 1.8615 2.3760 2.3806 3.1041 3.1106 7.1057 7.1087 11.8358 11.8393 15.3635 15.3687 16.6286 16.6310 18.9238 18.9281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3217 0.3847 ( 1608 PWs) bands (ev): -72.8813 -72.8813 -43.2922 -43.2921 -37.0715 -37.0714 -36.8887 -36.8887 -15.8874 -15.8869 -15.0281 -15.0272 -2.4679 -2.4580 -2.2321 -2.2215 1.6726 1.6749 2.3733 2.3824 3.1574 3.1674 7.2553 7.2579 12.6280 12.6326 14.1347 14.1398 17.1448 17.1463 19.6494 19.6546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1925 0.0000 ( 1595 PWs) bands (ev): -72.8820 -72.8820 -43.2854 -43.2854 -37.0660 -37.0659 -36.8831 -36.8831 -16.2748 -16.2740 -14.8220 -14.8217 -2.2584 -2.2567 -2.1049 -2.1046 2.5355 2.5358 2.6514 2.6539 3.0902 3.0928 6.7981 6.7997 10.0954 10.0958 15.8056 15.8059 17.5977 17.6002 18.9985 18.9985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1925 0.1282 ( 1597 PWs) bands (ev): -72.8820 -72.8820 -43.2855 -43.2855 -37.0664 -37.0664 -36.8835 -36.8835 -16.2236 -16.2224 -14.8705 -14.8694 -2.2695 -2.2572 -2.1145 -2.1015 2.2655 2.2664 2.7011 2.7020 3.1195 3.1210 6.9737 6.9760 10.2991 10.2999 15.5749 15.5761 17.5899 17.5925 19.1743 19.1806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1925 0.2565 ( 1611 PWs) bands (ev): -72.8820 -72.8820 -43.2854 -43.2854 -37.0676 -37.0675 -36.8847 -36.8846 -16.0913 -16.0897 -14.9962 -14.9945 -2.2748 -2.2577 -2.1313 -2.1133 1.8118 1.8128 2.7146 2.7184 3.1866 3.1906 7.2664 7.2688 10.9384 10.9406 14.6484 14.6514 17.8960 17.8982 19.8635 19.8697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1925 0.3847 ( 1612 PWs) bands (ev): -72.8820 -72.8820 -43.2854 -43.2854 -37.0684 -37.0683 -36.8854 -36.8854 -15.9556 -15.9547 -15.1257 -15.1245 -2.2561 -2.2449 -2.1531 -2.1417 1.5007 1.5012 2.7112 2.7179 3.2434 3.2504 7.4246 7.4265 11.9574 11.9608 13.3552 13.3588 18.3538 18.3562 20.6391 20.6467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0633 0.0000 ( 1587 PWs) bands (ev): -72.8825 -72.8825 -43.2791 -43.2791 -37.0641 -37.0641 -36.8811 -36.8811 -16.3776 -16.3776 -14.8158 -14.8158 -2.2084 -2.2084 -2.1354 -2.1354 2.5697 2.5697 2.9218 2.9218 3.1990 3.1990 7.0514 7.0514 9.3579 9.3579 15.5102 15.5102 18.7774 18.7774 19.0327 19.0327 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0633 0.1282 ( 1604 PWs) bands (ev): -72.8826 -72.8826 -43.2795 -43.2795 -37.0648 -37.0648 -36.8817 -36.8817 -16.3195 -16.3184 -14.8751 -14.8738 -2.2018 -2.2016 -2.1303 -2.1301 2.3103 2.3114 2.9132 2.9134 3.2312 3.2318 7.2299 7.2322 9.5916 9.5924 15.1933 15.1935 18.7985 18.7993 19.4912 19.4957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0633 0.2565 ( 1621 PWs) bands (ev): -72.8826 -72.8826 -43.2796 -43.2796 -37.0661 -37.0661 -36.8828 -36.8828 -16.1656 -16.1638 -15.0300 -15.0279 -2.1860 -2.1858 -2.1127 -2.1124 1.8058 1.8065 2.8949 2.8950 3.2981 3.2984 7.4864 7.4885 10.3452 10.3453 14.2379 14.2392 19.2306 19.2307 20.5917 20.5948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0633 0.3847 ( 1622 PWs) bands (ev): -72.8826 -72.8826 -43.2796 -43.2796 -37.0669 -37.0669 -36.8836 -36.8836 -16.0000 -15.9988 -15.1951 -15.1938 -2.1719 -2.1718 -2.0907 -2.0905 1.4472 1.4474 2.8801 2.8801 3.3503 3.3504 7.5956 7.5964 11.5139 11.5154 12.9263 12.9283 19.7444 19.7444 21.2446 21.2446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1318-0.0000 ( 1602 PWs) bands (ev): -72.8820 -72.8820 -43.2826 -43.2825 -37.0684 -37.0682 -36.8855 -36.8855 -16.2392 -16.2376 -14.8276 -14.8274 -2.4559 -2.4526 -2.0686 -2.0684 2.2121 2.2154 2.5166 2.5168 3.2435 3.2468 7.2657 7.2719 10.1900 10.1931 16.0404 16.0441 17.7458 17.7523 18.7836 18.7836 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1318 0.1282 ( 1603 PWs) bands (ev): -72.8819 -72.8819 -43.2825 -43.2824 -37.0688 -37.0686 -36.8860 -36.8859 -16.1903 -16.1886 -14.8742 -14.8733 -2.4753 -2.4678 -2.0803 -2.0726 2.1582 2.1621 2.4473 2.4516 3.2583 3.2638 7.3469 7.3530 10.4088 10.4115 15.8574 15.8595 17.5380 17.5488 18.9827 18.9846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1318 0.2565 ( 1610 PWs) bands (ev): -72.8819 -72.8819 -43.2825 -43.2825 -37.0698 -37.0696 -36.8869 -36.8869 -16.0643 -16.0627 -14.9947 -14.9931 -2.5024 -2.4932 -2.1123 -2.1026 1.9307 1.9347 2.4429 2.4449 3.2885 3.2922 7.4753 7.4803 11.0579 11.0600 14.8759 14.8779 17.7091 17.7216 19.7092 19.7112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1318 0.3847 ( 1600 PWs) bands (ev): -72.8818 -72.8818 -43.2823 -43.2822 -37.0704 -37.0702 -36.8876 -36.8876 -15.9360 -15.9352 -15.1181 -15.1162 -2.5070 -2.5011 -2.1498 -2.1451 1.7399 1.7415 2.4750 2.4766 3.3123 3.3143 7.5380 7.5416 12.0201 12.0229 13.5685 13.5712 18.1381 18.1509 20.6575 20.6615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2610-0.0000 ( 1612 PWs) bands (ev): -72.8815 -72.8815 -43.2845 -43.2844 -37.0720 -37.0717 -36.8888 -36.8888 -16.1277 -16.1255 -14.8407 -14.8406 -2.6590 -2.6546 -2.0077 -2.0075 1.7769 1.7800 2.4708 2.4709 3.2425 3.2463 7.4287 7.4393 10.8254 10.8312 15.9812 15.9974 17.5095 17.5100 18.5584 18.5584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2610 0.1282 ( 1604 PWs) bands (ev): -72.8815 -72.8815 -43.2844 -43.2843 -37.0722 -37.0719 -36.8891 -36.8891 -16.0873 -16.0853 -14.8768 -14.8761 -2.6810 -2.6756 -2.0422 -2.0384 1.8427 1.8464 2.3642 2.3714 3.2549 3.2641 7.4572 7.4667 11.0203 11.0250 16.0957 16.1089 17.0536 17.0675 18.5031 18.5055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2610 0.2565 ( 1599 PWs) bands (ev): -72.8814 -72.8814 -43.2843 -43.2842 -37.0729 -37.0727 -36.8900 -36.8900 -15.9855 -15.9840 -14.9691 -14.9675 -2.7236 -2.7174 -2.1220 -2.1172 1.9628 1.9686 2.1987 2.2060 3.2660 3.2753 7.4944 7.5012 11.5739 11.5766 15.3459 15.3483 16.9357 16.9562 19.1422 19.1455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2610 0.3847 ( 1603 PWs) bands (ev): -72.8814 -72.8814 -43.2842 -43.2841 -37.0736 -37.0733 -36.8907 -36.8907 -15.8867 -15.8862 -15.0602 -15.0577 -2.7493 -2.7437 -2.1919 -2.1896 1.9543 1.9581 2.2006 2.2057 3.2643 3.2702 7.5026 7.5067 12.3309 12.3328 14.1127 14.1160 17.4075 17.4275 20.1559 20.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3902-0.0000 ( 1611 PWs) bands (ev): -72.8809 -72.8809 -43.2904 -43.2903 -37.0750 -37.0746 -36.8912 -36.8912 -15.9843 -15.9822 -14.8622 -14.8619 -2.7823 -2.7778 -1.9523 -1.9521 1.5145 1.5174 2.4270 2.4272 3.1070 3.1112 7.2575 7.2689 11.7995 11.8047 15.3984 15.4243 17.2984 17.3060 18.3754 18.3754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3902 0.1282 ( 1600 PWs) bands (ev): -72.8808 -72.8808 -43.2903 -43.2902 -37.0751 -37.0748 -36.8915 -36.8915 -15.9569 -15.9550 -14.8820 -14.8813 -2.8009 -2.7962 -2.0154 -2.0146 1.6097 1.6139 2.3222 2.3327 3.1315 3.1442 7.2820 7.2919 11.9486 11.9525 15.6171 15.6426 17.1814 17.1909 17.8500 17.8543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3902 0.2565 ( 1600 PWs) bands (ev): -72.8808 -72.8808 -43.2903 -43.2902 -37.0757 -37.0754 -36.8923 -36.8923 -15.8904 -15.8894 -14.9315 -14.9297 -2.8425 -2.8375 -2.1502 -2.1491 1.8127 1.8203 2.1544 2.1644 3.1544 3.1680 7.3177 7.3243 12.3525 12.3536 15.9148 15.9212 16.1951 16.2194 18.3860 18.3916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3902 0.3847 ( 1605 PWs) bands (ev): -72.8808 -72.8808 -43.2902 -43.2901 -37.0763 -37.0760 -36.8931 -36.8931 -15.8308 -15.8306 -14.9776 -14.9748 -2.8742 -2.8689 -2.2548 -2.2537 1.9645 1.9758 2.0602 2.0641 3.1529 3.1645 7.3311 7.3340 12.8393 12.8410 14.8709 14.8770 16.7900 16.8133 19.4309 19.4349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5194-0.0000 ( 1601 PWs) bands (ev): -72.8804 -72.8804 -43.2976 -43.2975 -37.0759 -37.0756 -36.8918 -36.8917 -15.8759 -15.8747 -14.8831 -14.8822 -2.7734 -2.7698 -1.9298 -1.9297 1.5041 1.5071 2.4063 2.4066 2.9097 2.9143 6.9401 6.9492 12.7143 12.7166 14.6318 14.6580 17.0461 17.0561 18.3276 18.3276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5194 0.1282 ( 1605 PWs) bands (ev): -72.8804 -72.8804 -43.2975 -43.2974 -37.0762 -37.0759 -36.8922 -36.8922 -15.8605 -15.8595 -14.8876 -14.8865 -2.7862 -2.7816 -2.0122 -2.0083 1.5768 1.5831 2.2985 2.3112 2.9544 2.9694 6.9843 6.9921 12.8308 12.8321 14.8617 14.8870 17.2376 17.2465 17.6230 17.6278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5194 0.2565 ( 1598 PWs) bands (ev): -72.8803 -72.8803 -43.2973 -43.2972 -37.0767 -37.0764 -36.8930 -36.8930 -15.8248 -15.8243 -14.8987 -14.8969 -2.8157 -2.8101 -2.1823 -2.1769 1.7214 1.7335 2.1454 2.1547 3.0136 3.0286 7.0688 7.0735 13.1170 13.1195 15.4951 15.5178 16.3893 16.3959 17.8964 17.9036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5194 0.3847 ( 1605 PWs) bands (ev): -72.8804 -72.8804 -43.2974 -43.2973 -37.0773 -37.0770 -36.8937 -36.8937 -15.7949 -15.7948 -14.9089 -14.9066 -2.8394 -2.8349 -2.3096 -2.3066 1.8545 1.8694 2.0236 2.0277 3.0472 3.0626 7.1227 7.1243 13.4093 13.4156 15.5413 15.5513 16.2621 16.2831 18.7620 18.7668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6486-0.0000 ( 1601 PWs) bands (ev): -72.8803 -72.8803 -43.3027 -43.3026 -37.0743 -37.0741 -36.8905 -36.8905 -15.8649 -15.8647 -14.8834 -14.8822 -2.6267 -2.6248 -1.9515 -1.9514 1.7341 1.7376 2.4158 2.4162 2.7429 2.7481 6.6208 6.6263 12.9591 12.9624 14.1221 14.1377 17.0964 17.1039 18.4946 18.4946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6486 0.1282 ( 1603 PWs) bands (ev): -72.8803 -72.8803 -43.3027 -43.3026 -37.0746 -37.0744 -36.8909 -36.8909 -15.8515 -15.8514 -14.8839 -14.8827 -2.6357 -2.6294 -2.0341 -2.0264 1.7469 1.7561 2.3084 2.3196 2.8022 2.8166 6.7046 6.7094 13.0684 13.0713 14.3702 14.3852 17.2902 17.2966 17.7550 17.7618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6486 0.2565 ( 1597 PWs) bands (ev): -72.8802 -72.8802 -43.3025 -43.3024 -37.0752 -37.0750 -36.8917 -36.8917 -15.8210 -15.8209 -14.8854 -14.8841 -2.6535 -2.6435 -2.2059 -2.1942 1.7556 1.7694 2.1577 2.1631 2.9065 2.9209 6.8687 6.8717 13.3575 13.3616 15.0539 15.0667 16.4908 16.5019 17.8767 17.8816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6486 0.3847 ( 1600 PWs) bands (ev): -72.8802 -72.8802 -43.3022 -43.3021 -37.0758 -37.0756 -36.8925 -36.8925 -15.7958 -15.7957 -14.8873 -14.8859 -2.6631 -2.6568 -2.3374 -2.3306 1.7867 1.7956 2.0195 2.0333 2.9900 3.0079 6.9790 6.9811 13.7031 13.7112 15.5465 15.5543 15.8817 15.8964 18.5694 18.5725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3849 0.0000 ( 1612 PWs) bands (ev): -72.8808 -72.8808 -43.3036 -43.3036 -37.0711 -37.0710 -36.8879 -36.8879 -15.9584 -15.9579 -14.8611 -14.8601 -2.4017 -2.4013 -2.0053 -2.0053 2.1122 2.1166 2.4498 2.4505 2.6942 2.6996 6.3791 6.3814 12.0941 12.0984 14.5167 14.5227 17.1879 17.1927 18.8230 18.8230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3849 0.1282 ( 1600 PWs) bands (ev): -72.8807 -72.8807 -43.3033 -43.3033 -37.0713 -37.0712 -36.8882 -36.8882 -15.9351 -15.9346 -14.8718 -14.8709 -2.4102 -2.3994 -2.0732 -2.0609 2.0212 2.0320 2.3790 2.3846 2.7506 2.7605 6.5211 6.5235 12.2497 12.2541 14.7241 14.7296 17.1350 17.1388 18.1882 18.1956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3849 0.2565 ( 1592 PWs) bands (ev): -72.8805 -72.8805 -43.3030 -43.3029 -37.0720 -37.0720 -36.8891 -36.8890 -15.8801 -15.8796 -14.8986 -14.8979 -2.4239 -2.4025 -2.2135 -2.1902 1.7774 1.7855 2.3115 2.3236 2.8773 2.8925 6.7852 6.7873 12.6986 12.7042 15.2252 15.2284 16.1764 16.1872 18.3487 18.3526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3849 0.3847 ( 1605 PWs) bands (ev): -72.8805 -72.8805 -43.3030 -43.3029 -37.0728 -37.0727 -36.8899 -36.8899 -15.8327 -15.8325 -14.9234 -14.9230 -2.4226 -2.4015 -2.3269 -2.3050 1.5982 1.6017 2.2638 2.2819 2.9863 3.0057 6.9537 6.9560 13.3390 13.3455 14.8208 14.8268 16.0431 16.0495 18.9841 18.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2557 0.0000 ( 1607 PWs) bands (ev): -72.8813 -72.8813 -43.2995 -43.2995 -37.0676 -37.0676 -36.8848 -36.8848 -16.1000 -16.0995 -14.8367 -14.8363 -2.2124 -2.2118 -2.0636 -2.0635 2.4741 2.4772 2.5135 2.5140 2.7988 2.8023 6.2704 6.2707 11.1428 11.1443 15.1260 15.1288 16.9652 16.9676 19.0963 19.0963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2557 0.1282 ( 1600 PWs) bands (ev): -72.8812 -72.8812 -43.2991 -43.2991 -37.0680 -37.0680 -36.8851 -36.8851 -16.0633 -16.0625 -14.8641 -14.8633 -2.2234 -2.2040 -2.1096 -2.0893 2.1863 2.1901 2.5885 2.5953 2.8231 2.8306 6.4756 6.4768 11.3164 11.3195 15.2573 15.2602 16.7296 16.7309 18.8616 18.8692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2557 0.2565 ( 1608 PWs) bands (ev): -72.8812 -72.8812 -43.2989 -43.2989 -37.0690 -37.0690 -36.8862 -36.8862 -15.9726 -15.9716 -14.9332 -14.9322 -2.2562 -2.2235 -2.1708 -2.1370 1.7291 1.7311 2.6104 2.6251 2.9148 2.9302 6.8363 6.8377 11.8491 11.8545 15.0893 15.0939 16.3362 16.3384 19.1667 19.1720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2557 0.3847 ( 1603 PWs) bands (ev): -72.8812 -72.8812 -43.2989 -43.2989 -37.0697 -37.0697 -36.8869 -36.8869 -15.8882 -15.8877 -14.9997 -14.9991 -2.2922 -2.2818 -2.1719 -2.1609 1.4216 1.4228 2.5964 2.6131 3.0141 3.0316 7.0521 7.0537 12.6920 12.6981 14.0158 14.0217 16.6549 16.6568 19.7539 19.7576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1266-0.0000 ( 1607 PWs) bands (ev): -72.8819 -72.8819 -43.2923 -43.2923 -37.0657 -37.0657 -36.8829 -36.8829 -16.2216 -16.2216 -14.8239 -14.8239 -2.1632 -2.1632 -2.0965 -2.0965 2.5277 2.5277 2.8007 2.8007 2.8882 2.8882 6.3908 6.3908 10.4431 10.4431 15.5952 15.5952 17.0242 17.0242 19.1402 19.1402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1266 0.1282 ( 1606 PWs) bands (ev): -72.8818 -72.8818 -43.2922 -43.2922 -37.0662 -37.0662 -36.8833 -36.8833 -16.1749 -16.1740 -14.8654 -14.8644 -2.1625 -2.1625 -2.1115 -2.1115 2.2428 2.2432 2.8537 2.8538 2.8905 2.8910 6.6214 6.6220 10.6284 10.6305 15.4950 15.4979 16.9406 16.9436 19.2457 19.2508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1266 0.2565 ( 1607 PWs) bands (ev): -72.8817 -72.8817 -43.2920 -43.2920 -37.0672 -37.0672 -36.8843 -36.8843 -16.0552 -16.0539 -14.9721 -14.9706 -2.1886 -2.1886 -2.1110 -2.1110 1.7253 1.7256 2.8331 2.8331 3.0025 3.0029 7.0125 7.0129 11.2179 11.2219 14.7331 14.7376 17.1272 17.1286 19.8847 19.8877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1266 0.3847 ( 1610 PWs) bands (ev): -72.8817 -72.8817 -43.2918 -43.2918 -37.0681 -37.0681 -36.8851 -36.8851 -15.9367 -15.9359 -15.0794 -15.0785 -2.2167 -2.2166 -2.0972 -2.0972 1.3705 1.3706 2.8064 2.8064 3.0969 3.0971 7.2339 7.2341 12.1823 12.1872 13.5018 13.5068 17.5354 17.5356 20.5692 20.5696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0026-0.0000 ( 1595 PWs) bands (ev): -72.8820 -72.8820 -43.2854 -43.2854 -37.0660 -37.0659 -36.8831 -36.8831 -16.2748 -16.2740 -14.8220 -14.8217 -2.2584 -2.2567 -2.1049 -2.1046 2.5355 2.5358 2.6514 2.6539 3.0902 3.0928 6.7981 6.7997 10.0954 10.0958 15.8056 15.8059 17.5977 17.6002 18.9985 18.9985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0026 0.1282 ( 1597 PWs) bands (ev): -72.8820 -72.8820 -43.2855 -43.2855 -37.0664 -37.0664 -36.8835 -36.8835 -16.2236 -16.2224 -14.8705 -14.8694 -2.2695 -2.2572 -2.1145 -2.1015 2.2655 2.2664 2.7011 2.7020 3.1195 3.1210 6.9737 6.9760 10.2991 10.2999 15.5749 15.5761 17.5899 17.5925 19.1743 19.1806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0026 0.2565 ( 1611 PWs) bands (ev): -72.8820 -72.8820 -43.2854 -43.2854 -37.0676 -37.0675 -36.8847 -36.8846 -16.0913 -16.0897 -14.9962 -14.9945 -2.2748 -2.2577 -2.1313 -2.1133 1.8118 1.8128 2.7146 2.7184 3.1866 3.1906 7.2664 7.2688 10.9384 10.9406 14.6484 14.6514 17.8960 17.8982 19.8635 19.8697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0026 0.3847 ( 1612 PWs) bands (ev): -72.8820 -72.8820 -43.2854 -43.2854 -37.0684 -37.0683 -36.8854 -36.8854 -15.9556 -15.9547 -15.1257 -15.1245 -2.2561 -2.2449 -2.1531 -2.1417 1.5007 1.5012 2.7112 2.7179 3.2434 3.2504 7.4246 7.4265 11.9574 11.9608 13.3552 13.3588 18.3538 18.3562 20.6391 20.6467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1977-0.0000 ( 1603 PWs) bands (ev): -72.8812 -72.8812 -43.2891 -43.2891 -37.0724 -37.0723 -36.8892 -36.8892 -16.0598 -16.0582 -14.8536 -14.8533 -2.6468 -2.6440 -1.9942 -1.9941 1.7374 1.7390 2.4590 2.4591 3.1630 3.1647 7.1088 7.1134 11.4592 11.4597 15.5614 15.5698 17.3804 17.3814 18.5333 18.5333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1977 0.1282 ( 1601 PWs) bands (ev): -72.8812 -72.8812 -43.2892 -43.2891 -37.0727 -37.0725 -36.8895 -36.8895 -16.0256 -16.0242 -14.8808 -14.8804 -2.6715 -2.6635 -2.0403 -2.0306 1.7906 1.7967 2.3544 2.3621 3.1790 3.1878 7.1734 7.1785 11.6154 11.6161 15.7759 15.7842 16.9825 16.9873 18.3008 18.3027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1977 0.2565 ( 1599 PWs) bands (ev): -72.8811 -72.8811 -43.2890 -43.2890 -37.0734 -37.0733 -36.8904 -36.8904 -15.9413 -15.9403 -14.9499 -14.9490 -2.7140 -2.7035 -2.1430 -2.1305 1.8902 1.9023 2.1903 2.2000 3.2004 3.2081 7.2915 7.2963 12.0677 12.0696 15.6331 15.6380 16.3704 16.3804 18.8085 18.8117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1977 0.3847 ( 1602 PWs) bands (ev): -72.8811 -72.8811 -43.2890 -43.2890 -37.0740 -37.0739 -36.8911 -36.8911 -15.8629 -15.8625 -15.0162 -15.0146 -2.7338 -2.7277 -2.2321 -2.2261 1.9143 1.9210 2.1492 2.1541 3.2095 3.2125 7.3622 7.3654 12.6977 12.7004 14.4476 14.4515 16.9628 16.9727 19.4632 19.4665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3269-0.0000 ( 1604 PWs) bands (ev): -72.8808 -72.8808 -43.2911 -43.2910 -37.0750 -37.0747 -36.8912 -36.8912 -15.9676 -15.9659 -14.8693 -14.8691 -2.7784 -2.7749 -1.9501 -1.9500 1.4935 1.4957 2.4262 2.4263 3.1219 3.1250 7.1721 7.1803 12.0517 12.0541 15.1440 15.1632 17.3467 17.3507 18.3605 18.3605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3269 0.1282 ( 1601 PWs) bands (ev): -72.8808 -72.8808 -43.2911 -43.2910 -37.0752 -37.0750 -36.8916 -36.8916 -15.9421 -15.9406 -14.8866 -14.8860 -2.8012 -2.7949 -2.0162 -2.0092 1.5848 1.5905 2.3249 2.3352 3.1430 3.1550 7.2092 7.2168 12.1836 12.1854 15.3572 15.3762 17.2050 17.2096 17.8968 17.8993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3269 0.2565 ( 1602 PWs) bands (ev): -72.8807 -72.8807 -43.2910 -43.2909 -37.0759 -37.0756 -36.8925 -36.8924 -15.8807 -15.8798 -14.9295 -14.9282 -2.8465 -2.8385 -2.1559 -2.1468 1.7849 1.7955 2.1604 2.1719 3.1613 3.1736 7.2736 7.2792 12.5381 12.5392 15.8090 15.8231 16.1025 16.1112 18.4143 18.4187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3269 0.3847 ( 1605 PWs) bands (ev): -72.8807 -72.8807 -43.2911 -43.2910 -37.0764 -37.0761 -36.8931 -36.8931 -15.8262 -15.8260 -14.9693 -14.9671 -2.8754 -2.8700 -2.2655 -2.2611 1.9448 1.9586 2.0588 2.0700 3.1570 3.1657 7.3077 7.3103 12.9570 12.9589 14.9590 14.9645 16.6077 16.6250 19.1427 19.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4561-0.0000 ( 1601 PWs) bands (ev): -72.8804 -72.8804 -43.2976 -43.2975 -37.0759 -37.0756 -36.8918 -36.8917 -15.8759 -15.8747 -14.8831 -14.8822 -2.7734 -2.7698 -1.9298 -1.9297 1.5041 1.5071 2.4063 2.4066 2.9097 2.9143 6.9401 6.9492 12.7143 12.7166 14.6318 14.6580 17.0461 17.0561 18.3276 18.3276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4561 0.1282 ( 1605 PWs) bands (ev): -72.8804 -72.8804 -43.2975 -43.2974 -37.0762 -37.0759 -36.8922 -36.8922 -15.8605 -15.8595 -14.8876 -14.8865 -2.7862 -2.7816 -2.0122 -2.0083 1.5768 1.5831 2.2985 2.3112 2.9544 2.9694 6.9843 6.9921 12.8308 12.8321 14.8617 14.8870 17.2376 17.2465 17.6230 17.6278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4561 0.2565 ( 1598 PWs) bands (ev): -72.8803 -72.8803 -43.2973 -43.2972 -37.0767 -37.0764 -36.8930 -36.8930 -15.8248 -15.8243 -14.8987 -14.8969 -2.8157 -2.8101 -2.1823 -2.1769 1.7214 1.7335 2.1454 2.1547 3.0136 3.0286 7.0688 7.0735 13.1170 13.1195 15.4951 15.5178 16.3893 16.3959 17.8964 17.9036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4561 0.3847 ( 1605 PWs) bands (ev): -72.8804 -72.8804 -43.2974 -43.2973 -37.0773 -37.0770 -36.8937 -36.8937 -15.7949 -15.7948 -14.9089 -14.9066 -2.8394 -2.8349 -2.3096 -2.3066 1.8545 1.8694 2.0236 2.0277 3.0472 3.0626 7.1227 7.1243 13.4093 13.4156 15.5413 15.5513 16.2621 16.2831 18.7620 18.7668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5853-0.0000 ( 1611 PWs) bands (ev): -72.8802 -72.8802 -43.3052 -43.3051 -37.0748 -37.0746 -36.8908 -36.8908 -15.8297 -15.8292 -14.8873 -14.8859 -2.6260 -2.6231 -1.9430 -1.9429 1.7611 1.7664 2.4058 2.4066 2.6278 2.6346 6.5718 6.5790 13.1637 13.1643 13.9350 13.9580 16.9717 16.9809 18.4933 18.4933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5853 0.1282 ( 1600 PWs) bands (ev): -72.8801 -72.8801 -43.3051 -43.3050 -37.0750 -37.0747 -36.8911 -36.8911 -15.8206 -15.8202 -14.8825 -14.8810 -2.6267 -2.6238 -2.0310 -2.0302 1.7612 1.7713 2.2956 2.3085 2.7044 2.7216 6.6518 6.6576 13.2732 13.2738 14.1874 14.2090 17.1551 17.1630 17.8266 17.8336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5853 0.2565 ( 1597 PWs) bands (ev): -72.8800 -72.8800 -43.3047 -43.3046 -37.0757 -37.0754 -36.8920 -36.8920 -15.8002 -15.8000 -14.8718 -14.8700 -2.6335 -2.6305 -2.2159 -2.2145 1.7393 1.7530 2.1537 2.1555 2.8355 2.8526 6.8067 6.8096 13.5494 13.5538 14.8909 14.9089 16.6330 16.6459 17.7463 17.7513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5853 0.3847 ( 1596 PWs) bands (ev): -72.8800 -72.8800 -43.3046 -43.3045 -37.0761 -37.0759 -36.8927 -36.8927 -15.7836 -15.7835 -14.8632 -14.8612 -2.6431 -2.6400 -2.3536 -2.3519 1.7607 1.7695 1.9971 2.0129 2.9432 2.9643 6.9094 6.9115 13.8639 13.8742 15.6566 15.6736 15.8413 15.8618 18.4609 18.4628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7145-0.0000 ( 1595 PWs) bands (ev): -72.8802 -72.8802 -43.3104 -43.3103 -37.0720 -37.0718 -36.8885 -36.8885 -15.8535 -15.8534 -14.8772 -14.8759 -2.3875 -2.3858 -1.9814 -1.9813 2.1409 2.1570 2.4017 2.4195 2.4449 2.4456 6.2181 6.2222 12.8708 12.8783 13.6021 13.6086 17.1493 17.1542 18.8476 18.8476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7145 0.1282 ( 1601 PWs) bands (ev): -72.8802 -72.8802 -43.3104 -43.3103 -37.0724 -37.0722 -36.8890 -36.8889 -15.8425 -15.8424 -14.8725 -14.8713 -2.3834 -2.3785 -2.0696 -2.0643 2.0070 2.0244 2.3687 2.3774 2.5180 2.5350 6.3560 6.3590 13.0345 13.0410 13.7935 13.8002 17.2480 17.2519 18.1622 18.1707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7145 0.2565 ( 1594 PWs) bands (ev): -72.8800 -72.8800 -43.3100 -43.3100 -37.0731 -37.0729 -36.8898 -36.8898 -15.8175 -15.8174 -14.8622 -14.8609 -2.3804 -2.3661 -2.2524 -2.2374 1.7324 1.7424 2.2764 2.2966 2.7164 2.7406 6.6065 6.6080 13.4412 13.4477 14.3549 14.3620 16.5495 16.5662 18.1193 18.1233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7145 0.3847 ( 1599 PWs) bands (ev): -72.8799 -72.8799 -43.3097 -43.3097 -37.0737 -37.0736 -36.8906 -36.8906 -15.7972 -15.7972 -14.8540 -14.8528 -2.4101 -2.3960 -2.3534 -2.3389 1.5501 1.5545 2.1947 2.2188 2.8779 2.9037 6.7604 6.7628 13.9089 13.9179 15.0081 15.0209 15.6006 15.6211 18.7024 18.7043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3190 0.0000 ( 1608 PWs) bands (ev): -72.8806 -72.8806 -43.3112 -43.3111 -37.0692 -37.0691 -36.8861 -36.8861 -15.9346 -15.9343 -14.8586 -14.8579 -2.1739 -2.1735 -2.0254 -2.0254 2.2451 2.2511 2.4512 2.4524 2.6606 2.6669 5.9816 5.9830 12.0383 12.0418 13.9059 13.9086 17.1376 17.1398 19.2050 19.2050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3190 0.1282 ( 1603 PWs) bands (ev): -72.8805 -72.8805 -43.3110 -43.3110 -37.0695 -37.0695 -36.8865 -36.8865 -15.9147 -15.9143 -14.8631 -14.8625 -2.1798 -2.1599 -2.1048 -2.0844 2.1191 2.1322 2.3832 2.3998 2.6745 2.6850 6.1867 6.1879 12.2157 12.2206 14.0607 14.0632 17.0484 17.0519 18.6331 18.6422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3190 0.2565 ( 1596 PWs) bands (ev): -72.8803 -72.8803 -43.3105 -43.3105 -37.0703 -37.0703 -36.8874 -36.8874 -15.8684 -15.8679 -14.8748 -14.8742 -2.2815 -2.2694 -2.1328 -2.1200 1.6707 1.6746 2.4882 2.5170 2.7145 2.7441 6.5358 6.5368 12.7191 12.7264 14.4338 14.4370 16.2398 16.2537 18.6463 18.6501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3190 0.3847 ( 1596 PWs) bands (ev): -72.8802 -72.8802 -43.3104 -43.3104 -37.0711 -37.0710 -36.8882 -36.8882 -15.8294 -15.8292 -14.8857 -14.8852 -2.3938 -2.3909 -2.1137 -2.1106 1.3640 1.3659 2.4892 2.5165 2.8414 2.8695 6.7358 6.7373 13.4015 13.4080 14.5020 14.5049 15.5754 15.5859 18.9818 18.9839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1898 0.0000 ( 1603 PWs) bands (ev): -72.8809 -72.8809 -43.3067 -43.3067 -37.0674 -37.0674 -36.8845 -36.8845 -16.0313 -16.0313 -14.8425 -14.8425 -2.1114 -2.1114 -2.0498 -2.0498 2.3660 2.3660 2.4814 2.4814 2.8436 2.8436 5.9749 5.9749 11.4359 11.4359 14.4341 14.4341 16.9754 16.9754 19.2955 19.2955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1898 0.1282 ( 1597 PWs) bands (ev): -72.8809 -72.8809 -43.3065 -43.3065 -37.0678 -37.0678 -36.8850 -36.8850 -16.0015 -16.0009 -14.8599 -14.8593 -2.1364 -2.1359 -2.0730 -2.0728 2.1625 2.1661 2.4916 2.4964 2.8206 2.8207 6.2156 6.2159 11.6085 11.6124 14.5708 14.5711 16.7794 16.7810 18.9654 18.9728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1898 0.2565 ( 1592 PWs) bands (ev): -72.8807 -72.8807 -43.3061 -43.3061 -37.0687 -37.0687 -36.8859 -36.8859 -15.9293 -15.9286 -14.9031 -14.9023 -2.2542 -2.2537 -2.0533 -2.0532 1.6506 1.6515 2.6832 2.6854 2.7716 2.7717 6.6199 6.6199 12.1322 12.1390 14.7393 14.7395 16.0934 16.1008 19.1086 19.1115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1898 0.3847 ( 1598 PWs) bands (ev): -72.8807 -72.8807 -43.3061 -43.3061 -37.0695 -37.0695 -36.8867 -36.8867 -15.8652 -15.8649 -14.9434 -14.9430 -2.3476 -2.3474 -2.0308 -2.0308 1.3015 1.3017 2.7232 2.7232 2.8464 2.8471 6.8498 6.8499 12.9308 12.9376 14.1201 14.1246 15.9867 15.9898 19.3996 19.3998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0606-0.0000 ( 1607 PWs) bands (ev): -72.8813 -72.8813 -43.2995 -43.2995 -37.0676 -37.0676 -36.8848 -36.8848 -16.1000 -16.0995 -14.8367 -14.8363 -2.2124 -2.2118 -2.0636 -2.0635 2.4741 2.4772 2.5135 2.5140 2.7988 2.8023 6.2704 6.2707 11.1428 11.1443 15.1260 15.1288 16.9652 16.9676 19.0963 19.0963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0606 0.1282 ( 1600 PWs) bands (ev): -72.8812 -72.8812 -43.2991 -43.2991 -37.0680 -37.0680 -36.8851 -36.8851 -16.0633 -16.0625 -14.8641 -14.8633 -2.2234 -2.2040 -2.1096 -2.0893 2.1863 2.1901 2.5885 2.5953 2.8231 2.8306 6.4756 6.4768 11.3164 11.3195 15.2573 15.2602 16.7296 16.7309 18.8616 18.8692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0606 0.2565 ( 1608 PWs) bands (ev): -72.8812 -72.8812 -43.2989 -43.2989 -37.0690 -37.0690 -36.8862 -36.8862 -15.9726 -15.9716 -14.9332 -14.9322 -2.2562 -2.2235 -2.1708 -2.1370 1.7291 1.7311 2.6104 2.6251 2.9148 2.9302 6.8363 6.8377 11.8491 11.8545 15.0893 15.0939 16.3362 16.3384 19.1667 19.1720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0606 0.3847 ( 1603 PWs) bands (ev): -72.8812 -72.8812 -43.2989 -43.2989 -37.0697 -37.0697 -36.8869 -36.8869 -15.8882 -15.8877 -14.9997 -14.9991 -2.2922 -2.2818 -2.1719 -2.1609 1.4216 1.4228 2.5964 2.6131 3.0141 3.0316 7.0521 7.0537 12.6920 12.6981 14.0158 14.0217 16.6549 16.6568 19.7539 19.7576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0686-0.0000 ( 1599 PWs) bands (ev): -72.8813 -72.8813 -43.2922 -43.2922 -37.0695 -37.0695 -36.8866 -36.8866 -16.1111 -16.1099 -14.8412 -14.8407 -2.4285 -2.4269 -2.0398 -2.0397 2.1493 2.1498 2.4875 2.4875 3.0111 3.0112 6.7383 6.7393 11.1483 11.1496 15.6196 15.6208 17.1725 17.1762 18.7968 18.7968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0686 0.1282 ( 1603 PWs) bands (ev): -72.8814 -72.8814 -43.2924 -43.2923 -37.0699 -37.0698 -36.8870 -36.8870 -16.0728 -16.0717 -14.8724 -14.8716 -2.4465 -2.4354 -2.0767 -2.0640 2.0820 2.0887 2.4127 2.4173 3.0397 3.0452 6.8672 6.8698 11.3192 11.3211 15.7827 15.7844 16.8663 16.8692 18.5366 18.5431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0686 0.2565 ( 1604 PWs) bands (ev): -72.8813 -72.8813 -43.2922 -43.2922 -37.0708 -37.0707 -36.8880 -36.8880 -15.9776 -15.9765 -14.9514 -14.9504 -2.4702 -2.4540 -2.1571 -2.1389 1.8554 1.8615 2.3760 2.3806 3.1041 3.1106 7.1057 7.1087 11.8358 11.8393 15.3635 15.3687 16.6286 16.6310 18.9238 18.9281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0686 0.3847 ( 1608 PWs) bands (ev): -72.8813 -72.8813 -43.2922 -43.2921 -37.0715 -37.0714 -36.8887 -36.8887 -15.8874 -15.8869 -15.0281 -15.0272 -2.4679 -2.4580 -2.2321 -2.2215 1.6726 1.6749 2.3733 2.3824 3.1574 3.1674 7.2553 7.2579 12.6280 12.6326 14.1347 14.1398 17.1448 17.1463 19.6494 19.6546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2637-0.0000 ( 1611 PWs) bands (ev): -72.8807 -72.8807 -43.2935 -43.2935 -37.0752 -37.0752 -36.8914 -36.8914 -15.9293 -15.9286 -14.8822 -14.8820 -2.7718 -2.7707 -1.9444 -1.9443 1.4650 1.4654 2.4221 2.4221 3.1118 3.1123 7.0221 7.0238 12.6047 12.6063 14.5899 14.5950 17.4165 17.4170 18.3340 18.3340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2637 0.1282 ( 1606 PWs) bands (ev): -72.8807 -72.8807 -43.2934 -43.2934 -37.0754 -37.0754 -36.8918 -36.8918 -15.9081 -15.9075 -14.8936 -14.8935 -2.7990 -2.7911 -2.0146 -2.0038 1.5486 1.5558 2.3246 2.3348 3.1308 3.1421 7.0764 7.0802 12.7012 12.7034 14.8054 14.8114 17.3959 17.4003 17.7861 17.7867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2637 0.2565 ( 1600 PWs) bands (ev): -72.8806 -72.8806 -43.2933 -43.2933 -37.0760 -37.0760 -36.8926 -36.8926 -15.8581 -15.8577 -14.9220 -14.9217 -2.8470 -2.8362 -2.1647 -2.1506 1.7392 1.7519 2.1653 2.1773 3.1485 3.1594 7.1804 7.1848 12.9482 12.9510 15.3435 15.3504 16.2671 16.2717 18.2962 18.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2637 0.3847 ( 1599 PWs) bands (ev): -72.8806 -72.8806 -43.2933 -43.2932 -37.0765 -37.0765 -36.8933 -36.8933 -15.8148 -15.8147 -14.9479 -14.9473 -2.8722 -2.8666 -2.2864 -2.2796 1.9072 1.9210 2.0543 2.0666 3.1463 3.1505 7.2465 7.2486 13.2160 13.2178 15.1776 15.1811 16.2992 16.3037 18.6277 18.6314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3928-0.0000 ( 1607 PWs) bands (ev): -72.8807 -72.8807 -43.2962 -43.2961 -37.0756 -37.0754 -36.8916 -36.8916 -15.8937 -15.8932 -14.8868 -14.8862 -2.7706 -2.7689 -1.9359 -1.9359 1.4725 1.4740 2.4139 2.4140 3.0183 3.0208 6.9439 6.9486 12.8839 12.8844 14.3684 14.3825 17.2708 17.2751 18.3233 18.3233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3928 0.1282 ( 1606 PWs) bands (ev): -72.8806 -72.8806 -43.2960 -43.2960 -37.0758 -37.0757 -36.8920 -36.8920 -15.8765 -15.8761 -14.8933 -14.8926 -2.7926 -2.7855 -2.0133 -2.0038 1.5495 1.5567 2.3135 2.3246 3.0480 3.0607 6.9986 7.0036 12.9692 12.9712 14.6017 14.6153 17.4687 17.4712 17.5965 17.6027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3928 0.2565 ( 1604 PWs) bands (ev): -72.8805 -72.8805 -43.2960 -43.2959 -37.0764 -37.0763 -36.8928 -36.8928 -15.8364 -15.8362 -14.9096 -14.9086 -2.8337 -2.8237 -2.1757 -2.1629 1.7183 1.7313 2.1571 2.1684 3.0839 3.0962 7.1039 7.1081 13.1783 13.1816 15.2267 15.2387 16.3789 16.3852 18.1041 18.1094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3928 0.3847 ( 1599 PWs) bands (ev): -72.8804 -72.8804 -43.2957 -43.2956 -37.0769 -37.0768 -36.8935 -36.8935 -15.8025 -15.8025 -14.9243 -14.9231 -2.8568 -2.8514 -2.3032 -2.2968 1.8735 1.8878 2.0383 2.0482 3.0971 3.1070 7.1731 7.1749 13.3905 13.3949 15.4104 15.4172 16.1777 16.1888 18.5761 18.5810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5220-0.0000 ( 1601 PWs) bands (ev): -72.8803 -72.8803 -43.3027 -43.3026 -37.0743 -37.0741 -36.8905 -36.8905 -15.8649 -15.8647 -14.8834 -14.8822 -2.6267 -2.6248 -1.9515 -1.9514 1.7341 1.7376 2.4158 2.4162 2.7429 2.7481 6.6208 6.6263 12.9591 12.9624 14.1221 14.1377 17.0964 17.1039 18.4946 18.4946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5220 0.1282 ( 1603 PWs) bands (ev): -72.8803 -72.8803 -43.3027 -43.3026 -37.0746 -37.0744 -36.8909 -36.8909 -15.8515 -15.8514 -14.8839 -14.8827 -2.6357 -2.6294 -2.0341 -2.0264 1.7469 1.7561 2.3084 2.3196 2.8022 2.8166 6.7046 6.7094 13.0684 13.0713 14.3702 14.3852 17.2902 17.2966 17.7550 17.7618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5220 0.2565 ( 1597 PWs) bands (ev): -72.8802 -72.8802 -43.3025 -43.3024 -37.0752 -37.0750 -36.8917 -36.8917 -15.8210 -15.8209 -14.8854 -14.8841 -2.6535 -2.6435 -2.2059 -2.1942 1.7556 1.7694 2.1577 2.1631 2.9065 2.9209 6.8687 6.8717 13.3575 13.3616 15.0539 15.0667 16.4908 16.5019 17.8767 17.8816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5220 0.3847 ( 1600 PWs) bands (ev): -72.8802 -72.8802 -43.3022 -43.3021 -37.0758 -37.0756 -36.8925 -36.8925 -15.7958 -15.7957 -14.8873 -14.8859 -2.6631 -2.6568 -2.3374 -2.3306 1.7867 1.7956 2.0195 2.0333 2.9900 3.0079 6.9790 6.9811 13.7031 13.7112 15.5465 15.5543 15.8817 15.8964 18.5694 18.5725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6512-0.0000 ( 1595 PWs) bands (ev): -72.8802 -72.8802 -43.3104 -43.3103 -37.0720 -37.0718 -36.8885 -36.8885 -15.8535 -15.8534 -14.8772 -14.8759 -2.3875 -2.3858 -1.9814 -1.9813 2.1409 2.1570 2.4017 2.4195 2.4449 2.4456 6.2181 6.2222 12.8708 12.8783 13.6021 13.6086 17.1493 17.1542 18.8476 18.8476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6512 0.1282 ( 1601 PWs) bands (ev): -72.8802 -72.8802 -43.3104 -43.3103 -37.0724 -37.0722 -36.8890 -36.8889 -15.8425 -15.8424 -14.8725 -14.8713 -2.3834 -2.3785 -2.0696 -2.0643 2.0070 2.0244 2.3687 2.3774 2.5180 2.5350 6.3560 6.3590 13.0345 13.0410 13.7935 13.8002 17.2480 17.2519 18.1622 18.1707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6512 0.2565 ( 1594 PWs) bands (ev): -72.8800 -72.8800 -43.3100 -43.3100 -37.0731 -37.0729 -36.8898 -36.8898 -15.8175 -15.8174 -14.8622 -14.8609 -2.3804 -2.3661 -2.2524 -2.2374 1.7324 1.7424 2.2764 2.2966 2.7164 2.7406 6.6065 6.6080 13.4412 13.4477 14.3549 14.3620 16.5495 16.5662 18.1193 18.1233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6512 0.3847 ( 1599 PWs) bands (ev): -72.8799 -72.8799 -43.3097 -43.3097 -37.0737 -37.0736 -36.8906 -36.8906 -15.7972 -15.7972 -14.8540 -14.8528 -2.4101 -2.3960 -2.3534 -2.3389 1.5501 1.5545 2.1947 2.2188 2.8779 2.9037 6.7604 6.7628 13.9089 13.9179 15.0081 15.0209 15.6006 15.6211 18.7024 18.7043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7804-0.0000 ( 1596 PWs) bands (ev): -72.8801 -72.8801 -43.3154 -43.3153 -37.0698 -37.0697 -36.8865 -36.8865 -15.8650 -15.8648 -14.8707 -14.8699 -2.1594 -2.1585 -2.0097 -2.0096 2.1304 2.1360 2.4327 2.4338 2.6270 2.6333 5.8948 5.8966 12.5941 12.6013 13.2187 13.2192 17.1931 17.1949 19.2555 19.2555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7804 0.1282 ( 1595 PWs) bands (ev): -72.8800 -72.8800 -43.3153 -43.3153 -37.0701 -37.0700 -36.8870 -36.8870 -15.8535 -15.8533 -14.8646 -14.8638 -2.1547 -2.1536 -2.0918 -2.0914 2.0985 2.1249 2.2642 2.2934 2.6429 2.6525 6.0954 6.0966 12.8285 12.8372 13.3156 13.3167 17.1846 17.1891 18.5857 18.5962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7804 0.2565 ( 1599 PWs) bands (ev): -72.8800 -72.8800 -43.3153 -43.3153 -37.0710 -37.0709 -36.8879 -36.8879 -15.8274 -15.8272 -14.8510 -14.8503 -2.2977 -2.2969 -2.1094 -2.1088 1.6533 1.6586 2.4240 2.4554 2.6548 2.6869 6.4275 6.4283 13.4747 13.4926 13.5743 13.5802 16.4411 16.4597 18.4630 18.4669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7804 0.3847 ( 1595 PWs) bands (ev): -72.8799 -72.8799 -43.3150 -43.3149 -37.0717 -37.0715 -36.8887 -36.8887 -15.8062 -15.8061 -14.8400 -14.8394 -2.4368 -2.4362 -2.0889 -2.0884 1.3447 1.3470 2.4450 2.4764 2.7802 2.8126 6.6098 6.6115 13.8313 13.8363 14.3612 14.3801 15.3992 15.4215 18.6950 18.6979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2531-0.0000 ( 1596 PWs) bands (ev): -72.8802 -72.8802 -43.3156 -43.3156 -37.0687 -37.0687 -36.8856 -36.8856 -15.8966 -15.8966 -14.8633 -14.8633 -2.0780 -2.0780 -2.0180 -2.0180 2.0927 2.0927 2.4439 2.4439 2.8173 2.8173 5.7898 5.7898 12.2061 12.2061 13.3798 13.3798 17.1525 17.1525 19.4238 19.4238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2531 0.1282 ( 1597 PWs) bands (ev): -72.8802 -72.8802 -43.3157 -43.3157 -37.0690 -37.0690 -36.8860 -36.8860 -15.8817 -15.8814 -14.8610 -14.8608 -2.1281 -2.1272 -2.0408 -2.0406 2.1120 2.1316 2.2377 2.2589 2.7889 2.7890 6.0239 6.0242 12.4063 12.4111 13.4976 13.4987 17.0801 17.0845 18.7810 18.7913 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2531 0.2565 ( 1599 PWs) bands (ev): -72.8801 -72.8801 -43.3156 -43.3156 -37.0699 -37.0698 -36.8870 -36.8870 -15.8472 -15.8468 -14.8561 -14.8559 -2.3044 -2.3036 -2.0130 -2.0129 1.6175 1.6201 2.4859 2.4902 2.7260 2.7261 6.3995 6.3996 12.9529 12.9608 13.8204 13.8249 16.3076 16.3247 18.6334 18.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2531 0.3847 ( 1595 PWs) bands (ev): -72.8800 -72.8800 -43.3152 -43.3152 -37.0706 -37.0706 -36.8878 -36.8878 -15.8188 -15.8186 -14.8524 -14.8523 -2.4385 -2.4382 -1.9861 -1.9861 1.2686 1.2692 2.6636 2.6640 2.7056 2.7064 6.5994 6.5994 13.5484 13.5512 14.2413 14.2538 15.3632 15.3813 18.7603 18.7616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1239-0.0000 ( 1608 PWs) bands (ev): -72.8806 -72.8806 -43.3112 -43.3111 -37.0692 -37.0691 -36.8861 -36.8861 -15.9346 -15.9343 -14.8586 -14.8579 -2.1739 -2.1735 -2.0254 -2.0254 2.2451 2.2511 2.4512 2.4524 2.6606 2.6669 5.9816 5.9830 12.0383 12.0418 13.9059 13.9086 17.1376 17.1398 19.2050 19.2050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1239 0.1282 ( 1603 PWs) bands (ev): -72.8805 -72.8805 -43.3110 -43.3110 -37.0695 -37.0695 -36.8865 -36.8865 -15.9147 -15.9143 -14.8631 -14.8625 -2.1798 -2.1599 -2.1048 -2.0844 2.1191 2.1322 2.3832 2.3998 2.6745 2.6850 6.1867 6.1879 12.2157 12.2206 14.0607 14.0632 17.0484 17.0519 18.6331 18.6422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1239 0.2565 ( 1596 PWs) bands (ev): -72.8803 -72.8803 -43.3105 -43.3105 -37.0703 -37.0703 -36.8874 -36.8874 -15.8684 -15.8679 -14.8748 -14.8742 -2.2815 -2.2694 -2.1328 -2.1200 1.6707 1.6746 2.4882 2.5170 2.7145 2.7441 6.5358 6.5368 12.7191 12.7264 14.4338 14.4370 16.2398 16.2537 18.6463 18.6501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1239 0.3847 ( 1596 PWs) bands (ev): -72.8802 -72.8802 -43.3104 -43.3104 -37.0711 -37.0710 -36.8882 -36.8882 -15.8294 -15.8292 -14.8857 -14.8852 -2.3938 -2.3909 -2.1137 -2.1106 1.3640 1.3659 2.4892 2.5165 2.8414 2.8695 6.7358 6.7373 13.4015 13.4080 14.5020 14.5049 15.5754 15.5859 18.9818 18.9839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0053-0.0000 ( 1612 PWs) bands (ev): -72.8808 -72.8808 -43.3036 -43.3036 -37.0711 -37.0710 -36.8879 -36.8879 -15.9584 -15.9579 -14.8611 -14.8601 -2.4017 -2.4013 -2.0053 -2.0053 2.1122 2.1166 2.4498 2.4505 2.6942 2.6996 6.3791 6.3814 12.0941 12.0984 14.5167 14.5227 17.1879 17.1927 18.8230 18.8230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0053 0.1282 ( 1600 PWs) bands (ev): -72.8807 -72.8807 -43.3033 -43.3033 -37.0713 -37.0712 -36.8882 -36.8882 -15.9351 -15.9346 -14.8718 -14.8709 -2.4102 -2.3994 -2.0732 -2.0609 2.0212 2.0320 2.3790 2.3846 2.7506 2.7605 6.5211 6.5235 12.2497 12.2541 14.7241 14.7296 17.1350 17.1388 18.1882 18.1956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0053 0.2565 ( 1592 PWs) bands (ev): -72.8805 -72.8805 -43.3030 -43.3029 -37.0720 -37.0720 -36.8891 -36.8890 -15.8801 -15.8796 -14.8986 -14.8979 -2.4239 -2.4025 -2.2135 -2.1902 1.7774 1.7855 2.3115 2.3236 2.8773 2.8925 6.7852 6.7873 12.6986 12.7042 15.2252 15.2284 16.1764 16.1872 18.3487 18.3526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0053 0.3847 ( 1605 PWs) bands (ev): -72.8805 -72.8805 -43.3030 -43.3029 -37.0728 -37.0727 -36.8899 -36.8899 -15.8327 -15.8325 -14.9234 -14.9230 -2.4226 -2.4015 -2.3269 -2.3050 1.5982 1.6017 2.2638 2.2819 2.9863 3.0057 6.9537 6.9560 13.3390 13.3455 14.8208 14.8268 16.0431 16.0495 18.9841 18.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1345-0.0000 ( 1605 PWs) bands (ev): -72.8808 -72.8808 -43.2964 -43.2964 -37.0733 -37.0733 -36.8899 -36.8899 -15.9557 -15.9550 -14.8712 -14.8703 -2.6327 -2.6324 -1.9722 -1.9722 1.7122 1.7129 2.4379 2.4379 2.9763 2.9780 6.7940 6.7954 12.2985 12.3020 14.7668 14.7704 17.3124 17.3167 18.5060 18.5060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1345 0.1282 ( 1602 PWs) bands (ev): -72.8808 -72.8808 -43.2964 -43.2964 -37.0736 -37.0736 -36.8903 -36.8902 -15.9321 -15.9314 -14.8844 -14.8837 -2.6539 -2.6452 -2.0368 -2.0255 1.7464 1.7542 2.3334 2.3422 3.0080 3.0183 6.8787 6.8817 12.4245 12.4278 14.9969 15.0008 17.2852 17.2902 17.8780 17.8824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1345 0.2565 ( 1601 PWs) bands (ev): -72.8807 -72.8807 -43.2962 -43.2962 -37.0743 -37.0743 -36.8911 -36.8911 -15.8759 -15.8754 -14.9173 -14.9170 -2.6887 -2.6758 -2.1753 -2.1596 1.8082 1.8218 2.1730 2.1816 3.0625 3.0721 7.0448 7.0482 12.7792 12.7828 15.6035 15.6066 16.1038 16.1115 18.2659 18.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1345 0.3847 ( 1605 PWs) bands (ev): -72.8807 -72.8807 -43.2962 -43.2962 -37.0749 -37.0749 -36.8919 -36.8919 -15.8269 -15.8267 -14.9476 -14.9475 -2.7020 -2.6949 -2.2900 -2.2818 1.8490 1.8575 2.0775 2.0869 3.1009 3.1110 7.1559 7.1584 13.2467 13.2512 15.0134 15.0192 16.3382 16.3421 18.8427 18.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 8.1257 ev ! total energy = -221.20476226 Ry Harris-Foulkes estimate = -221.20476213 Ry estimated scf accuracy < 5.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -171.54315934 Ry hartree contribution = 94.48431842 Ry xc contribution = -38.02870681 Ry ewald contribution = -106.11721452 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file MgF2.save init_run : 4.87s CPU 24.88s WALL ( 1 calls) electrons : 121.27s CPU 125.24s WALL ( 1 calls) Called by init_run: wfcinit : 2.69s CPU 6.51s WALL ( 1 calls) potinit : 0.33s CPU 2.90s WALL ( 1 calls) Called by electrons: c_bands : 106.43s CPU 107.55s WALL ( 11 calls) sum_band : 13.34s CPU 14.06s WALL ( 11 calls) v_of_rho : 0.14s CPU 1.67s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.13s CPU 1.15s WALL ( 12 calls) newd : 0.38s CPU 0.84s WALL ( 12 calls) mix_rho : 0.44s CPU 1.48s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.38s WALL ( 3772 calls) cegterg : 103.56s CPU 104.09s WALL ( 1804 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.68s WALL ( 1804 calls) addusdens : 0.08s CPU 0.15s WALL ( 11 calls) Called by *egterg: h_psi : 59.04s CPU 62.21s WALL ( 6092 calls) s_psi : 1.50s CPU 2.25s WALL ( 6092 calls) g_psi : 0.03s CPU 0.12s WALL ( 4124 calls) cdiaghg : 25.52s CPU 25.82s WALL ( 5928 calls) cegterg:over : 8.01s CPU 6.69s WALL ( 4124 calls) cegterg:upda : 0.27s CPU 0.89s WALL ( 4124 calls) cegterg:last : 0.16s CPU 0.48s WALL ( 1804 calls) Called by h_psi: h_psi:vloc : 52.48s CPU 54.87s WALL ( 6092 calls) h_psi:vnl : 6.52s CPU 7.24s WALL ( 6092 calls) add_vuspsi : 0.56s CPU 1.63s WALL ( 6092 calls) General routines calbec : 8.08s CPU 6.95s WALL ( 7896 calls) fft : 0.64s CPU 2.07s WALL ( 356 calls) ffts : 0.06s CPU 0.20s WALL ( 92 calls) fftw : 60.45s CPU 62.14s WALL ( 688276 calls) interpolate : 0.18s CPU 0.34s WALL ( 92 calls) Parallel routines fft_scatter : 41.01s CPU 42.13s WALL ( 688724 calls) PWSCF : 2m18.32s CPU 3m27.33s WALL This run was terminated on: 15:13: 5 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=