Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 7: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 18 5 986 344 57 Max 37 19 6 991 359 62 Sum 1313 659 199 35559 12631 2123 bravais-lattice index = 14 lattice parameter (alat) = 7.1293 a.u. unit-cell volume = 355.5548 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.129279 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.115912 celldm(5)= 0.115912 celldm(6)= 0.115912 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.115912 0.993259 0.000000 ) a(3) = ( 0.115912 0.103172 0.987887 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.116699 -0.105146 ) b(2) = ( 0.000000 1.006786 -0.105146 ) b(3) = ( 0.000000 0.000000 1.012262 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Ba 10.00 137.32700 Ba( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1446088), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2892177), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4338265), wk = 0.0058309 k( 5) = ( 0.0000000 0.1438266 -0.0150208), wk = 0.0058309 k( 6) = ( 0.0000000 0.1438266 0.1295880), wk = 0.0058309 k( 7) = ( 0.0000000 0.1438266 0.2741969), wk = 0.0058309 k( 8) = ( 0.0000000 0.1438266 0.4188057), wk = 0.0058309 k( 9) = ( 0.0000000 0.1438266 -0.4488474), wk = 0.0058309 k( 10) = ( 0.0000000 0.1438266 -0.3042385), wk = 0.0058309 k( 11) = ( 0.0000000 0.1438266 -0.1596297), wk = 0.0058309 k( 12) = ( 0.0000000 0.2876532 -0.0300416), wk = 0.0058309 k( 13) = ( 0.0000000 0.2876532 0.1145672), wk = 0.0058309 k( 14) = ( 0.0000000 0.2876532 0.2591761), wk = 0.0058309 k( 15) = ( 0.0000000 0.2876532 0.4037849), wk = 0.0058309 k( 16) = ( 0.0000000 0.2876532 -0.4638682), wk = 0.0058309 k( 17) = ( 0.0000000 0.2876532 -0.3192593), wk = 0.0058309 k( 18) = ( 0.0000000 0.2876532 -0.1746505), wk = 0.0058309 k( 19) = ( 0.0000000 0.4314798 -0.0450625), wk = 0.0058309 k( 20) = ( 0.0000000 0.4314798 0.0995464), wk = 0.0058309 k( 21) = ( 0.0000000 0.4314798 0.2441552), wk = 0.0058309 k( 22) = ( 0.0000000 0.4314798 0.3887641), wk = 0.0058309 k( 23) = ( 0.0000000 0.4314798 -0.4788890), wk = 0.0058309 k( 24) = ( 0.0000000 0.4314798 -0.3342802), wk = 0.0058309 k( 25) = ( 0.0000000 0.4314798 -0.1896713), wk = 0.0058309 k( 26) = ( 0.1428571 -0.0166712 -0.0150208), wk = 0.0058309 k( 27) = ( 0.1428571 -0.0166712 0.1295880), wk = 0.0058309 k( 28) = ( 0.1428571 -0.0166712 0.2741969), wk = 0.0058309 k( 29) = ( 0.1428571 -0.0166712 0.4188057), wk = 0.0058309 k( 30) = ( 0.1428571 -0.0166712 -0.4488474), wk = 0.0058309 k( 31) = ( 0.1428571 -0.0166712 -0.3042385), wk = 0.0058309 k( 32) = ( 0.1428571 -0.0166712 -0.1596297), wk = 0.0058309 k( 33) = ( 0.1428571 0.1271554 -0.0300416), wk = 0.0058309 k( 34) = ( 0.1428571 0.1271554 0.1145672), wk = 0.0058309 k( 35) = ( 0.1428571 0.1271554 0.2591761), wk = 0.0058309 k( 36) = ( 0.1428571 0.1271554 0.4037849), wk = 0.0058309 k( 37) = ( 0.1428571 0.1271554 -0.4638682), wk = 0.0058309 k( 38) = ( 0.1428571 0.1271554 -0.3192593), wk = 0.0058309 k( 39) = ( 0.1428571 0.1271554 -0.1746505), wk = 0.0058309 k( 40) = ( 0.1428571 0.2709820 -0.0450625), wk = 0.0058309 k( 41) = ( 0.1428571 0.2709820 0.0995464), wk = 0.0058309 k( 42) = ( 0.1428571 0.2709820 0.2441552), wk = 0.0058309 k( 43) = ( 0.1428571 0.2709820 0.3887641), wk = 0.0058309 k( 44) = ( 0.1428571 0.2709820 -0.4788890), wk = 0.0058309 k( 45) = ( 0.1428571 0.2709820 -0.3342802), wk = 0.0058309 k( 46) = ( 0.1428571 0.2709820 -0.1896713), wk = 0.0058309 k( 47) = ( 0.1428571 0.4148086 -0.0600833), wk = 0.0058309 k( 48) = ( 0.1428571 0.4148086 0.0845256), wk = 0.0058309 k( 49) = ( 0.1428571 0.4148086 0.2291344), wk = 0.0058309 k( 50) = ( 0.1428571 0.4148086 0.3737433), wk = 0.0058309 k( 51) = ( 0.1428571 0.4148086 -0.4939098), wk = 0.0058309 k( 52) = ( 0.1428571 0.4148086 -0.3493010), wk = 0.0058309 k( 53) = ( 0.1428571 0.4148086 -0.2046921), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4481511 0.0300416), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4481511 0.1746505), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4481511 0.3192593), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4481511 0.4638682), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4481511 -0.4037849), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4481511 -0.2591761), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4481511 -0.1145672), wk = 0.0058309 k( 61) = ( 0.1428571 -0.3043245 0.0150208), wk = 0.0058309 k( 62) = ( 0.1428571 -0.3043245 0.1596297), wk = 0.0058309 k( 63) = ( 0.1428571 -0.3043245 0.3042385), wk = 0.0058309 k( 64) = ( 0.1428571 -0.3043245 0.4488474), wk = 0.0058309 k( 65) = ( 0.1428571 -0.3043245 -0.4188057), wk = 0.0058309 k( 66) = ( 0.1428571 -0.3043245 -0.2741969), wk = 0.0058309 k( 67) = ( 0.1428571 -0.3043245 -0.1295880), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1604979 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1604979 0.1446088), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1604979 0.2892177), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1604979 0.4338265), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1604979 -0.4338265), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1604979 -0.2892177), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1604979 -0.1446088), wk = 0.0058309 k( 75) = ( 0.2857143 -0.0333425 -0.0300416), wk = 0.0058309 k( 76) = ( 0.2857143 -0.0333425 0.1145672), wk = 0.0058309 k( 77) = ( 0.2857143 -0.0333425 0.2591761), wk = 0.0058309 k( 78) = ( 0.2857143 -0.0333425 0.4037849), wk = 0.0058309 k( 79) = ( 0.2857143 -0.0333425 -0.4638682), wk = 0.0058309 k( 80) = ( 0.2857143 -0.0333425 -0.3192593), wk = 0.0058309 k( 81) = ( 0.2857143 -0.0333425 -0.1746505), wk = 0.0058309 k( 82) = ( 0.2857143 0.1104841 -0.0450625), wk = 0.0058309 k( 83) = ( 0.2857143 0.1104841 0.0995464), wk = 0.0058309 k( 84) = ( 0.2857143 0.1104841 0.2441552), wk = 0.0058309 k( 85) = ( 0.2857143 0.1104841 0.3887641), wk = 0.0058309 k( 86) = ( 0.2857143 0.1104841 -0.4788890), wk = 0.0058309 k( 87) = ( 0.2857143 0.1104841 -0.3342802), wk = 0.0058309 k( 88) = ( 0.2857143 0.1104841 -0.1896713), wk = 0.0058309 k( 89) = ( 0.2857143 0.2543107 -0.0600833), wk = 0.0058309 k( 90) = ( 0.2857143 0.2543107 0.0845256), wk = 0.0058309 k( 91) = ( 0.2857143 0.2543107 0.2291344), wk = 0.0058309 k( 92) = ( 0.2857143 0.2543107 0.3737433), wk = 0.0058309 k( 93) = ( 0.2857143 0.2543107 -0.4939098), wk = 0.0058309 k( 94) = ( 0.2857143 0.2543107 -0.3493010), wk = 0.0058309 k( 95) = ( 0.2857143 0.2543107 -0.2046921), wk = 0.0058309 k( 96) = ( 0.2857143 0.3981373 -0.0751041), wk = 0.0058309 k( 97) = ( 0.2857143 0.3981373 0.0695047), wk = 0.0058309 k( 98) = ( 0.2857143 0.3981373 0.2141136), wk = 0.0058309 k( 99) = ( 0.2857143 0.3981373 0.3587224), wk = 0.0058309 k( 100) = ( 0.2857143 0.3981373 -0.5089306), wk = 0.0058309 k( 101) = ( 0.2857143 0.3981373 -0.3643218), wk = 0.0058309 k( 102) = ( 0.2857143 0.3981373 -0.2197130), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4648223 0.0150208), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4648223 0.1596297), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4648223 0.3042385), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4648223 0.4488474), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4648223 -0.4188057), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4648223 -0.2741969), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4648223 -0.1295880), wk = 0.0058309 k( 110) = ( 0.2857143 -0.3209957 -0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.3209957 0.1446088), wk = 0.0058309 k( 112) = ( 0.2857143 -0.3209957 0.2892177), wk = 0.0058309 k( 113) = ( 0.2857143 -0.3209957 0.4338265), wk = 0.0058309 k( 114) = ( 0.2857143 -0.3209957 -0.4338265), wk = 0.0058309 k( 115) = ( 0.2857143 -0.3209957 -0.2892177), wk = 0.0058309 k( 116) = ( 0.2857143 -0.3209957 -0.1446088), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1771691 -0.0150208), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1771691 0.1295880), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1771691 0.2741969), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1771691 0.4188057), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1771691 -0.4488474), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1771691 -0.3042385), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1771691 -0.1596297), wk = 0.0058309 k( 124) = ( 0.4285714 -0.0500137 -0.0450625), wk = 0.0058309 k( 125) = ( 0.4285714 -0.0500137 0.0995464), wk = 0.0058309 k( 126) = ( 0.4285714 -0.0500137 0.2441552), wk = 0.0058309 k( 127) = ( 0.4285714 -0.0500137 0.3887641), wk = 0.0058309 k( 128) = ( 0.4285714 -0.0500137 -0.4788890), wk = 0.0058309 k( 129) = ( 0.4285714 -0.0500137 -0.3342802), wk = 0.0058309 k( 130) = ( 0.4285714 -0.0500137 -0.1896713), wk = 0.0058309 k( 131) = ( 0.4285714 0.0938129 -0.0600833), wk = 0.0058309 k( 132) = ( 0.4285714 0.0938129 0.0845256), wk = 0.0058309 k( 133) = ( 0.4285714 0.0938129 0.2291344), wk = 0.0058309 k( 134) = ( 0.4285714 0.0938129 0.3737433), wk = 0.0058309 k( 135) = ( 0.4285714 0.0938129 -0.4939098), wk = 0.0058309 k( 136) = ( 0.4285714 0.0938129 -0.3493010), wk = 0.0058309 k( 137) = ( 0.4285714 0.0938129 -0.2046921), wk = 0.0058309 k( 138) = ( 0.4285714 0.2376395 -0.0751041), wk = 0.0058309 k( 139) = ( 0.4285714 0.2376395 0.0695047), wk = 0.0058309 k( 140) = ( 0.4285714 0.2376395 0.2141136), wk = 0.0058309 k( 141) = ( 0.4285714 0.2376395 0.3587224), wk = 0.0058309 k( 142) = ( 0.4285714 0.2376395 -0.5089306), wk = 0.0058309 k( 143) = ( 0.4285714 0.2376395 -0.3643218), wk = 0.0058309 k( 144) = ( 0.4285714 0.2376395 -0.2197130), wk = 0.0058309 k( 145) = ( 0.4285714 0.3814661 -0.0901249), wk = 0.0058309 k( 146) = ( 0.4285714 0.3814661 0.0544839), wk = 0.0058309 k( 147) = ( 0.4285714 0.3814661 0.1990928), wk = 0.0058309 k( 148) = ( 0.4285714 0.3814661 0.3437016), wk = 0.0058309 k( 149) = ( 0.4285714 0.3814661 -0.5239515), wk = 0.0058309 k( 150) = ( 0.4285714 0.3814661 -0.3793426), wk = 0.0058309 k( 151) = ( 0.4285714 0.3814661 -0.2347338), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4814936 -0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4814936 0.1446088), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4814936 0.2892177), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4814936 0.4338265), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4814936 -0.4338265), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4814936 -0.2892177), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4814936 -0.1446088), wk = 0.0058309 k( 159) = ( 0.4285714 -0.3376670 -0.0150208), wk = 0.0058309 k( 160) = ( 0.4285714 -0.3376670 0.1295880), wk = 0.0058309 k( 161) = ( 0.4285714 -0.3376670 0.2741969), wk = 0.0058309 k( 162) = ( 0.4285714 -0.3376670 0.4188057), wk = 0.0058309 k( 163) = ( 0.4285714 -0.3376670 -0.4488474), wk = 0.0058309 k( 164) = ( 0.4285714 -0.3376670 -0.3042385), wk = 0.0058309 k( 165) = ( 0.4285714 -0.3376670 -0.1596297), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1938403 -0.0300416), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1938403 0.1145672), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1938403 0.2591761), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1938403 0.4037849), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1938403 -0.4638682), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1938403 -0.3192593), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1938403 -0.1746505), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0058309 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0058309 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0058309 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0058309 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0058309 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0058309 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0058309 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0058309 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0058309 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0058309 k( 26) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0058309 k( 27) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0058309 k( 28) = ( 0.1428571 0.0000000 0.2857143), wk = 0.0058309 k( 29) = ( 0.1428571 0.0000000 0.4285714), wk = 0.0058309 k( 30) = ( 0.1428571 0.0000000 -0.4285714), wk = 0.0058309 k( 31) = ( 0.1428571 0.0000000 -0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 0.0000000 -0.1428571), wk = 0.0058309 k( 33) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 0.1428571 -0.4285714), wk = 0.0058309 k( 38) = ( 0.1428571 0.1428571 -0.2857143), wk = 0.0058309 k( 39) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0058309 k( 40) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0058309 k( 41) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 42) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 43) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 44) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0058309 k( 45) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0058309 k( 46) = ( 0.1428571 0.2857143 -0.1428571), wk = 0.0058309 k( 47) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0058309 k( 48) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 49) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 50) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 51) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0058309 k( 52) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0058309 k( 53) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4285714 -0.2857143), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4285714 -0.1428571), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2857143 -0.2857143), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2857143 -0.1428571), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1428571 -0.4285714), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1428571 -0.2857143), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1428571 -0.1428571), wk = 0.0058309 k( 75) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0058309 k( 76) = ( 0.2857143 0.0000000 0.1428571), wk = 0.0058309 k( 77) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0058309 k( 78) = ( 0.2857143 0.0000000 0.4285714), wk = 0.0058309 k( 79) = ( 0.2857143 0.0000000 -0.4285714), wk = 0.0058309 k( 80) = ( 0.2857143 0.0000000 -0.2857143), wk = 0.0058309 k( 81) = ( 0.2857143 0.0000000 -0.1428571), wk = 0.0058309 k( 82) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0058309 k( 83) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 84) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 85) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 86) = ( 0.2857143 0.1428571 -0.4285714), wk = 0.0058309 k( 87) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0058309 k( 88) = ( 0.2857143 0.1428571 -0.1428571), wk = 0.0058309 k( 89) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0058309 k( 90) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 91) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 92) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 93) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0058309 k( 94) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0058309 k( 95) = ( 0.2857143 0.2857143 -0.1428571), wk = 0.0058309 k( 96) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0058309 k( 97) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 98) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 99) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 100) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0058309 k( 101) = ( 0.2857143 0.4285714 -0.2857143), wk = 0.0058309 k( 102) = ( 0.2857143 0.4285714 -0.1428571), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4285714 -0.1428571), wk = 0.0058309 k( 110) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 112) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 113) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 114) = ( 0.2857143 -0.2857143 -0.4285714), wk = 0.0058309 k( 115) = ( 0.2857143 -0.2857143 -0.2857143), wk = 0.0058309 k( 116) = ( 0.2857143 -0.2857143 -0.1428571), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1428571 -0.4285714), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1428571 -0.2857143), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1428571 -0.1428571), wk = 0.0058309 k( 124) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0058309 k( 125) = ( 0.4285714 -0.0000000 0.1428571), wk = 0.0058309 k( 126) = ( 0.4285714 -0.0000000 0.2857143), wk = 0.0058309 k( 127) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0058309 k( 128) = ( 0.4285714 -0.0000000 -0.4285714), wk = 0.0058309 k( 129) = ( 0.4285714 -0.0000000 -0.2857143), wk = 0.0058309 k( 130) = ( 0.4285714 -0.0000000 -0.1428571), wk = 0.0058309 k( 131) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0058309 k( 132) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 133) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 134) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 135) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0058309 k( 136) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0058309 k( 137) = ( 0.4285714 0.1428571 -0.1428571), wk = 0.0058309 k( 138) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0058309 k( 139) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 140) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 141) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 142) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0058309 k( 143) = ( 0.4285714 0.2857143 -0.2857143), wk = 0.0058309 k( 144) = ( 0.4285714 0.2857143 -0.1428571), wk = 0.0058309 k( 145) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0058309 k( 146) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 147) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 148) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 149) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0058309 k( 150) = ( 0.4285714 0.4285714 -0.2857143), wk = 0.0058309 k( 151) = ( 0.4285714 0.4285714 -0.1428571), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4285714 -0.4285714), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4285714 -0.2857143), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4285714 -0.1428571), wk = 0.0058309 k( 159) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0058309 k( 160) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 161) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 162) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 163) = ( 0.4285714 -0.2857143 -0.4285714), wk = 0.0058309 k( 164) = ( 0.4285714 -0.2857143 -0.2857143), wk = 0.0058309 k( 165) = ( 0.4285714 -0.2857143 -0.1428571), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1428571 -0.4285714), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1428571 -0.2857143), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0058309 Dense grid: 35559 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 12631 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 100, 26) NL pseudopotentials 0.05 Mb ( 50, 63) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 990) G-vector shells 0.01 Mb ( 823) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 100, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 63, 2, 26) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 17.98288, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 26.8 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 10.6 secs total energy = -87.39302193 Ry Harris-Foulkes estimate = -87.80079664 Ry estimated scf accuracy < 0.56111003 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 3.1 total cpu time spent up to now is 16.0 secs total energy = -87.51994367 Ry Harris-Foulkes estimate = -87.69781306 Ry estimated scf accuracy < 0.33083606 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-03, avg # of iterations = 2.1 total cpu time spent up to now is 20.6 secs total energy = -87.60402851 Ry Harris-Foulkes estimate = -87.60647353 Ry estimated scf accuracy < 0.00588041 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-05, avg # of iterations = 4.1 total cpu time spent up to now is 27.1 secs total energy = -87.60562739 Ry Harris-Foulkes estimate = -87.60562434 Ry estimated scf accuracy < 0.00008566 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-07, avg # of iterations = 3.4 total cpu time spent up to now is 33.4 secs total energy = -87.60565142 Ry Harris-Foulkes estimate = -87.60565182 Ry estimated scf accuracy < 0.00000175 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-09, avg # of iterations = 3.0 total cpu time spent up to now is 39.4 secs total energy = -87.60565217 Ry Harris-Foulkes estimate = -87.60565230 Ry estimated scf accuracy < 0.00000030 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 2.0 total cpu time spent up to now is 44.5 secs total energy = -87.60565223 Ry Harris-Foulkes estimate = -87.60565223 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-11, avg # of iterations = 2.6 total cpu time spent up to now is 50.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1605 PWs) bands (ev): -18.2053 -18.2053 -4.6176 -4.6176 -4.4536 -4.4536 -2.4486 -2.4486 -2.3249 -2.3249 5.7632 5.7632 6.0684 6.0684 7.3844 7.3844 7.4832 7.4832 9.4021 9.4021 9.4184 9.4184 13.6163 13.6163 13.6579 13.6579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1446 ( 1579 PWs) bands (ev): -18.1833 -18.1833 -4.9489 -4.9489 -4.2346 -4.2346 -2.4164 -2.4164 -2.3254 -2.3254 5.1956 5.1956 6.2946 6.2946 7.2714 7.2714 7.3998 7.3998 9.6124 9.6124 10.2025 10.2025 13.5134 13.5135 13.9139 13.9139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2892 ( 1573 PWs) bands (ev): -18.1332 -18.1332 -5.3829 -5.3829 -4.0534 -4.0534 -2.4095 -2.4095 -2.2228 -2.2228 4.4178 4.4178 6.3343 6.3343 6.9775 6.9775 7.4415 7.4415 10.1808 10.1808 11.9348 11.9348 13.0983 13.0983 14.4251 14.4251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4338 ( 1580 PWs) bands (ev): -18.0922 -18.0922 -5.6747 -5.6747 -3.9619 -3.9619 -2.4025 -2.4025 -2.1099 -2.1099 3.9246 3.9246 6.2557 6.2557 6.7417 6.7417 7.5173 7.5173 10.9905 10.9905 12.3154 12.3154 13.7050 13.7050 14.4282 14.4282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1438-0.0150 ( 1579 PWs) bands (ev): -18.1833 -18.1833 -4.9489 -4.9489 -4.2346 -4.2346 -2.4164 -2.4164 -2.3254 -2.3254 5.1956 5.1956 6.2946 6.2946 7.2714 7.2714 7.3998 7.3998 9.6124 9.6124 10.2025 10.2025 13.5134 13.5135 13.9139 13.9139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1438 0.1296 ( 1582 PWs) bands (ev): -18.1634 -18.1634 -4.9761 -4.9761 -4.2559 -4.2559 -2.5162 -2.5162 -2.2968 -2.2968 4.8513 4.8513 6.6744 6.6744 7.0384 7.0384 7.3137 7.3137 10.1413 10.1413 10.4751 10.4751 13.1753 13.1753 13.6319 13.6319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1438 0.2742 ( 1575 PWs) bands (ev): -18.1148 -18.1148 -5.2703 -5.2703 -4.1506 -4.1506 -2.5583 -2.5583 -2.2882 -2.2882 4.3915 4.3915 6.5793 6.5793 6.8457 6.8457 7.3526 7.3526 10.7001 10.7001 11.9391 11.9391 12.6579 12.6579 13.8472 13.8472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1438 0.4188 ( 1582 PWs) bands (ev): -18.0736 -18.0736 -5.5532 -5.5532 -4.0529 -4.0529 -2.5459 -2.5459 -2.2574 -2.2574 4.1070 4.1070 6.3141 6.3141 6.7251 6.7251 7.3606 7.3606 11.3774 11.3774 12.2616 12.2616 13.4708 13.4708 14.1367 14.1367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1438-0.4488 ( 1582 PWs) bands (ev): -18.0718 -18.0718 -5.6008 -5.6008 -4.0593 -4.0593 -2.5549 -2.5549 -2.1810 -2.1810 4.1965 4.1965 6.0730 6.0730 6.7769 6.7769 7.2972 7.2972 11.3339 11.3339 12.5961 12.5961 13.7887 13.7887 14.6033 14.6034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1438-0.3042 ( 1571 PWs) bands (ev): -18.1107 -18.1107 -5.4065 -5.4065 -4.1276 -4.1276 -2.5513 -2.5513 -2.1563 -2.1563 4.6858 4.6858 5.8332 5.8332 6.9851 6.9851 7.3354 7.3354 10.6682 10.6682 12.3438 12.3438 13.2976 13.2976 14.8441 14.8441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1438-0.1596 ( 1575 PWs) bands (ev): -18.1602 -18.1602 -5.1343 -5.1343 -4.1824 -4.1824 -2.4836 -2.4836 -2.2281 -2.2281 5.3359 5.3359 5.6790 5.6790 7.1947 7.1947 7.4422 7.4422 10.0599 10.0599 10.7569 10.7569 13.6433 13.6433 14.3176 14.3176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877-0.0300 ( 1573 PWs) bands (ev): -18.1332 -18.1332 -5.3829 -5.3829 -4.0534 -4.0534 -2.4095 -2.4095 -2.2228 -2.2228 4.4178 4.4178 6.3343 6.3343 6.9775 6.9775 7.4415 7.4415 10.1808 10.1808 11.9348 11.9348 13.0983 13.0983 14.4251 14.4251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877 0.1146 ( 1575 PWs) bands (ev): -18.1148 -18.1148 -5.2703 -5.2703 -4.1506 -4.1506 -2.5583 -2.5583 -2.2882 -2.2882 4.3915 4.3915 6.5793 6.5793 6.8457 6.8457 7.3526 7.3526 10.7001 10.7001 11.9391 11.9391 12.6579 12.6579 13.8472 13.8472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877 0.2592 ( 1574 PWs) bands (ev): -18.0688 -18.0688 -5.1947 -5.1947 -4.2865 -4.2865 -2.8177 -2.8177 -2.3569 -2.3569 4.4116 4.4116 6.5764 6.5764 6.7906 6.7906 7.1613 7.1613 11.6865 11.6865 12.0707 12.0707 12.2416 12.2416 14.1396 14.1396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877 0.4038 ( 1580 PWs) bands (ev): -18.0295 -18.0295 -5.2933 -5.2933 -4.2681 -4.2681 -2.9729 -2.9729 -2.3923 -2.3923 4.4650 4.4650 6.3208 6.3208 6.8474 6.8474 6.9806 6.9806 11.4515 11.4515 12.5608 12.5608 12.9982 12.9982 14.4329 14.4329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877-0.4639 ( 1576 PWs) bands (ev): -18.0271 -18.0271 -5.3671 -5.3671 -4.2884 -4.2884 -2.9063 -2.9063 -2.3463 -2.3463 4.6544 4.6544 5.9347 5.9347 6.8366 6.8366 6.9491 6.9491 11.4322 11.4322 13.1109 13.1109 13.6130 13.6130 14.3480 14.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877-0.3193 ( 1570 PWs) bands (ev): -18.0637 -18.0637 -5.3773 -5.3773 -4.2749 -4.2749 -2.7345 -2.7345 -2.2316 -2.2316 4.9165 4.9165 5.5344 5.5344 6.9778 6.9778 7.0390 7.0390 11.2717 11.2717 13.2877 13.2877 13.4100 13.4100 14.9635 14.9637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877-0.1747 ( 1571 PWs) bands (ev): -18.1107 -18.1107 -5.4065 -5.4065 -4.1276 -4.1276 -2.5513 -2.5513 -2.1563 -2.1563 4.6858 4.6858 5.8332 5.8332 6.9851 6.9851 7.3354 7.3354 10.6682 10.6682 12.3438 12.3438 13.2976 13.2976 14.8441 14.8441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4315-0.0451 ( 1580 PWs) bands (ev): -18.0922 -18.0922 -5.6747 -5.6747 -3.9619 -3.9619 -2.4025 -2.4025 -2.1099 -2.1099 3.9246 3.9246 6.2557 6.2557 6.7417 6.7417 7.5173 7.5173 10.9905 10.9905 12.3154 12.3154 13.7050 13.7050 14.4282 14.4282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4315 0.0995 ( 1582 PWs) bands (ev): -18.0736 -18.0736 -5.5532 -5.5532 -4.0529 -4.0529 -2.5459 -2.5459 -2.2574 -2.2574 4.1070 4.1070 6.3141 6.3141 6.7251 6.7251 7.3606 7.3606 11.3774 11.3774 12.2616 12.2616 13.4708 13.4708 14.1367 14.1367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4315 0.2442 ( 1580 PWs) bands (ev): -18.0295 -18.0295 -5.2933 -5.2933 -4.2681 -4.2681 -2.9729 -2.9729 -2.3923 -2.3923 4.4650 4.4650 6.3208 6.3208 6.8474 6.8474 6.9806 6.9806 11.4515 11.4515 12.5608 12.5608 12.9982 12.9982 14.4329 14.4329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4315 0.3888 ( 1572 PWs) bands (ev): -17.9926 -17.9926 -5.1011 -5.1011 -4.3800 -4.3800 -3.3654 -3.3654 -2.4480 -2.4480 4.7127 4.7127 6.3593 6.3593 6.5516 6.5516 7.1038 7.1038 10.9163 10.9163 12.5504 12.5504 13.3020 13.3020 14.0451 14.0452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4315-0.4789 ( 1576 PWs) bands (ev): -17.9916 -17.9916 -5.1382 -5.1382 -4.4067 -4.4067 -3.3054 -3.3054 -2.4353 -2.4353 4.8206 4.8206 6.1606 6.1606 6.4988 6.4988 7.1186 7.1186 10.9993 10.9993 12.8404 12.8404 13.2260 13.2260 14.2080 14.2080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4315-0.3343 ( 1576 PWs) bands (ev): -18.0271 -18.0271 -5.3671 -5.3671 -4.2884 -4.2884 -2.9063 -2.9063 -2.3463 -2.3463 4.6544 4.6544 5.9347 5.9347 6.8366 6.8366 6.9491 6.9491 11.4322 11.4322 13.1109 13.1109 13.6130 13.6130 14.3480 14.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4315-0.1897 ( 1582 PWs) bands (ev): -18.0718 -18.0718 -5.6008 -5.6008 -4.0593 -4.0593 -2.5549 -2.5549 -2.1810 -2.1810 4.1965 4.1965 6.0730 6.0730 6.7769 6.7769 7.2972 7.2972 11.3339 11.3339 12.5961 12.5961 13.7887 13.7887 14.6033 14.6034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0167-0.0150 ( 1579 PWs) bands (ev): -18.1833 -18.1833 -4.9489 -4.9489 -4.2346 -4.2346 -2.4164 -2.4164 -2.3254 -2.3254 5.1956 5.1956 6.2946 6.2946 7.2714 7.2714 7.3998 7.3998 9.6124 9.6124 10.2025 10.2025 13.5134 13.5135 13.9139 13.9139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0167 0.1296 ( 1582 PWs) bands (ev): -18.1634 -18.1634 -4.9761 -4.9761 -4.2559 -4.2559 -2.5162 -2.5162 -2.2968 -2.2968 4.8513 4.8513 6.6744 6.6744 7.0384 7.0384 7.3137 7.3137 10.1413 10.1413 10.4751 10.4751 13.1753 13.1753 13.6319 13.6319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0167 0.2742 ( 1575 PWs) bands (ev): -18.1148 -18.1148 -5.2703 -5.2703 -4.1506 -4.1506 -2.5583 -2.5583 -2.2882 -2.2882 4.3915 4.3915 6.5793 6.5793 6.8457 6.8457 7.3526 7.3526 10.7001 10.7001 11.9391 11.9391 12.6579 12.6579 13.8472 13.8472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0167 0.4188 ( 1582 PWs) bands (ev): -18.0736 -18.0736 -5.5532 -5.5532 -4.0529 -4.0529 -2.5459 -2.5459 -2.2574 -2.2574 4.1070 4.1070 6.3141 6.3141 6.7251 6.7251 7.3606 7.3606 11.3774 11.3774 12.2616 12.2616 13.4708 13.4708 14.1367 14.1367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0167-0.4488 ( 1582 PWs) bands (ev): -18.0718 -18.0718 -5.6008 -5.6008 -4.0593 -4.0593 -2.5549 -2.5549 -2.1810 -2.1810 4.1965 4.1965 6.0730 6.0730 6.7769 6.7769 7.2972 7.2972 11.3339 11.3339 12.5961 12.5961 13.7887 13.7887 14.6033 14.6033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0167-0.3042 ( 1571 PWs) bands (ev): -18.1107 -18.1107 -5.4065 -5.4065 -4.1276 -4.1276 -2.5513 -2.5513 -2.1563 -2.1563 4.6858 4.6858 5.8332 5.8332 6.9851 6.9851 7.3354 7.3354 10.6682 10.6682 12.3438 12.3438 13.2976 13.2976 14.8441 14.8441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0167-0.1596 ( 1575 PWs) bands (ev): -18.1602 -18.1602 -5.1343 -5.1343 -4.1824 -4.1824 -2.4836 -2.4836 -2.2281 -2.2281 5.3359 5.3359 5.6790 5.6790 7.1947 7.1947 7.4422 7.4422 10.0599 10.0599 10.7569 10.7569 13.6433 13.6433 14.3176 14.3176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1272-0.0300 ( 1582 PWs) bands (ev): -18.1634 -18.1634 -4.9761 -4.9761 -4.2559 -4.2559 -2.5162 -2.5162 -2.2968 -2.2968 4.8513 4.8513 6.6744 6.6744 7.0384 7.0384 7.3137 7.3137 10.1413 10.1413 10.4751 10.4751 13.1753 13.1753 13.6319 13.6319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1272 0.1146 ( 1593 PWs) bands (ev): -18.1454 -18.1454 -4.9315 -4.9315 -4.2986 -4.2986 -2.5881 -2.5881 -2.3350 -2.3350 4.7186 4.7186 6.7422 6.7422 6.8367 6.8367 7.1757 7.1757 10.6368 10.6368 10.6494 10.6494 13.1663 13.1663 13.2435 13.2435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1272 0.2592 ( 1584 PWs) bands (ev): -18.0981 -18.0981 -5.1767 -5.1767 -4.2013 -4.2013 -2.6134 -2.6134 -2.3908 -2.3908 4.4085 4.4085 6.4355 6.4355 6.6507 6.6507 7.1715 7.1715 11.0788 11.0788 12.0367 12.0367 12.9405 12.9405 13.2514 13.2514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1272 0.4038 ( 1583 PWs) bands (ev): -18.0566 -18.0566 -5.4674 -5.4674 -4.0935 -4.0935 -2.5483 -2.5483 -2.4358 -2.4358 4.1519 4.1519 6.2338 6.2338 6.5683 6.5683 7.0784 7.0784 11.7199 11.7199 12.7196 12.7196 12.7460 12.7460 14.1399 14.1399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1272-0.4639 ( 1588 PWs) bands (ev): -18.0531 -18.0531 -5.5487 -5.5487 -4.0951 -4.0951 -2.6006 -2.6006 -2.3106 -2.3106 4.2628 4.2628 6.2262 6.2262 6.3203 6.3203 7.1427 7.1427 11.7753 11.7753 13.0859 13.0859 13.1543 13.1543 14.6463 14.6463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1272-0.3193 ( 1576 PWs) bands (ev): -18.0902 -18.0902 -5.4004 -5.4004 -4.1584 -4.1584 -2.6345 -2.6345 -2.2136 -2.2136 4.7729 4.7729 5.7567 5.7567 6.6402 6.6402 7.3814 7.3814 11.1453 11.1453 12.5193 12.5193 14.0081 14.0081 14.2931 14.2931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1272-0.1747 ( 1570 PWs) bands (ev): -18.1392 -18.1392 -5.1668 -5.1668 -4.2071 -4.2071 -2.5757 -2.5757 -2.2251 -2.2251 5.0528 5.0528 5.8752 5.8752 6.9692 6.9692 7.5416 7.5416 10.6388 10.6388 10.9747 10.9747 13.5353 13.5353 14.0811 14.0811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2710-0.0451 ( 1575 PWs) bands (ev): -18.1148 -18.1148 -5.2703 -5.2703 -4.1506 -4.1506 -2.5583 -2.5583 -2.2882 -2.2882 4.3915 4.3915 6.5793 6.5793 6.8457 6.8457 7.3526 7.3526 10.7001 10.7001 11.9391 11.9391 12.6579 12.6579 13.8472 13.8472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2710 0.0995 ( 1584 PWs) bands (ev): -18.0981 -18.0981 -5.1767 -5.1767 -4.2013 -4.2013 -2.6134 -2.6134 -2.3908 -2.3908 4.4085 4.4085 6.4355 6.4355 6.6507 6.6507 7.1715 7.1715 11.0788 11.0788 12.0367 12.0367 12.9405 12.9405 13.2514 13.2514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2710 0.2442 ( 1580 PWs) bands (ev): -18.0533 -18.0533 -5.1394 -5.1394 -4.2838 -4.2838 -2.7924 -2.7924 -2.4745 -2.4745 4.4147 4.4147 6.2171 6.2171 6.2701 6.2701 7.0486 7.0486 12.0834 12.0834 12.5169 12.5169 12.5701 12.5701 13.7530 13.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2710 0.3888 ( 1577 PWs) bands (ev): -18.0135 -18.0135 -5.2634 -5.2634 -4.2496 -4.2496 -2.8992 -2.8992 -2.5306 -2.5306 4.3364 4.3364 5.9664 5.9664 6.2523 6.2523 7.0409 7.0409 12.0351 12.0351 12.9264 12.9264 13.0223 13.0223 14.7376 14.7377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2710-0.4789 ( 1574 PWs) bands (ev): -18.0096 -18.0096 -5.3401 -5.3401 -4.2600 -4.2600 -2.8816 -2.8816 -2.5052 -2.5052 4.4128 4.4128 5.9235 5.9235 6.2137 6.2137 7.2220 7.2220 11.9122 11.9122 13.1654 13.1654 13.7596 13.7596 14.5752 14.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2710-0.3343 ( 1575 PWs) bands (ev): -18.0446 -18.0446 -5.3173 -5.3173 -4.2865 -4.2865 -2.8034 -2.8034 -2.3860 -2.3860 4.6679 4.6679 5.7262 5.7262 6.5128 6.5128 7.4622 7.4622 11.7456 11.7456 13.2100 13.2100 13.4912 13.4912 14.8144 14.8144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2710-0.1897 ( 1571 PWs) bands (ev): -18.0913 -18.0913 -5.3039 -5.3039 -4.2106 -4.2106 -2.6753 -2.6753 -2.2795 -2.2795 4.6125 4.6125 5.9845 5.9845 6.8480 6.8480 7.5756 7.5756 11.2036 11.2036 12.3137 12.3137 12.8316 12.8316 14.5869 14.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4148-0.0601 ( 1582 PWs) bands (ev): -18.0736 -18.0736 -5.5532 -5.5532 -4.0529 -4.0529 -2.5459 -2.5459 -2.2574 -2.2574 4.1070 4.1070 6.3141 6.3141 6.7251 6.7251 7.3606 7.3606 11.3774 11.3774 12.2616 12.2616 13.4708 13.4708 14.1367 14.1367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4148 0.0845 ( 1583 PWs) bands (ev): -18.0566 -18.0566 -5.4674 -5.4674 -4.0935 -4.0935 -2.5483 -2.5483 -2.4358 -2.4358 4.1519 4.1519 6.2338 6.2338 6.5683 6.5683 7.0784 7.0784 11.7199 11.7199 12.7196 12.7196 12.7460 12.7460 14.1399 14.1399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4148 0.2291 ( 1577 PWs) bands (ev): -18.0135 -18.0135 -5.2634 -5.2634 -4.2496 -4.2496 -2.8992 -2.8992 -2.5306 -2.5306 4.3364 4.3364 5.9664 5.9664 6.2523 6.2523 7.0409 7.0409 12.0351 12.0351 12.9264 12.9264 13.0223 13.0223 14.7376 14.7376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4148 0.3737 ( 1571 PWs) bands (ev): -17.9763 -17.9763 -5.1169 -5.1169 -4.3359 -4.3359 -3.2502 -3.2502 -2.5805 -2.5805 4.3965 4.3965 5.9750 5.9750 6.0180 6.0180 7.1694 7.1694 11.7440 11.7440 12.8915 12.8915 13.8232 13.8232 14.5741 14.5741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4148-0.4939 ( 1571 PWs) bands (ev): -17.9737 -17.9737 -5.1187 -5.1187 -4.3705 -4.3705 -3.2692 -3.2692 -2.5920 -2.5920 4.3853 4.3853 5.9031 5.9031 6.2464 6.2464 7.4278 7.4278 11.5535 11.5535 13.1709 13.1709 13.5818 13.5818 14.5197 14.5197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4148-0.3493 ( 1570 PWs) bands (ev): -18.0078 -18.0078 -5.2626 -5.2626 -4.3287 -4.3287 -2.9891 -2.9891 -2.5184 -2.5184 4.4365 4.4365 5.7664 5.7664 6.6607 6.6607 7.5941 7.5941 11.7146 11.7146 12.9619 12.9619 13.6288 13.6288 14.8536 14.8536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4148-0.2047 ( 1574 PWs) bands (ev): -18.0521 -18.0521 -5.4672 -5.4672 -4.1540 -4.1540 -2.7116 -2.7116 -2.3452 -2.3452 4.3350 4.3350 5.8772 5.8772 6.9107 6.9107 7.5707 7.5707 11.7368 11.7368 12.2582 12.2582 13.8479 13.8479 14.5267 14.5267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4482 0.0300 ( 1582 PWs) bands (ev): -18.0718 -18.0718 -5.6008 -5.6008 -4.0593 -4.0593 -2.5549 -2.5549 -2.1810 -2.1810 4.1965 4.1965 6.0730 6.0730 6.7769 6.7769 7.2972 7.2972 11.3339 11.3339 12.5961 12.5961 13.7887 13.7887 14.6033 14.6034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4482 0.1747 ( 1588 PWs) bands (ev): -18.0531 -18.0531 -5.5487 -5.5487 -4.0951 -4.0951 -2.6006 -2.6006 -2.3106 -2.3106 4.2628 4.2628 6.2262 6.2262 6.3203 6.3203 7.1427 7.1427 11.7753 11.7753 13.0859 13.0859 13.1543 13.1543 14.6463 14.6463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4482 0.3193 ( 1574 PWs) bands (ev): -18.0096 -18.0096 -5.3401 -5.3401 -4.2600 -4.2600 -2.8816 -2.8816 -2.5052 -2.5052 4.4128 4.4128 5.9235 5.9235 6.2137 6.2137 7.2220 7.2220 11.9122 11.9122 13.1654 13.1654 13.7596 13.7596 14.5752 14.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4482 0.4639 ( 1571 PWs) bands (ev): -17.9737 -17.9737 -5.1187 -5.1187 -4.3705 -4.3705 -3.2692 -3.2692 -2.5920 -2.5920 4.3853 4.3853 5.9031 5.9031 6.2464 6.2464 7.4278 7.4278 11.5535 11.5535 13.1709 13.1709 13.5818 13.5818 14.5197 14.5197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4482-0.4038 ( 1573 PWs) bands (ev): -17.9732 -17.9732 -5.0574 -5.0574 -4.3700 -4.3700 -3.3713 -3.3713 -2.6189 -2.6189 4.3119 4.3119 6.0862 6.0862 6.3844 6.3844 7.6248 7.6248 11.5402 11.5402 12.9364 12.9364 13.1687 13.1687 14.4068 14.4068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4482-0.2592 ( 1567 PWs) bands (ev): -18.0084 -18.0084 -5.2143 -5.2143 -4.3166 -4.3166 -3.0540 -3.0540 -2.5531 -2.5531 4.3438 4.3438 6.0024 6.0024 6.6837 6.6837 7.7098 7.7098 11.7990 11.7990 12.6556 12.6556 13.3043 13.3043 14.4082 14.4082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4482-0.1146 ( 1574 PWs) bands (ev): -18.0521 -18.0521 -5.4672 -5.4672 -4.1540 -4.1540 -2.7116 -2.7116 -2.3452 -2.3452 4.3350 4.3350 5.8772 5.8772 6.9107 6.9107 7.5707 7.5707 11.7368 11.7368 12.2582 12.2582 13.8479 13.8479 14.5267 14.5267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3043 0.0150 ( 1571 PWs) bands (ev): -18.1107 -18.1107 -5.4065 -5.4065 -4.1276 -4.1276 -2.5513 -2.5513 -2.1563 -2.1563 4.6858 4.6858 5.8332 5.8332 6.9851 6.9851 7.3354 7.3354 10.6682 10.6682 12.3438 12.3438 13.2976 13.2976 14.8441 14.8441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3043 0.1596 ( 1576 PWs) bands (ev): -18.0902 -18.0902 -5.4004 -5.4004 -4.1584 -4.1584 -2.6345 -2.6345 -2.2136 -2.2136 4.7729 4.7729 5.7567 5.7567 6.6402 6.6402 7.3814 7.3814 11.1453 11.1453 12.5193 12.5193 14.0081 14.0081 14.2931 14.2931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3043 0.3042 ( 1575 PWs) bands (ev): -18.0446 -18.0446 -5.3173 -5.3173 -4.2865 -4.2865 -2.8034 -2.8034 -2.3860 -2.3860 4.6679 4.6679 5.7262 5.7262 6.5128 6.5128 7.4622 7.4622 11.7456 11.7456 13.2100 13.2100 13.4912 13.4912 14.8144 14.8144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3043 0.4488 ( 1570 PWs) bands (ev): -18.0078 -18.0078 -5.2626 -5.2626 -4.3287 -4.3287 -2.9891 -2.9891 -2.5184 -2.5184 4.4365 4.4365 5.7664 5.7664 6.6607 6.6607 7.5941 7.5941 11.7146 11.7146 12.9619 12.9619 13.6288 13.6288 14.8536 14.8537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3043-0.4188 ( 1567 PWs) bands (ev): -18.0084 -18.0084 -5.2143 -5.2143 -4.3166 -4.3166 -3.0540 -3.0540 -2.5531 -2.5531 4.3438 4.3438 6.0024 6.0024 6.6837 6.6837 7.7098 7.7098 11.7990 11.7990 12.6556 12.6556 13.3043 13.3043 14.4082 14.4082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3043-0.2742 ( 1576 PWs) bands (ev): -18.0459 -18.0459 -5.1921 -5.1921 -4.3199 -4.3199 -2.8959 -2.8959 -2.4684 -2.4684 4.4439 4.4439 6.3174 6.3174 6.4846 6.4846 7.7383 7.7383 12.2259 12.2259 12.4181 12.4181 12.4669 12.4669 14.6976 14.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3043-0.1296 ( 1571 PWs) bands (ev): -18.0913 -18.0913 -5.3039 -5.3039 -4.2106 -4.2106 -2.6753 -2.6753 -2.2795 -2.2795 4.6125 4.6125 5.9845 5.9845 6.8480 6.8480 7.5756 7.5756 11.2036 11.2036 12.3137 12.3137 12.8316 12.8316 14.5869 14.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1605 0.0000 ( 1575 PWs) bands (ev): -18.1602 -18.1602 -5.1343 -5.1343 -4.1824 -4.1824 -2.4836 -2.4836 -2.2281 -2.2281 5.3359 5.3359 5.6790 5.6790 7.1947 7.1947 7.4422 7.4422 10.0599 10.0599 10.7569 10.7569 13.6433 13.6433 14.3176 14.3176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1605 0.1446 ( 1570 PWs) bands (ev): -18.1392 -18.1392 -5.1668 -5.1668 -4.2071 -4.2071 -2.5757 -2.5757 -2.2251 -2.2251 5.0528 5.0528 5.8752 5.8752 6.9692 6.9692 7.5416 7.5416 10.6388 10.6388 10.9747 10.9747 13.5353 13.5353 14.0811 14.0811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1605 0.2892 ( 1571 PWs) bands (ev): -18.0913 -18.0913 -5.3039 -5.3039 -4.2106 -4.2106 -2.6753 -2.6753 -2.2795 -2.2795 4.6125 4.6125 5.9845 5.9845 6.8480 6.8480 7.5756 7.5756 11.2036 11.2036 12.3137 12.3137 12.8316 12.8316 14.5869 14.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1605 0.4338 ( 1574 PWs) bands (ev): -18.0521 -18.0521 -5.4672 -5.4672 -4.1540 -4.1540 -2.7116 -2.7116 -2.3452 -2.3452 4.3350 4.3350 5.8772 5.8772 6.9107 6.9107 7.5707 7.5707 11.7368 11.7368 12.2582 12.2582 13.8479 13.8479 14.5267 14.5267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1605-0.4338 ( 1574 PWs) bands (ev): -18.0521 -18.0521 -5.4672 -5.4672 -4.1540 -4.1540 -2.7116 -2.7116 -2.3452 -2.3452 4.3350 4.3350 5.8772 5.8772 6.9107 6.9107 7.5707 7.5707 11.7368 11.7368 12.2582 12.2582 13.8479 13.8479 14.5267 14.5267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1605-0.2892 ( 1571 PWs) bands (ev): -18.0913 -18.0913 -5.3039 -5.3039 -4.2106 -4.2106 -2.6753 -2.6753 -2.2795 -2.2795 4.6125 4.6125 5.9845 5.9845 6.8480 6.8480 7.5756 7.5756 11.2036 11.2036 12.3137 12.3137 12.8316 12.8316 14.5869 14.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1605-0.1446 ( 1570 PWs) bands (ev): -18.1392 -18.1392 -5.1668 -5.1668 -4.2071 -4.2071 -2.5757 -2.5757 -2.2251 -2.2251 5.0528 5.0528 5.8752 5.8752 6.9692 6.9692 7.5416 7.5416 10.6388 10.6388 10.9747 10.9747 13.5353 13.5353 14.0811 14.0811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0333-0.0300 ( 1573 PWs) bands (ev): -18.1332 -18.1332 -5.3829 -5.3829 -4.0534 -4.0534 -2.4095 -2.4095 -2.2228 -2.2228 4.4178 4.4178 6.3343 6.3343 6.9775 6.9775 7.4415 7.4415 10.1808 10.1808 11.9348 11.9348 13.0983 13.0983 14.4251 14.4251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0333 0.1146 ( 1575 PWs) bands (ev): -18.1148 -18.1148 -5.2703 -5.2703 -4.1506 -4.1506 -2.5583 -2.5583 -2.2882 -2.2882 4.3915 4.3915 6.5793 6.5793 6.8457 6.8457 7.3526 7.3526 10.7001 10.7001 11.9391 11.9391 12.6579 12.6579 13.8472 13.8472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0333 0.2592 ( 1574 PWs) bands (ev): -18.0688 -18.0688 -5.1947 -5.1947 -4.2865 -4.2865 -2.8177 -2.8177 -2.3569 -2.3569 4.4116 4.4116 6.5764 6.5764 6.7906 6.7906 7.1613 7.1613 11.6865 11.6865 12.0707 12.0707 12.2416 12.2416 14.1396 14.1396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0333 0.4038 ( 1580 PWs) bands (ev): -18.0295 -18.0295 -5.2933 -5.2933 -4.2681 -4.2681 -2.9729 -2.9729 -2.3923 -2.3923 4.4650 4.4650 6.3208 6.3208 6.8474 6.8474 6.9806 6.9806 11.4515 11.4515 12.5608 12.5608 12.9982 12.9982 14.4329 14.4329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0333-0.4639 ( 1576 PWs) bands (ev): -18.0271 -18.0271 -5.3671 -5.3671 -4.2884 -4.2884 -2.9063 -2.9063 -2.3463 -2.3463 4.6544 4.6544 5.9347 5.9347 6.8366 6.8366 6.9491 6.9491 11.4322 11.4322 13.1109 13.1109 13.6130 13.6130 14.3480 14.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0333-0.3193 ( 1570 PWs) bands (ev): -18.0637 -18.0637 -5.3773 -5.3773 -4.2749 -4.2749 -2.7345 -2.7345 -2.2316 -2.2316 4.9165 4.9165 5.5344 5.5344 6.9778 6.9778 7.0390 7.0390 11.2717 11.2717 13.2877 13.2877 13.4100 13.4100 14.9635 14.9635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0333-0.1747 ( 1571 PWs) bands (ev): -18.1107 -18.1107 -5.4065 -5.4065 -4.1276 -4.1276 -2.5513 -2.5513 -2.1563 -2.1563 4.6858 4.6858 5.8332 5.8332 6.9851 6.9851 7.3354 7.3354 10.6682 10.6682 12.3438 12.3438 13.2976 13.2976 14.8441 14.8441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1105-0.0451 ( 1575 PWs) bands (ev): -18.1148 -18.1148 -5.2703 -5.2703 -4.1506 -4.1506 -2.5583 -2.5583 -2.2882 -2.2882 4.3915 4.3915 6.5793 6.5793 6.8457 6.8457 7.3526 7.3526 10.7001 10.7001 11.9391 11.9391 12.6579 12.6579 13.8472 13.8472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1105 0.0995 ( 1584 PWs) bands (ev): -18.0981 -18.0981 -5.1767 -5.1767 -4.2013 -4.2013 -2.6134 -2.6134 -2.3908 -2.3908 4.4085 4.4085 6.4355 6.4355 6.6507 6.6507 7.1715 7.1715 11.0788 11.0788 12.0367 12.0367 12.9405 12.9405 13.2514 13.2514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1105 0.2442 ( 1580 PWs) bands (ev): -18.0533 -18.0533 -5.1394 -5.1394 -4.2838 -4.2838 -2.7924 -2.7924 -2.4745 -2.4745 4.4147 4.4147 6.2171 6.2171 6.2701 6.2701 7.0486 7.0486 12.0834 12.0834 12.5169 12.5169 12.5701 12.5701 13.7530 13.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1105 0.3888 ( 1577 PWs) bands (ev): -18.0135 -18.0135 -5.2634 -5.2634 -4.2496 -4.2496 -2.8992 -2.8992 -2.5306 -2.5306 4.3364 4.3364 5.9664 5.9664 6.2523 6.2523 7.0409 7.0409 12.0351 12.0351 12.9264 12.9264 13.0223 13.0223 14.7376 14.7376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1105-0.4789 ( 1574 PWs) bands (ev): -18.0096 -18.0096 -5.3401 -5.3401 -4.2600 -4.2600 -2.8816 -2.8816 -2.5052 -2.5052 4.4128 4.4128 5.9235 5.9235 6.2137 6.2137 7.2220 7.2220 11.9122 11.9122 13.1654 13.1654 13.7596 13.7596 14.5752 14.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1105-0.3343 ( 1575 PWs) bands (ev): -18.0446 -18.0446 -5.3173 -5.3173 -4.2865 -4.2865 -2.8034 -2.8034 -2.3860 -2.3860 4.6679 4.6679 5.7262 5.7262 6.5128 6.5128 7.4622 7.4622 11.7456 11.7456 13.2100 13.2100 13.4912 13.4912 14.8144 14.8144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1105-0.1897 ( 1571 PWs) bands (ev): -18.0913 -18.0913 -5.3039 -5.3039 -4.2106 -4.2106 -2.6753 -2.6753 -2.2795 -2.2795 4.6125 4.6125 5.9845 5.9845 6.8480 6.8480 7.5756 7.5756 11.2036 11.2036 12.3137 12.3137 12.8316 12.8316 14.5869 14.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2543-0.0601 ( 1574 PWs) bands (ev): -18.0688 -18.0688 -5.1947 -5.1947 -4.2865 -4.2865 -2.8177 -2.8177 -2.3569 -2.3569 4.4116 4.4116 6.5764 6.5764 6.7906 6.7906 7.1613 7.1613 11.6865 11.6865 12.0707 12.0707 12.2416 12.2416 14.1396 14.1396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2543 0.0845 ( 1580 PWs) bands (ev): -18.0533 -18.0533 -5.1394 -5.1394 -4.2838 -4.2838 -2.7924 -2.7924 -2.4745 -2.4745 4.4147 4.4147 6.2171 6.2171 6.2701 6.2701 7.0486 7.0486 12.0834 12.0834 12.5169 12.5169 12.5701 12.5701 13.7530 13.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2543 0.2291 ( 1575 PWs) bands (ev): -18.0105 -18.0105 -5.1002 -5.1002 -4.3019 -4.3019 -2.8561 -2.8561 -2.6546 -2.6546 4.2968 4.2968 5.7118 5.7118 5.7512 5.7512 7.0785 7.0785 13.0774 13.0774 13.0826 13.0826 13.5506 13.5506 13.7218 13.7218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2543 0.3737 ( 1572 PWs) bands (ev): -17.9722 -17.9722 -5.1662 -5.1662 -4.2733 -4.2733 -2.9103 -2.9103 -2.7856 -2.7856 4.0213 4.0213 5.4326 5.4326 5.7038 5.7038 7.2852 7.2852 12.9334 12.9334 13.5892 13.5892 13.8968 13.8968 15.0827 15.0827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2543-0.4939 ( 1577 PWs) bands (ev): -17.9680 -17.9680 -5.2092 -5.2092 -4.2832 -4.2832 -2.9282 -2.9282 -2.8128 -2.8128 3.9784 3.9784 5.5328 5.5328 5.8753 5.8753 7.6149 7.6149 12.5779 12.5779 13.4661 13.4661 14.7402 14.7402 14.9453 14.9453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2543-0.3493 ( 1577 PWs) bands (ev): -18.0011 -18.0011 -5.1850 -5.1850 -4.3336 -4.3336 -2.9495 -2.9495 -2.6694 -2.6694 4.2334 4.2334 5.9504 5.9504 6.0836 6.0836 7.8269 7.8269 12.6701 12.6701 12.9533 12.9533 13.6749 13.6749 14.9420 14.9420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2543-0.2047 ( 1576 PWs) bands (ev): -18.0459 -18.0459 -5.1921 -5.1921 -4.3199 -4.3199 -2.8959 -2.8959 -2.4684 -2.4684 4.4439 4.4439 6.3174 6.3174 6.4846 6.4846 7.7383 7.7383 12.2259 12.2259 12.4181 12.4181 12.4669 12.4669 14.6976 14.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3981-0.0751 ( 1580 PWs) bands (ev): -18.0295 -18.0295 -5.2933 -5.2933 -4.2681 -4.2681 -2.9729 -2.9729 -2.3923 -2.3923 4.4650 4.4650 6.3208 6.3208 6.8474 6.8474 6.9806 6.9806 11.4515 11.4515 12.5608 12.5608 12.9982 12.9982 14.4329 14.4329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3981 0.0695 ( 1577 PWs) bands (ev): -18.0135 -18.0135 -5.2634 -5.2634 -4.2496 -4.2496 -2.8992 -2.8992 -2.5306 -2.5306 4.3364 4.3364 5.9664 5.9664 6.2523 6.2523 7.0409 7.0409 12.0351 12.0351 12.9264 12.9264 13.0223 13.0223 14.7376 14.7376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3981 0.2141 ( 1572 PWs) bands (ev): -17.9722 -17.9722 -5.1662 -5.1662 -4.2733 -4.2733 -2.9103 -2.9103 -2.7856 -2.7856 4.0213 4.0213 5.4326 5.4326 5.7038 5.7038 7.2852 7.2852 12.9334 12.9334 13.5892 13.5892 13.8968 13.8968 15.0827 15.0827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3981 0.3587 ( 1569 PWs) bands (ev): -17.9362 -17.9362 -5.1110 -5.1110 -4.2758 -4.2758 -3.1021 -3.1021 -2.8540 -2.8540 3.7110 3.7110 5.3019 5.3019 5.3799 5.3799 7.6053 7.6053 13.4160 13.4160 13.6837 13.6837 14.8412 14.8412 15.5923 15.5923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3981-0.5089 ( 1576 PWs) bands (ev): -17.9332 -17.9332 -5.0921 -5.0921 -4.2933 -4.2933 -3.1805 -3.1805 -2.8833 -2.8833 3.6609 3.6609 5.3597 5.3597 5.6611 5.6611 7.9227 7.9227 12.8785 12.8785 13.9953 13.9953 14.5456 14.5456 15.3822 15.3822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3981-0.3643 ( 1578 PWs) bands (ev): -17.9657 -17.9657 -5.1068 -5.1068 -4.3465 -4.3465 -3.1239 -3.1239 -2.7979 -2.7979 3.9450 3.9450 5.6513 5.6513 6.2122 6.2122 8.0263 8.0263 12.3910 12.3910 13.3846 13.3846 13.8166 13.8166 15.1362 15.1362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3981-0.2197 ( 1567 PWs) bands (ev): -18.0084 -18.0084 -5.2143 -5.2143 -4.3166 -4.3166 -3.0540 -3.0540 -2.5531 -2.5531 4.3438 4.3438 6.0024 6.0024 6.6837 6.6837 7.7098 7.7098 11.7990 11.7990 12.6556 12.6556 13.3043 13.3043 14.4082 14.4082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4648 0.0150 ( 1576 PWs) bands (ev): -18.0271 -18.0271 -5.3671 -5.3671 -4.2884 -4.2884 -2.9063 -2.9063 -2.3463 -2.3463 4.6544 4.6544 5.9347 5.9347 6.8366 6.8366 6.9491 6.9491 11.4322 11.4322 13.1109 13.1109 13.6130 13.6130 14.3480 14.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4648 0.1596 ( 1574 PWs) bands (ev): -18.0096 -18.0096 -5.3401 -5.3401 -4.2600 -4.2600 -2.8816 -2.8816 -2.5052 -2.5052 4.4128 4.4128 5.9235 5.9235 6.2137 6.2137 7.2220 7.2220 11.9122 11.9122 13.1654 13.1654 13.7596 13.7596 14.5752 14.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4648 0.3042 ( 1577 PWs) bands (ev): -17.9680 -17.9680 -5.2092 -5.2092 -4.2832 -4.2832 -2.9282 -2.9282 -2.8128 -2.8128 3.9784 3.9784 5.5328 5.5328 5.8753 5.8753 7.6149 7.6149 12.5779 12.5779 13.4661 13.4661 14.7402 14.7402 14.9453 14.9453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4648 0.4488 ( 1576 PWs) bands (ev): -17.9332 -17.9332 -5.0921 -5.0921 -4.2933 -4.2933 -3.1805 -3.1805 -2.8833 -2.8833 3.6609 3.6609 5.3597 5.3597 5.6611 5.6611 7.9227 7.9227 12.8785 12.8785 13.9953 13.9953 14.5456 14.5456 15.3822 15.3822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4648-0.4188 ( 1572 PWs) bands (ev): -17.9322 -17.9322 -5.0514 -5.0514 -4.2982 -4.2982 -3.2653 -3.2653 -2.8988 -2.8988 3.6413 3.6413 5.4764 5.4764 5.7500 5.7500 8.0995 8.0995 12.9694 12.9694 13.8240 13.8240 13.9915 13.9915 15.2991 15.2991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4648-0.2742 ( 1578 PWs) bands (ev): -17.9657 -17.9657 -5.1068 -5.1068 -4.3465 -4.3465 -3.1239 -3.1239 -2.7979 -2.7979 3.9450 3.9450 5.6513 5.6513 6.2122 6.2122 8.0263 8.0263 12.3910 12.3910 13.3846 13.3846 13.8166 13.8166 15.1362 15.1362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4648-0.1296 ( 1570 PWs) bands (ev): -18.0078 -18.0078 -5.2626 -5.2626 -4.3287 -4.3287 -2.9891 -2.9891 -2.5184 -2.5184 4.4365 4.4365 5.7664 5.7664 6.6607 6.6607 7.5941 7.5941 11.7146 11.7146 12.9619 12.9619 13.6288 13.6288 14.8536 14.8536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3210-0.0000 ( 1570 PWs) bands (ev): -18.0637 -18.0637 -5.3773 -5.3773 -4.2749 -4.2749 -2.7345 -2.7345 -2.2316 -2.2316 4.9165 4.9165 5.5344 5.5344 6.9778 6.9778 7.0390 7.0390 11.2717 11.2717 13.2877 13.2877 13.4100 13.4100 14.9635 14.9639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3210 0.1446 ( 1575 PWs) bands (ev): -18.0446 -18.0446 -5.3173 -5.3173 -4.2865 -4.2865 -2.8034 -2.8034 -2.3860 -2.3860 4.6679 4.6679 5.7262 5.7262 6.5128 6.5128 7.4622 7.4622 11.7456 11.7456 13.2100 13.2100 13.4912 13.4912 14.8144 14.8144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3210 0.2892 ( 1577 PWs) bands (ev): -18.0011 -18.0011 -5.1850 -5.1850 -4.3336 -4.3336 -2.9495 -2.9495 -2.6694 -2.6694 4.2334 4.2334 5.9504 5.9504 6.0836 6.0836 7.8269 7.8269 12.6701 12.6701 12.9533 12.9533 13.6749 13.6749 14.9420 14.9420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3210 0.4338 ( 1578 PWs) bands (ev): -17.9657 -17.9657 -5.1068 -5.1068 -4.3465 -4.3465 -3.1239 -3.1239 -2.7979 -2.7979 3.9450 3.9450 5.6513 5.6513 6.2122 6.2122 8.0263 8.0263 12.3910 12.3910 13.3846 13.3846 13.8166 13.8166 15.1362 15.1362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3210-0.4338 ( 1578 PWs) bands (ev): -17.9657 -17.9657 -5.1068 -5.1068 -4.3465 -4.3465 -3.1239 -3.1239 -2.7979 -2.7979 3.9450 3.9450 5.6513 5.6513 6.2122 6.2122 8.0263 8.0263 12.3910 12.3910 13.3846 13.3846 13.8166 13.8166 15.1362 15.1362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3210-0.2892 ( 1577 PWs) bands (ev): -18.0011 -18.0011 -5.1850 -5.1850 -4.3336 -4.3336 -2.9495 -2.9495 -2.6694 -2.6694 4.2334 4.2334 5.9504 5.9504 6.0836 6.0836 7.8269 7.8269 12.6701 12.6701 12.9533 12.9533 13.6749 13.6749 14.9420 14.9420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3210-0.1446 ( 1575 PWs) bands (ev): -18.0446 -18.0446 -5.3173 -5.3173 -4.2865 -4.2865 -2.8034 -2.8034 -2.3860 -2.3860 4.6679 4.6679 5.7262 5.7262 6.5128 6.5128 7.4622 7.4622 11.7456 11.7456 13.2100 13.2100 13.4912 13.4912 14.8144 14.8144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1772-0.0150 ( 1571 PWs) bands (ev): -18.1107 -18.1107 -5.4065 -5.4065 -4.1276 -4.1276 -2.5513 -2.5513 -2.1563 -2.1563 4.6858 4.6858 5.8332 5.8332 6.9851 6.9851 7.3354 7.3354 10.6682 10.6682 12.3438 12.3438 13.2976 13.2976 14.8441 14.8441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1772 0.1296 ( 1571 PWs) bands (ev): -18.0913 -18.0913 -5.3039 -5.3039 -4.2106 -4.2106 -2.6753 -2.6753 -2.2795 -2.2795 4.6125 4.6125 5.9845 5.9845 6.8480 6.8480 7.5756 7.5756 11.2036 11.2036 12.3137 12.3137 12.8316 12.8316 14.5869 14.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1772 0.2742 ( 1576 PWs) bands (ev): -18.0459 -18.0459 -5.1921 -5.1921 -4.3199 -4.3199 -2.8959 -2.8959 -2.4684 -2.4684 4.4439 4.4439 6.3174 6.3174 6.4846 6.4846 7.7383 7.7383 12.2259 12.2259 12.4181 12.4181 12.4669 12.4669 14.6976 14.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1772 0.4188 ( 1567 PWs) bands (ev): -18.0084 -18.0084 -5.2143 -5.2143 -4.3166 -4.3166 -3.0540 -3.0540 -2.5531 -2.5531 4.3438 4.3438 6.0024 6.0024 6.6837 6.6837 7.7098 7.7098 11.7990 11.7990 12.6556 12.6556 13.3043 13.3043 14.4082 14.4083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1772-0.4488 ( 1570 PWs) bands (ev): -18.0078 -18.0078 -5.2626 -5.2626 -4.3287 -4.3287 -2.9891 -2.9891 -2.5184 -2.5184 4.4365 4.4365 5.7664 5.7664 6.6607 6.6607 7.5941 7.5941 11.7146 11.7146 12.9619 12.9619 13.6288 13.6288 14.8536 14.8536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1772-0.3042 ( 1575 PWs) bands (ev): -18.0446 -18.0446 -5.3173 -5.3173 -4.2865 -4.2865 -2.8034 -2.8034 -2.3860 -2.3860 4.6679 4.6679 5.7262 5.7262 6.5128 6.5128 7.4622 7.4622 11.7456 11.7456 13.2100 13.2100 13.4912 13.4912 14.8144 14.8144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1772-0.1596 ( 1576 PWs) bands (ev): -18.0902 -18.0902 -5.4004 -5.4004 -4.1584 -4.1584 -2.6345 -2.6345 -2.2136 -2.2136 4.7729 4.7729 5.7567 5.7567 6.6402 6.6402 7.3814 7.3814 11.1453 11.1453 12.5193 12.5193 14.0081 14.0081 14.2931 14.2931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0500-0.0451 ( 1580 PWs) bands (ev): -18.0922 -18.0922 -5.6747 -5.6747 -3.9619 -3.9619 -2.4025 -2.4025 -2.1099 -2.1099 3.9246 3.9246 6.2557 6.2557 6.7417 6.7417 7.5173 7.5173 10.9905 10.9905 12.3154 12.3154 13.7050 13.7050 14.4282 14.4282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0500 0.0995 ( 1582 PWs) bands (ev): -18.0736 -18.0736 -5.5532 -5.5532 -4.0529 -4.0529 -2.5459 -2.5459 -2.2574 -2.2574 4.1070 4.1070 6.3141 6.3141 6.7251 6.7251 7.3606 7.3606 11.3774 11.3774 12.2616 12.2616 13.4708 13.4708 14.1367 14.1367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0500 0.2442 ( 1580 PWs) bands (ev): -18.0295 -18.0295 -5.2933 -5.2933 -4.2681 -4.2681 -2.9729 -2.9729 -2.3923 -2.3923 4.4650 4.4650 6.3208 6.3208 6.8474 6.8474 6.9806 6.9806 11.4515 11.4515 12.5608 12.5608 12.9982 12.9982 14.4329 14.4329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0500 0.3888 ( 1572 PWs) bands (ev): -17.9926 -17.9926 -5.1011 -5.1011 -4.3800 -4.3800 -3.3654 -3.3654 -2.4480 -2.4480 4.7127 4.7127 6.3593 6.3593 6.5516 6.5516 7.1038 7.1038 10.9163 10.9163 12.5504 12.5504 13.3020 13.3020 14.0451 14.0451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0500-0.4789 ( 1576 PWs) bands (ev): -17.9916 -17.9916 -5.1382 -5.1382 -4.4067 -4.4067 -3.3054 -3.3054 -2.4353 -2.4353 4.8206 4.8206 6.1606 6.1606 6.4988 6.4988 7.1186 7.1186 10.9993 10.9993 12.8404 12.8404 13.2260 13.2260 14.2080 14.2080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0500-0.3343 ( 1576 PWs) bands (ev): -18.0271 -18.0271 -5.3671 -5.3671 -4.2884 -4.2884 -2.9063 -2.9063 -2.3463 -2.3463 4.6544 4.6544 5.9347 5.9347 6.8366 6.8366 6.9491 6.9491 11.4322 11.4322 13.1109 13.1109 13.6130 13.6130 14.3480 14.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0500-0.1897 ( 1582 PWs) bands (ev): -18.0718 -18.0718 -5.6008 -5.6008 -4.0593 -4.0593 -2.5549 -2.5549 -2.1810 -2.1810 4.1965 4.1965 6.0730 6.0730 6.7769 6.7769 7.2972 7.2972 11.3339 11.3339 12.5961 12.5961 13.7887 13.7887 14.6034 14.6034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0938-0.0601 ( 1582 PWs) bands (ev): -18.0736 -18.0736 -5.5532 -5.5532 -4.0529 -4.0529 -2.5459 -2.5459 -2.2574 -2.2574 4.1070 4.1070 6.3141 6.3141 6.7251 6.7251 7.3606 7.3606 11.3774 11.3774 12.2616 12.2616 13.4708 13.4708 14.1367 14.1367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0938 0.0845 ( 1583 PWs) bands (ev): -18.0566 -18.0566 -5.4674 -5.4674 -4.0935 -4.0935 -2.5483 -2.5483 -2.4358 -2.4358 4.1519 4.1519 6.2338 6.2338 6.5683 6.5683 7.0784 7.0784 11.7199 11.7199 12.7196 12.7196 12.7460 12.7460 14.1399 14.1399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0938 0.2291 ( 1577 PWs) bands (ev): -18.0135 -18.0135 -5.2634 -5.2634 -4.2496 -4.2496 -2.8992 -2.8992 -2.5306 -2.5306 4.3364 4.3364 5.9664 5.9664 6.2523 6.2523 7.0409 7.0409 12.0351 12.0351 12.9264 12.9264 13.0223 13.0223 14.7376 14.7376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0938 0.3737 ( 1571 PWs) bands (ev): -17.9763 -17.9763 -5.1169 -5.1169 -4.3359 -4.3359 -3.2502 -3.2502 -2.5805 -2.5805 4.3965 4.3965 5.9750 5.9750 6.0180 6.0180 7.1694 7.1694 11.7440 11.7440 12.8915 12.8915 13.8232 13.8232 14.5741 14.5741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0938-0.4939 ( 1571 PWs) bands (ev): -17.9737 -17.9737 -5.1187 -5.1187 -4.3705 -4.3705 -3.2692 -3.2692 -2.5920 -2.5920 4.3853 4.3853 5.9031 5.9031 6.2464 6.2464 7.4278 7.4278 11.5535 11.5535 13.1709 13.1709 13.5818 13.5818 14.5197 14.5197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0938-0.3493 ( 1570 PWs) bands (ev): -18.0078 -18.0078 -5.2626 -5.2626 -4.3287 -4.3287 -2.9891 -2.9891 -2.5184 -2.5184 4.4365 4.4365 5.7664 5.7664 6.6607 6.6607 7.5941 7.5941 11.7146 11.7146 12.9619 12.9619 13.6288 13.6288 14.8536 14.8536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0938-0.2047 ( 1574 PWs) bands (ev): -18.0521 -18.0521 -5.4672 -5.4672 -4.1540 -4.1540 -2.7116 -2.7116 -2.3452 -2.3452 4.3350 4.3350 5.8772 5.8772 6.9107 6.9107 7.5707 7.5707 11.7368 11.7368 12.2582 12.2582 13.8479 13.8479 14.5267 14.5267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2376-0.0751 ( 1580 PWs) bands (ev): -18.0295 -18.0295 -5.2933 -5.2933 -4.2681 -4.2681 -2.9729 -2.9729 -2.3923 -2.3923 4.4650 4.4650 6.3208 6.3208 6.8474 6.8474 6.9806 6.9806 11.4515 11.4515 12.5608 12.5608 12.9982 12.9982 14.4329 14.4329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2376 0.0695 ( 1577 PWs) bands (ev): -18.0135 -18.0135 -5.2634 -5.2634 -4.2496 -4.2496 -2.8992 -2.8992 -2.5306 -2.5306 4.3364 4.3364 5.9664 5.9664 6.2523 6.2523 7.0409 7.0409 12.0351 12.0351 12.9264 12.9264 13.0223 13.0223 14.7376 14.7376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2376 0.2141 ( 1572 PWs) bands (ev): -17.9722 -17.9722 -5.1662 -5.1662 -4.2733 -4.2733 -2.9103 -2.9103 -2.7856 -2.7856 4.0213 4.0213 5.4326 5.4326 5.7038 5.7038 7.2852 7.2852 12.9334 12.9334 13.5892 13.5892 13.8968 13.8968 15.0827 15.0827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2376 0.3587 ( 1569 PWs) bands (ev): -17.9362 -17.9362 -5.1110 -5.1110 -4.2758 -4.2758 -3.1021 -3.1021 -2.8540 -2.8540 3.7110 3.7110 5.3019 5.3019 5.3799 5.3799 7.6053 7.6053 13.4160 13.4160 13.6837 13.6837 14.8412 14.8412 15.5923 15.5923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2376-0.5089 ( 1576 PWs) bands (ev): -17.9332 -17.9332 -5.0921 -5.0921 -4.2933 -4.2933 -3.1805 -3.1805 -2.8833 -2.8833 3.6609 3.6609 5.3597 5.3597 5.6611 5.6611 7.9227 7.9227 12.8785 12.8785 13.9953 13.9953 14.5456 14.5456 15.3822 15.3822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2376-0.3643 ( 1578 PWs) bands (ev): -17.9657 -17.9657 -5.1068 -5.1068 -4.3465 -4.3465 -3.1239 -3.1239 -2.7979 -2.7979 3.9450 3.9450 5.6513 5.6513 6.2122 6.2122 8.0263 8.0263 12.3910 12.3910 13.3846 13.3846 13.8166 13.8166 15.1362 15.1362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2376-0.2197 ( 1567 PWs) bands (ev): -18.0084 -18.0084 -5.2143 -5.2143 -4.3166 -4.3166 -3.0540 -3.0540 -2.5531 -2.5531 4.3438 4.3438 6.0024 6.0024 6.6837 6.6837 7.7098 7.7098 11.7990 11.7990 12.6556 12.6556 13.3043 13.3043 14.4082 14.4083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3815-0.0901 ( 1572 PWs) bands (ev): -17.9926 -17.9926 -5.1011 -5.1011 -4.3800 -4.3800 -3.3654 -3.3654 -2.4480 -2.4480 4.7127 4.7127 6.3593 6.3593 6.5516 6.5516 7.1038 7.1038 10.9163 10.9163 12.5504 12.5504 13.3020 13.3020 14.0451 14.0451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3815 0.0545 ( 1571 PWs) bands (ev): -17.9763 -17.9763 -5.1169 -5.1169 -4.3359 -4.3359 -3.2502 -3.2502 -2.5805 -2.5805 4.3965 4.3965 5.9750 5.9750 6.0180 6.0180 7.1694 7.1694 11.7440 11.7440 12.8915 12.8915 13.8232 13.8232 14.5741 14.5741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3815 0.1991 ( 1569 PWs) bands (ev): -17.9362 -17.9362 -5.1110 -5.1110 -4.2758 -4.2758 -3.1021 -3.1021 -2.8540 -2.8540 3.7110 3.7110 5.3019 5.3019 5.3799 5.3799 7.6053 7.6053 13.4160 13.4160 13.6837 13.6837 14.8412 14.8412 15.5923 15.5923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3815 0.3437 ( 1576 PWs) bands (ev): -17.9020 -17.9020 -5.1170 -5.1170 -4.2288 -4.2288 -3.0326 -3.0326 -3.0304 -3.0304 3.2269 3.2269 4.9633 4.9633 4.9640 4.9640 8.0084 8.0084 14.4148 14.4148 14.5899 14.5899 16.2480 16.2480 16.5611 16.5614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3815-0.5240 ( 1587 PWs) bands (ev): -17.9002 -17.9002 -5.0974 -5.0974 -4.2282 -4.2282 -3.1226 -3.1226 -3.0390 -3.0390 3.2001 3.2001 5.0056 5.0056 5.1537 5.1537 8.2117 8.2117 14.0485 14.0485 14.7801 14.7801 15.5055 15.5055 15.9858 15.9858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3815-0.3793 ( 1572 PWs) bands (ev): -17.9322 -17.9322 -5.0514 -5.0514 -4.2982 -4.2982 -3.2653 -3.2653 -2.8988 -2.8988 3.6413 3.6413 5.4764 5.4764 5.7500 5.7500 8.0995 8.0995 12.9694 12.9694 13.8240 13.8240 13.9915 13.9915 15.2991 15.2991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3815-0.2347 ( 1573 PWs) bands (ev): -17.9732 -17.9732 -5.0574 -5.0574 -4.3700 -4.3700 -3.3713 -3.3713 -2.6189 -2.6189 4.3119 4.3119 6.0862 6.0862 6.3844 6.3844 7.6248 7.6248 11.5402 11.5402 12.9364 12.9364 13.1687 13.1687 14.4068 14.4068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4815-0.0000 ( 1576 PWs) bands (ev): -17.9916 -17.9916 -5.1382 -5.1382 -4.4067 -4.4067 -3.3054 -3.3054 -2.4353 -2.4353 4.8206 4.8206 6.1606 6.1606 6.4988 6.4988 7.1186 7.1186 10.9993 10.9993 12.8404 12.8404 13.2260 13.2260 14.2080 14.2080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4815 0.1446 ( 1571 PWs) bands (ev): -17.9737 -17.9737 -5.1187 -5.1187 -4.3705 -4.3705 -3.2692 -3.2692 -2.5920 -2.5920 4.3853 4.3853 5.9031 5.9031 6.2464 6.2464 7.4278 7.4278 11.5535 11.5535 13.1709 13.1709 13.5818 13.5818 14.5197 14.5197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4815 0.2892 ( 1576 PWs) bands (ev): -17.9332 -17.9332 -5.0921 -5.0921 -4.2933 -4.2933 -3.1805 -3.1805 -2.8833 -2.8833 3.6609 3.6609 5.3597 5.3597 5.6611 5.6611 7.9227 7.9227 12.8785 12.8785 13.9953 13.9953 14.5456 14.5456 15.3822 15.3822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4815 0.4338 ( 1587 PWs) bands (ev): -17.9002 -17.9002 -5.0974 -5.0974 -4.2282 -4.2282 -3.1226 -3.1226 -3.0390 -3.0390 3.2001 3.2001 5.0056 5.0056 5.1537 5.1537 8.2117 8.2117 14.0485 14.0485 14.7801 14.7801 15.5055 15.5055 15.9858 15.9858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4815-0.4338 ( 1587 PWs) bands (ev): -17.9002 -17.9002 -5.0974 -5.0974 -4.2282 -4.2282 -3.1226 -3.1226 -3.0390 -3.0390 3.2001 3.2001 5.0056 5.0056 5.1537 5.1537 8.2117 8.2117 14.0485 14.0485 14.7801 14.7801 15.5055 15.5055 15.9858 15.9858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4815-0.2892 ( 1576 PWs) bands (ev): -17.9332 -17.9332 -5.0921 -5.0921 -4.2933 -4.2933 -3.1805 -3.1805 -2.8833 -2.8833 3.6609 3.6609 5.3597 5.3597 5.6611 5.6611 7.9227 7.9227 12.8785 12.8785 13.9953 13.9953 14.5456 14.5456 15.3822 15.3822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4815-0.1446 ( 1571 PWs) bands (ev): -17.9737 -17.9737 -5.1187 -5.1187 -4.3705 -4.3705 -3.2692 -3.2692 -2.5920 -2.5920 4.3853 4.3853 5.9031 5.9031 6.2464 6.2464 7.4278 7.4278 11.5535 11.5535 13.1709 13.1709 13.5818 13.5818 14.5197 14.5197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3377-0.0150 ( 1576 PWs) bands (ev): -18.0271 -18.0271 -5.3671 -5.3671 -4.2884 -4.2884 -2.9063 -2.9063 -2.3463 -2.3463 4.6544 4.6544 5.9347 5.9347 6.8366 6.8366 6.9491 6.9491 11.4322 11.4322 13.1109 13.1109 13.6130 13.6130 14.3480 14.3481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3377 0.1296 ( 1570 PWs) bands (ev): -18.0078 -18.0078 -5.2626 -5.2626 -4.3287 -4.3287 -2.9891 -2.9891 -2.5184 -2.5184 4.4365 4.4365 5.7664 5.7664 6.6607 6.6607 7.5941 7.5941 11.7146 11.7146 12.9619 12.9619 13.6288 13.6288 14.8536 14.8536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3377 0.2742 ( 1578 PWs) bands (ev): -17.9657 -17.9657 -5.1068 -5.1068 -4.3465 -4.3465 -3.1239 -3.1239 -2.7979 -2.7979 3.9450 3.9450 5.6513 5.6513 6.2122 6.2122 8.0263 8.0263 12.3910 12.3910 13.3846 13.3846 13.8166 13.8166 15.1362 15.1362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3377 0.4188 ( 1572 PWs) bands (ev): -17.9322 -17.9322 -5.0514 -5.0514 -4.2982 -4.2982 -3.2653 -3.2653 -2.8988 -2.8988 3.6413 3.6413 5.4764 5.4764 5.7500 5.7500 8.0995 8.0995 12.9694 12.9694 13.8240 13.8240 13.9915 13.9915 15.2991 15.2991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3377-0.4488 ( 1576 PWs) bands (ev): -17.9332 -17.9332 -5.0921 -5.0921 -4.2933 -4.2933 -3.1805 -3.1805 -2.8833 -2.8833 3.6609 3.6609 5.3597 5.3597 5.6611 5.6611 7.9227 7.9227 12.8785 12.8785 13.9953 13.9953 14.5456 14.5456 15.3822 15.3822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3377-0.3042 ( 1577 PWs) bands (ev): -17.9680 -17.9680 -5.2092 -5.2092 -4.2832 -4.2832 -2.9282 -2.9282 -2.8128 -2.8128 3.9784 3.9784 5.5328 5.5328 5.8753 5.8753 7.6149 7.6149 12.5779 12.5779 13.4661 13.4661 14.7402 14.7402 14.9453 14.9453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3377-0.1596 ( 1574 PWs) bands (ev): -18.0096 -18.0096 -5.3401 -5.3401 -4.2600 -4.2600 -2.8816 -2.8816 -2.5052 -2.5052 4.4128 4.4128 5.9235 5.9235 6.2137 6.2137 7.2220 7.2220 11.9122 11.9122 13.1654 13.1654 13.7596 13.7596 14.5752 14.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1938-0.0300 ( 1582 PWs) bands (ev): -18.0718 -18.0718 -5.6008 -5.6008 -4.0593 -4.0593 -2.5549 -2.5549 -2.1810 -2.1810 4.1965 4.1965 6.0730 6.0730 6.7769 6.7769 7.2972 7.2972 11.3339 11.3339 12.5961 12.5961 13.7887 13.7887 14.6033 14.6034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1938 0.1146 ( 1574 PWs) bands (ev): -18.0521 -18.0521 -5.4672 -5.4672 -4.1540 -4.1540 -2.7116 -2.7116 -2.3452 -2.3452 4.3350 4.3350 5.8772 5.8772 6.9107 6.9107 7.5707 7.5707 11.7368 11.7368 12.2582 12.2582 13.8479 13.8479 14.5267 14.5267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1938 0.2592 ( 1567 PWs) bands (ev): -18.0084 -18.0084 -5.2143 -5.2143 -4.3166 -4.3166 -3.0540 -3.0540 -2.5531 -2.5531 4.3438 4.3438 6.0024 6.0024 6.6837 6.6837 7.7098 7.7098 11.7990 11.7990 12.6556 12.6556 13.3043 13.3043 14.4082 14.4082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1938 0.4038 ( 1573 PWs) bands (ev): -17.9732 -17.9732 -5.0574 -5.0574 -4.3700 -4.3700 -3.3713 -3.3713 -2.6189 -2.6189 4.3119 4.3119 6.0862 6.0862 6.3844 6.3844 7.6248 7.6248 11.5402 11.5402 12.9364 12.9364 13.1687 13.1687 14.4068 14.4068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1938-0.4639 ( 1571 PWs) bands (ev): -17.9737 -17.9737 -5.1187 -5.1187 -4.3705 -4.3705 -3.2692 -3.2692 -2.5920 -2.5920 4.3853 4.3853 5.9031 5.9031 6.2464 6.2464 7.4278 7.4278 11.5535 11.5535 13.1709 13.1709 13.5818 13.5818 14.5197 14.5197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1938-0.3193 ( 1574 PWs) bands (ev): -18.0096 -18.0096 -5.3401 -5.3401 -4.2600 -4.2600 -2.8816 -2.8816 -2.5052 -2.5052 4.4128 4.4128 5.9235 5.9235 6.2137 6.2137 7.2220 7.2220 11.9122 11.9122 13.1654 13.1654 13.7596 13.7596 14.5752 14.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1938-0.1747 ( 1588 PWs) bands (ev): -18.0531 -18.0531 -5.5487 -5.5487 -4.0951 -4.0951 -2.6006 -2.6006 -2.3106 -2.3106 4.2628 4.2628 6.2262 6.2262 6.3203 6.3203 7.1427 7.1427 11.7753 11.7753 13.0859 13.0859 13.1543 13.1543 14.6463 14.6463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 8.9715 ev ! total energy = -87.60565223 Ry Harris-Foulkes estimate = -87.60565223 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 1.32908895 Ry hartree contribution = 8.77288680 Ry xc contribution = -29.51701644 Ry ewald contribution = -68.19061154 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BaC2.save init_run : 1.28s CPU 1.51s WALL ( 1 calls) electrons : 40.04s CPU 48.43s WALL ( 1 calls) Called by init_run: wfcinit : 1.11s CPU 1.21s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 34.69s CPU 41.68s WALL ( 8 calls) sum_band : 5.07s CPU 5.18s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.24s CPU 0.25s WALL ( 9 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.13s WALL ( 2924 calls) cegterg : 33.61s CPU 34.45s WALL ( 1376 calls) Called by sum_band: sum_band:bec : 1.60s CPU 1.62s WALL ( 1376 calls) addusdens : 0.14s CPU 0.15s WALL ( 8 calls) Called by *egterg: h_psi : 17.47s CPU 17.99s WALL ( 6036 calls) s_psi : 0.64s CPU 0.70s WALL ( 6036 calls) g_psi : 0.04s CPU 0.04s WALL ( 4488 calls) cdiaghg : 13.93s CPU 14.15s WALL ( 5864 calls) cegterg:over : 0.91s CPU 0.89s WALL ( 4488 calls) cegterg:upda : 0.73s CPU 0.67s WALL ( 4488 calls) cegterg:last : 0.23s CPU 0.27s WALL ( 1376 calls) cdiaghg:chol : 0.73s CPU 0.74s WALL ( 5864 calls) cdiaghg:inve : 0.12s CPU 0.15s WALL ( 5864 calls) cdiaghg:para : 1.05s CPU 1.01s WALL ( 11728 calls) Called by h_psi: h_psi:vloc : 15.67s CPU 16.22s WALL ( 6036 calls) h_psi:vnl : 1.78s CPU 1.75s WALL ( 6036 calls) add_vuspsi : 0.92s CPU 0.91s WALL ( 6036 calls) General routines calbec : 1.05s CPU 1.07s WALL ( 7412 calls) fft : 0.03s CPU 0.05s WALL ( 263 calls) ffts : 0.01s CPU 0.00s WALL ( 68 calls) fftw : 16.95s CPU 17.56s WALL ( 484324 calls) interpolate : 0.03s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 9.34s CPU 9.60s WALL ( 484655 calls) PWSCF : 0m45.24s CPU 1m 6.45s WALL This run was terminated on: 16: 8: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=