Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:34: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 14 4 220 220 38 Max 15 15 5 225 225 43 Sum 517 517 163 7991 7991 1459 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 4.9174 a.u. unit-cell volume = 84.0775 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 4.917356 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 189 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0005787 k( 2) = ( 0.0000000 0.0000000 0.1020621), wk = 0.0011574 k( 3) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0011574 k( 4) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0011574 k( 5) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0011574 k( 6) = ( 0.0000000 0.0000000 0.5103104), wk = 0.0011574 k( 7) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0005787 k( 8) = ( 0.0000000 0.0962250 -0.0340207), wk = 0.0034722 k( 9) = ( 0.0000000 0.0962250 0.0680414), wk = 0.0034722 k( 10) = ( 0.0000000 0.0962250 0.1701035), wk = 0.0034722 k( 11) = ( 0.0000000 0.0962250 0.2721655), wk = 0.0034722 k( 12) = ( 0.0000000 0.0962250 0.3742276), wk = 0.0034722 k( 13) = ( 0.0000000 0.0962250 0.4762897), wk = 0.0034722 k( 14) = ( 0.0000000 0.0962250 -0.6463931), wk = 0.0034722 k( 15) = ( 0.0000000 0.0962250 -0.5443311), wk = 0.0034722 k( 16) = ( 0.0000000 0.0962250 -0.4422690), wk = 0.0034722 k( 17) = ( 0.0000000 0.0962250 -0.3402069), wk = 0.0034722 k( 18) = ( 0.0000000 0.0962250 -0.2381448), wk = 0.0034722 k( 19) = ( 0.0000000 0.0962250 -0.1360828), wk = 0.0034722 k( 20) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0034722 k( 21) = ( 0.0000000 0.1924501 0.0340207), wk = 0.0034722 k( 22) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0034722 k( 23) = ( 0.0000000 0.1924501 0.2381448), wk = 0.0034722 k( 24) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0034722 k( 25) = ( 0.0000000 0.1924501 0.4422690), wk = 0.0034722 k( 26) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0034722 k( 27) = ( 0.0000000 0.1924501 -0.5783517), wk = 0.0034722 k( 28) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0034722 k( 29) = ( 0.0000000 0.1924501 -0.3742276), wk = 0.0034722 k( 30) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0034722 k( 31) = ( 0.0000000 0.1924501 -0.1701035), wk = 0.0034722 k( 32) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0034722 k( 33) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0034722 k( 34) = ( 0.0000000 0.2886751 0.1020621), wk = 0.0034722 k( 35) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0034722 k( 36) = ( 0.0000000 0.2886751 0.3061862), wk = 0.0034722 k( 37) = ( 0.0000000 0.2886751 0.4082483), wk = 0.0034722 k( 38) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0034722 k( 39) = ( 0.0000000 0.2886751 -0.6123724), wk = 0.0034722 k( 40) = ( 0.0000000 0.2886751 -0.5103104), wk = 0.0034722 k( 41) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0034722 k( 42) = ( 0.0000000 0.2886751 -0.3061862), wk = 0.0034722 k( 43) = ( 0.0000000 0.2886751 -0.2041241), wk = 0.0034722 k( 44) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0034722 k( 45) = ( 0.0000000 0.3849002 -0.0340207), wk = 0.0034722 k( 46) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0034722 k( 47) = ( 0.0000000 0.3849002 0.1701035), wk = 0.0034722 k( 48) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0034722 k( 49) = ( 0.0000000 0.3849002 0.3742276), wk = 0.0034722 k( 50) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0034722 k( 51) = ( 0.0000000 0.3849002 -0.6463931), wk = 0.0034722 k( 52) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0034722 k( 53) = ( 0.0000000 0.3849002 -0.4422690), wk = 0.0034722 k( 54) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0034722 k( 55) = ( 0.0000000 0.3849002 -0.2381448), wk = 0.0034722 k( 56) = ( 0.0000000 0.4811252 -0.1701035), wk = 0.0034722 k( 57) = ( 0.0000000 0.4811252 -0.0680414), wk = 0.0034722 k( 58) = ( 0.0000000 0.4811252 0.0340207), wk = 0.0034722 k( 59) = ( 0.0000000 0.4811252 0.1360828), wk = 0.0034722 k( 60) = ( 0.0000000 0.4811252 0.2381448), wk = 0.0034722 k( 61) = ( 0.0000000 0.4811252 0.3402069), wk = 0.0034722 k( 62) = ( 0.0000000 0.4811252 -0.7824759), wk = 0.0034722 k( 63) = ( 0.0000000 0.4811252 -0.6804138), wk = 0.0034722 k( 64) = ( 0.0000000 0.4811252 -0.5783517), wk = 0.0034722 k( 65) = ( 0.0000000 0.4811252 -0.4762897), wk = 0.0034722 k( 66) = ( 0.0000000 0.4811252 -0.3742276), wk = 0.0034722 k( 67) = ( 0.0000000 0.4811252 -0.2721655), wk = 0.0034722 k( 68) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0017361 k( 69) = ( 0.0000000 -0.5773503 0.3061862), wk = 0.0034722 k( 70) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0034722 k( 71) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0034722 k( 72) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0034722 k( 73) = ( 0.0000000 -0.5773503 0.7144345), wk = 0.0034722 k( 74) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0017361 k( 75) = ( 0.0833333 0.1443376 -0.1020621), wk = 0.0069444 k( 76) = ( 0.0833333 0.1443376 0.0000000), wk = 0.0034722 k( 77) = ( 0.0833333 0.1443376 0.2041241), wk = 0.0069444 k( 78) = ( 0.0833333 0.1443376 0.3061862), wk = 0.0069444 k( 79) = ( 0.0833333 0.1443376 0.4082483), wk = 0.0069444 k( 80) = ( 0.0833333 0.1443376 -0.7144345), wk = 0.0069444 k( 81) = ( 0.0833333 0.1443376 -0.6123724), wk = 0.0034722 k( 82) = ( 0.0833333 0.2405626 -0.1360828), wk = 0.0069444 k( 83) = ( 0.0833333 0.2405626 -0.0340207), wk = 0.0069444 k( 84) = ( 0.0833333 0.2405626 0.0680414), wk = 0.0069444 k( 85) = ( 0.0833333 0.2405626 0.1701035), wk = 0.0069444 k( 86) = ( 0.0833333 0.2405626 0.2721655), wk = 0.0069444 k( 87) = ( 0.0833333 0.2405626 0.3742276), wk = 0.0069444 k( 88) = ( 0.0833333 0.2405626 -0.7484552), wk = 0.0069444 k( 89) = ( 0.0833333 0.2405626 -0.6463931), wk = 0.0069444 k( 90) = ( 0.0833333 0.2405626 -0.5443311), wk = 0.0069444 k( 91) = ( 0.0833333 0.2405626 -0.4422690), wk = 0.0069444 k( 92) = ( 0.0833333 0.2405626 -0.3402069), wk = 0.0069444 k( 93) = ( 0.0833333 0.2405626 -0.2381448), wk = 0.0069444 k( 94) = ( 0.0833333 0.3367877 -0.1701035), wk = 0.0069444 k( 95) = ( 0.0833333 0.3367877 -0.0680414), wk = 0.0069444 k( 96) = ( 0.0833333 0.3367877 0.0340207), wk = 0.0069444 k( 97) = ( 0.0833333 0.3367877 0.1360828), wk = 0.0069444 k( 98) = ( 0.0833333 0.3367877 0.2381448), wk = 0.0069444 k( 99) = ( 0.0833333 0.3367877 0.3402069), wk = 0.0069444 k( 100) = ( 0.0833333 0.3367877 -0.7824759), wk = 0.0069444 k( 101) = ( 0.0833333 0.3367877 -0.6804138), wk = 0.0069444 k( 102) = ( 0.0833333 0.3367877 -0.5783517), wk = 0.0069444 k( 103) = ( 0.0833333 0.3367877 -0.4762897), wk = 0.0069444 k( 104) = ( 0.0833333 0.3367877 -0.3742276), wk = 0.0069444 k( 105) = ( 0.0833333 0.3367877 -0.2721655), wk = 0.0069444 k( 106) = ( 0.0833333 0.4330127 -0.2041241), wk = 0.0069444 k( 107) = ( 0.0833333 0.4330127 -0.1020621), wk = 0.0069444 k( 108) = ( 0.0833333 0.4330127 0.0000000), wk = 0.0069444 k( 109) = ( 0.0833333 0.4330127 0.1020621), wk = 0.0069444 k( 110) = ( 0.0833333 0.4330127 0.2041241), wk = 0.0069444 k( 111) = ( 0.0833333 0.4330127 0.3061862), wk = 0.0069444 k( 112) = ( 0.0833333 0.4330127 -0.8164966), wk = 0.0069444 k( 113) = ( 0.0833333 0.4330127 -0.7144345), wk = 0.0069444 k( 114) = ( 0.0833333 0.4330127 -0.6123724), wk = 0.0069444 k( 115) = ( 0.0833333 0.4330127 -0.5103104), wk = 0.0069444 k( 116) = ( 0.0833333 0.4330127 -0.4082483), wk = 0.0069444 k( 117) = ( 0.0833333 0.4330127 -0.3061862), wk = 0.0069444 k( 118) = ( 0.0833333 -0.6254628 0.1701035), wk = 0.0069444 k( 119) = ( 0.0833333 -0.6254628 0.2721655), wk = 0.0069444 k( 120) = ( 0.0833333 -0.6254628 0.3742276), wk = 0.0069444 k( 121) = ( 0.0833333 -0.6254628 0.4762897), wk = 0.0069444 k( 122) = ( 0.0833333 -0.6254628 0.5783517), wk = 0.0069444 k( 123) = ( 0.0833333 -0.6254628 0.6804138), wk = 0.0069444 k( 124) = ( 0.0833333 -0.6254628 -0.4422690), wk = 0.0069444 k( 125) = ( 0.0833333 -0.6254628 -0.3402069), wk = 0.0069444 k( 126) = ( 0.0833333 -0.6254628 -0.2381448), wk = 0.0069444 k( 127) = ( 0.0833333 -0.6254628 -0.1360828), wk = 0.0069444 k( 128) = ( 0.0833333 -0.6254628 -0.0340207), wk = 0.0069444 k( 129) = ( 0.0833333 -0.6254628 0.0680414), wk = 0.0069444 k( 130) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0069444 k( 131) = ( 0.1666667 0.2886751 -0.1020621), wk = 0.0069444 k( 132) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0034722 k( 133) = ( 0.1666667 0.2886751 0.3061862), wk = 0.0069444 k( 134) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0069444 k( 135) = ( 0.1666667 0.2886751 -0.7144345), wk = 0.0069444 k( 136) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0034722 k( 137) = ( 0.1666667 0.3849002 -0.2381448), wk = 0.0069444 k( 138) = ( 0.1666667 0.3849002 -0.1360828), wk = 0.0069444 k( 139) = ( 0.1666667 0.3849002 -0.0340207), wk = 0.0069444 k( 140) = ( 0.1666667 0.3849002 0.0680414), wk = 0.0069444 k( 141) = ( 0.1666667 0.3849002 0.1701035), wk = 0.0069444 k( 142) = ( 0.1666667 0.3849002 0.2721655), wk = 0.0069444 k( 143) = ( 0.1666667 0.3849002 -0.8505173), wk = 0.0069444 k( 144) = ( 0.1666667 0.3849002 -0.7484552), wk = 0.0069444 k( 145) = ( 0.1666667 0.3849002 -0.6463931), wk = 0.0069444 k( 146) = ( 0.1666667 0.3849002 -0.5443311), wk = 0.0069444 k( 147) = ( 0.1666667 0.3849002 -0.4422690), wk = 0.0069444 k( 148) = ( 0.1666667 0.3849002 -0.3402069), wk = 0.0069444 k( 149) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0069444 k( 150) = ( 0.1666667 -0.6735753 0.2381448), wk = 0.0069444 k( 151) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0069444 k( 152) = ( 0.1666667 -0.6735753 0.4422690), wk = 0.0069444 k( 153) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0069444 k( 154) = ( 0.1666667 -0.6735753 0.6463931), wk = 0.0069444 k( 155) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0069444 k( 156) = ( 0.1666667 -0.6735753 -0.3742276), wk = 0.0069444 k( 157) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0069444 k( 158) = ( 0.1666667 -0.6735753 -0.1701035), wk = 0.0069444 k( 159) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0069444 k( 160) = ( 0.1666667 -0.6735753 0.0340207), wk = 0.0069444 k( 161) = ( 0.1666667 -0.5773503 0.1020621), wk = 0.0069444 k( 162) = ( 0.1666667 -0.5773503 0.2041241), wk = 0.0034722 k( 163) = ( 0.1666667 -0.5773503 0.4082483), wk = 0.0069444 k( 164) = ( 0.1666667 -0.5773503 0.5103104), wk = 0.0069444 k( 165) = ( 0.1666667 -0.5773503 0.6123724), wk = 0.0069444 k( 166) = ( 0.1666667 -0.5773503 -0.5103104), wk = 0.0069444 k( 167) = ( 0.1666667 -0.5773503 -0.4082483), wk = 0.0034722 k( 168) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0069444 k( 169) = ( 0.2500000 -0.7216878 0.2041241), wk = 0.0069444 k( 170) = ( 0.2500000 -0.7216878 0.3061862), wk = 0.0069444 k( 171) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0034722 k( 172) = ( 0.2500000 -0.7216878 -0.4082483), wk = 0.0069444 k( 173) = ( 0.2500000 -0.7216878 -0.3061862), wk = 0.0069444 k( 174) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0034722 k( 175) = ( 0.2500000 -0.6254628 0.0680414), wk = 0.0069444 k( 176) = ( 0.2500000 -0.6254628 0.1701035), wk = 0.0069444 k( 177) = ( 0.2500000 -0.6254628 0.2721655), wk = 0.0069444 k( 178) = ( 0.2500000 -0.6254628 0.3742276), wk = 0.0069444 k( 179) = ( 0.2500000 -0.6254628 0.4762897), wk = 0.0069444 k( 180) = ( 0.2500000 -0.6254628 0.5783517), wk = 0.0069444 k( 181) = ( 0.2500000 -0.6254628 -0.5443311), wk = 0.0069444 k( 182) = ( 0.2500000 -0.6254628 -0.4422690), wk = 0.0069444 k( 183) = ( 0.2500000 -0.6254628 -0.3402069), wk = 0.0069444 k( 184) = ( 0.2500000 -0.6254628 -0.2381448), wk = 0.0069444 k( 185) = ( 0.2500000 -0.6254628 -0.1360828), wk = 0.0069444 k( 186) = ( 0.2500000 -0.6254628 -0.0340207), wk = 0.0069444 k( 187) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0034722 k( 188) = ( 0.3333333 -0.5773503 0.1020621), wk = 0.0069444 k( 189) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0005787 k( 2) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0011574 k( 3) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0011574 k( 4) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0011574 k( 5) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0011574 k( 6) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0011574 k( 7) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0005787 k( 8) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0034722 k( 9) = ( 0.0000000 0.0833333 0.0833333), wk = 0.0034722 k( 10) = ( 0.0000000 0.0833333 0.1666667), wk = 0.0034722 k( 11) = ( 0.0000000 0.0833333 0.2500000), wk = 0.0034722 k( 12) = ( 0.0000000 0.0833333 0.3333333), wk = 0.0034722 k( 13) = ( 0.0000000 0.0833333 0.4166667), wk = 0.0034722 k( 14) = ( 0.0000000 0.0833333 -0.5000000), wk = 0.0034722 k( 15) = ( 0.0000000 0.0833333 -0.4166667), wk = 0.0034722 k( 16) = ( 0.0000000 0.0833333 -0.3333333), wk = 0.0034722 k( 17) = ( 0.0000000 0.0833333 -0.2500000), wk = 0.0034722 k( 18) = ( 0.0000000 0.0833333 -0.1666667), wk = 0.0034722 k( 19) = ( 0.0000000 0.0833333 -0.0833333), wk = 0.0034722 k( 20) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0034722 k( 21) = ( 0.0000000 0.1666667 0.0833333), wk = 0.0034722 k( 22) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0034722 k( 23) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0034722 k( 24) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0034722 k( 25) = ( 0.0000000 0.1666667 0.4166667), wk = 0.0034722 k( 26) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0034722 k( 27) = ( 0.0000000 0.1666667 -0.4166667), wk = 0.0034722 k( 28) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0034722 k( 29) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0034722 k( 30) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0034722 k( 31) = ( 0.0000000 0.1666667 -0.0833333), wk = 0.0034722 k( 32) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0034722 k( 33) = ( 0.0000000 0.2500000 0.0833333), wk = 0.0034722 k( 34) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0034722 k( 35) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0034722 k( 36) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0034722 k( 37) = ( 0.0000000 0.2500000 0.4166667), wk = 0.0034722 k( 38) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0034722 k( 39) = ( 0.0000000 0.2500000 -0.4166667), wk = 0.0034722 k( 40) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0034722 k( 41) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0034722 k( 42) = ( 0.0000000 0.2500000 -0.1666667), wk = 0.0034722 k( 43) = ( 0.0000000 0.2500000 -0.0833333), wk = 0.0034722 k( 44) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0034722 k( 45) = ( 0.0000000 0.3333333 0.0833333), wk = 0.0034722 k( 46) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0034722 k( 47) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0034722 k( 48) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0034722 k( 49) = ( 0.0000000 0.3333333 0.4166667), wk = 0.0034722 k( 50) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0034722 k( 51) = ( 0.0000000 0.3333333 -0.4166667), wk = 0.0034722 k( 52) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0034722 k( 53) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0034722 k( 54) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0034722 k( 55) = ( 0.0000000 0.3333333 -0.0833333), wk = 0.0034722 k( 56) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0034722 k( 57) = ( 0.0000000 0.4166667 0.0833333), wk = 0.0034722 k( 58) = ( 0.0000000 0.4166667 0.1666667), wk = 0.0034722 k( 59) = ( 0.0000000 0.4166667 0.2500000), wk = 0.0034722 k( 60) = ( 0.0000000 0.4166667 0.3333333), wk = 0.0034722 k( 61) = ( 0.0000000 0.4166667 0.4166667), wk = 0.0034722 k( 62) = ( 0.0000000 0.4166667 -0.5000000), wk = 0.0034722 k( 63) = ( 0.0000000 0.4166667 -0.4166667), wk = 0.0034722 k( 64) = ( 0.0000000 0.4166667 -0.3333333), wk = 0.0034722 k( 65) = ( 0.0000000 0.4166667 -0.2500000), wk = 0.0034722 k( 66) = ( 0.0000000 0.4166667 -0.1666667), wk = 0.0034722 k( 67) = ( 0.0000000 0.4166667 -0.0833333), wk = 0.0034722 k( 68) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0017361 k( 69) = ( 0.0000000 -0.5000000 0.0833333), wk = 0.0034722 k( 70) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0034722 k( 71) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0034722 k( 72) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0034722 k( 73) = ( 0.0000000 -0.5000000 0.4166667), wk = 0.0034722 k( 74) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0017361 k( 75) = ( 0.0833333 0.1666667 -0.0000000), wk = 0.0069444 k( 76) = ( 0.0833333 0.1666667 0.0833333), wk = 0.0034722 k( 77) = ( 0.0833333 0.1666667 0.2500000), wk = 0.0069444 k( 78) = ( 0.0833333 0.1666667 0.3333333), wk = 0.0069444 k( 79) = ( 0.0833333 0.1666667 0.4166667), wk = 0.0069444 k( 80) = ( 0.0833333 0.1666667 -0.5000000), wk = 0.0069444 k( 81) = ( 0.0833333 0.1666667 -0.4166667), wk = 0.0034722 k( 82) = ( 0.0833333 0.2500000 -0.0000000), wk = 0.0069444 k( 83) = ( 0.0833333 0.2500000 0.0833333), wk = 0.0069444 k( 84) = ( 0.0833333 0.2500000 0.1666667), wk = 0.0069444 k( 85) = ( 0.0833333 0.2500000 0.2500000), wk = 0.0069444 k( 86) = ( 0.0833333 0.2500000 0.3333333), wk = 0.0069444 k( 87) = ( 0.0833333 0.2500000 0.4166667), wk = 0.0069444 k( 88) = ( 0.0833333 0.2500000 -0.5000000), wk = 0.0069444 k( 89) = ( 0.0833333 0.2500000 -0.4166667), wk = 0.0069444 k( 90) = ( 0.0833333 0.2500000 -0.3333333), wk = 0.0069444 k( 91) = ( 0.0833333 0.2500000 -0.2500000), wk = 0.0069444 k( 92) = ( 0.0833333 0.2500000 -0.1666667), wk = 0.0069444 k( 93) = ( 0.0833333 0.2500000 -0.0833333), wk = 0.0069444 k( 94) = ( 0.0833333 0.3333333 -0.0000000), wk = 0.0069444 k( 95) = ( 0.0833333 0.3333333 0.0833333), wk = 0.0069444 k( 96) = ( 0.0833333 0.3333333 0.1666667), wk = 0.0069444 k( 97) = ( 0.0833333 0.3333333 0.2500000), wk = 0.0069444 k( 98) = ( 0.0833333 0.3333333 0.3333333), wk = 0.0069444 k( 99) = ( 0.0833333 0.3333333 0.4166667), wk = 0.0069444 k( 100) = ( 0.0833333 0.3333333 -0.5000000), wk = 0.0069444 k( 101) = ( 0.0833333 0.3333333 -0.4166667), wk = 0.0069444 k( 102) = ( 0.0833333 0.3333333 -0.3333333), wk = 0.0069444 k( 103) = ( 0.0833333 0.3333333 -0.2500000), wk = 0.0069444 k( 104) = ( 0.0833333 0.3333333 -0.1666667), wk = 0.0069444 k( 105) = ( 0.0833333 0.3333333 -0.0833333), wk = 0.0069444 k( 106) = ( 0.0833333 0.4166667 0.0000000), wk = 0.0069444 k( 107) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0069444 k( 108) = ( 0.0833333 0.4166667 0.1666667), wk = 0.0069444 k( 109) = ( 0.0833333 0.4166667 0.2500000), wk = 0.0069444 k( 110) = ( 0.0833333 0.4166667 0.3333333), wk = 0.0069444 k( 111) = ( 0.0833333 0.4166667 0.4166667), wk = 0.0069444 k( 112) = ( 0.0833333 0.4166667 -0.5000000), wk = 0.0069444 k( 113) = ( 0.0833333 0.4166667 -0.4166667), wk = 0.0069444 k( 114) = ( 0.0833333 0.4166667 -0.3333333), wk = 0.0069444 k( 115) = ( 0.0833333 0.4166667 -0.2500000), wk = 0.0069444 k( 116) = ( 0.0833333 0.4166667 -0.1666667), wk = 0.0069444 k( 117) = ( 0.0833333 0.4166667 -0.0833333), wk = 0.0069444 k( 118) = ( 0.0833333 -0.5000000 0.0000000), wk = 0.0069444 k( 119) = ( 0.0833333 -0.5000000 0.0833333), wk = 0.0069444 k( 120) = ( 0.0833333 -0.5000000 0.1666667), wk = 0.0069444 k( 121) = ( 0.0833333 -0.5000000 0.2500000), wk = 0.0069444 k( 122) = ( 0.0833333 -0.5000000 0.3333333), wk = 0.0069444 k( 123) = ( 0.0833333 -0.5000000 0.4166667), wk = 0.0069444 k( 124) = ( 0.0833333 -0.5000000 -0.5000000), wk = 0.0069444 k( 125) = ( 0.0833333 -0.5000000 -0.4166667), wk = 0.0069444 k( 126) = ( 0.0833333 -0.5000000 -0.3333333), wk = 0.0069444 k( 127) = ( 0.0833333 -0.5000000 -0.2500000), wk = 0.0069444 k( 128) = ( 0.0833333 -0.5000000 -0.1666667), wk = 0.0069444 k( 129) = ( 0.0833333 -0.5000000 -0.0833333), wk = 0.0069444 k( 130) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0069444 k( 131) = ( 0.1666667 0.3333333 0.0833333), wk = 0.0069444 k( 132) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0034722 k( 133) = ( 0.1666667 0.3333333 0.4166667), wk = 0.0069444 k( 134) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0069444 k( 135) = ( 0.1666667 0.3333333 -0.4166667), wk = 0.0069444 k( 136) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0034722 k( 137) = ( 0.1666667 0.4166667 0.0000000), wk = 0.0069444 k( 138) = ( 0.1666667 0.4166667 0.0833333), wk = 0.0069444 k( 139) = ( 0.1666667 0.4166667 0.1666667), wk = 0.0069444 k( 140) = ( 0.1666667 0.4166667 0.2500000), wk = 0.0069444 k( 141) = ( 0.1666667 0.4166667 0.3333333), wk = 0.0069444 k( 142) = ( 0.1666667 0.4166667 0.4166667), wk = 0.0069444 k( 143) = ( 0.1666667 0.4166667 -0.5000000), wk = 0.0069444 k( 144) = ( 0.1666667 0.4166667 -0.4166667), wk = 0.0069444 k( 145) = ( 0.1666667 0.4166667 -0.3333333), wk = 0.0069444 k( 146) = ( 0.1666667 0.4166667 -0.2500000), wk = 0.0069444 k( 147) = ( 0.1666667 0.4166667 -0.1666667), wk = 0.0069444 k( 148) = ( 0.1666667 0.4166667 -0.0833333), wk = 0.0069444 k( 149) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0069444 k( 150) = ( 0.1666667 -0.5000000 0.0833333), wk = 0.0069444 k( 151) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0069444 k( 152) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0069444 k( 153) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0069444 k( 154) = ( 0.1666667 -0.5000000 0.4166667), wk = 0.0069444 k( 155) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0069444 k( 156) = ( 0.1666667 -0.5000000 -0.4166667), wk = 0.0069444 k( 157) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0069444 k( 158) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0069444 k( 159) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0069444 k( 160) = ( 0.1666667 -0.5000000 -0.0833333), wk = 0.0069444 k( 161) = ( 0.1666667 -0.4166667 -0.0000000), wk = 0.0069444 k( 162) = ( 0.1666667 -0.4166667 0.0833333), wk = 0.0034722 k( 163) = ( 0.1666667 -0.4166667 0.2500000), wk = 0.0069444 k( 164) = ( 0.1666667 -0.4166667 0.3333333), wk = 0.0069444 k( 165) = ( 0.1666667 -0.4166667 0.4166667), wk = 0.0069444 k( 166) = ( 0.1666667 -0.4166667 -0.5000000), wk = 0.0069444 k( 167) = ( 0.1666667 -0.4166667 -0.4166667), wk = 0.0034722 k( 168) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0069444 k( 169) = ( 0.2500000 -0.5000000 0.0833333), wk = 0.0069444 k( 170) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0069444 k( 171) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0034722 k( 172) = ( 0.2500000 -0.5000000 -0.4166667), wk = 0.0069444 k( 173) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0069444 k( 174) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0034722 k( 175) = ( 0.2500000 -0.4166667 -0.0000000), wk = 0.0069444 k( 176) = ( 0.2500000 -0.4166667 0.0833333), wk = 0.0069444 k( 177) = ( 0.2500000 -0.4166667 0.1666667), wk = 0.0069444 k( 178) = ( 0.2500000 -0.4166667 0.2500000), wk = 0.0069444 k( 179) = ( 0.2500000 -0.4166667 0.3333333), wk = 0.0069444 k( 180) = ( 0.2500000 -0.4166667 0.4166667), wk = 0.0069444 k( 181) = ( 0.2500000 -0.4166667 -0.5000000), wk = 0.0069444 k( 182) = ( 0.2500000 -0.4166667 -0.4166667), wk = 0.0069444 k( 183) = ( 0.2500000 -0.4166667 -0.3333333), wk = 0.0069444 k( 184) = ( 0.2500000 -0.4166667 -0.2500000), wk = 0.0069444 k( 185) = ( 0.2500000 -0.4166667 -0.1666667), wk = 0.0069444 k( 186) = ( 0.2500000 -0.4166667 -0.0833333), wk = 0.0069444 k( 187) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0034722 k( 188) = ( 0.3333333 -0.3333333 0.0833333), wk = 0.0069444 k( 189) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0034722 Dense grid: 7991 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 58, 22) NL pseudopotentials 0.02 Mb ( 29, 34) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 222) G-vector shells 0.00 Mb ( 93) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 58, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.02 Mb ( 34, 2, 22) Arrays for rho mixing 0.09 Mb ( 729, 8) Initial potential from superposition of free atoms starting charge 13.99858, renormalised to 14.00000 Starting wfc are 20 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.2 secs per-process dynamical memory: 10.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 5.4 secs total energy = -170.84749133 Ry Harris-Foulkes estimate = -171.52070719 Ry estimated scf accuracy < 0.88507364 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-03, avg # of iterations = 2.7 total cpu time spent up to now is 9.9 secs total energy = -171.03517659 Ry Harris-Foulkes estimate = -171.54635783 Ry estimated scf accuracy < 1.06844236 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-03, avg # of iterations = 2.0 total cpu time spent up to now is 13.5 secs total energy = -171.25647619 Ry Harris-Foulkes estimate = -171.25812693 Ry estimated scf accuracy < 0.00349161 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-05, avg # of iterations = 2.5 total cpu time spent up to now is 17.9 secs total energy = -171.25833153 Ry Harris-Foulkes estimate = -171.25841105 Ry estimated scf accuracy < 0.00024334 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 1.6 total cpu time spent up to now is 21.2 secs total energy = -171.25833519 Ry Harris-Foulkes estimate = -171.25834851 Ry estimated scf accuracy < 0.00003196 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-07, avg # of iterations = 2.0 total cpu time spent up to now is 24.8 secs total energy = -171.25833981 Ry Harris-Foulkes estimate = -171.25833985 Ry estimated scf accuracy < 0.00000017 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 2.1 total cpu time spent up to now is 28.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 965 PWs) bands (ev): -53.1281 -53.1281 -24.7485 -24.7485 -23.7482 -23.7482 -23.7482 -23.7482 10.6102 10.6102 17.5597 17.5597 17.5597 17.5597 17.6089 17.6089 19.2784 19.2784 19.2784 19.2784 37.3029 37.3029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1021 ( 992 PWs) bands (ev): -53.1280 -53.1280 -24.7717 -24.7717 -23.7885 -23.7885 -23.7565 -23.7565 10.8787 10.8787 17.4259 17.4259 17.6213 17.6213 17.6611 17.6611 19.2093 19.2093 19.2151 19.2151 37.3629 37.3629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 989 PWs) bands (ev): -53.0994 -53.0994 -24.8353 -24.8353 -23.8863 -23.8863 -23.7751 -23.7751 11.6421 11.6421 17.1316 17.1316 17.7975 17.7975 17.8528 17.8528 19.1511 19.1511 19.1762 19.1762 36.3478 36.3478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1001 PWs) bands (ev): -53.0651 -53.0651 -24.9347 -24.9347 -24.0066 -24.0066 -23.8014 -23.8014 12.7130 12.7130 16.9029 16.9029 17.8045 17.8045 17.8705 17.8705 19.3505 19.3505 19.3892 19.3892 33.4626 33.4626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 1008 PWs) bands (ev): -53.0291 -53.0291 -25.0475 -25.0475 -24.1099 -24.1099 -23.8272 -23.8272 13.6628 13.6628 17.1768 17.1768 17.6369 17.6369 17.6990 17.6990 19.8006 19.8006 19.8375 19.8375 30.5214 30.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5103 ( 1023 PWs) bands (ev): -53.0066 -53.0066 -25.1385 -25.1385 -24.1761 -24.1761 -23.8467 -23.8467 14.0651 14.0651 17.4571 17.4571 17.5149 17.5149 18.1158 18.1158 20.2119 20.2119 20.2459 20.2459 28.0853 28.0853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.6124 ( 1008 PWs) bands (ev): -52.9903 -52.9903 -25.1716 -25.1716 -24.1971 -24.1971 -23.8531 -23.8531 14.1541 14.1541 17.3978 17.3978 17.4543 17.4543 18.7349 18.7349 20.3945 20.3945 20.4277 20.4277 27.0508 27.0508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0962-0.0340 ( 992 PWs) bands (ev): -53.1280 -53.1280 -24.7717 -24.7717 -23.7885 -23.7885 -23.7565 -23.7565 10.8787 10.8787 17.4259 17.4259 17.6213 17.6213 17.6611 17.6611 19.2093 19.2093 19.2151 19.2151 37.3629 37.3629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.0680 ( 990 PWs) bands (ev): -53.1239 -53.1239 -24.7784 -24.7784 -23.7916 -23.7916 -23.7683 -23.7683 10.9682 10.9682 17.3359 17.3359 17.6827 17.6827 17.7184 17.7184 19.0500 19.0500 19.3416 19.3416 37.4573 37.4573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.1701 ( 994 PWs) bands (ev): -53.1038 -53.1038 -24.8270 -24.8270 -23.8676 -23.8676 -23.7867 -23.7867 11.5659 11.5659 17.0525 17.0525 17.8604 17.8604 17.9079 17.9079 18.8636 18.8636 19.3943 19.3943 37.1727 37.1727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.9290 0.9290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.2722 ( 1004 PWs) bands (ev): -53.0724 -53.0724 -24.9123 -24.9123 -23.9808 -23.9808 -23.8122 -23.8122 12.5481 12.5481 16.7668 16.7668 17.8532 17.8532 17.9981 17.9981 19.0153 19.0153 19.5648 19.5648 34.6168 34.6168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0170 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.3742 ( 1012 PWs) bands (ev): -53.0366 -53.0366 -25.0179 -25.0179 -24.0898 -24.0898 -23.8402 -23.8402 13.5893 13.5893 16.7643 16.7643 17.5960 17.5960 17.8935 17.8935 19.6223 19.6223 19.9451 19.9451 31.5804 31.5804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9742 0.9742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.4763 ( 1017 PWs) bands (ev): -53.0071 -53.0071 -25.1133 -25.1133 -24.1678 -24.1678 -23.8635 -23.8635 14.1772 14.1772 17.1795 17.1795 17.5548 17.5548 17.7152 17.7152 20.2936 20.2936 20.4198 20.4198 28.8578 28.8578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.6464 ( 1013 PWs) bands (ev): -52.9890 -52.9890 -25.1648 -25.1648 -24.2042 -24.2042 -23.8750 -23.8750 14.3272 14.3272 17.1699 17.1699 17.5927 17.5927 18.1510 18.1510 20.4100 20.4100 21.1188 21.1188 27.1564 27.1564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0962-0.5443 ( 1020 PWs) bands (ev): -52.9951 -52.9951 -25.1541 -25.1541 -24.1978 -24.1978 -23.8724 -23.8724 14.3048 14.3048 17.2245 17.2245 17.5827 17.5827 18.0080 18.0080 20.1886 20.1886 21.0992 21.0992 27.5431 27.5431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0083 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.4423 ( 1019 PWs) bands (ev): -53.0171 -53.0171 -25.0844 -25.0844 -24.1473 -24.1473 -23.8556 -23.8556 14.0611 14.0611 17.1604 17.1604 17.4702 17.4702 17.7158 17.7158 19.6943 19.6943 20.5744 20.5744 29.7169 29.7169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.3402 ( 1006 PWs) bands (ev): -53.0472 -53.0472 -24.9816 -24.9816 -24.0570 -24.0570 -23.8284 -23.8284 13.2791 13.2791 16.7600 16.7600 17.6979 17.6979 17.9280 17.9280 19.1491 19.1491 19.9997 19.9997 32.5904 32.5904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7490 0.7490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.2381 ( 1003 PWs) bands (ev): -53.0848 -53.0848 -24.8810 -24.8810 -23.9444 -23.9444 -23.7990 -23.7990 12.1949 12.1949 16.8969 16.8969 17.8467 17.8467 17.9849 17.9849 18.8528 18.8528 19.5258 19.5258 35.6041 35.6041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0435 0.0435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.1361 ( 993 PWs) bands (ev): -53.1126 -53.1126 -24.8069 -24.8069 -23.8420 -23.8420 -23.7725 -23.7725 11.3146 11.3146 17.2072 17.2072 17.7618 17.7618 17.8085 17.8085 18.9897 18.9897 19.3191 19.3191 37.3014 37.3014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 989 PWs) bands (ev): -53.0994 -53.0994 -24.8353 -24.8353 -23.8863 -23.8863 -23.7751 -23.7751 11.6421 11.6421 17.1316 17.1316 17.7975 17.7975 17.8528 17.8528 19.1511 19.1511 19.1762 19.1762 36.3478 36.3478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.0340 ( 994 PWs) bands (ev): -53.1038 -53.1038 -24.8270 -24.8270 -23.8676 -23.8676 -23.7867 -23.7867 11.5659 11.5659 17.0525 17.0525 17.8604 17.8604 17.9079 17.9079 18.8636 18.8636 19.3943 19.3943 37.1727 37.1728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.9290 0.9290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 998 PWs) bands (ev): -53.0904 -53.0904 -24.8580 -24.8580 -23.9009 -23.9009 -23.8200 -23.8200 11.9672 11.9672 16.7602 16.7602 18.1211 18.1211 18.1618 18.1618 18.5120 18.5120 19.5265 19.5265 37.8130 37.8130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2381 ( 1000 PWs) bands (ev): -53.0620 -53.0620 -24.9239 -24.9239 -23.9877 -23.9877 -23.8505 -23.8505 12.7658 12.7658 16.4180 16.4180 17.9729 17.9729 18.3817 18.3817 18.7988 18.7988 19.7010 19.7010 36.0295 36.0295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0988 0.0988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 1011 PWs) bands (ev): -53.0311 -53.0311 -25.0116 -25.0116 -24.0885 -24.0885 -23.8825 -23.8825 13.7413 13.7413 16.2212 16.2212 17.5377 17.5377 18.3809 18.3809 19.6509 19.6509 20.0315 20.0315 32.9080 32.9080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925 0.4423 ( 1016 PWs) bands (ev): -53.0013 -53.0013 -25.0961 -25.0961 -24.1710 -24.1710 -23.9124 -23.9124 14.4818 14.4818 16.3334 16.3334 17.2898 17.2898 18.2194 18.2194 20.3591 20.3591 20.8360 20.8360 29.9285 29.9285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.6804 ( 1008 PWs) bands (ev): -52.9780 -52.9780 -25.1499 -25.1499 -24.2196 -24.2196 -23.9302 -23.9302 14.7714 14.7714 16.4767 16.4767 17.4828 17.4828 18.0627 18.0627 20.4522 20.4522 22.1858 22.1858 27.5768 27.5768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.5784 ( 1014 PWs) bands (ev): -52.9776 -52.9776 -25.1565 -25.1565 -24.2297 -24.2297 -23.9309 -23.9309 14.8461 14.8461 16.5805 16.5805 17.5333 17.5333 17.9816 17.9816 20.1906 20.1906 22.6244 22.6244 27.1723 27.1723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0547 0.0547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 1019 PWs) bands (ev): -52.9951 -52.9951 -25.1144 -25.1144 -24.1972 -24.1972 -23.9129 -23.9129 14.7454 14.7454 16.7846 16.7846 17.0899 17.0899 18.0265 18.0265 19.6370 19.6370 21.8219 21.8219 29.1560 29.1560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3742 ( 1013 PWs) bands (ev): -53.0219 -53.0219 -25.0387 -25.0387 -24.1258 -24.1258 -23.8793 -23.8793 14.1642 14.1642 16.5196 16.5196 17.2947 17.2947 18.2143 18.2143 19.0095 19.0095 20.9226 20.9226 31.9906 31.9906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.2722 ( 1013 PWs) bands (ev): -53.0569 -53.0569 -24.9541 -24.9541 -24.0326 -24.0326 -23.8387 -23.8387 13.1305 13.1305 16.6009 16.6009 17.6664 17.6664 18.3728 18.3728 18.5299 18.5299 20.1232 20.1232 34.9673 34.9673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1701 ( 1003 PWs) bands (ev): -53.0848 -53.0848 -24.8810 -24.8810 -23.9444 -23.9444 -23.7990 -23.7990 12.1949 12.1949 16.8969 16.8969 17.8467 17.8467 17.9849 17.9849 18.8528 18.8528 19.5258 19.5258 35.6041 35.6041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0435 0.0435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1001 PWs) bands (ev): -53.0651 -53.0651 -24.9347 -24.9347 -24.0066 -24.0066 -23.8014 -23.8014 12.7130 12.7130 16.9029 16.9029 17.8045 17.8045 17.8705 17.8705 19.3505 19.3505 19.3892 19.3892 33.4626 33.4626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0000 ( 1004 PWs) bands (ev): -53.0724 -53.0724 -24.9123 -24.9123 -23.9808 -23.9808 -23.8122 -23.8122 12.5481 12.5481 16.7668 16.7668 17.8532 17.8532 17.9981 17.9981 19.0153 19.0153 19.5648 19.5648 34.6168 34.6168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0170 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1021 ( 1000 PWs) bands (ev): -53.0620 -53.0620 -24.9239 -24.9239 -23.9877 -23.9877 -23.8505 -23.8505 12.7658 12.7658 16.4180 16.4180 17.9729 17.9729 18.3817 18.3817 18.7988 18.7988 19.7010 19.7010 36.0295 36.0295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0988 0.0988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 998 PWs) bands (ev): -53.0397 -53.0397 -24.9695 -24.9695 -24.0387 -24.0387 -23.8900 -23.8900 13.2748 13.2748 16.0426 16.0426 18.1040 18.1040 18.8183 18.8183 18.8546 18.8546 19.8065 19.8065 36.8289 36.8289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3062 ( 1017 PWs) bands (ev): -53.0180 -53.0180 -25.0375 -25.0375 -24.1160 -24.1160 -23.9270 -23.9270 13.9220 13.9220 15.7522 15.7522 17.8721 17.8721 19.0348 19.0348 19.6159 19.6159 20.0626 20.0626 34.3192 34.3192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.4082 ( 1023 PWs) bands (ev): -52.9917 -52.9917 -25.1039 -25.1039 -24.1870 -24.1870 -23.9642 -23.9642 14.5226 14.5226 15.6615 15.6615 17.5882 17.5882 18.9391 18.9391 20.4069 20.4069 21.0263 21.0263 31.2870 31.2870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.7144 ( 1014 PWs) bands (ev): -52.9681 -52.9681 -25.1473 -25.1473 -24.2370 -24.2370 -23.9913 -23.9913 14.9602 14.9602 15.7665 15.7665 17.4172 17.4172 18.7608 18.7608 20.4981 20.4981 22.8724 22.8724 28.4962 28.4962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.6124 ( 1016 PWs) bands (ev): -52.9624 -52.9624 -25.1579 -25.1579 -24.2598 -24.2598 -23.9972 -23.9972 15.3077 15.3077 15.8883 15.8883 17.2566 17.2566 18.5939 18.5939 20.2339 20.2339 24.3038 24.3038 26.9522 26.9522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.5103 ( 1009 PWs) bands (ev): -52.9691 -52.9691 -25.1363 -25.1363 -24.2460 -24.2460 -23.9760 -23.9760 15.4820 15.4820 16.1803 16.1803 16.8361 16.8361 18.5051 18.5051 19.7279 19.7279 23.3577 23.3577 28.7254 28.7254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.4082 ( 1019 PWs) bands (ev): -52.9953 -52.9953 -25.0937 -25.0937 -24.1969 -24.1969 -23.9341 -23.9341 15.0912 15.0912 16.4410 16.4410 16.7257 16.7257 18.4325 18.4325 19.1894 19.1894 22.0455 22.0455 31.3698 31.3698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.3062 ( 1013 PWs) bands (ev): -53.0219 -53.0219 -25.0387 -25.0387 -24.1258 -24.1258 -23.8793 -23.8793 14.1642 14.1642 16.5196 16.5196 17.2947 17.2947 18.2143 18.2143 19.0095 19.0095 20.9226 20.9226 31.9906 31.9906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.2041 ( 1006 PWs) bands (ev): -53.0472 -53.0472 -24.9816 -24.9816 -24.0570 -24.0570 -23.8284 -23.8284 13.2791 13.2791 16.7600 16.7600 17.6979 17.6979 17.9280 17.9280 19.1491 19.1491 19.9997 19.9997 32.5904 32.5904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7489 0.7489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 1008 PWs) bands (ev): -53.0291 -53.0291 -25.0475 -25.0475 -24.1099 -24.1099 -23.8272 -23.8272 13.6628 13.6628 17.1768 17.1768 17.6369 17.6369 17.6990 17.6990 19.8006 19.8006 19.8375 19.8375 30.5214 30.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0340 ( 1012 PWs) bands (ev): -53.0366 -53.0366 -25.0179 -25.0179 -24.0898 -24.0898 -23.8402 -23.8402 13.5893 13.5893 16.7643 16.7643 17.5960 17.5960 17.8935 17.8935 19.6223 19.6223 19.9451 19.9451 31.5804 31.5804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9742 0.9742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 1011 PWs) bands (ev): -53.0311 -53.0311 -25.0116 -25.0116 -24.0885 -24.0885 -23.8825 -23.8825 13.7413 13.7413 16.2212 16.2212 17.5377 17.5377 18.3809 18.3809 19.6509 19.6509 20.0315 20.0315 32.9080 32.9080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.1701 ( 1017 PWs) bands (ev): -53.0180 -53.0180 -25.0375 -25.0375 -24.1160 -24.1160 -23.9270 -23.9270 13.9220 13.9220 15.7522 15.7522 17.8721 17.8721 19.0348 19.0348 19.6159 19.6159 20.0626 20.0626 34.3192 34.3192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 1018 PWs) bands (ev): -52.9968 -52.9968 -25.0858 -25.0858 -24.1674 -24.1674 -23.9602 -23.9602 14.0616 14.0616 15.3913 15.3913 18.6831 18.6831 19.6300 19.6300 19.6689 19.6689 20.0866 20.0866 34.2339 34.2339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3742 ( 1024 PWs) bands (ev): -52.9764 -52.9764 -25.1355 -25.1355 -24.2191 -24.2191 -23.9939 -23.9939 14.2452 14.2452 15.2148 15.2148 18.7323 18.7323 19.7194 19.7194 20.3957 20.3957 20.8846 20.8846 32.5086 32.5086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 1012 PWs) bands (ev): -52.9550 -52.9550 -25.1650 -25.1650 -24.2551 -24.2551 -24.0270 -24.0270 14.5424 14.5424 15.2748 15.2748 18.3091 18.3091 19.5479 19.5479 20.5626 20.5626 22.9253 22.9253 29.9483 29.9483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.6464 ( 1017 PWs) bands (ev): -52.9506 -52.9506 -25.1697 -25.1697 -24.2759 -24.2759 -24.0428 -24.0428 14.9444 14.9444 15.5133 15.5133 17.7432 17.7432 19.2965 19.2965 20.3459 20.3459 25.2087 25.2087 27.4295 27.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.5443 ( 1015 PWs) bands (ev): -52.9553 -52.9553 -25.1559 -25.1559 -24.2753 -24.2753 -24.0249 -24.0249 15.4784 15.4784 15.7577 15.7577 17.1217 17.1217 18.9638 18.9638 19.9712 19.9712 25.1136 25.1136 27.6247 27.6247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.4423 ( 1009 PWs) bands (ev): -52.9691 -52.9691 -25.1363 -25.1363 -24.2460 -24.2460 -23.9760 -23.9760 15.4820 15.4820 16.1803 16.1803 16.8361 16.8361 18.5051 18.5051 19.7279 19.7279 23.3577 23.3577 28.7254 28.7254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.3402 ( 1019 PWs) bands (ev): -52.9951 -52.9951 -25.1144 -25.1144 -24.1972 -24.1972 -23.9129 -23.9129 14.7454 14.7454 16.7846 16.7846 17.0899 17.0899 18.0265 18.0265 19.6370 19.6370 21.8219 21.8219 29.1560 29.1560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2381 ( 1019 PWs) bands (ev): -53.0171 -53.0171 -25.0844 -25.0844 -24.1473 -24.1473 -23.8556 -23.8556 14.0611 14.0611 17.1604 17.1604 17.4702 17.4702 17.7158 17.7158 19.6943 19.6943 20.5744 20.5744 29.7169 29.7169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.1701 ( 1023 PWs) bands (ev): -53.0066 -53.0066 -25.1385 -25.1385 -24.1761 -24.1761 -23.8467 -23.8467 14.0651 14.0651 17.4571 17.4571 17.5149 17.5149 18.1158 18.1158 20.2119 20.2119 20.2459 20.2459 28.0853 28.0853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811-0.0680 ( 1017 PWs) bands (ev): -53.0071 -53.0071 -25.1133 -25.1133 -24.1678 -24.1678 -23.8635 -23.8635 14.1772 14.1772 17.1795 17.1795 17.5548 17.5548 17.7152 17.7152 20.2936 20.2936 20.4198 20.4198 28.8578 28.8578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811 0.0340 ( 1016 PWs) bands (ev): -53.0013 -53.0013 -25.0961 -25.0961 -24.1710 -24.1710 -23.9124 -23.9124 14.4818 14.4818 16.3334 16.3334 17.2898 17.2898 18.2194 18.2194 20.3591 20.3591 20.8360 20.8360 29.9285 29.9285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811 0.1361 ( 1023 PWs) bands (ev): -52.9917 -52.9917 -25.1039 -25.1039 -24.1870 -24.1870 -23.9642 -23.9642 14.5226 14.5226 15.6615 15.6615 17.5882 17.5882 18.9391 18.9391 20.4069 20.4069 21.0263 21.0263 31.2870 31.2870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811 0.2381 ( 1024 PWs) bands (ev): -52.9764 -52.9764 -25.1355 -25.1355 -24.2191 -24.2191 -23.9939 -23.9939 14.2452 14.2452 15.2148 15.2148 18.7323 18.7323 19.7194 19.7194 20.3957 20.3957 20.8846 20.8846 32.5086 32.5086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811 0.3402 ( 1006 PWs) bands (ev): -52.9543 -52.9543 -25.1707 -25.1707 -24.2530 -24.2530 -24.0105 -24.0105 14.0769 14.0769 14.9517 14.9517 20.2962 20.2962 20.3720 20.3720 20.4307 20.4307 20.4420 20.4420 31.4452 31.4452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.7825 ( 1009 PWs) bands (ev): -52.9450 -52.9450 -25.1906 -25.1906 -24.2747 -24.2747 -24.0319 -24.0319 14.1328 14.1328 14.9249 14.9249 19.6512 19.6512 20.1829 20.1829 20.6391 20.6391 22.3282 22.3282 30.3797 30.3797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.6804 ( 1019 PWs) bands (ev): -52.9458 -52.9458 -25.1869 -25.1869 -24.2807 -24.2807 -24.0511 -24.0511 14.4412 14.4412 15.1390 15.1390 18.6915 18.6915 19.8672 19.8672 20.5279 20.5279 24.1595 24.1595 29.2444 29.2444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.5784 ( 1017 PWs) bands (ev): -52.9506 -52.9506 -25.1697 -25.1697 -24.2759 -24.2759 -24.0428 -24.0428 14.9444 14.9444 15.5133 15.5133 17.7432 17.7432 19.2965 19.2965 20.3459 20.3459 25.2087 25.2087 27.4295 27.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811-0.4763 ( 1016 PWs) bands (ev): -52.9624 -52.9624 -25.1579 -25.1579 -24.2598 -24.2598 -23.9972 -23.9972 15.3077 15.3077 15.8883 15.8883 17.2566 17.2566 18.5939 18.5939 20.2339 20.2339 24.3038 24.3038 26.9522 26.9522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811-0.3742 ( 1014 PWs) bands (ev): -52.9776 -52.9776 -25.1565 -25.1565 -24.2297 -24.2297 -23.9309 -23.9309 14.8461 14.8461 16.5805 16.5805 17.5333 17.5333 17.9816 17.9816 20.1906 20.1906 22.6244 22.6244 27.1723 27.1723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0547 0.0547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.2722 ( 1020 PWs) bands (ev): -52.9951 -52.9951 -25.1541 -25.1541 -24.1978 -24.1978 -23.8724 -23.8724 14.3048 14.3048 17.2245 17.2245 17.5827 17.5827 18.0080 18.0080 20.1886 20.1886 21.0992 21.0992 27.5431 27.5431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0083 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1008 PWs) bands (ev): -52.9903 -52.9903 -25.1716 -25.1716 -24.1971 -24.1971 -23.8531 -23.8531 14.1541 14.1541 17.3978 17.3978 17.4543 17.4543 18.7349 18.7349 20.3945 20.3945 20.4277 20.4277 27.0508 27.0508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3062 ( 1013 PWs) bands (ev): -52.9890 -52.9890 -25.1648 -25.1648 -24.2042 -24.2042 -23.8750 -23.8750 14.3272 14.3272 17.1699 17.1699 17.5927 17.5927 18.1510 18.1510 20.4100 20.4100 21.1188 21.1188 27.1564 27.1564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 1008 PWs) bands (ev): -52.9780 -52.9780 -25.1499 -25.1499 -24.2196 -24.2196 -23.9302 -23.9302 14.7714 14.7714 16.4767 16.4767 17.4828 17.4828 18.0627 18.0627 20.4522 20.4522 22.1858 22.1858 27.5768 27.5768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1014 PWs) bands (ev): -52.9681 -52.9681 -25.1473 -25.1473 -24.2370 -24.2370 -23.9913 -23.9913 14.9602 14.9602 15.7665 15.7665 17.4172 17.4172 18.7608 18.7608 20.4981 20.4981 22.8724 22.8724 28.4962 28.4962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 1012 PWs) bands (ev): -52.9550 -52.9550 -25.1650 -25.1650 -24.2551 -24.2551 -24.0270 -24.0270 14.5424 14.5424 15.2748 15.2748 18.3091 18.3091 19.5479 19.5479 20.5626 20.5626 22.9253 22.9253 29.9483 29.9483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.7144 ( 1009 PWs) bands (ev): -52.9450 -52.9450 -25.1906 -25.1906 -24.2747 -24.2747 -24.0319 -24.0319 14.1328 14.1328 14.9249 14.9249 19.6512 19.6512 20.1829 20.1829 20.6391 20.6391 22.3282 22.3282 30.3797 30.3797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 998 PWs) bands (ev): -52.9371 -52.9371 -25.2019 -25.2019 -24.2829 -24.2829 -24.0283 -24.0283 13.9832 13.9832 14.7947 14.7947 20.4067 20.4067 20.7270 20.7270 20.7728 20.7728 21.5058 21.5058 30.0007 30.0007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.1021 ( 994 PWs) bands (ev): -53.1038 -53.1038 -24.8270 -24.8270 -23.8676 -23.8676 -23.7867 -23.7867 11.5659 11.5659 17.0525 17.0525 17.8604 17.8604 17.9079 17.9079 18.8636 18.8636 19.3943 19.3943 37.1728 37.1728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.9290 0.9290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.0000 ( 993 PWs) bands (ev): -53.1126 -53.1126 -24.8069 -24.8069 -23.8420 -23.8420 -23.7725 -23.7725 11.3146 11.3146 17.2072 17.2072 17.7618 17.7618 17.8085 17.8085 18.9897 18.9897 19.3191 19.3191 37.3014 37.3014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.2041 ( 1003 PWs) bands (ev): -53.0815 -53.0815 -24.8848 -24.8848 -23.9443 -23.9443 -23.8165 -23.8165 12.2774 12.2774 16.7398 16.7398 17.9041 17.9041 18.1683 18.1683 18.6991 18.6991 19.6009 19.6009 36.7134 36.7137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9454 0.9454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.3062 ( 1011 PWs) bands (ev): -53.0494 -53.0494 -24.9698 -24.9698 -24.0467 -24.0467 -23.8508 -23.8508 13.2917 13.2917 16.4853 16.4853 17.6202 17.6202 18.2813 18.2813 18.9544 18.9544 20.0862 20.0862 33.8587 33.8587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.4082 ( 1016 PWs) bands (ev): -53.0163 -53.0163 -25.0625 -25.0625 -24.1402 -24.1402 -23.8835 -23.8835 14.2162 14.2162 16.5624 16.5624 17.2875 17.2875 18.1084 18.1084 19.5924 19.5924 20.7789 20.7789 30.8393 30.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.7144 ( 1019 PWs) bands (ev): -52.9915 -52.9915 -25.1350 -25.1350 -24.2023 -24.2023 -23.9076 -23.9076 14.6133 14.6133 16.7650 16.7650 17.3962 17.3962 17.9375 17.9375 20.1399 20.1399 21.6580 21.6580 28.2270 28.2270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5974 0.5974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.6124 ( 1016 PWs) bands (ev): -52.9808 -52.9808 -25.1621 -25.1621 -24.2234 -24.2234 -23.9165 -23.9165 14.6897 14.6897 16.7168 16.7168 17.7136 17.7136 17.8610 17.8610 20.3279 20.3279 22.2615 22.2615 26.9907 26.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.1361 ( 1004 PWs) bands (ev): -53.0724 -53.0724 -24.9123 -24.9123 -23.9808 -23.9808 -23.8122 -23.8122 12.5481 12.5481 16.7668 16.7668 17.8532 17.8532 17.9981 17.9981 19.0153 19.0153 19.5648 19.5648 34.6168 34.6168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0170 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.0340 ( 1003 PWs) bands (ev): -53.0848 -53.0848 -24.8810 -24.8810 -23.9444 -23.9444 -23.7990 -23.7990 12.1949 12.1949 16.8969 16.8969 17.8467 17.8467 17.9849 17.9849 18.8528 18.8528 19.5258 19.5258 35.6041 35.6041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0435 0.0435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.0680 ( 1003 PWs) bands (ev): -53.0815 -53.0815 -24.8848 -24.8848 -23.9443 -23.9443 -23.8165 -23.8165 12.2774 12.2774 16.7398 16.7398 17.9041 17.9041 18.1683 18.1683 18.6991 18.6991 19.6009 19.6009 36.7135 36.7138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9454 0.9454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.1701 ( 1000 PWs) bands (ev): -53.0620 -53.0620 -24.9239 -24.9239 -23.9877 -23.9877 -23.8505 -23.8505 12.7658 12.7658 16.4180 16.4180 17.9729 17.9729 18.3817 18.3817 18.7988 18.7988 19.7010 19.7010 36.0295 36.0295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0988 0.0988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.2722 ( 1015 PWs) bands (ev): -53.0387 -53.0387 -24.9903 -24.9903 -24.0659 -24.0659 -23.8893 -23.8893 13.5456 13.5456 16.1043 16.1043 17.6615 17.6615 18.8287 18.8287 18.9822 18.9822 20.0729 20.0729 35.1947 35.1949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.3742 ( 1023 PWs) bands (ev): -53.0101 -53.0101 -25.0650 -25.0650 -24.1483 -24.1483 -23.9292 -23.9292 14.3874 14.3874 15.9665 15.9665 17.2630 17.2630 18.7879 18.7879 19.6370 19.6370 20.8695 20.8695 32.2189 32.2189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.7485 ( 1023 PWs) bands (ev): -52.9841 -52.9841 -25.1262 -25.1262 -24.2122 -24.2122 -23.9625 -23.9625 14.9428 14.9428 16.0540 16.0540 17.0829 17.0829 18.5792 18.5792 20.1965 20.1965 22.1245 22.1245 29.2945 29.2945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.6464 ( 1018 PWs) bands (ev): -52.9689 -52.9689 -25.1559 -25.1559 -24.2452 -24.2452 -23.9784 -23.9784 15.1996 15.1996 16.0672 16.0672 17.2236 17.2236 18.4058 18.4058 20.3159 20.3159 23.5498 23.5498 27.1693 27.1693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.5443 ( 1017 PWs) bands (ev): -52.9719 -52.9719 -25.1467 -25.1467 -24.2412 -24.2412 -23.9713 -23.9713 15.2723 15.2723 16.1864 16.1864 17.0616 17.0616 18.3740 18.3740 20.0578 20.0578 23.2796 23.2796 27.7933 27.7933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.4423 ( 1020 PWs) bands (ev): -52.9923 -52.9923 -25.1036 -25.1036 -24.1993 -24.1993 -23.9422 -23.9422 15.0348 15.0348 16.3576 16.3576 16.7629 16.7629 18.4995 18.4995 19.5130 19.5130 22.0270 22.0270 30.3600 30.3600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.3402 ( 1017 PWs) bands (ev): -53.0201 -53.0201 -25.0390 -25.0390 -24.1274 -24.1274 -23.8986 -23.8986 14.2609 14.2609 16.2838 16.2838 17.1804 17.1804 18.6526 18.6526 18.9048 18.9048 20.9536 20.9536 33.3409 33.3409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.2381 ( 1011 PWs) bands (ev): -53.0494 -53.0494 -24.9698 -24.9698 -24.0467 -24.0467 -23.8508 -23.8508 13.2917 13.2917 16.4853 16.4853 17.6202 17.6202 18.2813 18.2813 18.9544 18.9544 20.0862 20.0862 33.8587 33.8587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.1701 ( 1012 PWs) bands (ev): -53.0366 -53.0366 -25.0179 -25.0179 -24.0898 -24.0898 -23.8402 -23.8402 13.5893 13.5893 16.7643 16.7643 17.5960 17.5960 17.8935 17.8935 19.6223 19.6223 19.9451 19.9451 31.5804 31.5804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9742 0.9742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.0680 ( 1006 PWs) bands (ev): -53.0472 -53.0472 -24.9816 -24.9816 -24.0570 -24.0570 -23.8284 -23.8284 13.2791 13.2791 16.7600 16.7600 17.6979 17.6979 17.9280 17.9280 19.1491 19.1491 19.9997 19.9997 32.5904 32.5904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7489 0.7489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.0340 ( 1011 PWs) bands (ev): -53.0494 -53.0494 -24.9698 -24.9698 -24.0467 -24.0467 -23.8508 -23.8508 13.2917 13.2917 16.4853 16.4853 17.6202 17.6202 18.2813 18.2813 18.9544 18.9544 20.0862 20.0862 33.8587 33.8587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.1361 ( 1015 PWs) bands (ev): -53.0387 -53.0387 -24.9903 -24.9903 -24.0659 -24.0659 -23.8893 -23.8893 13.5456 13.5456 16.1043 16.1043 17.6615 17.6615 18.8287 18.8287 18.9822 18.9822 20.0729 20.0729 35.1946 35.1946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.2381 ( 1017 PWs) bands (ev): -53.0180 -53.0180 -25.0375 -25.0375 -24.1160 -24.1160 -23.9270 -23.9270 13.9220 13.9220 15.7522 15.7522 17.8721 17.8721 19.0348 19.0348 19.6159 19.6159 20.0626 20.0626 34.3192 34.3192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.3402 ( 1021 PWs) bands (ev): -52.9938 -52.9938 -25.0940 -25.0940 -24.1770 -24.1770 -23.9664 -23.9664 14.3327 14.3327 15.5240 15.5240 17.8595 17.8595 19.6392 19.6392 19.6692 19.6692 20.8177 20.8177 33.4865 33.4866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.7825 ( 1021 PWs) bands (ev): -52.9712 -52.9712 -25.1394 -25.1394 -24.2277 -24.2277 -24.0067 -24.0067 14.7184 14.7184 15.5166 15.5166 17.6195 17.6195 19.3965 19.3965 20.2657 20.2657 22.2886 22.2886 30.7447 30.7447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.6804 ( 1018 PWs) bands (ev): -52.9567 -52.9567 -25.1608 -25.1608 -24.2598 -24.2598 -24.0333 -24.0333 15.0897 15.0897 15.6662 15.6662 17.3430 17.3430 19.0970 19.0970 20.4115 20.4115 24.2811 24.2811 28.0652 28.0652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.5784 ( 1018 PWs) bands (ev): -52.9565 -52.9565 -25.1573 -25.1573 -24.2686 -24.2686 -24.0308 -24.0308 15.5375 15.5375 15.7763 15.7763 16.9764 16.9764 18.8671 18.8671 20.1656 20.1656 25.1361 25.1361 27.3383 27.3383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.4763 ( 1016 PWs) bands (ev): -52.9686 -52.9686 -25.1358 -25.1358 -24.2474 -24.2474 -23.9967 -23.9967 15.6815 15.6815 16.0967 16.0967 16.4958 16.4958 18.7512 18.7512 19.7516 19.7516 23.5148 23.5148 29.5767 29.5767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.3742 ( 1020 PWs) bands (ev): -52.9923 -52.9923 -25.1036 -25.1036 -24.1993 -24.1993 -23.9422 -23.9422 15.0348 15.0348 16.3576 16.3576 16.7629 16.7629 18.4995 18.4995 19.5130 19.5130 22.0270 22.0270 30.3600 30.3600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.2722 ( 1016 PWs) bands (ev): -53.0163 -53.0163 -25.0625 -25.0625 -24.1402 -24.1402 -23.8835 -23.8835 14.2162 14.2162 16.5624 16.5624 17.2875 17.2875 18.1084 18.1084 19.5924 19.5924 20.7789 20.7789 30.8393 30.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.2041 ( 1017 PWs) bands (ev): -53.0071 -53.0071 -25.1133 -25.1133 -24.1678 -24.1678 -23.8635 -23.8635 14.1772 14.1772 17.1795 17.1795 17.5548 17.5548 17.7152 17.7152 20.2936 20.2936 20.4198 20.4198 28.8578 28.8578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.1021 ( 1019 PWs) bands (ev): -53.0171 -53.0171 -25.0844 -25.0844 -24.1473 -24.1473 -23.8556 -23.8556 14.0611 14.0611 17.1604 17.1604 17.4702 17.4702 17.7158 17.7158 19.6943 19.6943 20.5744 20.5744 29.7169 29.7169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330 0.0000 ( 1016 PWs) bands (ev): -53.0163 -53.0163 -25.0625 -25.0625 -24.1402 -24.1402 -23.8835 -23.8835 14.2162 14.2162 16.5624 16.5624 17.2875 17.2875 18.1084 18.1084 19.5924 19.5924 20.7789 20.7789 30.8393 30.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330 0.1021 ( 1023 PWs) bands (ev): -53.0101 -53.0101 -25.0650 -25.0650 -24.1483 -24.1483 -23.9292 -23.9292 14.3874 14.3874 15.9665 15.9665 17.2630 17.2630 18.7879 18.7879 19.6370 19.6370 20.8695 20.8695 32.2189 32.2189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330 0.2041 ( 1021 PWs) bands (ev): -52.9938 -52.9938 -25.0940 -25.0940 -24.1770 -24.1770 -23.9664 -23.9664 14.3327 14.3327 15.5240 15.5240 17.8595 17.8595 19.6392 19.6392 19.6692 19.6692 20.8177 20.8177 33.4865 33.4866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330 0.3062 ( 1024 PWs) bands (ev): -52.9764 -52.9764 -25.1355 -25.1355 -24.2191 -24.2191 -23.9939 -23.9939 14.2452 14.2452 15.2148 15.2148 18.7323 18.7323 19.7194 19.7194 20.3957 20.3957 20.8846 20.8846 32.5086 32.5086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.8165 ( 1017 PWs) bands (ev): -52.9573 -52.9573 -25.1676 -25.1676 -24.2530 -24.2530 -24.0245 -24.0245 14.3230 14.3230 15.1223 15.1223 18.7573 18.7573 20.0512 20.0512 20.3977 20.3977 22.1862 22.1862 31.4199 31.4199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.7144 ( 1019 PWs) bands (ev): -52.9482 -52.9482 -25.1790 -25.1790 -24.2712 -24.2712 -24.0550 -24.0550 14.5694 14.5694 15.2711 15.2711 18.2589 18.2589 19.7161 19.7161 20.5890 20.5890 24.0886 24.0886 29.6776 29.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.6124 ( 1016 PWs) bands (ev): -52.9467 -52.9467 -25.1708 -25.1708 -24.2762 -24.2762 -24.0623 -24.0623 14.9911 14.9911 15.5934 15.5934 17.5615 17.5615 19.3075 19.3075 20.4294 20.4294 26.0499 26.0499 27.3304 27.3304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.5103 ( 1018 PWs) bands (ev): -52.9565 -52.9565 -25.1573 -25.1573 -24.2686 -24.2686 -24.0308 -24.0308 15.5375 15.5375 15.7763 15.7763 16.9764 16.9764 18.8671 18.8671 20.1656 20.1656 25.1361 25.1361 27.3383 27.3383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.4082 ( 1017 PWs) bands (ev): -52.9719 -52.9719 -25.1467 -25.1467 -24.2412 -24.2412 -23.9713 -23.9713 15.2723 15.2723 16.1864 16.1864 17.0616 17.0616 18.3740 18.3740 20.0578 20.0578 23.2796 23.2796 27.7933 27.7933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.3062 ( 1019 PWs) bands (ev): -52.9915 -52.9915 -25.1350 -25.1350 -24.2023 -24.2023 -23.9076 -23.9076 14.6133 14.6133 16.7650 16.7650 17.3962 17.3962 17.9375 17.9375 20.1399 20.1399 21.6580 21.6580 28.2270 28.2270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5974 0.5974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.1701 ( 1013 PWs) bands (ev): -52.9890 -52.9890 -25.1648 -25.1648 -24.2042 -24.2042 -23.8750 -23.8750 14.3272 14.3272 17.1699 17.1699 17.5927 17.5927 18.1510 18.1510 20.4100 20.4100 21.1188 21.1188 27.1564 27.1564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.2722 ( 1020 PWs) bands (ev): -52.9951 -52.9951 -25.1541 -25.1541 -24.1978 -24.1978 -23.8724 -23.8724 14.3048 14.3048 17.2245 17.2245 17.5827 17.5827 18.0080 18.0080 20.1886 20.1886 21.0992 21.0992 27.5431 27.5431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0083 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.3742 ( 1019 PWs) bands (ev): -52.9915 -52.9915 -25.1350 -25.1350 -24.2023 -24.2023 -23.9076 -23.9076 14.6133 14.6133 16.7650 16.7650 17.3962 17.3962 17.9375 17.9375 20.1399 20.1399 21.6580 21.6580 28.2270 28.2270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5974 0.5974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.4763 ( 1023 PWs) bands (ev): -52.9841 -52.9841 -25.1262 -25.1262 -24.2122 -24.2122 -23.9625 -23.9625 14.9428 14.9428 16.0540 16.0540 17.0829 17.0829 18.5792 18.5792 20.1965 20.1965 22.1245 22.1245 29.2945 29.2945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.5784 ( 1021 PWs) bands (ev): -52.9712 -52.9712 -25.1394 -25.1394 -24.2277 -24.2277 -24.0067 -24.0067 14.7184 14.7184 15.5166 15.5166 17.6195 17.6195 19.3965 19.3965 20.2657 20.2657 22.2886 22.2886 30.7447 30.7447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.6804 ( 1017 PWs) bands (ev): -52.9573 -52.9573 -25.1676 -25.1676 -24.2530 -24.2530 -24.0245 -24.0245 14.3230 14.3230 15.1223 15.1223 18.7573 18.7573 20.0512 20.0512 20.3977 20.3977 22.1862 22.1862 31.4199 31.4199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.4423 ( 1009 PWs) bands (ev): -52.9450 -52.9450 -25.1906 -25.1906 -24.2747 -24.2747 -24.0319 -24.0319 14.1328 14.1328 14.9249 14.9249 19.6512 19.6512 20.1829 20.1829 20.6391 20.6391 22.3282 22.3282 30.3797 30.3797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.3402 ( 1012 PWs) bands (ev): -52.9425 -52.9425 -25.1941 -25.1941 -24.2799 -24.2799 -24.0457 -24.0457 14.2202 14.2202 14.9832 14.9832 19.2507 19.2507 20.0937 20.0937 20.7303 20.7303 23.1988 23.1988 29.9481 29.9481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.2381 ( 1019 PWs) bands (ev): -52.9482 -52.9482 -25.1790 -25.1790 -24.2712 -24.2712 -24.0550 -24.0550 14.5694 14.5694 15.2711 15.2711 18.2589 18.2589 19.7161 19.7161 20.5890 20.5890 24.0886 24.0886 29.6776 29.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.1361 ( 1018 PWs) bands (ev): -52.9567 -52.9567 -25.1608 -25.1608 -24.2598 -24.2598 -24.0333 -24.0333 15.0897 15.0897 15.6662 15.6662 17.3430 17.3430 19.0970 19.0970 20.4115 20.4115 24.2811 24.2811 28.0652 28.0652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.0340 ( 1018 PWs) bands (ev): -52.9689 -52.9689 -25.1559 -25.1559 -24.2452 -24.2452 -23.9784 -23.9784 15.1996 15.1996 16.0672 16.0672 17.2236 17.2236 18.4058 18.4058 20.3159 20.3159 23.5498 23.5498 27.1693 27.1693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.0680 ( 1016 PWs) bands (ev): -52.9808 -52.9808 -25.1621 -25.1621 -24.2234 -24.2234 -23.9165 -23.9165 14.6897 14.6897 16.7168 16.7168 17.7136 17.7136 17.8610 17.8610 20.3279 20.3279 22.2615 22.2615 26.9907 26.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 1011 PWs) bands (ev): -53.0311 -53.0311 -25.0116 -25.0116 -24.0885 -24.0885 -23.8825 -23.8825 13.7413 13.7413 16.2212 16.2212 17.5377 17.5377 18.3809 18.3809 19.6509 19.6509 20.0315 20.0315 32.9080 32.9080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.1021 ( 1011 PWs) bands (ev): -53.0494 -53.0494 -24.9698 -24.9698 -24.0467 -24.0467 -23.8508 -23.8508 13.2917 13.2917 16.4853 16.4853 17.6202 17.6202 18.2813 18.2813 18.9544 18.9544 20.0862 20.0862 33.8587 33.8587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 1013 PWs) bands (ev): -53.0569 -53.0569 -24.9541 -24.9541 -24.0326 -24.0326 -23.8387 -23.8387 13.1305 13.1305 16.6009 16.6009 17.6664 17.6664 18.3728 18.3728 18.5299 18.5299 20.1232 20.1232 34.9673 34.9673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3062 ( 1023 PWs) bands (ev): -53.0101 -53.0101 -25.0650 -25.0650 -24.1483 -24.1483 -23.9292 -23.9292 14.3874 14.3874 15.9665 15.9665 17.2630 17.2630 18.7879 18.7879 19.6370 19.6370 20.8695 20.8695 32.2189 32.2189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 1032 PWs) bands (ev): -52.9878 -52.9878 -25.1140 -25.1140 -24.2073 -24.2073 -23.9804 -23.9804 15.0242 15.0242 15.9048 15.9048 16.8620 16.8620 19.1521 19.1521 19.6543 19.6543 22.1346 22.1346 31.6716 31.6717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.7144 ( 1022 PWs) bands (ev): -52.9649 -52.9649 -25.1469 -25.1469 -24.2475 -24.2475 -24.0208 -24.0208 15.4045 15.4045 15.9769 15.9769 16.6926 16.6926 18.9415 18.9415 20.1333 20.1333 23.7505 23.7505 28.9598 28.9598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 1020 PWs) bands (ev): -52.9571 -52.9571 -25.1586 -25.1586 -24.2616 -24.2616 -24.0368 -24.0368 15.5998 15.5998 15.8144 15.8144 16.8196 16.8196 18.8006 18.8006 20.3177 20.3177 25.1672 25.1672 27.0923 27.0923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.2381 ( 1016 PWs) bands (ev): -53.0013 -53.0013 -25.0961 -25.0961 -24.1710 -24.1710 -23.9124 -23.9124 14.4818 14.4818 16.3334 16.3334 17.2898 17.2898 18.2194 18.2194 20.3591 20.3591 20.8360 20.8360 29.9285 29.9285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.1361 ( 1016 PWs) bands (ev): -53.0163 -53.0163 -25.0625 -25.0625 -24.1402 -24.1402 -23.8835 -23.8835 14.2162 14.2162 16.5624 16.5624 17.2875 17.2875 18.1084 18.1084 19.5924 19.5924 20.7789 20.7789 30.8393 30.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.0340 ( 1013 PWs) bands (ev): -53.0219 -53.0219 -25.0387 -25.0387 -24.1258 -24.1258 -23.8793 -23.8793 14.1642 14.1642 16.5196 16.5196 17.2947 17.2947 18.2143 18.2143 19.0095 19.0095 20.9226 20.9226 31.9906 31.9906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849 0.0680 ( 1017 PWs) bands (ev): -53.0201 -53.0201 -25.0390 -25.0390 -24.1274 -24.1274 -23.8986 -23.8986 14.2609 14.2609 16.2838 16.2838 17.1804 17.1804 18.6526 18.6526 18.9048 18.9048 20.9536 20.9536 33.3409 33.3409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849 0.1701 ( 1023 PWs) bands (ev): -53.0101 -53.0101 -25.0650 -25.0650 -24.1483 -24.1483 -23.9292 -23.9292 14.3874 14.3874 15.9665 15.9665 17.2630 17.2630 18.7879 18.7879 19.6370 19.6370 20.8695 20.8695 32.2189 32.2189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849 0.2722 ( 1023 PWs) bands (ev): -52.9917 -52.9917 -25.1039 -25.1039 -24.1870 -24.1870 -23.9642 -23.9642 14.5226 14.5226 15.6615 15.6615 17.5882 17.5882 18.9391 18.9391 20.4069 20.4069 21.0263 21.0263 31.2870 31.2870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.8505 ( 1021 PWs) bands (ev): -52.9712 -52.9712 -25.1394 -25.1394 -24.2277 -24.2277 -24.0067 -24.0067 14.7184 14.7184 15.5166 15.5166 17.6195 17.6195 19.3965 19.3965 20.2657 20.2657 22.2886 22.2886 30.7447 30.7447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.7485 ( 1019 PWs) bands (ev): -52.9548 -52.9548 -25.1609 -25.1609 -24.2544 -24.2544 -24.0524 -24.0524 14.9369 14.9369 15.6335 15.6335 17.3496 17.3496 19.4363 19.4363 20.4022 20.4022 23.9678 23.9678 30.3472 30.3472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.6464 ( 1021 PWs) bands (ev): -52.9485 -52.9485 -25.1665 -25.1665 -24.2646 -24.2646 -24.0808 -24.0808 15.1564 15.1564 15.9319 15.9319 16.9677 16.9677 19.1024 19.1024 20.5721 20.5721 26.0089 26.0089 28.0007 28.0007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.5443 ( 1023 PWs) bands (ev): -52.9526 -52.9526 -25.1604 -25.1604 -24.2643 -24.2643 -24.0682 -24.0682 15.3712 15.3712 16.2646 16.2646 16.4689 16.4689 18.9827 18.9827 20.4005 20.4005 25.6485 25.6485 28.1803 28.1803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.4423 ( 1022 PWs) bands (ev): -52.9649 -52.9649 -25.1469 -25.1469 -24.2475 -24.2475 -24.0208 -24.0208 15.4045 15.4045 15.9769 15.9769 16.6926 16.6926 18.9415 18.9415 20.1333 20.1333 23.7505 23.7505 28.9598 28.9598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.3402 ( 1023 PWs) bands (ev): -52.9841 -52.9841 -25.1262 -25.1262 -24.2122 -24.2122 -23.9625 -23.9625 14.9428 14.9428 16.0540 16.0540 17.0829 17.0829 18.5792 18.5792 20.1965 20.1965 22.1245 22.1245 29.2945 29.2945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 1008 PWs) bands (ev): -52.9780 -52.9780 -25.1499 -25.1499 -24.2196 -24.2196 -23.9302 -23.9302 14.7714 14.7714 16.4767 16.4767 17.4828 17.4828 18.0627 18.0627 20.4522 20.4522 22.1858 22.1858 27.5768 27.5768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.2381 ( 1019 PWs) bands (ev): -52.9915 -52.9915 -25.1350 -25.1350 -24.2023 -24.2023 -23.9076 -23.9076 14.6133 14.6133 16.7650 16.7650 17.3962 17.3962 17.9375 17.9375 20.1399 20.1399 21.6580 21.6580 28.2270 28.2270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5974 0.5974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 1019 PWs) bands (ev): -52.9951 -52.9951 -25.1144 -25.1144 -24.1972 -24.1972 -23.9129 -23.9129 14.7454 14.7454 16.7846 16.7846 17.0899 17.0899 18.0265 18.0265 19.6370 19.6370 21.8219 21.8219 29.1560 29.1560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.4423 ( 1020 PWs) bands (ev): -52.9923 -52.9923 -25.1036 -25.1036 -24.1993 -24.1993 -23.9422 -23.9422 15.0348 15.0348 16.3576 16.3576 16.7629 16.7629 18.4995 18.4995 19.5130 19.5130 22.0270 22.0270 30.3600 30.3600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 1032 PWs) bands (ev): -52.9878 -52.9878 -25.1140 -25.1140 -24.2073 -24.2073 -23.9804 -23.9804 15.0242 15.0242 15.9048 15.9048 16.8620 16.8620 19.1521 19.1521 19.6543 19.6543 22.1346 22.1346 31.6716 31.6717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.6464 ( 1021 PWs) bands (ev): -52.9712 -52.9712 -25.1394 -25.1394 -24.2277 -24.2277 -24.0067 -24.0067 14.7184 14.7184 15.5166 15.5166 17.6195 17.6195 19.3965 19.3965 20.2657 20.2657 22.2886 22.2886 30.7447 30.7447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 1012 PWs) bands (ev): -52.9550 -52.9550 -25.1650 -25.1650 -24.2551 -24.2551 -24.0270 -24.0270 14.5424 14.5424 15.2748 15.2748 18.3091 18.3091 19.5479 19.5479 20.5626 20.5626 22.9253 22.9253 29.9483 29.9483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.3742 ( 1019 PWs) bands (ev): -52.9482 -52.9482 -25.1790 -25.1790 -24.2712 -24.2712 -24.0550 -24.0550 14.5694 14.5694 15.2711 15.2711 18.2589 18.2589 19.7161 19.7161 20.5890 20.5890 24.0886 24.0886 29.6776 29.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 1016 PWs) bands (ev): -52.9434 -52.9434 -25.1767 -25.1767 -24.2688 -24.2688 -24.0827 -24.0827 14.7927 14.7927 15.5286 15.5286 17.7106 17.7106 19.4310 19.4310 20.7267 20.7267 25.3747 25.3747 29.7987 29.7987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.1701 ( 1021 PWs) bands (ev): -52.9485 -52.9485 -25.1665 -25.1665 -24.2646 -24.2646 -24.0808 -24.0808 15.1564 15.1564 15.9319 15.9319 16.9677 16.9677 19.1024 19.1024 20.5721 20.5721 26.0089 26.0089 28.0007 28.0007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 1020 PWs) bands (ev): -52.9571 -52.9571 -25.1586 -25.1586 -24.2616 -24.2616 -24.0368 -24.0368 15.5998 15.5998 15.8144 15.8144 16.8196 16.8196 18.8006 18.8006 20.3177 20.3177 25.1672 25.1672 27.0923 27.0923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.0340 ( 1018 PWs) bands (ev): -52.9689 -52.9689 -25.1559 -25.1559 -24.2452 -24.2452 -23.9784 -23.9784 15.1996 15.1996 16.0672 16.0672 17.2236 17.2236 18.4058 18.4058 20.3159 20.3159 23.5498 23.5498 27.1693 27.1693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.1021 ( 1014 PWs) bands (ev): -52.9776 -52.9776 -25.1565 -25.1565 -24.2297 -24.2297 -23.9309 -23.9309 14.8461 14.8461 16.5805 16.5805 17.5333 17.5333 17.9816 17.9816 20.1906 20.1906 22.6244 22.6244 27.1723 27.1723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0547 0.0547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.2041 ( 1016 PWs) bands (ev): -52.9808 -52.9808 -25.1621 -25.1621 -24.2234 -24.2234 -23.9165 -23.9165 14.6897 14.6897 16.7168 16.7168 17.7136 17.7136 17.8610 17.8610 20.3279 20.3279 22.2615 22.2615 26.9907 26.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.4082 ( 1017 PWs) bands (ev): -52.9719 -52.9719 -25.1467 -25.1467 -24.2412 -24.2412 -23.9713 -23.9713 15.2723 15.2723 16.1864 16.1864 17.0616 17.0616 18.3740 18.3740 20.0578 20.0578 23.2796 23.2796 27.7933 27.7933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.5103 ( 1022 PWs) bands (ev): -52.9649 -52.9649 -25.1469 -25.1469 -24.2475 -24.2475 -24.0208 -24.0208 15.4045 15.4045 15.9769 15.9769 16.6926 16.6926 18.9415 18.9415 20.1333 20.1333 23.7505 23.7505 28.9598 28.9598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.6124 ( 1019 PWs) bands (ev): -52.9548 -52.9548 -25.1609 -25.1609 -24.2544 -24.2544 -24.0524 -24.0524 14.9369 14.9369 15.6335 15.6335 17.3496 17.3496 19.4363 19.4363 20.4022 20.4022 23.9678 23.9678 30.3472 30.3472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774-0.5103 ( 1019 PWs) bands (ev): -52.9482 -52.9482 -25.1790 -25.1790 -24.2712 -24.2712 -24.0550 -24.0550 14.5694 14.5694 15.2711 15.2711 18.2589 18.2589 19.7161 19.7161 20.5890 20.5890 24.0886 24.0886 29.6776 29.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774-0.4082 ( 1019 PWs) bands (ev): -52.9458 -52.9458 -25.1869 -25.1869 -24.2807 -24.2807 -24.0511 -24.0511 14.4412 14.4412 15.1390 15.1390 18.6915 18.6915 19.8672 19.8672 20.5279 20.5279 24.1595 24.1595 29.2444 29.2444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1014 PWs) bands (ev): -52.9681 -52.9681 -25.1473 -25.1473 -24.2370 -24.2370 -23.9913 -23.9913 14.9602 14.9602 15.7665 15.7665 17.4172 17.4172 18.7608 18.7608 20.4981 20.4981 22.8724 22.8724 28.4962 28.4962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2041 ( 1023 PWs) bands (ev): -52.9841 -52.9841 -25.1262 -25.1262 -24.2122 -24.2122 -23.9625 -23.9625 14.9428 14.9428 16.0540 16.0540 17.0829 17.0829 18.5792 18.5792 20.1965 20.1965 22.1245 22.1245 29.2945 29.2945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.3062 ( 1020 PWs) bands (ev): -52.9923 -52.9923 -25.1036 -25.1036 -24.1993 -24.1993 -23.9422 -23.9422 15.0348 15.0348 16.3576 16.3576 16.7629 16.7629 18.4995 18.4995 19.5130 19.5130 22.0270 22.0270 30.3600 30.3600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1019 PWs) bands (ev): -52.9953 -52.9953 -25.0937 -25.0937 -24.1969 -24.1969 -23.9341 -23.9341 15.0912 15.0912 16.4410 16.4410 16.7257 16.7257 18.4325 18.4325 19.1894 19.1894 22.0455 22.0455 31.3698 31.3698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.4082 ( 1018 PWs) bands (ev): -52.9567 -52.9567 -25.1608 -25.1608 -24.2598 -24.2598 -24.0333 -24.0333 15.0897 15.0897 15.6662 15.6662 17.3430 17.3430 19.0970 19.0970 20.4115 20.4115 24.2811 24.2811 28.0652 28.0652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3062 ( 1021 PWs) bands (ev): -52.9485 -52.9485 -25.1665 -25.1665 -24.2646 -24.2646 -24.0808 -24.0808 15.1564 15.1564 15.9319 15.9319 16.9677 16.9677 19.1024 19.1024 20.5721 20.5721 26.0089 26.0089 28.0007 28.0007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1036 PWs) bands (ev): -52.9508 -52.9508 -25.1688 -25.1688 -24.2614 -24.2614 -24.1056 -24.1056 15.1544 15.1544 16.4397 16.4397 16.4407 16.4407 18.9849 18.9849 20.7085 20.7085 27.5606 27.5606 27.6505 27.6505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.0680 ( 1016 PWs) bands (ev): -52.9624 -52.9624 -25.1579 -25.1579 -24.2598 -24.2598 -23.9972 -23.9972 15.3077 15.3077 15.8883 15.8883 17.2566 17.2566 18.5939 18.5939 20.2339 20.2339 24.3038 24.3038 26.9522 26.9522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.1701 ( 1018 PWs) bands (ev): -52.9689 -52.9689 -25.1559 -25.1559 -24.2452 -24.2452 -23.9784 -23.9784 15.1996 15.1996 16.0672 16.0672 17.2236 17.2236 18.4058 18.4058 20.3159 20.3159 23.5498 23.5498 27.1693 27.1693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.2722 ( 1017 PWs) bands (ev): -52.9719 -52.9719 -25.1467 -25.1467 -24.2412 -24.2412 -23.9713 -23.9713 15.2723 15.2723 16.1864 16.1864 17.0616 17.0616 18.3740 18.3740 20.0578 20.0578 23.2796 23.2796 27.7933 27.7933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.3742 ( 1009 PWs) bands (ev): -52.9691 -52.9691 -25.1363 -25.1363 -24.2460 -24.2460 -23.9760 -23.9760 15.4820 15.4820 16.1803 16.1803 16.8361 16.8361 18.5051 18.5051 19.7279 19.7279 23.3577 23.3577 28.7254 28.7254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.4763 ( 1016 PWs) bands (ev): -52.9686 -52.9686 -25.1358 -25.1358 -24.2474 -24.2474 -23.9967 -23.9967 15.6815 15.6815 16.0967 16.0967 16.4958 16.4958 18.7512 18.7512 19.7516 19.7516 23.5148 23.5148 29.5767 29.5767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.5784 ( 1022 PWs) bands (ev): -52.9649 -52.9649 -25.1469 -25.1469 -24.2475 -24.2475 -24.0208 -24.0208 15.4045 15.4045 15.9769 15.9769 16.6926 16.6926 18.9415 18.9415 20.1333 20.1333 23.7505 23.7505 28.9598 28.9598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.5443 ( 1018 PWs) bands (ev): -52.9567 -52.9567 -25.1608 -25.1608 -24.2598 -24.2598 -24.0333 -24.0333 15.0897 15.0897 15.6662 15.6662 17.3430 17.3430 19.0970 19.0970 20.4115 20.4115 24.2811 24.2811 28.0652 28.0652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.4423 ( 1017 PWs) bands (ev): -52.9506 -52.9506 -25.1697 -25.1697 -24.2759 -24.2759 -24.0428 -24.0428 14.9444 14.9444 15.5133 15.5133 17.7432 17.7432 19.2965 19.2965 20.3459 20.3459 25.2087 25.2087 27.4295 27.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.3402 ( 1016 PWs) bands (ev): -52.9467 -52.9467 -25.1708 -25.1708 -24.2762 -24.2762 -24.0623 -24.0623 14.9911 14.9911 15.5934 15.5934 17.5615 17.5615 19.3075 19.3075 20.4294 20.4294 26.0499 26.0499 27.3303 27.3303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.2381 ( 1021 PWs) bands (ev): -52.9485 -52.9485 -25.1665 -25.1665 -24.2646 -24.2646 -24.0808 -24.0808 15.1564 15.1564 15.9319 15.9319 16.9677 16.9677 19.1024 19.1024 20.5721 20.5721 26.0089 26.0089 28.0007 28.0007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.1361 ( 1023 PWs) bands (ev): -52.9526 -52.9526 -25.1604 -25.1604 -24.2643 -24.2643 -24.0682 -24.0682 15.3712 15.3712 16.2646 16.2646 16.4689 16.4689 18.9827 18.9827 20.4005 20.4005 25.6485 25.6485 28.1803 28.1803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.0340 ( 1018 PWs) bands (ev): -52.9565 -52.9565 -25.1573 -25.1573 -24.2686 -24.2686 -24.0308 -24.0308 15.5375 15.5375 15.7763 15.7763 16.9764 16.9764 18.8671 18.8671 20.1656 20.1656 25.1361 25.1361 27.3383 27.3383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 1015 PWs) bands (ev): -52.9553 -52.9553 -25.1559 -25.1559 -24.2753 -24.2753 -24.0249 -24.0249 15.4784 15.4784 15.7577 15.7577 17.1217 17.1217 18.9638 18.9638 19.9712 19.9712 25.1136 25.1136 27.6247 27.6247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.1021 ( 1018 PWs) bands (ev): -52.9565 -52.9565 -25.1573 -25.1573 -24.2686 -24.2686 -24.0308 -24.0308 15.5375 15.5375 15.7763 15.7763 16.9764 16.9764 18.8671 18.8671 20.1656 20.1656 25.1361 25.1361 27.3383 27.3383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 1020 PWs) bands (ev): -52.9571 -52.9571 -25.1586 -25.1586 -24.2616 -24.2616 -24.0368 -24.0368 15.5998 15.5998 15.8144 15.8144 16.8196 16.8196 18.8006 18.8006 20.3177 20.3177 25.1672 25.1672 27.0923 27.0923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 17.9429 ev ! total energy = -171.25833983 Ry Harris-Foulkes estimate = -171.25833984 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -58.78437454 Ry hartree contribution = 36.49594823 Ry xc contribution = -19.74804489 Ry ewald contribution = -129.22177201 Ry smearing contrib. (-TS) = -0.00009662 Ry convergence has been achieved in 7 iterations Writing output data file Cr.save init_run : 0.88s CPU 0.96s WALL ( 1 calls) electrons : 21.80s CPU 27.43s WALL ( 1 calls) Called by init_run: wfcinit : 0.86s CPU 0.90s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 19.85s CPU 25.17s WALL ( 7 calls) sum_band : 1.93s CPU 2.01s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.00s CPU 0.01s WALL ( 8 calls) mix_rho : 0.01s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 2835 calls) cegterg : 19.22s CPU 19.95s WALL ( 1323 calls) Called by sum_band: Called by *egterg: h_psi : 10.96s CPU 11.23s WALL ( 4601 calls) g_psi : 0.02s CPU 0.02s WALL ( 3089 calls) cdiaghg : 7.77s CPU 8.01s WALL ( 4412 calls) cegterg:over : 0.42s CPU 0.48s WALL ( 3089 calls) cegterg:upda : 0.26s CPU 0.36s WALL ( 3089 calls) cegterg:last : 0.22s CPU 0.18s WALL ( 1323 calls) cdiaghg:chol : 0.38s CPU 0.46s WALL ( 4412 calls) cdiaghg:inve : 0.09s CPU 0.10s WALL ( 4412 calls) cdiaghg:para : 0.62s CPU 0.58s WALL ( 8824 calls) Called by h_psi: h_psi:vloc : 10.14s CPU 10.40s WALL ( 4601 calls) h_psi:vnl : 0.81s CPU 0.81s WALL ( 4601 calls) add_vuspsi : 0.41s CPU 0.44s WALL ( 4601 calls) General routines calbec : 0.40s CPU 0.36s WALL ( 4601 calls) fft : 0.01s CPU 0.01s WALL ( 132 calls) fftw : 11.46s CPU 11.80s WALL ( 365484 calls) Parallel routines fft_scatter : 6.36s CPU 6.49s WALL ( 365616 calls) PWSCF : 25.10s CPU 43.28s WALL This run was terminated on: 17:34:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=