Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:53:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 12 3 305 157 27 Max 19 13 4 309 167 32 Sum 649 433 139 11017 5817 1067 bravais-lattice index = 14 lattice parameter (alat) = 5.5588 a.u. unit-cell volume = 121.4553 (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 = 50.0000 Ry charge density cutoff = 307.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.558750 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 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= 116 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 2) = ( 0.0000000 0.0000000 0.1224745), wk = 0.0020000 k( 3) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0020000 k( 4) = ( 0.0000000 0.0000000 0.3674235), wk = 0.0020000 k( 5) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0020000 k( 6) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0010000 k( 7) = ( 0.0000000 0.1154701 -0.0408248), wk = 0.0060000 k( 8) = ( 0.0000000 0.1154701 0.0816497), wk = 0.0060000 k( 9) = ( 0.0000000 0.1154701 0.2041241), wk = 0.0060000 k( 10) = ( 0.0000000 0.1154701 0.3265986), wk = 0.0060000 k( 11) = ( 0.0000000 0.1154701 0.4490731), wk = 0.0060000 k( 12) = ( 0.0000000 0.1154701 -0.6531973), wk = 0.0060000 k( 13) = ( 0.0000000 0.1154701 -0.5307228), wk = 0.0060000 k( 14) = ( 0.0000000 0.1154701 -0.4082483), wk = 0.0060000 k( 15) = ( 0.0000000 0.1154701 -0.2857738), wk = 0.0060000 k( 16) = ( 0.0000000 0.1154701 -0.1632993), wk = 0.0060000 k( 17) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0060000 k( 18) = ( 0.0000000 0.2309401 0.0408248), wk = 0.0060000 k( 19) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0060000 k( 20) = ( 0.0000000 0.2309401 0.2857738), wk = 0.0060000 k( 21) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0060000 k( 22) = ( 0.0000000 0.2309401 -0.6940221), wk = 0.0060000 k( 23) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0060000 k( 24) = ( 0.0000000 0.2309401 -0.4490731), wk = 0.0060000 k( 25) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0060000 k( 26) = ( 0.0000000 0.2309401 -0.2041241), wk = 0.0060000 k( 27) = ( 0.0000000 0.3464102 -0.1224745), wk = 0.0060000 k( 28) = ( 0.0000000 0.3464102 0.0000000), wk = 0.0060000 k( 29) = ( 0.0000000 0.3464102 0.1224745), wk = 0.0060000 k( 30) = ( 0.0000000 0.3464102 0.2449490), wk = 0.0060000 k( 31) = ( 0.0000000 0.3464102 0.3674235), wk = 0.0060000 k( 32) = ( 0.0000000 0.3464102 -0.7348469), wk = 0.0060000 k( 33) = ( 0.0000000 0.3464102 -0.6123724), wk = 0.0060000 k( 34) = ( 0.0000000 0.3464102 -0.4898979), wk = 0.0060000 k( 35) = ( 0.0000000 0.3464102 -0.3674235), wk = 0.0060000 k( 36) = ( 0.0000000 0.3464102 -0.2449490), wk = 0.0060000 k( 37) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0060000 k( 38) = ( 0.0000000 0.4618802 -0.0408248), wk = 0.0060000 k( 39) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0060000 k( 40) = ( 0.0000000 0.4618802 0.2041241), wk = 0.0060000 k( 41) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0060000 k( 42) = ( 0.0000000 0.4618802 -0.7756718), wk = 0.0060000 k( 43) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0060000 k( 44) = ( 0.0000000 0.4618802 -0.5307228), wk = 0.0060000 k( 45) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0060000 k( 46) = ( 0.0000000 0.4618802 -0.2857738), wk = 0.0060000 k( 47) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0030000 k( 48) = ( 0.0000000 -0.5773503 0.3265986), wk = 0.0060000 k( 49) = ( 0.0000000 -0.5773503 0.4490731), wk = 0.0060000 k( 50) = ( 0.0000000 -0.5773503 0.5715476), wk = 0.0060000 k( 51) = ( 0.0000000 -0.5773503 0.6940221), wk = 0.0060000 k( 52) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0030000 k( 53) = ( 0.1000000 0.1732051 -0.1224745), wk = 0.0120000 k( 54) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0060000 k( 55) = ( 0.1000000 0.1732051 0.2449490), wk = 0.0120000 k( 56) = ( 0.1000000 0.1732051 0.3674235), wk = 0.0120000 k( 57) = ( 0.1000000 0.1732051 -0.7348469), wk = 0.0120000 k( 58) = ( 0.1000000 0.1732051 -0.6123724), wk = 0.0060000 k( 59) = ( 0.1000000 0.2886751 -0.1632993), wk = 0.0120000 k( 60) = ( 0.1000000 0.2886751 -0.0408248), wk = 0.0120000 k( 61) = ( 0.1000000 0.2886751 0.0816497), wk = 0.0120000 k( 62) = ( 0.1000000 0.2886751 0.2041241), wk = 0.0120000 k( 63) = ( 0.1000000 0.2886751 0.3265986), wk = 0.0120000 k( 64) = ( 0.1000000 0.2886751 -0.7756718), wk = 0.0120000 k( 65) = ( 0.1000000 0.2886751 -0.6531973), wk = 0.0120000 k( 66) = ( 0.1000000 0.2886751 -0.5307228), wk = 0.0120000 k( 67) = ( 0.1000000 0.2886751 -0.4082483), wk = 0.0120000 k( 68) = ( 0.1000000 0.2886751 -0.2857738), wk = 0.0120000 k( 69) = ( 0.1000000 0.4041452 -0.2041241), wk = 0.0120000 k( 70) = ( 0.1000000 0.4041452 -0.0816497), wk = 0.0120000 k( 71) = ( 0.1000000 0.4041452 0.0408248), wk = 0.0120000 k( 72) = ( 0.1000000 0.4041452 0.1632993), wk = 0.0120000 k( 73) = ( 0.1000000 0.4041452 0.2857738), wk = 0.0120000 k( 74) = ( 0.1000000 0.4041452 -0.8164966), wk = 0.0120000 k( 75) = ( 0.1000000 0.4041452 -0.6940221), wk = 0.0120000 k( 76) = ( 0.1000000 0.4041452 -0.5715476), wk = 0.0120000 k( 77) = ( 0.1000000 0.4041452 -0.4490731), wk = 0.0120000 k( 78) = ( 0.1000000 0.4041452 -0.3265986), wk = 0.0120000 k( 79) = ( 0.1000000 -0.6350853 0.1632993), wk = 0.0120000 k( 80) = ( 0.1000000 -0.6350853 0.2857738), wk = 0.0120000 k( 81) = ( 0.1000000 -0.6350853 0.4082483), wk = 0.0120000 k( 82) = ( 0.1000000 -0.6350853 0.5307228), wk = 0.0120000 k( 83) = ( 0.1000000 -0.6350853 0.6531973), wk = 0.0120000 k( 84) = ( 0.1000000 -0.6350853 -0.4490731), wk = 0.0120000 k( 85) = ( 0.1000000 -0.6350853 -0.3265986), wk = 0.0120000 k( 86) = ( 0.1000000 -0.6350853 -0.2041241), wk = 0.0120000 k( 87) = ( 0.1000000 -0.6350853 -0.0816497), wk = 0.0120000 k( 88) = ( 0.1000000 -0.6350853 0.0408248), wk = 0.0120000 k( 89) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0120000 k( 90) = ( 0.2000000 0.3464102 -0.1224745), wk = 0.0120000 k( 91) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0060000 k( 92) = ( 0.2000000 0.3464102 -0.8573214), wk = 0.0120000 k( 93) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0120000 k( 94) = ( 0.2000000 0.3464102 -0.6123724), wk = 0.0060000 k( 95) = ( 0.2000000 -0.6928203 0.1224745), wk = 0.0120000 k( 96) = ( 0.2000000 -0.6928203 0.2449490), wk = 0.0120000 k( 97) = ( 0.2000000 -0.6928203 0.3674235), wk = 0.0120000 k( 98) = ( 0.2000000 -0.6928203 0.4898979), wk = 0.0120000 k( 99) = ( 0.2000000 -0.6928203 0.6123724), wk = 0.0120000 k( 100) = ( 0.2000000 -0.6928203 -0.4898979), wk = 0.0120000 k( 101) = ( 0.2000000 -0.6928203 -0.3674235), wk = 0.0120000 k( 102) = ( 0.2000000 -0.6928203 -0.2449490), wk = 0.0120000 k( 103) = ( 0.2000000 -0.6928203 -0.1224745), wk = 0.0120000 k( 104) = ( 0.2000000 -0.6928203 0.0000000), wk = 0.0120000 k( 105) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0120000 k( 106) = ( 0.2000000 -0.5773503 0.2041241), wk = 0.0060000 k( 107) = ( 0.2000000 -0.5773503 0.4490731), wk = 0.0120000 k( 108) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0120000 k( 109) = ( 0.2000000 -0.5773503 -0.5307228), wk = 0.0120000 k( 110) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0060000 k( 111) = ( 0.3000000 -0.6350853 0.0408248), wk = 0.0120000 k( 112) = ( 0.3000000 -0.6350853 0.1632993), wk = 0.0120000 k( 113) = ( 0.3000000 -0.6350853 0.2857738), wk = 0.0120000 k( 114) = ( 0.3000000 -0.6350853 0.4082483), wk = 0.0060000 k( 115) = ( 0.3000000 -0.6350853 -0.3265986), wk = 0.0120000 k( 116) = ( 0.3000000 -0.6350853 -0.2041241), wk = 0.0060000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0020000 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0020000 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0020000 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0020000 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0010000 k( 7) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0060000 k( 8) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0060000 k( 9) = ( 0.0000000 0.1000000 0.2000000), wk = 0.0060000 k( 10) = ( 0.0000000 0.1000000 0.3000000), wk = 0.0060000 k( 11) = ( 0.0000000 0.1000000 0.4000000), wk = 0.0060000 k( 12) = ( 0.0000000 0.1000000 -0.5000000), wk = 0.0060000 k( 13) = ( 0.0000000 0.1000000 -0.4000000), wk = 0.0060000 k( 14) = ( 0.0000000 0.1000000 -0.3000000), wk = 0.0060000 k( 15) = ( 0.0000000 0.1000000 -0.2000000), wk = 0.0060000 k( 16) = ( 0.0000000 0.1000000 -0.1000000), wk = 0.0060000 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0060000 k( 18) = ( 0.0000000 0.2000000 0.1000000), wk = 0.0060000 k( 19) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0060000 k( 20) = ( 0.0000000 0.2000000 0.3000000), wk = 0.0060000 k( 21) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0060000 k( 22) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0060000 k( 23) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0060000 k( 24) = ( 0.0000000 0.2000000 -0.3000000), wk = 0.0060000 k( 25) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0060000 k( 26) = ( 0.0000000 0.2000000 -0.1000000), wk = 0.0060000 k( 27) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0060000 k( 28) = ( 0.0000000 0.3000000 0.1000000), wk = 0.0060000 k( 29) = ( 0.0000000 0.3000000 0.2000000), wk = 0.0060000 k( 30) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0060000 k( 31) = ( 0.0000000 0.3000000 0.4000000), wk = 0.0060000 k( 32) = ( 0.0000000 0.3000000 -0.5000000), wk = 0.0060000 k( 33) = ( 0.0000000 0.3000000 -0.4000000), wk = 0.0060000 k( 34) = ( 0.0000000 0.3000000 -0.3000000), wk = 0.0060000 k( 35) = ( 0.0000000 0.3000000 -0.2000000), wk = 0.0060000 k( 36) = ( 0.0000000 0.3000000 -0.1000000), wk = 0.0060000 k( 37) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0060000 k( 38) = ( 0.0000000 0.4000000 0.1000000), wk = 0.0060000 k( 39) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0060000 k( 40) = ( 0.0000000 0.4000000 0.3000000), wk = 0.0060000 k( 41) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0060000 k( 42) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0060000 k( 43) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0060000 k( 44) = ( 0.0000000 0.4000000 -0.3000000), wk = 0.0060000 k( 45) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0060000 k( 46) = ( 0.0000000 0.4000000 -0.1000000), wk = 0.0060000 k( 47) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0030000 k( 48) = ( 0.0000000 -0.5000000 0.1000000), wk = 0.0060000 k( 49) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0060000 k( 50) = ( 0.0000000 -0.5000000 0.3000000), wk = 0.0060000 k( 51) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0060000 k( 52) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0030000 k( 53) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0120000 k( 54) = ( 0.1000000 0.2000000 0.1000000), wk = 0.0060000 k( 55) = ( 0.1000000 0.2000000 0.3000000), wk = 0.0120000 k( 56) = ( 0.1000000 0.2000000 0.4000000), wk = 0.0120000 k( 57) = ( 0.1000000 0.2000000 -0.5000000), wk = 0.0120000 k( 58) = ( 0.1000000 0.2000000 -0.4000000), wk = 0.0060000 k( 59) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0120000 k( 60) = ( 0.1000000 0.3000000 0.1000000), wk = 0.0120000 k( 61) = ( 0.1000000 0.3000000 0.2000000), wk = 0.0120000 k( 62) = ( 0.1000000 0.3000000 0.3000000), wk = 0.0120000 k( 63) = ( 0.1000000 0.3000000 0.4000000), wk = 0.0120000 k( 64) = ( 0.1000000 0.3000000 -0.5000000), wk = 0.0120000 k( 65) = ( 0.1000000 0.3000000 -0.4000000), wk = 0.0120000 k( 66) = ( 0.1000000 0.3000000 -0.3000000), wk = 0.0120000 k( 67) = ( 0.1000000 0.3000000 -0.2000000), wk = 0.0120000 k( 68) = ( 0.1000000 0.3000000 -0.1000000), wk = 0.0120000 k( 69) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0120000 k( 70) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0120000 k( 71) = ( 0.1000000 0.4000000 0.2000000), wk = 0.0120000 k( 72) = ( 0.1000000 0.4000000 0.3000000), wk = 0.0120000 k( 73) = ( 0.1000000 0.4000000 0.4000000), wk = 0.0120000 k( 74) = ( 0.1000000 0.4000000 -0.5000000), wk = 0.0120000 k( 75) = ( 0.1000000 0.4000000 -0.4000000), wk = 0.0120000 k( 76) = ( 0.1000000 0.4000000 -0.3000000), wk = 0.0120000 k( 77) = ( 0.1000000 0.4000000 -0.2000000), wk = 0.0120000 k( 78) = ( 0.1000000 0.4000000 -0.1000000), wk = 0.0120000 k( 79) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0120000 k( 80) = ( 0.1000000 -0.5000000 0.1000000), wk = 0.0120000 k( 81) = ( 0.1000000 -0.5000000 0.2000000), wk = 0.0120000 k( 82) = ( 0.1000000 -0.5000000 0.3000000), wk = 0.0120000 k( 83) = ( 0.1000000 -0.5000000 0.4000000), wk = 0.0120000 k( 84) = ( 0.1000000 -0.5000000 -0.5000000), wk = 0.0120000 k( 85) = ( 0.1000000 -0.5000000 -0.4000000), wk = 0.0120000 k( 86) = ( 0.1000000 -0.5000000 -0.3000000), wk = 0.0120000 k( 87) = ( 0.1000000 -0.5000000 -0.2000000), wk = 0.0120000 k( 88) = ( 0.1000000 -0.5000000 -0.1000000), wk = 0.0120000 k( 89) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0120000 k( 90) = ( 0.2000000 0.4000000 0.1000000), wk = 0.0120000 k( 91) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0060000 k( 92) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0120000 k( 93) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0120000 k( 94) = ( 0.2000000 0.4000000 -0.3000000), wk = 0.0060000 k( 95) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0120000 k( 96) = ( 0.2000000 -0.5000000 0.1000000), wk = 0.0120000 k( 97) = ( 0.2000000 -0.5000000 0.2000000), wk = 0.0120000 k( 98) = ( 0.2000000 -0.5000000 0.3000000), wk = 0.0120000 k( 99) = ( 0.2000000 -0.5000000 0.4000000), wk = 0.0120000 k( 100) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0120000 k( 101) = ( 0.2000000 -0.5000000 -0.4000000), wk = 0.0120000 k( 102) = ( 0.2000000 -0.5000000 -0.3000000), wk = 0.0120000 k( 103) = ( 0.2000000 -0.5000000 -0.2000000), wk = 0.0120000 k( 104) = ( 0.2000000 -0.5000000 -0.1000000), wk = 0.0120000 k( 105) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0120000 k( 106) = ( 0.2000000 -0.4000000 0.1000000), wk = 0.0060000 k( 107) = ( 0.2000000 -0.4000000 0.3000000), wk = 0.0120000 k( 108) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0120000 k( 109) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0120000 k( 110) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0060000 k( 111) = ( 0.3000000 -0.4000000 0.0000000), wk = 0.0120000 k( 112) = ( 0.3000000 -0.4000000 0.1000000), wk = 0.0120000 k( 113) = ( 0.3000000 -0.4000000 0.2000000), wk = 0.0120000 k( 114) = ( 0.3000000 -0.4000000 0.3000000), wk = 0.0060000 k( 115) = ( 0.3000000 -0.4000000 -0.3000000), wk = 0.0120000 k( 116) = ( 0.3000000 -0.4000000 -0.2000000), wk = 0.0060000 Dense grid: 11017 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 5817 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 48, 22) NL pseudopotentials 0.01 Mb ( 24, 34) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 306) G-vector shells 0.00 Mb ( 121) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 48, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.02 Mb ( 34, 2, 22) Arrays for rho mixing 0.12 Mb ( 1024, 8) Initial potential from superposition of free atoms starting charge 13.99910, renormalised to 14.00000 Starting wfc are 20 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.7 secs per-process dynamical memory: 12.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.12E-04, avg # of iterations = 1.1 total cpu time spent up to now is 5.5 secs total energy = -139.51052571 Ry Harris-Foulkes estimate = -139.53903351 Ry estimated scf accuracy < 0.04400866 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-04, avg # of iterations = 2.1 total cpu time spent up to now is 7.6 secs total energy = -139.52207731 Ry Harris-Foulkes estimate = -139.52781974 Ry estimated scf accuracy < 0.00942625 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-05, avg # of iterations = 2.1 total cpu time spent up to now is 9.5 secs total energy = -139.52422391 Ry Harris-Foulkes estimate = -139.52424589 Ry estimated scf accuracy < 0.00013245 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-07, avg # of iterations = 2.3 total cpu time spent up to now is 11.6 secs total energy = -139.52424292 Ry Harris-Foulkes estimate = -139.52424334 Ry estimated scf accuracy < 0.00000145 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.2 total cpu time spent up to now is 14.0 secs total energy = -139.52424305 Ry Harris-Foulkes estimate = -139.52424319 Ry estimated scf accuracy < 0.00000041 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-09, avg # of iterations = 1.6 total cpu time spent up to now is 15.6 secs total energy = -139.52424308 Ry Harris-Foulkes estimate = -139.52424309 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-10, avg # of iterations = 1.1 total cpu time spent up to now is 17.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 725 PWs) bands (ev): -43.0560 -43.0560 -18.3773 -18.3773 -15.8027 -15.8027 -15.8027 -15.8027 11.3541 11.3541 17.0965 17.0965 17.0965 17.0965 17.2342 17.2342 19.4025 19.4025 19.4025 19.4025 30.8205 30.8205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1225 ( 728 PWs) bands (ev): -43.0431 -43.0431 -18.4100 -18.4100 -15.8698 -15.8698 -15.8150 -15.8150 11.7066 11.7066 16.9189 16.9189 17.2345 17.2345 17.3556 17.3556 19.2882 19.2882 19.3145 19.3145 31.4461 31.4461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2449 ( 718 PWs) bands (ev): -43.0085 -43.0085 -18.4989 -18.4989 -16.0372 -16.0372 -15.8467 -15.8467 12.6114 12.6114 16.5632 16.5632 17.4266 17.4266 17.5974 17.5974 19.2490 19.2490 19.3428 19.3428 31.8282 31.8282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674 ( 736 PWs) bands (ev): -42.9667 -42.9667 -18.6166 -18.6166 -16.2296 -16.2296 -15.8859 -15.8859 13.4634 13.4634 16.8079 16.8079 17.2903 17.2903 17.4656 17.4656 19.8356 19.8356 19.9463 19.9463 29.9862 29.9862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4899 ( 739 PWs) bands (ev): -42.9321 -42.9321 -18.7176 -18.7176 -16.3731 -16.3731 -15.9173 -15.9173 13.6677 13.6677 17.0329 17.0329 17.1920 17.1920 18.0533 18.0533 20.6781 20.6781 20.7807 20.7807 28.2101 28.2101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -42.9178 -42.9178 -18.7572 -18.7572 -16.4249 -16.4249 -15.9288 -15.9288 13.6472 13.6472 16.9232 16.9232 17.0767 17.0767 18.9039 18.9039 21.0736 21.0736 21.1745 21.1745 27.1995 27.1995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.0408 ( 728 PWs) bands (ev): -43.0431 -43.0431 -18.4100 -18.4100 -15.8698 -15.8698 -15.8150 -15.8150 11.7066 11.7066 16.9189 16.9189 17.2345 17.2345 17.3556 17.3556 19.2882 19.2882 19.3145 19.3145 31.4461 31.4461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155 0.0816 ( 721 PWs) bands (ev): -43.0385 -43.0385 -18.4203 -18.4203 -15.8752 -15.8752 -15.8359 -15.8359 11.8240 11.8240 16.7408 16.7408 17.3638 17.3638 17.4696 17.4696 18.9594 18.9594 19.5423 19.5423 31.6760 31.6760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155 0.2041 ( 725 PWs) bands (ev): -43.0115 -43.0115 -18.4893 -18.4893 -16.0038 -16.0038 -15.8673 -15.8673 12.5575 12.5575 16.3415 16.3415 17.5888 17.5888 17.7584 17.7584 18.7104 18.7104 19.6879 19.6879 32.7631 32.7632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4577 0.4577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.3266 ( 723 PWs) bands (ev): -42.9716 -42.9716 -18.5951 -18.5951 -16.1848 -16.1848 -15.9079 -15.9079 13.5151 13.5151 16.2221 16.2221 17.2944 17.2944 17.7585 17.7585 19.4115 19.4115 20.1738 20.1738 30.9746 30.9746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4564 0.4564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.4491 ( 730 PWs) bands (ev): -42.9346 -42.9346 -18.6994 -18.6994 -16.3415 -16.3415 -15.9465 -15.9465 13.9277 13.9277 16.7746 16.7746 17.1294 17.1294 17.5091 17.5091 20.6954 20.6954 20.8973 20.8973 28.9041 28.9041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.6532 ( 726 PWs) bands (ev): -42.9139 -42.9139 -18.7584 -18.7584 -16.4224 -16.4224 -15.9675 -15.9675 13.9325 13.9325 16.6346 16.6346 17.2918 17.2918 18.0965 18.0965 21.1460 21.1460 21.9304 21.9304 27.1767 27.1767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.5307 ( 732 PWs) bands (ev): -42.9186 -42.9186 -18.7456 -18.7456 -16.4059 -16.4059 -15.9627 -15.9627 13.9577 13.9577 16.7272 16.7272 17.2879 17.2879 17.9049 17.9049 20.6185 20.6185 21.9968 21.9968 27.6503 27.6503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.4082 ( 739 PWs) bands (ev): -42.9465 -42.9465 -18.6671 -18.6671 -16.2965 -16.2965 -15.9330 -15.9330 13.9056 13.9056 16.7711 16.7711 17.0516 17.0516 17.5143 17.5143 19.6244 19.6244 21.1428 21.1428 29.6519 29.6519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.2858 ( 730 PWs) bands (ev): -42.9861 -42.9861 -18.5576 -18.5576 -16.1268 -16.1268 -15.8885 -15.8885 13.2355 13.2355 16.2869 16.2869 17.4127 17.4127 17.7872 17.7872 18.7977 18.7977 20.1533 20.1533 31.5304 31.5304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0924 0.0924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.1633 ( 715 PWs) bands (ev): -43.0225 -43.0225 -18.4606 -18.4606 -15.9604 -15.9604 -15.8434 -15.8434 12.2558 12.2558 16.5906 16.5906 17.4409 17.4409 17.5835 17.5835 18.8838 18.8838 19.5521 19.5521 32.3537 32.3537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.0816 ( 718 PWs) bands (ev): -43.0085 -43.0085 -18.4989 -18.4989 -16.0372 -16.0372 -15.8467 -15.8467 12.6114 12.6114 16.5632 16.5632 17.4266 17.4266 17.5974 17.5974 19.2490 19.2490 19.3428 19.3428 31.8282 31.8282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309 0.0408 ( 725 PWs) bands (ev): -43.0115 -43.0115 -18.4893 -18.4893 -16.0038 -16.0038 -15.8673 -15.8673 12.5575 12.5575 16.3415 16.3415 17.5888 17.5888 17.7584 17.7584 18.7104 18.7104 19.6879 19.6879 32.7631 32.7632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4577 0.4577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 721 PWs) bands (ev): -42.9930 -42.9930 -18.5333 -18.5333 -16.0572 -16.0572 -15.9222 -15.9222 13.0171 13.0171 15.8529 15.8529 17.9612 17.9612 18.2333 18.2333 18.2704 18.2704 19.9270 19.9270 33.8531 33.8531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2858 ( 722 PWs) bands (ev): -42.9603 -42.9603 -18.6161 -18.6161 -16.1912 -16.1912 -15.9718 -15.9718 13.7748 13.7748 15.4802 15.4802 17.3984 17.3984 18.5385 18.5385 19.2944 19.2944 20.3374 20.3374 32.4456 32.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309 0.4082 ( 725 PWs) bands (ev): -42.9258 -42.9258 -18.7061 -18.7061 -16.3287 -16.3287 -16.0218 -16.0218 14.3195 14.3195 15.6111 15.6111 16.9475 16.9475 18.3871 18.3871 20.9402 20.9402 21.0664 21.0664 29.8444 29.8444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.6940 ( 720 PWs) bands (ev): -42.9024 -42.9024 -18.7668 -18.7668 -16.4169 -16.4169 -16.0572 -16.0572 14.4741 14.4741 15.8709 15.8709 17.1234 17.1234 18.1131 18.1131 21.2156 21.2156 23.0255 23.0255 27.2841 27.2841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.5715 ( 721 PWs) bands (ev): -42.8996 -42.8996 -18.7740 -18.7740 -16.4301 -16.4301 -16.0606 -16.0606 14.6462 14.6462 15.9719 15.9719 17.2329 17.2329 17.9589 17.9589 20.6177 20.6177 23.7182 23.7182 27.0884 27.0884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.4491 ( 730 PWs) bands (ev): -42.9187 -42.9187 -18.7262 -18.7262 -16.3664 -16.3664 -16.0257 -16.0257 14.7832 14.7832 16.3454 16.3454 16.4600 16.4600 18.0159 18.0159 19.5548 19.5548 22.7410 22.7410 29.3109 29.3109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.3266 ( 728 PWs) bands (ev): -42.9516 -42.9516 -18.6435 -18.6435 -16.2501 -16.2501 -15.9608 -15.9608 14.2484 14.2484 15.9898 15.9898 16.9451 16.9451 18.2488 18.2488 18.5750 18.5750 21.4308 21.4308 31.0945 31.0945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.2041 ( 730 PWs) bands (ev): -42.9861 -42.9861 -18.5576 -18.5576 -16.1268 -16.1268 -15.8885 -15.8885 13.2355 13.2355 16.2869 16.2869 17.4127 17.4127 17.7872 17.7872 18.7977 18.7977 20.1533 20.1533 31.5304 31.5304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0924 0.0924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.1225 ( 736 PWs) bands (ev): -42.9667 -42.9667 -18.6166 -18.6166 -16.2296 -16.2296 -15.8859 -15.8859 13.4634 13.4634 16.8079 16.8079 17.2903 17.2903 17.4656 17.4656 19.8356 19.8356 19.9463 19.9463 29.9862 29.9862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464 0.0000 ( 723 PWs) bands (ev): -42.9716 -42.9716 -18.5951 -18.5951 -16.1848 -16.1848 -15.9079 -15.9079 13.5151 13.5151 16.2221 16.2221 17.2944 17.2944 17.7585 17.7585 19.4115 19.4115 20.1738 20.1738 30.9746 30.9746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4564 0.4564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.1225 ( 722 PWs) bands (ev): -42.9603 -42.9603 -18.6161 -18.6161 -16.1912 -16.1912 -15.9718 -15.9718 13.7748 13.7748 15.4802 15.4802 17.3984 17.3984 18.5385 18.5385 19.2944 19.2944 20.3374 20.3374 32.4456 32.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464 0.2449 ( 721 PWs) bands (ev): -42.9364 -42.9364 -18.6731 -18.6731 -16.2675 -16.2675 -16.0276 -16.0276 13.9217 13.9217 14.9450 14.9450 18.0218 18.0218 19.4027 19.4027 19.5123 19.5123 20.4457 20.4457 32.9607 32.9608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464 0.3674 ( 724 PWs) bands (ev): -42.9091 -42.9091 -18.7408 -18.7408 -16.3634 -16.3634 -16.0806 -16.0806 14.0675 14.0675 14.7356 14.7356 18.0748 18.0748 19.6306 19.6306 20.9350 20.9350 21.0743 21.0743 30.6704 30.6704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.7348 ( 722 PWs) bands (ev): -42.8885 -42.8885 -18.7892 -18.7892 -16.4270 -16.4270 -16.1322 -16.1322 14.2755 14.2755 14.9846 14.9846 17.7188 17.7188 19.3268 19.3268 21.3124 21.3124 23.4503 23.4503 27.8014 27.8014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9395 0.9395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.6124 ( 721 PWs) bands (ev): -42.8829 -42.8829 -18.8007 -18.8007 -16.4443 -16.4443 -16.1521 -16.1521 14.6637 14.6637 15.4507 15.4507 17.2001 17.2001 18.9737 18.9737 20.7759 20.7759 25.2193 25.2193 26.6724 26.6724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.4899 ( 722 PWs) bands (ev): -42.8944 -42.8944 -18.7757 -18.7757 -16.4207 -16.4207 -16.1134 -16.1134 15.2108 15.2108 15.8253 15.8253 16.4717 16.4717 18.5875 18.5875 19.9489 19.9489 24.0586 24.0586 29.3521 29.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.3674 ( 730 PWs) bands (ev): -42.9187 -42.9187 -18.7262 -18.7262 -16.3664 -16.3664 -16.0257 -16.0257 14.7832 14.7832 16.3454 16.3454 16.4600 16.4600 18.0159 18.0159 19.5548 19.5548 22.7410 22.7410 29.3109 29.3109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.2449 ( 739 PWs) bands (ev): -42.9465 -42.9465 -18.6671 -18.6671 -16.2965 -16.2965 -15.9330 -15.9330 13.9056 13.9056 16.7711 16.7711 17.0516 17.0516 17.5143 17.5143 19.6244 19.6244 21.1428 21.1428 29.6519 29.6519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.1633 ( 739 PWs) bands (ev): -42.9321 -42.9321 -18.7176 -18.7176 -16.3731 -16.3731 -15.9173 -15.9173 13.6677 13.6677 17.0329 17.0329 17.1920 17.1920 18.0533 18.0533 20.6781 20.6781 20.7807 20.7807 28.2101 28.2101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.0408 ( 730 PWs) bands (ev): -42.9346 -42.9346 -18.6994 -18.6994 -16.3415 -16.3415 -15.9465 -15.9465 13.9277 13.9277 16.7746 16.7746 17.1294 17.1294 17.5091 17.5091 20.6954 20.6954 20.8973 20.8973 28.9041 28.9041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619 0.0816 ( 725 PWs) bands (ev): -42.9258 -42.9258 -18.7061 -18.7061 -16.3287 -16.3287 -16.0218 -16.0218 14.3195 14.3195 15.6111 15.6111 16.9475 16.9475 18.3871 18.3871 20.9402 20.9402 21.0664 21.0664 29.8444 29.8444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619 0.2041 ( 724 PWs) bands (ev): -42.9091 -42.9091 -18.7408 -18.7408 -16.3634 -16.3634 -16.0806 -16.0806 14.0675 14.0675 14.7356 14.7356 18.0748 18.0748 19.6306 19.6306 20.9350 20.9350 21.0743 21.0743 30.6704 30.6704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619 0.3266 ( 729 PWs) bands (ev): -42.8908 -42.8908 -18.7862 -18.7862 -16.4272 -16.4272 -16.1120 -16.1120 13.7007 13.7007 14.3142 14.3142 19.8072 19.8072 20.8031 20.8031 20.8249 20.8249 20.9988 20.9988 30.3258 30.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.7757 ( 726 PWs) bands (ev): -42.8774 -42.8774 -18.8167 -18.8167 -16.4644 -16.4644 -16.1484 -16.1484 13.7168 13.7168 14.3185 14.3185 19.4431 19.4431 20.5784 20.5784 21.4399 21.4399 22.8526 22.8526 28.6615 28.6615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 728 PWs) bands (ev): -42.8746 -42.8746 -18.8195 -18.8195 -16.4610 -16.4610 -16.1784 -16.1784 14.0889 14.0889 14.7800 14.7800 18.3114 18.3114 19.9764 19.9764 21.1428 21.1428 25.2195 25.2195 26.7434 26.7434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.5307 ( 721 PWs) bands (ev): -42.8829 -42.8829 -18.8007 -18.8007 -16.4443 -16.4443 -16.1521 -16.1521 14.6637 14.6637 15.4507 15.4507 17.2001 17.2001 18.9737 18.9737 20.7759 20.7759 25.2193 25.2193 26.6724 26.6724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.4082 ( 721 PWs) bands (ev): -42.8996 -42.8996 -18.7740 -18.7740 -16.4301 -16.4301 -16.0606 -16.0606 14.6462 14.6462 15.9719 15.9719 17.2329 17.2329 17.9589 17.9589 20.6177 20.6177 23.7182 23.7182 27.0884 27.0884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.2858 ( 732 PWs) bands (ev): -42.9186 -42.9186 -18.7456 -18.7456 -16.4059 -16.4059 -15.9627 -15.9627 13.9577 13.9577 16.7272 16.7272 17.2879 17.2879 17.9049 17.9049 20.6185 20.6185 21.9968 21.9968 27.6503 27.6503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 718 PWs) bands (ev): -42.9178 -42.9178 -18.7572 -18.7572 -16.4249 -16.4249 -15.9288 -15.9288 13.6472 13.6472 16.9232 16.9232 17.0767 17.0767 18.9039 18.9039 21.0736 21.0736 21.1745 21.1745 27.1995 27.1995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3266 ( 726 PWs) bands (ev): -42.9139 -42.9139 -18.7584 -18.7584 -16.4224 -16.4224 -15.9675 -15.9675 13.9325 13.9325 16.6346 16.6346 17.2918 17.2918 18.0965 18.0965 21.1460 21.1460 21.9304 21.9304 27.1767 27.1767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4491 ( 720 PWs) bands (ev): -42.9024 -42.9024 -18.7668 -18.7668 -16.4169 -16.4169 -16.0572 -16.0572 14.4741 14.4741 15.8709 15.8709 17.1234 17.1234 18.1131 18.1131 21.2156 21.2156 23.0255 23.0255 27.2841 27.2841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5715 ( 722 PWs) bands (ev): -42.8885 -42.8885 -18.7892 -18.7892 -16.4270 -16.4270 -16.1322 -16.1322 14.2755 14.2755 14.9846 14.9846 17.7188 17.7188 19.3268 19.3268 21.3124 21.3124 23.4503 23.4503 27.8014 27.8014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9395 0.9395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6940 ( 726 PWs) bands (ev): -42.8774 -42.8774 -18.8167 -18.8167 -16.4644 -16.4644 -16.1484 -16.1484 13.7168 13.7168 14.3185 14.3185 19.4431 19.4431 20.5784 20.5784 21.4399 21.4399 22.8526 22.8526 28.6615 28.6615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 740 PWs) bands (ev): -42.8737 -42.8737 -18.8295 -18.8295 -16.4859 -16.4859 -16.1442 -16.1442 13.4754 13.4754 14.0918 14.0918 21.0679 21.0679 21.1021 21.1021 21.5435 21.5435 21.6903 21.6903 29.1288 29.1294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.1732-0.1225 ( 725 PWs) bands (ev): -43.0115 -43.0115 -18.4893 -18.4893 -16.0038 -16.0038 -15.8673 -15.8673 12.5575 12.5575 16.3415 16.3415 17.5888 17.5888 17.7584 17.7584 18.7104 18.7104 19.6879 19.6879 32.7631 32.7631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4577 0.4577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 715 PWs) bands (ev): -43.0225 -43.0225 -18.4606 -18.4606 -15.9604 -15.9604 -15.8434 -15.8434 12.2558 12.2558 16.5906 16.5906 17.4409 17.4409 17.5835 17.5835 18.8838 18.8838 19.5521 19.5521 32.3537 32.3537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.1732 0.2449 ( 723 PWs) bands (ev): -42.9815 -42.9815 -18.5650 -18.5650 -16.1240 -16.1240 -15.9189 -15.9189 13.3692 13.3692 15.9390 15.9390 17.3986 17.3986 18.2385 18.2385 18.6194 18.6194 20.2353 20.2353 32.3232 32.3232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.3674 ( 722 PWs) bands (ev): -42.9443 -42.9443 -18.6614 -18.6614 -16.2728 -16.2728 -15.9756 -15.9756 14.2397 14.2397 15.9183 15.9183 16.8281 16.8281 18.2051 18.2051 19.3999 19.3999 21.3199 21.3199 30.6938 30.6938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.7348 ( 729 PWs) bands (ev): -42.9143 -42.9143 -18.7418 -18.7418 -16.3890 -16.3890 -16.0203 -16.0203 14.4546 14.4546 16.2273 16.2273 16.8943 16.8943 17.9263 17.9263 20.4851 20.4851 22.5433 22.5433 28.2549 28.2549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.6124 ( 726 PWs) bands (ev): -42.9025 -42.9025 -18.7730 -18.7730 -16.4321 -16.4321 -16.0371 -16.0371 14.4395 14.4395 16.0763 16.0763 17.4634 17.4634 17.7807 17.7807 20.9322 20.9322 23.3829 23.3829 26.7808 26.7808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1410 0.1410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.1633 ( 723 PWs) bands (ev): -42.9716 -42.9716 -18.5951 -18.5951 -16.1848 -16.1848 -15.9079 -15.9079 13.5151 13.5151 16.2221 16.2221 17.2944 17.2944 17.7585 17.7585 19.4115 19.4115 20.1738 20.1738 30.9746 30.9746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4564 0.4564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0408 ( 730 PWs) bands (ev): -42.9861 -42.9861 -18.5576 -18.5576 -16.1268 -16.1268 -15.8885 -15.8885 13.2355 13.2355 16.2869 16.2869 17.4127 17.4127 17.7872 17.7872 18.7977 18.7977 20.1533 20.1533 31.5304 31.5304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0924 0.0924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.0816 ( 723 PWs) bands (ev): -42.9815 -42.9815 -18.5650 -18.5650 -16.1240 -16.1240 -15.9189 -15.9189 13.3692 13.3692 15.9390 15.9390 17.3986 17.3986 18.2385 18.2385 18.6194 18.6194 20.2353 20.2353 32.3232 32.3232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.2041 ( 722 PWs) bands (ev): -42.9603 -42.9603 -18.6161 -18.6161 -16.1912 -16.1912 -15.9718 -15.9718 13.7748 13.7748 15.4802 15.4802 17.3984 17.3984 18.5385 18.5385 19.2944 19.2944 20.3374 20.3374 32.4456 32.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.3266 ( 722 PWs) bands (ev): -42.9302 -42.9302 -18.6902 -18.6902 -16.2963 -16.2963 -16.0335 -16.0335 14.3028 14.3028 15.1768 15.1768 17.1309 17.1309 19.3926 19.3926 19.4816 19.4816 21.2824 21.2824 31.5474 31.5474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.7757 ( 725 PWs) bands (ev): -42.9028 -42.9028 -18.7571 -18.7571 -16.3875 -16.3875 -16.0952 -16.0952 14.6431 14.6431 15.3320 15.3320 16.8212 16.8212 19.0753 19.0753 20.6004 20.6004 22.8390 22.8390 29.0537 29.0537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.6532 ( 725 PWs) bands (ev): -42.8884 -42.8884 -18.7910 -18.7910 -16.4331 -16.4331 -16.1312 -16.1312 14.8869 14.8869 15.5106 15.5106 16.8424 16.8424 18.6755 18.6755 20.9422 20.9422 24.7510 24.7510 26.6967 26.6967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.5307 ( 718 PWs) bands (ev): -42.8925 -42.8925 -18.7804 -18.7804 -16.4226 -16.4226 -16.1190 -16.1190 15.2779 15.2779 15.5459 15.5459 16.5136 16.5136 18.5782 18.5782 20.4235 20.4235 24.2218 24.2218 27.9378 27.9378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.4082 ( 726 PWs) bands (ev): -42.9143 -42.9143 -18.7314 -18.7314 -16.3622 -16.3622 -16.0589 -16.0589 15.1630 15.1630 15.7850 15.7850 16.1281 16.1281 18.7034 18.7034 19.5356 19.5356 22.8412 22.8412 30.0097 30.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.2858 ( 722 PWs) bands (ev): -42.9443 -42.9443 -18.6614 -18.6614 -16.2728 -16.2728 -15.9756 -15.9756 14.2397 14.2397 15.9183 15.9183 16.8281 16.8281 18.2051 18.2051 19.3999 19.3999 21.3199 21.3199 30.6938 30.6938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.2041 ( 730 PWs) bands (ev): -42.9346 -42.9346 -18.6994 -18.6994 -16.3415 -16.3415 -15.9465 -15.9465 13.9277 13.9277 16.7746 16.7746 17.1294 17.1294 17.5091 17.5091 20.6954 20.6954 20.8973 20.8973 28.9041 28.9041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4041-0.0816 ( 739 PWs) bands (ev): -42.9465 -42.9465 -18.6671 -18.6671 -16.2965 -16.2965 -15.9330 -15.9330 13.9056 13.9056 16.7711 16.7711 17.0516 17.0516 17.5143 17.5143 19.6244 19.6244 21.1428 21.1428 29.6519 29.6519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4041 0.0408 ( 722 PWs) bands (ev): -42.9443 -42.9443 -18.6614 -18.6614 -16.2728 -16.2728 -15.9756 -15.9756 14.2397 14.2397 15.9183 15.9183 16.8281 16.8281 18.2051 18.2051 19.3999 19.3999 21.3199 21.3199 30.6938 30.6938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.1633 ( 722 PWs) bands (ev): -42.9302 -42.9302 -18.6902 -18.6902 -16.2963 -16.2963 -16.0335 -16.0335 14.3028 14.3028 15.1768 15.1768 17.1309 17.1309 19.3926 19.3926 19.4816 19.4816 21.2824 21.2824 31.5474 31.5474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.2858 ( 724 PWs) bands (ev): -42.9091 -42.9091 -18.7408 -18.7408 -16.3634 -16.3634 -16.0806 -16.0806 14.0675 14.0675 14.7356 14.7356 18.0748 18.0748 19.6306 19.6306 20.9350 20.9350 21.0743 21.0743 30.6704 30.6704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4041-0.8165 ( 727 PWs) bands (ev): -42.8889 -42.8889 -18.7883 -18.7883 -16.4231 -16.4231 -16.1333 -16.1333 14.0767 14.0767 14.6266 14.6266 18.1776 18.1776 20.2758 20.2758 20.8588 20.8588 22.7406 22.7406 29.6544 29.6544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4041-0.6940 ( 728 PWs) bands (ev): -42.8773 -42.8773 -18.8121 -18.8121 -16.4445 -16.4445 -16.1837 -16.1837 14.3296 14.3296 14.9664 14.9664 17.6707 17.6707 19.6552 19.6552 21.2881 21.2881 24.9302 24.9302 27.4760 27.4760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.5715 ( 719 PWs) bands (ev): -42.8784 -42.8784 -18.8070 -18.8070 -16.4386 -16.4386 -16.1870 -16.1870 14.8091 14.8091 15.5046 15.5046 16.8695 16.8695 19.0556 19.0556 20.8996 20.8996 25.6184 25.6184 27.3868 27.3868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.4491 ( 718 PWs) bands (ev): -42.8925 -42.8925 -18.7804 -18.7804 -16.4226 -16.4226 -16.1190 -16.1190 15.2779 15.2779 15.5459 15.5459 16.5136 16.5136 18.5782 18.5782 20.4235 20.4235 24.2218 24.2218 27.9378 27.9378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.3266 ( 729 PWs) bands (ev): -42.9143 -42.9143 -18.7418 -18.7418 -16.3890 -16.3890 -16.0203 -16.0203 14.4546 14.4546 16.2273 16.2273 16.8943 16.8943 17.9263 17.9263 20.4851 20.4851 22.5433 22.5433 28.2549 28.2549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.1633 ( 726 PWs) bands (ev): -42.9139 -42.9139 -18.7584 -18.7584 -16.4224 -16.4224 -15.9675 -15.9675 13.9325 13.9325 16.6346 16.6346 17.2918 17.2918 18.0965 18.0965 21.1460 21.1460 21.9304 21.9304 27.1767 27.1767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.2858 ( 732 PWs) bands (ev): -42.9186 -42.9186 -18.7456 -18.7456 -16.4059 -16.4059 -15.9627 -15.9627 13.9577 13.9577 16.7272 16.7272 17.2879 17.2879 17.9049 17.9049 20.6185 20.6185 21.9968 21.9968 27.6503 27.6503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.4082 ( 729 PWs) bands (ev): -42.9143 -42.9143 -18.7418 -18.7418 -16.3890 -16.3890 -16.0203 -16.0203 14.4546 14.4546 16.2273 16.2273 16.8943 16.8943 17.9263 17.9263 20.4851 20.4851 22.5433 22.5433 28.2549 28.2549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.5307 ( 725 PWs) bands (ev): -42.9028 -42.9028 -18.7571 -18.7571 -16.3875 -16.3875 -16.0952 -16.0952 14.6431 14.6431 15.3320 15.3320 16.8212 16.8212 19.0753 19.0753 20.6004 20.6004 22.8390 22.8390 29.0537 29.0537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.6532 ( 727 PWs) bands (ev): -42.8889 -42.8889 -18.7883 -18.7883 -16.4231 -16.4231 -16.1333 -16.1333 14.0767 14.0767 14.6266 14.6266 18.1776 18.1776 20.2758 20.2758 20.8588 20.8588 22.7406 22.7406 29.6544 29.6544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.6351-0.4491 ( 726 PWs) bands (ev): -42.8774 -42.8774 -18.8167 -18.8167 -16.4644 -16.4644 -16.1484 -16.1484 13.7168 13.7168 14.3185 14.3185 19.4431 19.4431 20.5784 20.5784 21.4399 21.4399 22.8526 22.8526 28.6615 28.6615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.3266 ( 724 PWs) bands (ev): -42.8728 -42.8728 -18.8250 -18.8250 -16.4691 -16.4691 -16.1724 -16.1724 13.8354 13.8354 14.4299 14.4299 18.9831 18.9831 20.4021 20.4021 21.6140 21.6140 23.8847 23.8847 28.6815 28.6815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.6351-0.2041 ( 728 PWs) bands (ev): -42.8773 -42.8773 -18.8121 -18.8121 -16.4445 -16.4445 -16.1837 -16.1837 14.3296 14.3296 14.9664 14.9664 17.6707 17.6707 19.6552 19.6552 21.2881 21.2881 24.9302 24.9302 27.4760 27.4760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.0816 ( 725 PWs) bands (ev): -42.8884 -42.8884 -18.7910 -18.7910 -16.4331 -16.4331 -16.1312 -16.1312 14.8869 14.8869 15.5106 15.5106 16.8424 16.8424 18.6755 18.6755 20.9422 20.9422 24.7510 24.7510 26.6967 26.6967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.0408 ( 726 PWs) bands (ev): -42.9025 -42.9025 -18.7730 -18.7730 -16.4321 -16.4321 -16.0371 -16.0371 14.4395 14.4395 16.0763 16.0763 17.4634 17.4634 17.7807 17.7807 20.9322 20.9322 23.3829 23.3829 26.7808 26.7808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1410 0.1410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 725 PWs) bands (ev): -42.9258 -42.9258 -18.7061 -18.7061 -16.3287 -16.3287 -16.0218 -16.0218 14.3195 14.3195 15.6111 15.6111 16.9475 16.9475 18.3871 18.3871 20.9402 20.9402 21.0664 21.0664 29.8444 29.8444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.1225 ( 722 PWs) bands (ev): -42.9443 -42.9443 -18.6614 -18.6614 -16.2728 -16.2728 -15.9756 -15.9756 14.2397 14.2397 15.9183 15.9183 16.8281 16.8281 18.2051 18.2051 19.3999 19.3999 21.3199 21.3199 30.6938 30.6938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 728 PWs) bands (ev): -42.9516 -42.9516 -18.6435 -18.6435 -16.2501 -16.2501 -15.9608 -15.9608 14.2484 14.2484 15.9898 15.9898 16.9451 16.9451 18.2488 18.2488 18.5750 18.5750 21.4308 21.4308 31.0945 31.0945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.8573 ( 725 PWs) bands (ev): -42.9028 -42.9028 -18.7571 -18.7571 -16.3875 -16.3875 -16.0952 -16.0952 14.6431 14.6431 15.3320 15.3320 16.8212 16.8212 19.0753 19.0753 20.6004 20.6004 22.8390 22.8390 29.0537 29.0537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 730 PWs) bands (ev): -42.8844 -42.8844 -18.7954 -18.7954 -16.4214 -16.4214 -16.1728 -16.1728 14.9140 14.9140 15.5233 15.5233 16.4515 16.4515 19.2213 19.2213 20.8585 20.8585 24.5889 24.5889 29.0318 29.0318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.6124 ( 724 PWs) bands (ev): -42.8770 -42.8770 -18.8092 -18.8092 -16.4285 -16.4285 -16.2090 -16.2090 14.9392 14.9392 15.8374 15.8374 16.2899 16.2899 18.9015 18.9015 21.2398 21.2398 26.4791 26.4791 26.7200 26.7200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.1225 ( 720 PWs) bands (ev): -42.9024 -42.9024 -18.7668 -18.7668 -16.4169 -16.4169 -16.0572 -16.0572 14.4741 14.4741 15.8709 15.8709 17.1234 17.1234 18.1131 18.1131 21.2156 21.2156 23.0255 23.0255 27.2841 27.2841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.2449 ( 729 PWs) bands (ev): -42.9143 -42.9143 -18.7418 -18.7418 -16.3890 -16.3890 -16.0203 -16.0203 14.4546 14.4546 16.2273 16.2273 16.8943 16.8943 17.9263 17.9263 20.4851 20.4851 22.5433 22.5433 28.2549 28.2549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.3674 ( 730 PWs) bands (ev): -42.9187 -42.9187 -18.7262 -18.7262 -16.3664 -16.3664 -16.0257 -16.0257 14.7832 14.7832 16.3454 16.3454 16.4600 16.4600 18.0159 18.0159 19.5548 19.5548 22.7410 22.7410 29.3109 29.3109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.4899 ( 726 PWs) bands (ev): -42.9143 -42.9143 -18.7314 -18.7314 -16.3622 -16.3622 -16.0589 -16.0589 15.1630 15.1630 15.7850 15.7850 16.1281 16.1281 18.7034 18.7034 19.5356 19.5356 22.8412 22.8412 30.0097 30.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.6124 ( 725 PWs) bands (ev): -42.9028 -42.9028 -18.7571 -18.7571 -16.3875 -16.3875 -16.0952 -16.0952 14.6431 14.6431 15.3320 15.3320 16.8212 16.8212 19.0753 19.0753 20.6004 20.6004 22.8390 22.8390 29.0537 29.0537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.4899 ( 722 PWs) bands (ev): -42.8885 -42.8885 -18.7892 -18.7892 -16.4270 -16.4270 -16.1322 -16.1322 14.2755 14.2755 14.9846 14.9846 17.7188 17.7188 19.3268 19.3268 21.3124 21.3124 23.4503 23.4503 27.8014 27.8014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9395 0.9395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.3674 ( 728 PWs) bands (ev): -42.8773 -42.8773 -18.8121 -18.8121 -16.4445 -16.4445 -16.1837 -16.1837 14.3296 14.3296 14.9664 14.9664 17.6707 17.6707 19.6552 19.6552 21.2881 21.2881 24.9302 24.9302 27.4760 27.4760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.2449 ( 726 PWs) bands (ev): -42.8727 -42.8727 -18.8181 -18.8181 -16.4318 -16.4318 -16.2290 -16.2290 14.6017 14.6017 15.4149 15.4149 16.9690 16.9690 19.1352 19.1352 21.6149 21.6149 26.2695 26.2695 28.3081 28.3082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.1225 ( 724 PWs) bands (ev): -42.8770 -42.8770 -18.8092 -18.8092 -16.4285 -16.4285 -16.2090 -16.2090 14.9392 14.9392 15.8374 15.8374 16.2899 16.2899 18.9015 18.9015 21.2398 21.2398 26.4791 26.4791 26.7200 26.7200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.0000 ( 725 PWs) bands (ev): -42.8884 -42.8884 -18.7910 -18.7910 -16.4331 -16.4331 -16.1312 -16.1312 14.8869 14.8869 15.5106 15.5106 16.8424 16.8424 18.6755 18.6755 20.9422 20.9422 24.7510 24.7510 26.6967 26.6967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 721 PWs) bands (ev): -42.8996 -42.8996 -18.7740 -18.7740 -16.4301 -16.4301 -16.0606 -16.0606 14.6462 14.6462 15.9719 15.9719 17.2329 17.2329 17.9589 17.9589 20.6177 20.6177 23.7182 23.7182 27.0884 27.0884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.2041 ( 726 PWs) bands (ev): -42.9025 -42.9025 -18.7730 -18.7730 -16.4321 -16.4321 -16.0371 -16.0371 14.4395 14.4395 16.0763 16.0763 17.4634 17.4634 17.7807 17.7807 20.9322 20.9322 23.3829 23.3829 26.7808 26.7808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1410 0.1410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.4491 ( 718 PWs) bands (ev): -42.8925 -42.8925 -18.7804 -18.7804 -16.4226 -16.4226 -16.1190 -16.1190 15.2779 15.2779 15.5459 15.5459 16.5136 16.5136 18.5782 18.5782 20.4235 20.4235 24.2218 24.2218 27.9378 27.9378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 730 PWs) bands (ev): -42.8844 -42.8844 -18.7954 -18.7954 -16.4214 -16.4214 -16.1728 -16.1728 14.9140 14.9140 15.5233 15.5233 16.4515 16.4515 19.2213 19.2213 20.8585 20.8585 24.5889 24.5889 29.0317 29.0318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.5307 ( 728 PWs) bands (ev): -42.8773 -42.8773 -18.8121 -18.8121 -16.4445 -16.4445 -16.1837 -16.1837 14.3296 14.3296 14.9664 14.9664 17.6707 17.6707 19.6552 19.6552 21.2881 21.2881 24.9302 24.9302 27.4760 27.4760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 728 PWs) bands (ev): -42.8746 -42.8746 -18.8195 -18.8195 -16.4610 -16.4610 -16.1784 -16.1784 14.0889 14.0889 14.7800 14.7800 18.3114 18.3114 19.9764 19.9764 21.1428 21.1428 25.2195 25.2195 26.7434 26.7434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.6351 0.0408 ( 721 PWs) bands (ev): -42.8829 -42.8829 -18.8007 -18.8007 -16.4443 -16.4443 -16.1521 -16.1521 14.6637 14.6637 15.4507 15.4507 17.2001 17.2001 18.9737 18.9737 20.7759 20.7759 25.2193 25.2193 26.6724 26.6724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.1633 ( 725 PWs) bands (ev): -42.8884 -42.8884 -18.7910 -18.7910 -16.4331 -16.4331 -16.1312 -16.1312 14.8869 14.8869 15.5106 15.5106 16.8424 16.8424 18.6755 18.6755 20.9422 20.9422 24.7510 24.7510 26.6967 26.6967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.2858 ( 718 PWs) bands (ev): -42.8925 -42.8925 -18.7804 -18.7804 -16.4226 -16.4226 -16.1190 -16.1190 15.2779 15.2779 15.5459 15.5459 16.5136 16.5136 18.5782 18.5782 20.4235 20.4235 24.2218 24.2218 27.9378 27.9378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.4082 ( 722 PWs) bands (ev): -42.8944 -42.8944 -18.7757 -18.7757 -16.4207 -16.4207 -16.1134 -16.1134 15.2108 15.2108 15.8253 15.8253 16.4717 16.4717 18.5875 18.5875 19.9489 19.9489 24.0586 24.0586 29.3522 29.3522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351-0.3266 ( 719 PWs) bands (ev): -42.8784 -42.8784 -18.8070 -18.8070 -16.4386 -16.4386 -16.1870 -16.1870 14.8091 14.8091 15.5046 15.5046 16.8695 16.8695 19.0556 19.0556 20.8996 20.8996 25.6184 25.6184 27.3868 27.3868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351-0.2041 ( 724 PWs) bands (ev): -42.8770 -42.8770 -18.8092 -18.8092 -16.4285 -16.4285 -16.2090 -16.2090 14.9392 14.9392 15.8374 15.8374 16.2899 16.2899 18.9015 18.9015 21.2398 21.2398 26.4791 26.4791 26.7200 26.7200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 17.7561 ev ! total energy = -139.52424308 Ry Harris-Foulkes estimate = -139.52424308 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -25.93263148 Ry hartree contribution = 20.07051985 Ry xc contribution = -19.35045111 Ry ewald contribution = -114.31156754 Ry smearing contrib. (-TS) = -0.00011280 Ry convergence has been achieved in 7 iterations Writing output data file Mo.save init_run : 0.56s CPU 0.64s WALL ( 1 calls) electrons : 14.74s CPU 15.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.50s CPU 0.54s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 12.26s CPU 12.89s WALL ( 8 calls) sum_band : 2.38s CPU 2.43s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.01s WALL ( 8 calls) newd : 0.10s CPU 0.10s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 1972 calls) cegterg : 12.00s CPU 12.37s WALL ( 928 calls) Called by sum_band: sum_band:bec : 0.88s CPU 0.93s WALL ( 928 calls) addusdens : 0.03s CPU 0.03s WALL ( 8 calls) Called by *egterg: h_psi : 6.83s CPU 7.14s WALL ( 2884 calls) s_psi : 0.18s CPU 0.20s WALL ( 2884 calls) g_psi : 0.01s CPU 0.01s WALL ( 1840 calls) cdiaghg : 4.46s CPU 4.58s WALL ( 2652 calls) cegterg:over : 0.27s CPU 0.26s WALL ( 1840 calls) cegterg:upda : 0.23s CPU 0.20s WALL ( 1840 calls) cegterg:last : 0.11s CPU 0.12s WALL ( 928 calls) cdiaghg:chol : 0.24s CPU 0.27s WALL ( 2652 calls) cdiaghg:inve : 0.07s CPU 0.06s WALL ( 2652 calls) cdiaghg:para : 0.35s CPU 0.34s WALL ( 5304 calls) Called by h_psi: h_psi:vloc : 6.39s CPU 6.62s WALL ( 2884 calls) h_psi:vnl : 0.44s CPU 0.51s WALL ( 2884 calls) add_vuspsi : 0.23s CPU 0.28s WALL ( 2884 calls) General routines calbec : 0.26s CPU 0.30s WALL ( 3812 calls) fft : 0.00s CPU 0.01s WALL ( 242 calls) ffts : 0.00s CPU 0.00s WALL ( 64 calls) fftw : 7.34s CPU 7.58s WALL ( 236740 calls) interpolate : 0.00s CPU 0.01s WALL ( 64 calls) Parallel routines fft_scatter : 4.14s CPU 4.35s WALL ( 237046 calls) PWSCF : 17.50s CPU 20.72s WALL This run was terminated on: 20:54:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=