Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:30 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 26 13 4 556 196 36 Max 27 14 5 560 209 41 Sum 967 499 163 20107 7343 1363 bravais-lattice index = 14 lattice parameter (alat) = 5.9329 a.u. unit-cell volume = 147.6677 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 5.932897 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sc 11.00 44.95590 Sc( 1.00) N 5.00 14.00670 N( 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: 20107 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 7343 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 48, 24) NL pseudopotentials 0.02 Mb ( 24, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 557) G-vector shells 0.00 Mb ( 202) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 48, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000013 0.000000 Initial potential from superposition of free atoms starting charge 15.99743, renormalised to 16.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 18.1 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 4.6 secs total energy = -118.19982255 Ry Harris-Foulkes estimate = -118.79163690 Ry estimated scf accuracy < 0.77085942 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-03, avg # of iterations = 4.8 total cpu time spent up to now is 8.2 secs total energy = -118.05265012 Ry Harris-Foulkes estimate = -119.19753808 Ry estimated scf accuracy < 3.15897283 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-03, avg # of iterations = 3.8 total cpu time spent up to now is 11.1 secs total energy = -118.62948467 Ry Harris-Foulkes estimate = -118.63942970 Ry estimated scf accuracy < 0.03676474 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 2.8 total cpu time spent up to now is 13.5 secs total energy = -118.62341567 Ry Harris-Foulkes estimate = -118.63134280 Ry estimated scf accuracy < 0.01492901 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.33E-05, avg # of iterations = 3.8 total cpu time spent up to now is 16.5 secs total energy = -118.62797240 Ry Harris-Foulkes estimate = -118.62849856 Ry estimated scf accuracy < 0.00206894 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19.1 secs total energy = -118.62791956 Ry Harris-Foulkes estimate = -118.62817680 Ry estimated scf accuracy < 0.00061782 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-06, avg # of iterations = 3.8 total cpu time spent up to now is 21.9 secs total energy = -118.62805152 Ry Harris-Foulkes estimate = -118.62805481 Ry estimated scf accuracy < 0.00000565 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-08, avg # of iterations = 3.8 total cpu time spent up to now is 25.2 secs total energy = -118.62805802 Ry Harris-Foulkes estimate = -118.62805818 Ry estimated scf accuracy < 0.00000056 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-09, avg # of iterations = 2.0 total cpu time spent up to now is 27.3 secs total energy = -118.62805802 Ry Harris-Foulkes estimate = -118.62805808 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-10, avg # of iterations = 2.7 total cpu time spent up to now is 29.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 893 PWs) bands (ev): -34.8933 -34.8933 -13.5733 -13.5733 -13.0593 -13.0593 -13.0593 -13.0593 -1.0076 -1.0076 13.1871 13.1871 13.2182 13.2182 13.2182 13.2182 15.7152 15.7152 15.7152 15.7152 15.7318 15.7318 17.0539 17.0539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1263 0.1263 0.0145 0.0145 0.0145 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1225 ( 914 PWs) bands (ev): -34.8825 -34.8825 -13.6056 -13.6056 -13.1143 -13.1143 -13.0655 -13.0655 -0.8298 -0.8298 12.4500 12.4500 12.7238 12.7238 12.7390 12.7390 15.9487 15.9487 15.9505 15.9505 15.9718 15.9718 17.6289 17.6291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2449 ( 914 PWs) bands (ev): -34.8544 -34.8544 -13.7128 -13.7128 -13.2285 -13.2285 -13.0811 -13.0811 -0.3503 -0.3503 10.9812 10.9812 11.8555 11.8555 11.8657 11.8657 16.3861 16.3861 16.4934 16.4934 16.4984 16.4984 18.8725 18.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674 ( 911 PWs) bands (ev): -34.8193 -34.8193 -13.8847 -13.8847 -13.3187 -13.3187 -13.1002 -13.1002 0.2858 0.2858 9.5325 9.5325 11.0914 11.0914 11.0983 11.0983 16.9963 16.9963 17.2104 17.2104 17.2147 17.2147 20.1905 20.1925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4899 ( 911 PWs) bands (ev): -34.7907 -34.7907 -14.0415 -14.0415 -13.3659 -13.3659 -13.1156 -13.1156 0.8599 0.8599 8.4590 8.4590 10.5949 10.5949 10.6000 10.6000 17.8399 17.8399 17.8740 17.8740 17.8829 17.8829 21.2182 21.2196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 912 PWs) bands (ev): -34.7797 -34.7797 -14.1034 -14.1034 -13.3804 -13.3804 -13.1214 -13.1214 1.1015 1.1015 8.0508 8.0508 10.4242 10.4242 10.4287 10.4287 18.1557 18.1557 18.1609 18.1609 18.4326 18.4326 20.7979 20.7979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 914 PWs) bands (ev): -34.8825 -34.8825 -13.6056 -13.6056 -13.1143 -13.1143 -13.0655 -13.0655 -0.8298 -0.8298 12.4500 12.4500 12.7238 12.7238 12.7390 12.7390 15.9487 15.9487 15.9505 15.9505 15.9718 15.9718 17.6292 17.6294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0816 ( 917 PWs) bands (ev): -34.8790 -34.8790 -13.6139 -13.6139 -13.1186 -13.1186 -13.0828 -13.0828 -0.7807 -0.7807 11.9312 11.9312 12.8677 12.8677 12.8890 12.8890 15.3901 15.3901 16.3515 16.3515 16.3640 16.3640 17.1529 17.1529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 911 PWs) bands (ev): -34.8567 -34.8567 -13.6886 -13.6886 -13.2122 -13.2122 -13.1001 -13.1001 -0.4311 -0.4311 10.9079 10.9079 12.1774 12.1774 12.3400 12.3400 15.4249 15.4249 16.8611 16.8611 16.9096 16.9096 17.8583 17.8583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3266 ( 908 PWs) bands (ev): -34.8239 -34.8239 -13.8301 -13.8301 -13.3127 -13.3127 -13.1207 -13.1207 0.1079 0.1079 9.8236 9.8236 11.2440 11.2440 11.5817 11.5817 15.9103 15.9103 17.4693 17.4693 17.5194 17.5194 19.0947 19.0947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4491 ( 908 PWs) bands (ev): -34.7931 -34.7931 -13.9848 -13.9848 -13.3748 -13.3748 -13.1408 -13.1408 0.6569 0.6569 8.8565 8.8565 10.6377 10.6377 10.9452 10.9452 16.6730 16.6730 18.0429 18.0429 18.1539 18.1539 20.3216 20.3217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.6532 ( 903 PWs) bands (ev): -34.7763 -34.7763 -14.0738 -14.0738 -13.4018 -13.4018 -13.1514 -13.1514 0.9915 0.9915 8.3049 8.3049 10.4269 10.4269 10.5685 10.5685 17.5456 17.5456 18.2246 18.2246 18.4144 18.4144 20.8759 20.8759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 905 PWs) bands (ev): -34.7799 -34.7799 -14.0545 -14.0545 -13.3989 -13.3989 -13.1473 -13.1473 0.9321 0.9321 8.4019 8.4019 10.5034 10.5034 10.5761 10.5761 17.7370 17.7370 17.8707 17.8707 18.2927 18.2927 20.6037 20.6037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 903 PWs) bands (ev): -34.8026 -34.8026 -13.9368 -13.9368 -13.3632 -13.3632 -13.1299 -13.1299 0.5115 0.5115 9.1285 9.1285 10.7584 10.7584 11.0438 11.0438 17.0448 17.0448 17.1886 17.1886 18.1016 18.1016 19.6854 19.6854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.2858 ( 909 PWs) bands (ev): -34.8355 -34.8355 -13.7800 -13.7800 -13.2875 -13.2875 -13.1058 -13.1058 -0.0599 -0.0599 10.2564 10.2564 11.3033 11.3033 11.7543 11.7543 16.4929 16.4929 16.5176 16.5176 17.4416 17.4416 18.5085 18.5085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.1633 ( 911 PWs) bands (ev): -34.8660 -34.8660 -13.6595 -13.6595 -13.1834 -13.1834 -13.0821 -13.0821 -0.5617 -0.5617 11.4940 11.4940 12.0438 12.0438 12.4906 12.4906 16.0260 16.0260 16.1408 16.1408 16.6827 16.6827 17.6700 17.6700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.0816 ( 914 PWs) bands (ev): -34.8544 -34.8544 -13.7128 -13.7128 -13.2285 -13.2285 -13.0811 -13.0811 -0.3503 -0.3503 10.9812 10.9812 11.8555 11.8555 11.8657 11.8657 16.3861 16.3861 16.4934 16.4934 16.4984 16.4984 18.8729 18.8739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0408 ( 911 PWs) bands (ev): -34.8567 -34.8567 -13.6886 -13.6886 -13.2122 -13.2122 -13.1001 -13.1001 -0.4311 -0.4311 10.9079 10.9079 12.1774 12.1774 12.3400 12.3400 15.4249 15.4249 16.8611 16.8611 16.9096 16.9096 17.8583 17.8583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1633 ( 909 PWs) bands (ev): -34.8416 -34.8416 -13.7239 -13.7239 -13.2496 -13.2496 -13.1436 -13.1436 -0.2837 -0.2837 10.2890 10.2890 12.4306 12.4306 12.4553 12.4553 14.6371 14.6371 17.4205 17.4205 17.5428 17.5428 17.5582 17.5582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2858 ( 903 PWs) bands (ev): -34.8148 -34.8148 -13.8165 -13.8165 -13.3316 -13.3316 -13.1744 -13.1744 0.0326 0.0326 9.7298 9.7298 11.8211 11.8211 12.0596 12.0596 14.7119 14.7119 17.7680 17.7680 18.0727 18.0727 18.3437 18.3437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 893 PWs) bands (ev): -34.7864 -34.7864 -13.9302 -13.9302 -13.4034 -13.4034 -13.2031 -13.2031 0.4084 0.4084 9.3107 9.3107 10.9557 10.9557 11.4725 11.4725 15.3683 15.3683 18.2905 18.2905 18.4857 18.4857 19.3095 19.3095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 903 PWs) bands (ev): -34.7673 -34.7673 -14.0091 -14.0091 -13.4511 -13.4511 -13.2207 -13.2207 0.7136 0.7136 8.9721 8.9721 10.4792 10.4792 10.9641 10.9641 16.3148 16.3148 18.4054 18.4054 18.5324 18.5324 20.4189 20.4189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 918 PWs) bands (ev): -34.7650 -34.7650 -14.0178 -14.0178 -13.4706 -13.4706 -13.2146 -13.2146 0.8254 0.8254 8.7974 8.7974 10.4855 10.4855 10.6687 10.6687 17.3402 17.3402 18.0411 18.0411 18.1254 18.1254 20.1502 20.1502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 903 PWs) bands (ev): -34.7803 -34.7803 -13.9602 -13.9602 -13.4475 -13.4475 -13.1860 -13.1860 0.6817 0.6817 8.9728 8.9728 10.6351 10.6351 10.8113 10.8113 17.4265 17.4265 17.4757 17.4757 18.1747 18.1747 19.3494 19.3494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 909 PWs) bands (ev): -34.8073 -34.8073 -13.8697 -13.8697 -13.3762 -13.3762 -13.1464 -13.1464 0.3368 0.3368 9.5054 9.5054 10.8613 10.8613 11.3073 11.3073 16.8421 16.8421 17.0366 17.0366 18.0500 18.0500 18.6702 18.6702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 909 PWs) bands (ev): -34.8355 -34.8355 -13.7800 -13.7800 -13.2875 -13.2875 -13.1058 -13.1058 -0.0599 -0.0599 10.2564 10.2564 11.3033 11.3033 11.7543 11.7543 16.4929 16.4929 16.5176 16.5176 17.4416 17.4416 18.5085 18.5085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.1225 ( 911 PWs) bands (ev): -34.8193 -34.8193 -13.8847 -13.8847 -13.3187 -13.3187 -13.1002 -13.1002 0.2858 0.2858 9.5325 9.5325 11.0914 11.0914 11.0983 11.0983 16.9963 16.9963 17.2104 17.2104 17.2147 17.2147 20.1910 20.1936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.0000 ( 908 PWs) bands (ev): -34.8239 -34.8239 -13.8301 -13.8301 -13.3127 -13.3127 -13.1207 -13.1207 0.1079 0.1079 9.8236 9.8236 11.2440 11.2440 11.5817 11.5817 15.9103 15.9103 17.4693 17.4693 17.5194 17.5194 19.0947 19.0947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1225 ( 903 PWs) bands (ev): -34.8148 -34.8148 -13.8165 -13.8165 -13.3316 -13.3316 -13.1744 -13.1744 0.0326 0.0326 9.7298 9.7298 11.8211 11.8211 12.0596 12.0596 14.7119 14.7119 17.7680 17.7680 18.0727 18.0727 18.3437 18.3437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 898 PWs) bands (ev): -34.7954 -34.7954 -13.8608 -13.8608 -13.3767 -13.3767 -13.2186 -13.2186 0.0673 0.0673 9.6015 9.6015 12.2346 12.2346 12.2644 12.2644 13.8595 13.8595 17.7722 17.7722 18.5002 18.5003 18.5173 18.5173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 907 PWs) bands (ev): -34.7730 -34.7730 -13.9285 -13.9285 -13.4317 -13.4317 -13.2547 -13.2547 0.1953 0.1953 9.6166 9.6166 11.6585 11.6585 12.0023 12.0023 14.1455 14.1455 18.2611 18.2611 18.7509 18.7509 18.8033 18.8033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.7348 ( 914 PWs) bands (ev): -34.7562 -34.7562 -13.9714 -13.9714 -13.4847 -13.4847 -13.2846 -13.2846 0.3858 0.3858 9.7163 9.7163 10.7890 10.7890 11.5183 11.5183 15.0260 15.0260 18.6409 18.6409 18.7256 18.7256 19.4095 19.4095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.6124 ( 905 PWs) bands (ev): -34.7515 -34.7515 -13.9736 -13.9736 -13.5302 -13.5302 -13.2812 -13.2812 0.5836 0.5836 9.5745 9.5745 10.3711 10.3711 11.0522 11.0522 16.1557 16.1557 18.3447 18.3447 18.4344 18.4344 19.8375 19.8375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 905 PWs) bands (ev): -34.7607 -34.7607 -13.9640 -13.9640 -13.5232 -13.5232 -13.2425 -13.2425 0.7065 0.7065 9.1597 9.1597 10.5238 10.5238 10.7386 10.7386 17.3376 17.3376 17.8646 17.8646 18.0307 18.0307 19.4170 19.4170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 903 PWs) bands (ev): -34.7803 -34.7803 -13.9602 -13.9602 -13.4475 -13.4475 -13.1860 -13.1860 0.6817 0.6817 8.9728 8.9728 10.6351 10.6351 10.8113 10.8113 17.4265 17.4265 17.4757 17.4757 18.1747 18.1747 19.3494 19.3494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 903 PWs) bands (ev): -34.8026 -34.8026 -13.9368 -13.9368 -13.3632 -13.3632 -13.1299 -13.1299 0.5115 0.5115 9.1285 9.1285 10.7584 10.7584 11.0438 11.0438 17.0448 17.0448 17.1886 17.1886 18.1016 18.1016 19.6854 19.6854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.1633 ( 911 PWs) bands (ev): -34.7907 -34.7907 -14.0415 -14.0415 -13.3659 -13.3659 -13.1156 -13.1156 0.8599 0.8599 8.4590 8.4590 10.5949 10.5949 10.6000 10.6000 17.8399 17.8399 17.8740 17.8740 17.8829 17.8829 21.2188 21.2212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 908 PWs) bands (ev): -34.7931 -34.7931 -13.9848 -13.9848 -13.3748 -13.3748 -13.1408 -13.1408 0.6569 0.6569 8.8565 8.8565 10.6377 10.6377 10.9452 10.9452 16.6730 16.6730 18.0429 18.0429 18.1539 18.1539 20.3216 20.3217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0816 ( 893 PWs) bands (ev): -34.7864 -34.7864 -13.9302 -13.9302 -13.4034 -13.4034 -13.2031 -13.2031 0.4084 0.4084 9.3107 9.3107 10.9557 10.9557 11.4725 11.4725 15.3683 15.3683 18.2905 18.2905 18.4857 18.4857 19.3095 19.3095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 907 PWs) bands (ev): -34.7730 -34.7730 -13.9285 -13.9285 -13.4317 -13.4317 -13.2547 -13.2547 0.1953 0.1953 9.6166 9.6166 11.6585 11.6585 12.0023 12.0023 14.1455 14.1455 18.2611 18.2611 18.7509 18.7509 18.8033 18.8033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3266 ( 902 PWs) bands (ev): -34.7580 -34.7580 -13.9657 -13.9657 -13.4616 -13.4616 -13.2793 -13.2793 0.0885 0.0885 9.8606 9.8606 12.2329 12.2329 12.2674 12.2674 13.3145 13.3145 18.0745 18.0745 18.8991 18.8991 18.9171 18.9171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.7757 ( 917 PWs) bands (ev): -34.7471 -34.7471 -13.9873 -13.9873 -13.4891 -13.4891 -13.3062 -13.3062 0.1302 0.1302 10.0768 10.0768 11.5882 11.5882 12.0489 12.0489 13.8643 13.8643 18.5225 18.5225 18.8891 18.8891 18.9077 18.9077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.6532 ( 922 PWs) bands (ev): -34.7447 -34.7447 -13.9751 -13.9751 -13.5218 -13.5218 -13.3176 -13.3176 0.3159 0.3159 10.2204 10.2204 10.5904 10.5904 11.5651 11.5651 14.9162 14.9162 18.6711 18.6711 18.7356 18.7356 19.4548 19.4548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.5307 ( 905 PWs) bands (ev): -34.7515 -34.7515 -13.9736 -13.9736 -13.5302 -13.5302 -13.2812 -13.2812 0.5836 0.5836 9.5745 9.5745 10.3711 10.3711 11.0522 11.0522 16.1557 16.1557 18.3447 18.3447 18.4344 18.4344 19.8375 19.8375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 918 PWs) bands (ev): -34.7650 -34.7650 -14.0178 -14.0178 -13.4706 -13.4706 -13.2146 -13.2146 0.8254 0.8254 8.7974 8.7974 10.4855 10.4855 10.6687 10.6687 17.3402 17.3402 18.0411 18.0411 18.1254 18.1254 20.1502 20.1502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 905 PWs) bands (ev): -34.7799 -34.7799 -14.0545 -14.0545 -13.3989 -13.3989 -13.1473 -13.1473 0.9321 0.9321 8.4019 8.4019 10.5034 10.5034 10.5761 10.5761 17.7370 17.7370 17.8707 17.8707 18.2927 18.2927 20.6037 20.6037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 912 PWs) bands (ev): -34.7797 -34.7797 -14.1034 -14.1034 -13.3804 -13.3804 -13.1214 -13.1214 1.1015 1.1015 8.0508 8.0508 10.4242 10.4242 10.4287 10.4287 18.1557 18.1557 18.1609 18.1609 18.4326 18.4326 20.7979 20.7979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 903 PWs) bands (ev): -34.7763 -34.7763 -14.0738 -14.0738 -13.4018 -13.4018 -13.1514 -13.1514 0.9915 0.9915 8.3049 8.3049 10.4269 10.4269 10.5685 10.5685 17.5456 17.5456 18.2246 18.2246 18.4144 18.4144 20.8759 20.8759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 903 PWs) bands (ev): -34.7673 -34.7673 -14.0091 -14.0091 -13.4511 -13.4511 -13.2207 -13.2207 0.7136 0.7136 8.9721 8.9721 10.4793 10.4793 10.9641 10.9641 16.3148 16.3148 18.4054 18.4054 18.5324 18.5324 20.4189 20.4189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 914 PWs) bands (ev): -34.7562 -34.7562 -13.9714 -13.9714 -13.4847 -13.4847 -13.2846 -13.2846 0.3858 0.3858 9.7163 9.7163 10.7890 10.7890 11.5183 11.5183 15.0260 15.0260 18.6409 18.6409 18.7256 18.7256 19.4095 19.4095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6940 ( 917 PWs) bands (ev): -34.7471 -34.7471 -13.9873 -13.9873 -13.4891 -13.4891 -13.3062 -13.3062 0.1302 0.1302 10.0768 10.0768 11.5882 11.5882 12.0489 12.0489 13.8643 13.8643 18.5225 18.5225 18.8891 18.8891 18.9077 18.9077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -34.7437 -34.7437 -14.0037 -14.0037 -13.4913 -13.4913 -13.3026 -13.3026 0.0340 0.0340 10.1657 10.1657 12.2626 12.2626 12.2991 12.2991 13.1213 13.1213 18.1948 18.1948 18.9577 18.9577 18.9759 18.9759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9482 0.9482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.1225 ( 911 PWs) bands (ev): -34.8567 -34.8567 -13.6886 -13.6886 -13.2122 -13.2122 -13.1001 -13.1001 -0.4311 -0.4311 10.9079 10.9079 12.1774 12.1774 12.3400 12.3400 15.4249 15.4249 16.8611 16.8611 16.9096 16.9096 17.8583 17.8583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732-0.0000 ( 911 PWs) bands (ev): -34.8660 -34.8660 -13.6595 -13.6595 -13.1834 -13.1834 -13.0821 -13.0821 -0.5617 -0.5617 11.4940 11.4940 12.0438 12.0438 12.4906 12.4906 16.0260 16.0260 16.1408 16.1408 16.6827 16.6827 17.6700 17.6700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2449 ( 913 PWs) bands (ev): -34.8321 -34.8321 -13.7721 -13.7721 -13.2929 -13.2929 -13.1315 -13.1315 -0.0846 -0.0846 10.1099 10.1099 11.6492 11.6492 11.9494 11.9494 15.4606 15.4606 17.3710 17.3710 17.5562 17.5562 18.1358 18.1358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 907 PWs) bands (ev): -34.8015 -34.8015 -13.8907 -13.8907 -13.3777 -13.3777 -13.1636 -13.1636 0.3571 0.3571 9.3980 9.3980 10.9786 10.9786 11.3464 11.3464 15.9647 15.9647 17.7820 17.7820 18.1926 18.1926 18.9405 18.9405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 902 PWs) bands (ev): -34.7766 -34.7766 -13.9973 -13.9973 -13.4303 -13.4303 -13.1909 -13.1909 0.7304 0.7304 8.8574 8.8574 10.5599 10.5599 10.8573 10.8573 16.7088 16.7088 18.1548 18.1548 18.3686 18.3686 19.9242 19.9242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 910 PWs) bands (ev): -34.7671 -34.7671 -14.0399 -14.0399 -13.4469 -13.4469 -13.2020 -13.2020 0.8780 0.8780 8.6459 8.6459 10.4595 10.4595 10.6450 10.6450 17.4147 17.4147 17.7993 17.7993 18.4942 18.4942 20.4948 20.4948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.1633 ( 908 PWs) bands (ev): -34.8239 -34.8239 -13.8301 -13.8301 -13.3127 -13.3127 -13.1207 -13.1207 0.1079 0.1079 9.8236 9.8236 11.2440 11.2440 11.5817 11.5817 15.9103 15.9103 17.4693 17.4693 17.5194 17.5194 19.0947 19.0947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.0408 ( 909 PWs) bands (ev): -34.8355 -34.8355 -13.7800 -13.7800 -13.2875 -13.2875 -13.1058 -13.1058 -0.0599 -0.0599 10.2564 10.2564 11.3033 11.3033 11.7543 11.7543 16.4929 16.4929 16.5176 16.5176 17.4416 17.4416 18.5085 18.5085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0816 ( 913 PWs) bands (ev): -34.8321 -34.8321 -13.7721 -13.7721 -13.2929 -13.2929 -13.1315 -13.1315 -0.0846 -0.0846 10.1099 10.1099 11.6492 11.6492 11.9494 11.9494 15.4606 15.4606 17.3710 17.3710 17.5562 17.5562 18.1358 18.1358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 903 PWs) bands (ev): -34.8148 -34.8148 -13.8165 -13.8165 -13.3316 -13.3316 -13.1744 -13.1744 0.0326 0.0326 9.7298 9.7298 11.8211 11.8211 12.0596 12.0596 14.7119 14.7119 17.7680 17.7680 18.0727 18.0727 18.3437 18.3437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 907 PWs) bands (ev): -34.7902 -34.7902 -13.8898 -13.8898 -13.3975 -13.3975 -13.2154 -13.2154 0.2410 0.2410 9.4983 9.4983 11.5478 11.5478 11.6228 11.6228 14.8507 14.8507 18.1720 18.1720 18.4229 18.4229 18.6976 18.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.7757 ( 905 PWs) bands (ev): -34.7677 -34.7677 -13.9553 -13.9553 -13.4582 -13.4582 -13.2550 -13.2550 0.4679 0.4679 9.4256 9.4256 10.8571 10.8571 11.2390 11.2390 15.5332 15.5332 18.3823 18.3823 18.6570 18.6570 19.2130 19.2130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 913 PWs) bands (ev): -34.7559 -34.7559 -13.9852 -13.9852 -13.4987 -13.4987 -13.2743 -13.2743 0.6381 0.6381 9.3490 9.3490 10.4689 10.4689 10.9202 10.9202 16.4582 16.4582 17.9075 17.9075 18.7073 18.7073 19.9304 19.9304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 911 PWs) bands (ev): -34.7594 -34.7594 -13.9754 -13.9754 -13.5047 -13.5047 -13.2573 -13.2573 0.6869 0.6869 9.2077 9.2077 10.5445 10.5445 10.7556 10.7556 17.1436 17.1436 17.5166 17.5166 18.5229 18.5229 19.6067 19.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 911 PWs) bands (ev): -34.7769 -34.7769 -13.9409 -13.9409 -13.4583 -13.4583 -13.2142 -13.2142 0.5820 0.5820 9.1909 9.1909 10.7665 10.7665 10.9196 10.9196 16.4885 16.4885 18.1687 18.1687 18.2079 18.2079 19.0684 19.0684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 907 PWs) bands (ev): -34.8015 -34.8015 -13.8907 -13.8907 -13.3777 -13.3777 -13.1636 -13.1636 0.3571 0.3571 9.3980 9.3980 10.9786 10.9786 11.3464 11.3464 15.9647 15.9647 17.7820 17.7820 18.1926 18.1926 18.9405 18.9405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 908 PWs) bands (ev): -34.7931 -34.7931 -13.9848 -13.9848 -13.3748 -13.3748 -13.1408 -13.1408 0.6569 0.6569 8.8565 8.8565 10.6377 10.6377 10.9452 10.9452 16.6730 16.6730 18.0429 18.0429 18.1539 18.1539 20.3216 20.3217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4041-0.0816 ( 903 PWs) bands (ev): -34.8026 -34.8026 -13.9368 -13.9368 -13.3632 -13.3632 -13.1299 -13.1299 0.5115 0.5115 9.1285 9.1285 10.7584 10.7584 11.0438 11.0438 17.0448 17.0448 17.1886 17.1886 18.1016 18.1016 19.6854 19.6854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0408 ( 907 PWs) bands (ev): -34.8015 -34.8015 -13.8907 -13.8907 -13.3777 -13.3777 -13.1636 -13.1636 0.3571 0.3571 9.3980 9.3980 10.9786 10.9786 11.3464 11.3464 15.9647 15.9647 17.7820 17.7820 18.1926 18.1926 18.9405 18.9405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 907 PWs) bands (ev): -34.7902 -34.7902 -13.8898 -13.8898 -13.3975 -13.3975 -13.2154 -13.2154 0.2410 0.2410 9.4983 9.4983 11.5478 11.5478 11.6228 11.6228 14.8507 14.8507 18.1720 18.1720 18.4229 18.4229 18.6976 18.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.2858 ( 907 PWs) bands (ev): -34.7730 -34.7730 -13.9285 -13.9285 -13.4317 -13.4317 -13.2547 -13.2547 0.1953 0.1953 9.6166 9.6166 11.6585 11.6585 12.0023 12.0023 14.1455 14.1455 18.2611 18.2611 18.7509 18.7509 18.8033 18.8033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4041-0.8165 ( 905 PWs) bands (ev): -34.7564 -34.7564 -13.9637 -13.9637 -13.4711 -13.4711 -13.2946 -13.2946 0.2407 0.2407 9.8287 9.8287 11.4791 11.4791 11.5746 11.5746 14.4674 14.4674 18.5265 18.5265 18.8191 18.8191 18.8896 18.8896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4041-0.6940 ( 911 PWs) bands (ev): -34.7468 -34.7468 -13.9688 -13.9688 -13.5069 -13.5069 -13.3286 -13.3286 0.3709 0.3709 10.0604 10.0604 10.6975 10.6975 11.2617 11.2617 15.3212 15.3212 18.3074 18.3074 18.8960 18.8960 19.2992 19.2992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4041-0.5715 ( 909 PWs) bands (ev): -34.7480 -34.7480 -13.9598 -13.9598 -13.5350 -13.5350 -13.3136 -13.3136 0.5440 0.5440 9.8239 9.8239 10.3652 10.3652 10.9583 10.9583 16.3875 16.3875 17.7612 17.7612 18.7640 18.7640 19.5773 19.5773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 911 PWs) bands (ev): -34.7594 -34.7594 -13.9754 -13.9754 -13.5047 -13.5047 -13.2573 -13.2573 0.6869 0.6869 9.2077 9.2077 10.5445 10.5445 10.7556 10.7556 17.1436 17.1436 17.5166 17.5166 18.5229 18.5229 19.6067 19.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 902 PWs) bands (ev): -34.7766 -34.7766 -13.9973 -13.9973 -13.4303 -13.4303 -13.1909 -13.1909 0.7304 0.7304 8.8574 8.8574 10.5599 10.5599 10.8573 10.8573 16.7088 16.7088 18.1548 18.1548 18.3686 18.3686 19.9242 19.9242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 903 PWs) bands (ev): -34.7763 -34.7763 -14.0738 -14.0738 -13.4018 -13.4018 -13.1514 -13.1514 0.9915 0.9915 8.3049 8.3049 10.4269 10.4269 10.5685 10.5685 17.5456 17.5456 18.2246 18.2246 18.4144 18.4144 20.8759 20.8759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 905 PWs) bands (ev): -34.7799 -34.7799 -14.0545 -14.0545 -13.3989 -13.3989 -13.1473 -13.1473 0.9321 0.9321 8.4019 8.4019 10.5034 10.5034 10.5761 10.5761 17.7370 17.7370 17.8707 17.8707 18.2927 18.2927 20.6037 20.6037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 902 PWs) bands (ev): -34.7766 -34.7766 -13.9973 -13.9973 -13.4303 -13.4303 -13.1909 -13.1909 0.7304 0.7304 8.8574 8.8574 10.5599 10.5599 10.8573 10.8573 16.7088 16.7088 18.1548 18.1548 18.3686 18.3686 19.9242 19.9242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 905 PWs) bands (ev): -34.7677 -34.7677 -13.9553 -13.9553 -13.4582 -13.4582 -13.2550 -13.2550 0.4679 0.4679 9.4256 9.4256 10.8571 10.8571 11.2390 11.2390 15.5332 15.5332 18.3823 18.3823 18.6570 18.6570 19.2130 19.2130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 905 PWs) bands (ev): -34.7564 -34.7564 -13.9637 -13.9637 -13.4711 -13.4711 -13.2946 -13.2946 0.2407 0.2407 9.8287 9.8287 11.4791 11.4791 11.5746 11.5746 14.4674 14.4674 18.5265 18.5265 18.8191 18.8191 18.8896 18.8896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.4491 ( 917 PWs) bands (ev): -34.7471 -34.7471 -13.9873 -13.9873 -13.4891 -13.4891 -13.3062 -13.3062 0.1302 0.1302 10.0768 10.0768 11.5882 11.5882 12.0489 12.0489 13.8643 13.8643 18.5225 18.5225 18.8891 18.8891 18.9077 18.9077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.3266 ( 916 PWs) bands (ev): -34.7435 -34.7435 -13.9863 -13.9863 -13.4976 -13.4976 -13.3279 -13.3279 0.1786 0.1786 10.1919 10.1919 11.4431 11.4431 11.5739 11.5739 14.3480 14.3480 18.6812 18.6812 18.7571 18.7571 18.9693 18.9693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.2041 ( 911 PWs) bands (ev): -34.7468 -34.7468 -13.9688 -13.9688 -13.5069 -13.5069 -13.3286 -13.3286 0.3709 0.3709 10.0604 10.0604 10.6975 10.6975 11.2617 11.2617 15.3212 15.3212 18.3074 18.3074 18.8960 18.8960 19.2992 19.2992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.0816 ( 913 PWs) bands (ev): -34.7559 -34.7559 -13.9852 -13.9852 -13.4987 -13.4987 -13.2743 -13.2743 0.6381 0.6381 9.3490 9.3490 10.4689 10.4689 10.9202 10.9202 16.4582 16.4582 17.9075 17.9075 18.7073 18.7073 19.9304 19.9304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 910 PWs) bands (ev): -34.7671 -34.7671 -14.0399 -14.0399 -13.4469 -13.4469 -13.2020 -13.2020 0.8780 0.8780 8.6459 8.6459 10.4595 10.4595 10.6450 10.6450 17.4147 17.4147 17.7993 17.7993 18.4942 18.4942 20.4948 20.4948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.2449 ( 893 PWs) bands (ev): -34.7864 -34.7864 -13.9302 -13.9302 -13.4034 -13.4034 -13.2031 -13.2031 0.4084 0.4084 9.3107 9.3107 10.9557 10.9557 11.4725 11.4725 15.3683 15.3683 18.2905 18.2905 18.4857 18.4857 19.3095 19.3095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 907 PWs) bands (ev): -34.8015 -34.8015 -13.8907 -13.8907 -13.3777 -13.3777 -13.1636 -13.1636 0.3571 0.3571 9.3980 9.3980 10.9786 10.9786 11.3464 11.3464 15.9647 15.9647 17.7820 17.7820 18.1926 18.1926 18.9405 18.9405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 909 PWs) bands (ev): -34.8073 -34.8073 -13.8697 -13.8697 -13.3762 -13.3762 -13.1464 -13.1464 0.3368 0.3368 9.5054 9.5054 10.8613 10.8613 11.3073 11.3073 16.8421 16.8421 17.0366 17.0366 18.0500 18.0500 18.6702 18.6702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 905 PWs) bands (ev): -34.7677 -34.7677 -13.9553 -13.9553 -13.4582 -13.4582 -13.2550 -13.2550 0.4679 0.4679 9.4256 9.4256 10.8571 10.8571 11.2390 11.2390 15.5332 15.5332 18.3823 18.3823 18.6570 18.6570 19.2130 19.2130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 902 PWs) bands (ev): -34.7525 -34.7525 -13.9592 -13.9592 -13.5028 -13.5028 -13.3141 -13.3141 0.5134 0.5134 9.7059 9.7059 10.7510 10.7510 10.8160 10.8160 16.1980 16.1980 17.8403 17.8403 18.8335 18.8335 19.2780 19.2780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 904 PWs) bands (ev): -34.7466 -34.7466 -13.9573 -13.9573 -13.5157 -13.5157 -13.3446 -13.3446 0.5301 0.5301 9.9258 9.9258 10.4816 10.4816 10.7771 10.7771 16.9757 16.9757 17.0562 17.0562 18.8988 18.8988 19.5043 19.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 903 PWs) bands (ev): -34.7673 -34.7673 -14.0091 -14.0091 -13.4511 -13.4511 -13.2208 -13.2208 0.7136 0.7136 8.9721 8.9721 10.4792 10.4792 10.9641 10.9641 16.3148 16.3148 18.4054 18.4054 18.5324 18.5324 20.4189 20.4189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 902 PWs) bands (ev): -34.7766 -34.7766 -13.9973 -13.9973 -13.4303 -13.4303 -13.1909 -13.1909 0.7304 0.7304 8.8574 8.8574 10.5599 10.5599 10.8573 10.8573 16.7088 16.7088 18.1548 18.1548 18.3686 18.3686 19.9242 19.9242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 903 PWs) bands (ev): -34.7803 -34.7803 -13.9602 -13.9602 -13.4475 -13.4475 -13.1860 -13.1860 0.6817 0.6817 8.9728 8.9728 10.6351 10.6351 10.8113 10.8113 17.4265 17.4265 17.4757 17.4757 18.1747 18.1747 19.3494 19.3494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 911 PWs) bands (ev): -34.7769 -34.7769 -13.9409 -13.9409 -13.4583 -13.4583 -13.2142 -13.2142 0.5820 0.5820 9.1909 9.1909 10.7666 10.7666 10.9196 10.9196 16.4885 16.4885 18.1687 18.1687 18.2079 18.2079 19.0684 19.0684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 905 PWs) bands (ev): -34.7677 -34.7677 -13.9553 -13.9553 -13.4582 -13.4582 -13.2550 -13.2550 0.4679 0.4679 9.4256 9.4256 10.8571 10.8571 11.2390 11.2390 15.5332 15.5332 18.3823 18.3823 18.6570 18.6570 19.2130 19.2130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 914 PWs) bands (ev): -34.7562 -34.7562 -13.9714 -13.9714 -13.4847 -13.4847 -13.2846 -13.2846 0.3858 0.3858 9.7163 9.7163 10.7890 10.7890 11.5183 11.5183 15.0260 15.0260 18.6409 18.6409 18.7256 18.7256 19.4095 19.4095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 911 PWs) bands (ev): -34.7468 -34.7468 -13.9688 -13.9688 -13.5069 -13.5069 -13.3286 -13.3286 0.3709 0.3709 10.0604 10.0604 10.6975 10.6975 11.2617 11.2617 15.3212 15.3212 18.3074 18.3074 18.8960 18.8960 19.2992 19.2992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 904 PWs) bands (ev): -34.7432 -34.7432 -13.9565 -13.9565 -13.5026 -13.5026 -13.3757 -13.3757 0.4276 0.4276 10.3294 10.3294 10.6192 10.6192 10.7119 10.7119 16.1039 16.1039 17.7004 17.7004 18.9704 18.9704 19.2743 19.2743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 904 PWs) bands (ev): -34.7466 -34.7466 -13.9573 -13.9573 -13.5157 -13.5157 -13.3446 -13.3446 0.5301 0.5301 9.9258 9.9258 10.4816 10.4816 10.7771 10.7771 16.9757 16.9757 17.0562 17.0562 18.8988 18.8988 19.5043 19.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 913 PWs) bands (ev): -34.7559 -34.7559 -13.9852 -13.9852 -13.4987 -13.4987 -13.2743 -13.2743 0.6381 0.6381 9.3490 9.3490 10.4689 10.4689 10.9202 10.9202 16.4582 16.4582 17.9075 17.9075 18.7073 18.7073 19.9304 19.9304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 918 PWs) bands (ev): -34.7650 -34.7650 -14.0178 -14.0178 -13.4706 -13.4706 -13.2146 -13.2146 0.8254 0.8254 8.7974 8.7974 10.4855 10.4855 10.6687 10.6687 17.3402 17.3402 18.0411 18.0411 18.1254 18.1254 20.1502 20.1502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 910 PWs) bands (ev): -34.7671 -34.7671 -14.0399 -14.0399 -13.4469 -13.4469 -13.2020 -13.2020 0.8780 0.8780 8.6459 8.6459 10.4595 10.4595 10.6450 10.6450 17.4147 17.4147 17.7993 17.7993 18.4942 18.4942 20.4948 20.4948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4491 ( 911 PWs) bands (ev): -34.7594 -34.7594 -13.9754 -13.9754 -13.5047 -13.5047 -13.2573 -13.2573 0.6869 0.6869 9.2077 9.2077 10.5445 10.5445 10.7556 10.7556 17.1436 17.1436 17.5166 17.5166 18.5229 18.5229 19.6067 19.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 902 PWs) bands (ev): -34.7525 -34.7525 -13.9592 -13.9592 -13.5028 -13.5028 -13.3141 -13.3141 0.5134 0.5134 9.7059 9.7059 10.7510 10.7510 10.8160 10.8160 16.1980 16.1980 17.8403 17.8403 18.8335 18.8335 19.2780 19.2780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 911 PWs) bands (ev): -34.7468 -34.7468 -13.9688 -13.9688 -13.5069 -13.5069 -13.3286 -13.3286 0.3709 0.3709 10.0604 10.0604 10.6975 10.6975 11.2617 11.2617 15.3212 15.3212 18.3074 18.3074 18.8960 18.8960 19.2992 19.2992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 922 PWs) bands (ev): -34.7447 -34.7447 -13.9751 -13.9751 -13.5218 -13.5218 -13.3176 -13.3176 0.3159 0.3159 10.2204 10.2204 10.5904 10.5904 11.5651 11.5651 14.9162 14.9162 18.6711 18.6711 18.7356 18.7356 19.4548 19.4548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0408 ( 905 PWs) bands (ev): -34.7515 -34.7515 -13.9736 -13.9736 -13.5302 -13.5302 -13.2812 -13.2812 0.5836 0.5836 9.5745 9.5745 10.3711 10.3711 11.0522 11.0522 16.1557 16.1557 18.3447 18.3447 18.4344 18.4344 19.8375 19.8375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 913 PWs) bands (ev): -34.7559 -34.7559 -13.9852 -13.9852 -13.4987 -13.4987 -13.2743 -13.2743 0.6381 0.6381 9.3490 9.3490 10.4689 10.4689 10.9202 10.9202 16.4582 16.4582 17.9075 17.9075 18.7073 18.7073 19.9304 19.9304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 911 PWs) bands (ev): -34.7594 -34.7594 -13.9754 -13.9754 -13.5047 -13.5047 -13.2573 -13.2573 0.6869 0.6869 9.2077 9.2077 10.5445 10.5445 10.7556 10.7556 17.1436 17.1436 17.5166 17.5166 18.5229 18.5229 19.6067 19.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 905 PWs) bands (ev): -34.7607 -34.7607 -13.9640 -13.9640 -13.5232 -13.5232 -13.2425 -13.2425 0.7065 0.7065 9.1597 9.1597 10.5238 10.5238 10.7386 10.7386 17.3376 17.3376 17.8646 17.8646 18.0307 18.0307 19.4170 19.4170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 909 PWs) bands (ev): -34.7480 -34.7480 -13.9598 -13.9598 -13.5350 -13.5350 -13.3136 -13.3136 0.5440 0.5440 9.8239 9.8239 10.3652 10.3652 10.9583 10.9583 16.3875 16.3875 17.7612 17.7612 18.7640 18.7640 19.5773 19.5773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 904 PWs) bands (ev): -34.7466 -34.7466 -13.9573 -13.9573 -13.5157 -13.5157 -13.3446 -13.3446 0.5301 0.5301 9.9258 9.9258 10.4816 10.4816 10.7771 10.7771 16.9757 16.9757 17.0562 17.0562 18.8988 18.8988 19.5043 19.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 13.1608 ev ! total energy = -118.62805804 Ry Harris-Foulkes estimate = -118.62805804 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -19.47288718 Ry hartree contribution = 18.34844335 Ry xc contribution = -23.43633950 Ry ewald contribution = -94.06727242 Ry smearing contrib. (-TS) = -0.00000229 Ry convergence has been achieved in 10 iterations Writing output data file ScN.save init_run : 0.81s CPU 0.87s WALL ( 1 calls) electrons : 26.62s CPU 27.61s WALL ( 1 calls) Called by init_run: wfcinit : 0.69s CPU 0.72s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 22.88s CPU 23.74s WALL ( 10 calls) sum_band : 3.51s CPU 3.61s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls) newd : 0.18s CPU 0.18s WALL ( 11 calls) mix_rho : 0.02s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 2436 calls) cegterg : 22.45s CPU 23.08s WALL ( 1160 calls) Called by sum_band: sum_band:bec : 1.19s CPU 1.23s WALL ( 1160 calls) addusdens : 0.08s CPU 0.08s WALL ( 10 calls) Called by *egterg: h_psi : 10.75s CPU 11.33s WALL ( 5141 calls) s_psi : 0.36s CPU 0.38s WALL ( 5141 calls) g_psi : 0.02s CPU 0.02s WALL ( 3865 calls) cdiaghg : 10.05s CPU 10.31s WALL ( 5025 calls) cegterg:over : 0.59s CPU 0.54s WALL ( 3865 calls) cegterg:upda : 0.47s CPU 0.40s WALL ( 3865 calls) cegterg:last : 0.20s CPU 0.17s WALL ( 1160 calls) cdiaghg:chol : 0.56s CPU 0.56s WALL ( 5025 calls) cdiaghg:inve : 0.13s CPU 0.12s WALL ( 5025 calls) cdiaghg:para : 0.73s CPU 0.75s WALL ( 10050 calls) Called by h_psi: h_psi:vloc : 9.81s CPU 10.35s WALL ( 5141 calls) h_psi:vnl : 0.92s CPU 0.96s WALL ( 5141 calls) add_vuspsi : 0.48s CPU 0.50s WALL ( 5141 calls) General routines calbec : 0.56s CPU 0.59s WALL ( 6301 calls) fft : 0.04s CPU 0.05s WALL ( 325 calls) ffts : 0.00s CPU 0.00s WALL ( 84 calls) fftw : 10.89s CPU 11.42s WALL ( 350192 calls) interpolate : 0.01s CPU 0.02s WALL ( 84 calls) Parallel routines fft_scatter : 6.10s CPU 6.43s WALL ( 350601 calls) PWSCF : 30.06s CPU 33.18s WALL This run was terminated on: 20:56: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=