Program PWSCF v.5.1.1 starts on 24May2015 at 14:41:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 8 2 249 105 18 Max 15 9 3 253 115 23 Sum 685 409 127 12039 5329 965 bravais-lattice index = 14 lattice parameter (alat) = 5.5807 a.u. unit-cell volume = 122.9002 (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 = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.580707 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 O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 O 6.00 15.99940 O( 1.00) Ni 10.00 58.69340 Ni( 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 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: 12039 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 5329 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 34, 24) NL pseudopotentials 0.01 Mb ( 17, 48) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 251) G-vector shells 0.00 Mb ( 118) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 34, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.12 Mb ( 1024, 8) Initial potential from superposition of free atoms starting charge 15.99975, renormalised to 16.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 41.0 secs per-process dynamical memory: 24.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.31E-04, avg # of iterations = 2.6 total cpu time spent up to now is 52.3 secs total energy = -132.87975505 Ry Harris-Foulkes estimate = -132.92333445 Ry estimated scf accuracy < 0.12719007 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.95E-04, avg # of iterations = 2.2 total cpu time spent up to now is 57.0 secs total energy = -132.88998620 Ry Harris-Foulkes estimate = -132.89540336 Ry estimated scf accuracy < 0.02023020 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 2.9 total cpu time spent up to now is 62.1 secs total energy = -132.89465521 Ry Harris-Foulkes estimate = -132.89579638 Ry estimated scf accuracy < 0.00775996 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.85E-05, avg # of iterations = 1.1 total cpu time spent up to now is 65.6 secs total energy = -132.89514563 Ry Harris-Foulkes estimate = -132.89524688 Ry estimated scf accuracy < 0.00230389 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 1.2 total cpu time spent up to now is 69.2 secs total energy = -132.89523559 Ry Harris-Foulkes estimate = -132.89532523 Ry estimated scf accuracy < 0.00016759 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 3.2 total cpu time spent up to now is 74.4 secs total energy = -132.89528419 Ry Harris-Foulkes estimate = -132.89528391 Ry estimated scf accuracy < 0.00000203 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.9 total cpu time spent up to now is 79.0 secs total energy = -132.89528530 Ry Harris-Foulkes estimate = -132.89528503 Ry estimated scf accuracy < 0.00000136 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.49E-09, avg # of iterations = 1.9 total cpu time spent up to now is 82.8 secs total energy = -132.89528554 Ry Harris-Foulkes estimate = -132.89528556 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-10, avg # of iterations = 3.0 total cpu time spent up to now is 88.4 secs total energy = -132.89528558 Ry Harris-Foulkes estimate = -132.89528558 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 1.0 total cpu time spent up to now is 91.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 645 PWs) bands (ev): -8.7736 -8.7736 8.5559 8.5559 8.6051 8.6051 8.6051 8.6051 9.8026 9.8026 9.8026 9.8026 9.9576 9.9576 10.2750 10.2750 10.2750 10.2750 13.2928 13.2928 29.6304 29.6304 30.7506 30.7506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 661 PWs) bands (ev): -8.6628 -8.6628 7.7622 7.7622 8.1317 8.1317 8.1400 8.1400 9.9339 9.9339 9.9428 9.9428 10.1158 10.1158 10.7152 10.7152 10.7448 10.7448 13.9628 13.9628 27.5899 27.5899 30.3711 30.3715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 661 PWs) bands (ev): -8.3575 -8.3575 6.2882 6.2882 7.4120 7.4120 7.4165 7.4165 10.1409 10.1409 10.1571 10.1571 10.3643 10.3643 11.5427 11.5427 11.5779 11.5779 15.3110 15.3110 25.1038 25.1038 28.9662 28.9665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 652 PWs) bands (ev): -7.9444 -7.9444 4.8821 4.8821 6.8043 6.8043 6.8134 6.8134 10.3960 10.3960 10.4070 10.4070 10.6592 10.6592 12.3124 12.3124 12.3463 12.3463 16.5515 16.5515 23.1212 23.1212 27.3758 27.3765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.4899 ( 664 PWs) bands (ev): -7.5731 -7.5731 3.8730 3.8730 6.4135 6.4135 6.4243 6.4243 10.6131 10.6131 10.6138 10.6138 10.9535 10.9535 12.8533 12.8533 12.8850 12.8850 17.2148 17.2148 22.0131 22.0131 26.2382 26.2385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.6124 ( 652 PWs) bands (ev): -7.4203 -7.4203 3.5019 3.5019 6.2795 6.2795 6.2909 6.2909 10.6951 10.6951 10.6989 10.6989 11.0887 11.0887 13.0504 13.0504 13.0811 13.0811 17.3384 17.3384 21.7342 21.7342 25.8275 25.8283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.0408 ( 661 PWs) bands (ev): -8.6628 -8.6628 7.7622 7.7622 8.1317 8.1317 8.1400 8.1400 9.9339 9.9339 9.9428 9.9428 10.1158 10.1158 10.7152 10.7152 10.7448 10.7448 13.9628 13.9628 27.5899 27.5899 30.3711 30.3716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 665 PWs) bands (ev): -8.6279 -8.6279 7.3437 7.3437 8.2343 8.2343 8.2728 8.2728 9.7513 9.7513 10.1797 10.1797 10.2409 10.2409 10.3417 10.3417 10.9162 10.9162 14.2464 14.2464 27.7216 27.7216 29.7118 29.7119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 667 PWs) bands (ev): -8.3933 -8.3933 6.3609 6.3609 7.6200 7.6200 7.7577 7.7577 9.8188 9.8188 10.2823 10.2823 10.4741 10.4741 10.8908 10.8908 11.4918 11.4918 15.3951 15.3951 25.8788 25.8788 28.3544 28.3544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3266 ( 659 PWs) bands (ev): -8.0235 -8.0235 5.2296 5.2296 6.8718 6.8718 7.1282 7.1282 10.0449 10.0449 10.4834 10.4834 10.7055 10.7055 11.6355 11.6355 12.2088 12.2088 16.6625 16.6625 23.7462 23.7462 26.7407 26.7407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.4491 ( 658 PWs) bands (ev): -7.6426 -7.6426 4.2390 4.2390 6.3856 6.3856 6.6317 6.6317 10.3346 10.3346 10.6640 10.6640 10.9308 10.9308 12.3277 12.3277 12.6812 12.6812 17.5876 17.5876 22.2335 22.2335 25.6324 25.6326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.6532 ( 662 PWs) bands (ev): -7.4154 -7.4154 3.7056 3.7056 6.1921 6.1921 6.3556 6.3556 10.5834 10.5834 10.7178 10.7178 11.0536 11.0536 12.7625 12.7625 12.8451 12.8451 17.9368 17.9368 21.6253 21.6253 25.1035 25.1035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.5307 ( 665 PWs) bands (ev): -7.4628 -7.4628 3.8120 3.8120 6.2856 6.2856 6.3299 6.3299 10.6116 10.6116 10.6556 10.6556 11.0149 11.0149 12.4840 12.4840 13.0402 13.0402 17.8724 17.8724 21.7498 21.7498 25.1589 25.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.4082 ( 659 PWs) bands (ev): -7.7580 -7.7580 4.5256 4.5256 6.5502 6.5502 6.6556 6.6556 10.3948 10.3948 10.5243 10.5243 10.8551 10.8551 11.9279 11.9279 12.8474 12.8474 17.3116 17.3116 22.6554 22.6554 25.7439 25.7440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.2858 ( 658 PWs) bands (ev): -8.1525 -8.1525 5.6299 5.6299 6.9884 6.9884 7.2580 7.2580 10.1538 10.1538 10.3534 10.3534 10.6098 10.6098 11.2270 11.2270 12.2963 12.2963 16.1844 16.1844 24.3806 24.3806 26.7525 26.7525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 660 PWs) bands (ev): -8.4890 -8.4890 6.8319 6.8319 7.5730 7.5730 7.9142 7.9142 9.9759 9.9759 10.1911 10.1911 10.3416 10.3416 10.6698 10.6698 11.5177 11.5177 14.8640 14.8640 26.3235 26.3235 28.2866 28.2866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 661 PWs) bands (ev): -8.3575 -8.3575 6.2882 6.2882 7.4120 7.4120 7.4165 7.4165 10.1409 10.1409 10.1571 10.1571 10.3643 10.3643 11.5427 11.5427 11.5779 11.5779 15.3110 15.3110 25.1038 25.1038 28.9663 28.9675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 667 PWs) bands (ev): -8.3933 -8.3933 6.3609 6.3609 7.6200 7.6200 7.7577 7.7577 9.8188 9.8188 10.2823 10.2823 10.4741 10.4741 10.8908 10.8908 11.4918 11.4918 15.3951 15.3951 25.8788 25.8788 28.3544 28.3544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1633 ( 665 PWs) bands (ev): -8.2501 -8.2501 5.8250 5.8250 7.7570 7.7570 7.7980 7.7980 9.5114 9.5114 10.3849 10.3849 10.6774 10.6774 10.7882 10.7882 11.3594 11.3594 16.2432 16.2432 26.0429 26.0429 26.7754 26.7754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2858 ( 660 PWs) bands (ev): -7.9694 -7.9694 5.1932 5.1932 7.2208 7.2208 7.4092 7.4092 9.5790 9.5790 10.5424 10.5424 10.8552 10.8552 11.0909 11.0909 11.7355 11.7355 17.2794 17.2794 24.4336 24.4336 25.2362 25.2362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2622 0.2622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 674 PWs) bands (ev): -7.6433 -7.6433 4.6265 4.6265 6.4781 6.4781 6.9295 6.9295 9.8750 9.8750 10.7298 10.7298 10.9774 10.9774 11.6309 11.6309 12.1256 12.1256 18.2588 18.2588 22.5875 22.5875 24.3885 24.3885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.6940 ( 670 PWs) bands (ev): -7.4002 -7.4002 4.2305 4.2305 6.0145 6.0145 6.5575 6.5575 10.2394 10.2394 10.7723 10.7723 11.0277 11.0277 12.1788 12.1788 12.2691 12.2691 19.0444 19.0444 21.4522 21.4522 23.8592 23.8592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.5715 ( 672 PWs) bands (ev): -7.3545 -7.3545 4.1426 4.1426 5.9376 5.9376 6.3757 6.3757 10.5431 10.5431 10.6696 10.6696 10.9924 10.9924 11.9261 11.9261 12.7794 12.7794 19.2908 19.2908 21.2826 21.2826 23.5681 23.5681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.4491 ( 671 PWs) bands (ev): -7.5299 -7.5299 4.4115 4.4115 6.2224 6.2224 6.4038 6.4038 10.4783 10.4783 10.6509 10.6509 10.9554 10.9554 11.4905 11.4905 13.0014 13.0014 18.6365 18.6365 22.2497 22.2497 23.6123 23.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 660 PWs) bands (ev): -7.8399 -7.8399 4.9472 4.9472 6.6241 6.6241 6.7597 6.7597 10.2820 10.2820 10.6239 10.6239 10.8301 10.8301 11.1175 11.1175 12.8293 12.8293 17.4518 17.4518 23.6568 23.6568 24.4220 24.4220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 658 PWs) bands (ev): -8.1525 -8.1525 5.6299 5.6299 6.9884 6.9884 7.2580 7.2580 10.1538 10.1538 10.3534 10.3534 10.6098 10.6098 11.2270 11.2270 12.2963 12.2963 16.1844 16.1844 24.3806 24.3806 26.7525 26.7525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 652 PWs) bands (ev): -7.9444 -7.9444 4.8821 4.8821 6.8043 6.8043 6.8134 6.8134 10.3960 10.3960 10.4070 10.4070 10.6592 10.6592 12.3124 12.3124 12.3463 12.3463 16.5515 16.5515 23.1212 23.1212 27.3757 27.3759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 659 PWs) bands (ev): -8.0235 -8.0235 5.2296 5.2296 6.8718 6.8718 7.1282 7.1282 10.0449 10.0449 10.4834 10.4834 10.7055 10.7055 11.6355 11.6355 12.2088 12.2088 16.6625 16.6625 23.7462 23.7462 26.7407 26.7407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.1225 ( 660 PWs) bands (ev): -7.9694 -7.9694 5.1932 5.1932 7.2208 7.2208 7.4092 7.4092 9.5790 9.5790 10.5424 10.5424 10.8552 10.8552 11.0909 11.0909 11.7355 11.7355 17.2794 17.2794 24.4336 24.4336 25.2362 25.2362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2622 0.2622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.2449 ( 657 PWs) bands (ev): -7.8003 -7.8003 4.9224 4.9224 7.4458 7.4458 7.4879 7.4879 9.2110 9.2110 10.5060 10.5060 10.9210 10.9210 11.0422 11.0422 11.5110 11.5110 17.8826 17.8826 23.6162 23.6162 24.9533 24.9533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674 ( 672 PWs) bands (ev): -7.5745 -7.5745 4.7173 4.7173 6.9630 6.9630 7.2214 7.2214 9.3491 9.3491 10.7131 10.7131 10.9805 10.9805 11.1275 11.1275 11.6141 11.6141 18.4230 18.4230 22.6232 22.6232 24.1652 24.1652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.7348 ( 674 PWs) bands (ev): -7.3766 -7.3766 4.6989 4.6989 6.1382 6.1382 6.8559 6.8559 9.7554 9.7554 10.8329 10.8329 11.0197 11.0197 11.5419 11.5419 11.6586 11.6586 19.1379 19.1379 21.9065 21.9065 23.3081 23.3081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9903 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.6124 ( 675 PWs) bands (ev): -7.2880 -7.2880 4.7971 4.7971 5.5274 5.5274 6.5568 6.5568 10.2016 10.2016 10.7591 10.7591 11.0129 11.0129 11.5064 11.5064 12.2012 12.2012 20.1574 20.1574 21.2339 21.2339 22.6102 22.6102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 678 PWs) bands (ev): -7.3478 -7.3478 4.5855 4.5855 5.6910 5.6910 6.4008 6.4008 10.5561 10.5561 10.6191 10.6191 11.0237 11.0237 11.3351 11.3351 12.7504 12.7504 20.0956 20.0956 21.4493 21.4493 22.4475 22.4475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 671 PWs) bands (ev): -7.5299 -7.5299 4.4115 4.4115 6.2224 6.2224 6.4038 6.4038 10.4783 10.4783 10.6509 10.6509 10.9554 10.9554 11.4905 11.4905 13.0014 13.0014 18.6365 18.6365 22.2497 22.2497 23.6123 23.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 659 PWs) bands (ev): -7.7580 -7.7580 4.5256 4.5256 6.5502 6.5502 6.6556 6.6556 10.3948 10.3948 10.5243 10.5243 10.8551 10.8551 11.9279 11.9279 12.8474 12.8474 17.3116 17.3116 22.6554 22.6554 25.7439 25.7439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.1633 ( 664 PWs) bands (ev): -7.5731 -7.5731 3.8730 3.8730 6.4135 6.4135 6.4243 6.4243 10.6131 10.6131 10.6138 10.6138 10.9535 10.9535 12.8533 12.8533 12.8850 12.8850 17.2148 17.2148 22.0131 22.0131 26.2377 26.2384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.0408 ( 658 PWs) bands (ev): -7.6426 -7.6426 4.2390 4.2390 6.3856 6.3856 6.6317 6.6317 10.3346 10.3346 10.6640 10.6640 10.9308 10.9308 12.3277 12.3277 12.6812 12.6812 17.5876 17.5876 22.2335 22.2335 25.6324 25.6326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0816 ( 674 PWs) bands (ev): -7.6433 -7.6433 4.6265 4.6265 6.4781 6.4781 6.9295 6.9295 9.8750 9.8750 10.7298 10.7298 10.9774 10.9774 11.6309 11.6309 12.1256 12.1256 18.2588 18.2588 22.5875 22.5875 24.3885 24.3885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2041 ( 672 PWs) bands (ev): -7.5745 -7.5745 4.7173 4.7173 6.9630 6.9630 7.2214 7.2214 9.3491 9.3491 10.7131 10.7131 10.9805 10.9805 11.1275 11.1275 11.6141 11.6141 18.4230 18.4230 22.6232 22.6232 24.1652 24.1652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 672 PWs) bands (ev): -7.4635 -7.4635 4.6790 4.6790 7.3112 7.3112 7.3540 7.3540 8.9714 8.9714 10.6028 10.6028 10.9221 10.9221 11.0623 11.0623 11.3691 11.3691 18.2611 18.2611 22.3397 22.3397 24.3538 24.3538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.7757 ( 672 PWs) bands (ev): -7.3538 -7.3538 4.7446 4.7446 6.8253 6.8253 7.1617 7.1617 9.2161 9.2161 10.8284 10.8284 10.9189 10.9189 11.0596 11.0596 11.3186 11.3186 18.4389 18.4389 22.2156 22.2156 23.8075 23.8075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.6532 ( 678 PWs) bands (ev): -7.2875 -7.2875 4.9632 4.9632 5.8998 5.8998 6.8457 6.8457 9.7160 9.7160 10.8415 10.8415 11.0139 11.0139 11.3355 11.3355 11.5071 11.5071 19.1891 19.1891 22.2089 22.2089 22.7588 22.7588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.5307 ( 675 PWs) bands (ev): -7.2880 -7.2880 4.7971 4.7971 5.5274 5.5274 6.5568 6.5568 10.2016 10.2016 10.7591 10.7591 11.0129 11.0129 11.5064 11.5064 12.2012 12.2012 20.1574 20.1574 21.2339 21.2339 22.6102 22.6102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 672 PWs) bands (ev): -7.3545 -7.3545 4.1426 4.1426 5.9376 5.9376 6.3758 6.3758 10.5431 10.5431 10.6696 10.6696 10.9924 10.9924 11.9261 11.9261 12.7794 12.7794 19.2908 19.2908 21.2826 21.2826 23.5681 23.5681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.2858 ( 665 PWs) bands (ev): -7.4628 -7.4628 3.8120 3.8120 6.2856 6.2856 6.3299 6.3299 10.6116 10.6116 10.6556 10.6556 11.0149 11.0149 12.4840 12.4840 13.0402 13.0402 17.8724 17.8724 21.7498 21.7498 25.1589 25.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 652 PWs) bands (ev): -7.4203 -7.4203 3.5019 3.5019 6.2795 6.2795 6.2909 6.2909 10.6951 10.6951 10.6989 10.6989 11.0887 11.0887 13.0504 13.0504 13.0811 13.0811 17.3384 17.3384 21.7342 21.7342 25.8268 25.8284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3266 ( 662 PWs) bands (ev): -7.4154 -7.4154 3.7056 3.7056 6.1921 6.1921 6.3556 6.3556 10.5834 10.5834 10.7178 10.7178 11.0536 11.0536 12.7625 12.7625 12.8451 12.8451 17.9368 17.9368 21.6253 21.6253 25.1035 25.1035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4491 ( 670 PWs) bands (ev): -7.4002 -7.4002 4.2305 4.2305 6.0145 6.0145 6.5575 6.5575 10.2394 10.2394 10.7723 10.7723 11.0277 11.0277 12.1788 12.1788 12.2691 12.2691 19.0444 19.0444 21.4522 21.4522 23.8592 23.8592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5715 ( 674 PWs) bands (ev): -7.3766 -7.3766 4.6989 4.6989 6.1382 6.1382 6.8559 6.8559 9.7554 9.7554 10.8329 10.8329 11.0197 11.0197 11.5419 11.5419 11.6586 11.6586 19.1379 19.1379 21.9065 21.9065 23.3081 23.3081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9903 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6940 ( 672 PWs) bands (ev): -7.3538 -7.3538 4.7446 4.7446 6.8253 6.8253 7.1617 7.1617 9.2161 9.2161 10.8284 10.8284 10.9189 10.9189 11.0596 11.0596 11.3186 11.3186 18.4389 18.4389 22.2156 22.2156 23.8075 23.8075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774-0.4082 ( 692 PWs) bands (ev): -7.3443 -7.3443 4.7071 4.7071 7.2813 7.2813 7.3244 7.3244 8.8809 8.8809 10.6385 10.6385 10.8733 10.8733 11.0337 11.0337 11.2142 11.2142 18.0909 18.0909 22.2355 22.2355 24.1639 24.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732-0.1225 ( 667 PWs) bands (ev): -8.3933 -8.3933 6.3609 6.3609 7.6200 7.6200 7.7577 7.7577 9.8188 9.8188 10.2823 10.2823 10.4741 10.4741 10.8908 10.8908 11.4918 11.4918 15.3951 15.3951 25.8788 25.8788 28.3544 28.3544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732-0.0000 ( 660 PWs) bands (ev): -8.4890 -8.4890 6.8319 6.8319 7.5730 7.5730 7.9142 7.9142 9.9759 9.9759 10.1911 10.1911 10.3416 10.3416 10.6698 10.6698 11.5177 11.5177 14.8640 14.8640 26.3235 26.3235 28.2866 28.2866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 668 PWs) bands (ev): -8.1324 -8.1324 5.5837 5.5837 7.1712 7.1712 7.3872 7.3872 9.8772 9.8772 10.4818 10.4818 10.7260 10.7260 10.9231 10.9231 12.0260 12.0260 16.5100 16.5100 24.9009 24.9009 25.9565 25.9565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 661 PWs) bands (ev): -7.7860 -7.7860 4.8150 4.8150 6.6176 6.6176 6.8395 6.8395 10.0942 10.0942 10.6300 10.6300 10.8936 10.8936 11.3666 11.3666 12.5552 12.5552 17.6860 17.6860 23.2139 23.2139 24.7057 24.7058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 662 PWs) bands (ev): -7.4824 -7.4824 4.2145 4.2145 6.1864 6.1864 6.4779 6.4779 10.3582 10.3582 10.7130 10.7130 10.9950 10.9950 11.9166 11.9166 12.7583 12.7583 18.5915 18.5915 21.8250 21.8250 24.2015 24.2015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732-0.6124 ( 676 PWs) bands (ev): -7.3599 -7.3599 3.9814 3.9814 6.0333 6.0333 6.3547 6.3547 10.5504 10.5504 10.6755 10.6755 11.0210 11.0210 12.2253 12.2253 12.7167 12.7167 18.9355 18.9355 21.3292 21.3292 24.0575 24.0575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.1633 ( 659 PWs) bands (ev): -8.0235 -8.0235 5.2296 5.2296 6.8718 6.8718 7.1282 7.1282 10.0449 10.0449 10.4834 10.4834 10.7055 10.7055 11.6355 11.6355 12.2088 12.2088 16.6625 16.6625 23.7462 23.7462 26.7407 26.7407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0408 ( 658 PWs) bands (ev): -8.1525 -8.1525 5.6299 5.6299 6.9884 6.9884 7.2580 7.2580 10.1538 10.1538 10.3534 10.3534 10.6098 10.6098 11.2270 11.2270 12.2963 12.2963 16.1844 16.1844 24.3806 24.3806 26.7525 26.7525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 668 PWs) bands (ev): -8.1324 -8.1324 5.5837 5.5837 7.1712 7.1712 7.3872 7.3872 9.8772 9.8772 10.4818 10.4818 10.7260 10.7260 10.9231 10.9231 12.0260 12.0260 16.5100 16.5100 24.9009 24.9009 25.9565 25.9565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 660 PWs) bands (ev): -7.9694 -7.9694 5.1932 5.1932 7.2208 7.2208 7.4092 7.4092 9.5790 9.5790 10.5424 10.5424 10.8552 10.8552 11.0909 11.0909 11.7355 11.7355 17.2794 17.2794 24.4336 24.4336 25.2362 25.2362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2622 0.2622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.3266 ( 670 PWs) bands (ev): -7.7163 -7.7163 4.8253 4.8253 6.9482 6.9482 7.0001 7.0001 9.6725 9.6725 10.6738 10.6738 10.9660 10.9660 11.1136 11.1136 11.9809 11.9809 18.1497 18.1497 23.3736 23.3736 24.0600 24.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 668 PWs) bands (ev): -7.4638 -7.4638 4.6144 4.6144 6.2886 6.2886 6.6665 6.6665 9.9734 9.9734 10.7746 10.7746 11.0106 11.0106 11.3677 11.3677 12.1756 12.1756 19.0728 19.0728 22.1219 22.1219 23.4434 23.4434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 673 PWs) bands (ev): -7.3154 -7.3154 4.5541 4.5541 5.8050 5.8050 6.4419 6.4419 10.3042 10.3042 10.7149 10.7149 11.0063 11.0063 11.6651 11.6651 12.2472 12.2472 20.0316 20.0316 21.1532 21.1532 23.1141 23.1141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9844 0.9844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.5307 ( 675 PWs) bands (ev): -7.3386 -7.3386 4.5334 4.5334 5.8195 5.8195 6.3614 6.3614 10.5038 10.5038 10.6205 10.6205 10.9983 10.9983 11.4863 11.4863 12.5619 12.5619 20.0567 20.0567 21.2996 21.2996 22.8830 22.8830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 673 PWs) bands (ev): -7.5229 -7.5229 4.5803 4.5803 6.2674 6.2674 6.4435 6.4435 10.3082 10.3082 10.7154 10.7154 10.9914 10.9914 11.2445 11.2445 12.7383 12.7383 18.9205 18.9205 22.6546 22.6546 22.9937 22.9937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 661 PWs) bands (ev): -7.7860 -7.7860 4.8150 4.8150 6.6176 6.6176 6.8395 6.8395 10.0942 10.0942 10.6300 10.6300 10.8936 10.8936 11.3666 11.3666 12.5552 12.5552 17.6860 17.6860 23.2139 23.2139 24.7057 24.7057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 658 PWs) bands (ev): -7.6426 -7.6426 4.2390 4.2390 6.3856 6.3856 6.6317 6.6317 10.3346 10.3346 10.6640 10.6640 10.9308 10.9308 12.3277 12.3277 12.6812 12.6812 17.5876 17.5876 22.2335 22.2335 25.6324 25.6326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4041-0.0816 ( 659 PWs) bands (ev): -7.7580 -7.7580 4.5256 4.5256 6.5502 6.5502 6.6556 6.6556 10.3948 10.3948 10.5243 10.5243 10.8551 10.8551 11.9279 11.9279 12.8474 12.8474 17.3116 17.3116 22.6554 22.6554 25.7439 25.7439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0408 ( 661 PWs) bands (ev): -7.7860 -7.7860 4.8150 4.8150 6.6176 6.6176 6.8395 6.8395 10.0942 10.0942 10.6300 10.6300 10.8936 10.8936 11.3666 11.3666 12.5552 12.5552 17.6860 17.6860 23.2139 23.2139 24.7057 24.7057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 670 PWs) bands (ev): -7.7163 -7.7163 4.8253 4.8253 6.9482 6.9482 7.0001 7.0001 9.6725 9.6725 10.6738 10.6738 10.9660 10.9660 11.1136 11.1136 11.9809 11.9809 18.1497 18.1497 23.3736 23.3736 24.0600 24.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 672 PWs) bands (ev): -7.5745 -7.5745 4.7173 4.7173 6.9630 6.9630 7.2214 7.2214 9.3491 9.3491 10.7131 10.7131 10.9805 10.9805 11.1275 11.1275 11.6141 11.6141 18.4230 18.4230 22.6232 22.6232 24.1652 24.1652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.8165 ( 668 PWs) bands (ev): -7.4137 -7.4137 4.7253 4.7253 6.7850 6.7850 6.8218 6.8218 9.5182 9.5182 10.7924 10.7924 10.9783 10.9783 11.1065 11.1065 11.6164 11.6164 18.7675 18.7675 22.2374 22.2374 23.6536 23.6536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.6940 ( 677 PWs) bands (ev): -7.2958 -7.2958 4.9316 4.9316 5.9922 5.9922 6.5916 6.5916 9.9103 9.9103 10.8092 10.8092 10.9914 10.9914 11.2312 11.2312 11.7136 11.7136 19.4724 19.4724 22.0732 22.0732 22.9200 22.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6399 0.6399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.5715 ( 676 PWs) bands (ev): -7.2670 -7.2670 5.1514 5.1514 5.3451 5.3451 6.4213 6.4213 10.2964 10.2964 10.7046 10.7046 11.0077 11.0077 11.3054 11.3054 12.1023 12.1023 20.4168 20.4168 21.6087 21.6087 22.2984 22.2984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 675 PWs) bands (ev): -7.3386 -7.3386 4.5334 4.5334 5.8195 5.8195 6.3614 6.3614 10.5038 10.5038 10.6205 10.6205 10.9983 10.9983 11.4863 11.4863 12.5619 12.5619 20.0567 20.0567 21.2996 21.2996 22.8830 22.8830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 662 PWs) bands (ev): -7.4824 -7.4824 4.2145 4.2145 6.1864 6.1864 6.4779 6.4779 10.3582 10.3582 10.7130 10.7130 10.9950 10.9950 11.9166 11.9166 12.7583 12.7583 18.5915 18.5915 21.8250 21.8250 24.2015 24.2015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1633 ( 662 PWs) bands (ev): -7.4154 -7.4154 3.7056 3.7056 6.1921 6.1921 6.3556 6.3556 10.5834 10.5834 10.7178 10.7178 11.0536 11.0536 12.7625 12.7625 12.8451 12.8451 17.9368 17.9368 21.6253 21.6253 25.1035 25.1036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2858 ( 665 PWs) bands (ev): -7.4628 -7.4628 3.8120 3.8120 6.2856 6.2856 6.3299 6.3299 10.6116 10.6116 10.6556 10.6556 11.0149 11.0149 12.4840 12.4840 13.0402 13.0402 17.8724 17.8724 21.7498 21.7498 25.1589 25.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 662 PWs) bands (ev): -7.4824 -7.4824 4.2145 4.2145 6.1864 6.1864 6.4779 6.4779 10.3582 10.3582 10.7130 10.7130 10.9950 10.9950 11.9166 11.9166 12.7583 12.7583 18.5915 18.5915 21.8250 21.8250 24.2015 24.2015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5307 ( 668 PWs) bands (ev): -7.4638 -7.4638 4.6144 4.6144 6.2886 6.2886 6.6665 6.6665 9.9734 9.9734 10.7746 10.7746 11.0106 11.0106 11.3677 11.3677 12.1756 12.1756 19.0728 19.0728 22.1219 22.1219 23.4434 23.4434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 668 PWs) bands (ev): -7.4137 -7.4137 4.7253 4.7253 6.7850 6.7850 6.8218 6.8218 9.5182 9.5182 10.7924 10.7924 10.9783 10.9783 11.1065 11.1065 11.6164 11.6164 18.7675 18.7675 22.2374 22.2374 23.6536 23.6536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.4491 ( 672 PWs) bands (ev): -7.3538 -7.3538 4.7446 4.7446 6.8253 6.8253 7.1617 7.1617 9.2161 9.2161 10.8284 10.8284 10.9189 10.9189 11.0596 11.0596 11.3186 11.3186 18.4389 18.4389 22.2156 22.2156 23.8075 23.8075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.6351-0.3266 ( 670 PWs) bands (ev): -7.3092 -7.3092 4.8373 4.8373 6.7218 6.7218 6.7561 6.7561 9.4646 9.4646 10.8454 10.8454 10.9320 10.9320 11.0527 11.0527 11.3781 11.3781 18.6969 18.6969 22.2188 22.2188 23.5356 23.5356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.6351-0.2041 ( 677 PWs) bands (ev): -7.2958 -7.2958 4.9316 4.9316 5.9922 5.9922 6.5916 6.5916 9.9103 9.9103 10.8092 10.8092 10.9914 10.9914 11.2312 11.2312 11.7136 11.7136 19.4724 19.4724 22.0732 22.0732 22.9200 22.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6399 0.6399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.0816 ( 673 PWs) bands (ev): -7.3154 -7.3154 4.5541 4.5541 5.8050 5.8050 6.4419 6.4419 10.3042 10.3042 10.7149 10.7149 11.0063 11.0063 11.6651 11.6651 12.2472 12.2472 20.0316 20.0316 21.1532 21.1532 23.1141 23.1141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9844 0.9844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.0408 ( 676 PWs) bands (ev): -7.3599 -7.3599 3.9814 3.9814 6.0333 6.0333 6.3547 6.3547 10.5504 10.5504 10.6755 10.6755 11.0210 11.0210 12.2253 12.2253 12.7167 12.7167 18.9355 18.9355 21.3292 21.3292 24.0575 24.0575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3464-0.2449 ( 674 PWs) bands (ev): -7.6433 -7.6433 4.6265 4.6265 6.4781 6.4781 6.9295 6.9295 9.8750 9.8750 10.7298 10.7298 10.9774 10.9774 11.6309 11.6309 12.1256 12.1256 18.2588 18.2588 22.5875 22.5875 24.3885 24.3885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.1225 ( 661 PWs) bands (ev): -7.7860 -7.7860 4.8150 4.8150 6.6176 6.6176 6.8395 6.8395 10.0942 10.0942 10.6300 10.6300 10.8936 10.8936 11.3666 11.3666 12.5552 12.5552 17.6860 17.6860 23.2139 23.2139 24.7057 24.7057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 660 PWs) bands (ev): -7.8399 -7.8399 4.9472 4.9472 6.6241 6.6241 6.7597 6.7597 10.2820 10.2820 10.6239 10.6239 10.8301 10.8301 11.1175 11.1175 12.8293 12.8293 17.4518 17.4518 23.6568 23.6568 24.4220 24.4220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 668 PWs) bands (ev): -7.4638 -7.4638 4.6144 4.6144 6.2886 6.2886 6.6665 6.6665 9.9734 9.9734 10.7746 10.7746 11.0106 11.0106 11.3677 11.3677 12.1756 12.1756 19.0728 19.0728 22.1219 22.1219 23.4434 23.4434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 668 PWs) bands (ev): -7.3161 -7.3161 4.8398 4.8398 5.9782 5.9782 6.2901 6.2901 10.2690 10.2690 10.6988 10.6988 10.9966 10.9966 11.2261 11.2261 12.1131 12.1131 20.0179 20.0179 21.8576 21.8576 22.7454 22.7454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 676 PWs) bands (ev): -7.2591 -7.2591 5.1204 5.1204 5.6032 5.6032 6.2003 6.2003 10.4867 10.4867 10.5650 10.5650 10.9778 10.9778 11.2614 11.2614 11.9995 11.9995 20.5313 20.5313 21.6928 21.6928 22.5945 22.5945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 670 PWs) bands (ev): -7.4002 -7.4002 4.2305 4.2305 6.0145 6.0145 6.5575 6.5575 10.2394 10.2394 10.7723 10.7723 11.0277 11.0277 12.1788 12.1788 12.2691 12.2691 19.0444 19.0444 21.4522 21.4522 23.8592 23.8592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.6928 0.2449 ( 662 PWs) bands (ev): -7.4824 -7.4824 4.2145 4.2145 6.1864 6.1864 6.4779 6.4779 10.3582 10.3582 10.7130 10.7130 10.9950 10.9950 11.9166 11.9166 12.7583 12.7583 18.5915 18.5915 21.8250 21.8250 24.2015 24.2015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.6928 0.3674 ( 671 PWs) bands (ev): -7.5299 -7.5299 4.4115 4.4115 6.2224 6.2224 6.4038 6.4038 10.4783 10.4783 10.6509 10.6509 10.9554 10.9554 11.4905 11.4905 13.0014 13.0014 18.6365 18.6365 22.2497 22.2497 23.6123 23.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 673 PWs) bands (ev): -7.5229 -7.5229 4.5803 4.5803 6.2674 6.2674 6.4435 6.4435 10.3082 10.3082 10.7154 10.7154 10.9914 10.9914 11.2445 11.2445 12.7383 12.7383 18.9205 18.9205 22.6546 22.6546 22.9937 22.9937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 668 PWs) bands (ev): -7.4638 -7.4638 4.6144 4.6144 6.2886 6.2886 6.6665 6.6665 9.9734 9.9734 10.7746 10.7746 11.0106 11.0106 11.3677 11.3677 12.1756 12.1756 19.0728 19.0728 22.1219 22.1219 23.4434 23.4434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 674 PWs) bands (ev): -7.3766 -7.3766 4.6989 4.6989 6.1382 6.1382 6.8559 6.8559 9.7554 9.7554 10.8329 10.8329 11.0197 11.0197 11.5419 11.5419 11.6586 11.6586 19.1379 19.1379 21.9065 21.9065 23.3081 23.3081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9903 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.3674 ( 677 PWs) bands (ev): -7.2958 -7.2958 4.9316 4.9316 5.9922 5.9922 6.5916 6.5916 9.9103 9.9103 10.8092 10.8092 10.9914 10.9914 11.2312 11.2312 11.7136 11.7136 19.4724 19.4724 22.0732 22.0732 22.9200 22.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6399 0.6399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.2449 ( 674 PWs) bands (ev): -7.2515 -7.2515 5.2315 5.2315 5.8850 5.8850 6.0739 6.0739 10.2575 10.2575 10.7330 10.7330 10.9319 10.9319 11.1047 11.1047 11.7922 11.7922 20.0589 20.0589 22.2850 22.2850 22.6942 22.6942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.1225 ( 676 PWs) bands (ev): -7.2591 -7.2591 5.1204 5.1204 5.6032 5.6032 6.2003 6.2003 10.4867 10.4867 10.5650 10.5650 10.9778 10.9778 11.2614 11.2614 11.9995 11.9995 20.5313 20.5313 21.6928 21.6928 22.5945 22.5945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 673 PWs) bands (ev): -7.3154 -7.3154 4.5541 4.5541 5.8050 5.8050 6.4419 6.4419 10.3042 10.3042 10.7149 10.7149 11.0063 11.0063 11.6651 11.6651 12.2472 12.2472 20.0316 20.0316 21.1532 21.1532 23.1141 23.1141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9844 0.9844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 672 PWs) bands (ev): -7.3545 -7.3545 4.1426 4.1426 5.9376 5.9376 6.3757 6.3757 10.5431 10.5431 10.6696 10.6696 10.9924 10.9924 11.9261 11.9261 12.7794 12.7794 19.2908 19.2908 21.2826 21.2826 23.5681 23.5681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5774 0.2041 ( 676 PWs) bands (ev): -7.3599 -7.3599 3.9814 3.9814 6.0333 6.0333 6.3547 6.3547 10.5504 10.5504 10.6755 10.6755 11.0210 11.0210 12.2253 12.2253 12.7167 12.7167 18.9355 18.9355 21.3292 21.3292 24.0575 24.0575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5774 0.4491 ( 675 PWs) bands (ev): -7.3386 -7.3386 4.5334 4.5334 5.8195 5.8195 6.3614 6.3614 10.5038 10.5038 10.6205 10.6205 10.9983 10.9983 11.4863 11.4863 12.5619 12.5619 20.0567 20.0567 21.2996 21.2996 22.8830 22.8830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 668 PWs) bands (ev): -7.3161 -7.3161 4.8398 4.8398 5.9782 5.9782 6.2901 6.2901 10.2690 10.2690 10.6988 10.6988 10.9966 10.9966 11.2261 11.2261 12.1131 12.1131 20.0179 20.0179 21.8576 21.8576 22.7454 22.7454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 677 PWs) bands (ev): -7.2958 -7.2958 4.9316 4.9316 5.9922 5.9922 6.5916 6.5916 9.9103 9.9103 10.8092 10.8092 10.9914 10.9914 11.2312 11.2312 11.7136 11.7136 19.4724 19.4724 22.0732 22.0732 22.9200 22.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6399 0.6399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 678 PWs) bands (ev): -7.2875 -7.2875 4.9632 4.9632 5.8998 5.8998 6.8457 6.8457 9.7160 9.7160 10.8415 10.8415 11.0139 11.0139 11.3355 11.3355 11.5071 11.5071 19.1891 19.1891 22.2089 22.2089 22.7588 22.7588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.6351 0.0408 ( 675 PWs) bands (ev): -7.2880 -7.2880 4.7971 4.7971 5.5274 5.5274 6.5568 6.5568 10.2016 10.2016 10.7591 10.7591 11.0129 11.0129 11.5064 11.5064 12.2012 12.2012 20.1574 20.1574 21.2339 21.2339 22.6102 22.6102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 673 PWs) bands (ev): -7.3154 -7.3154 4.5541 4.5541 5.8050 5.8050 6.4419 6.4419 10.3042 10.3042 10.7149 10.7149 11.0063 11.0063 11.6651 11.6651 12.2472 12.2472 20.0316 20.0316 21.1532 21.1532 23.1141 23.1141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9844 0.9844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.2858 ( 675 PWs) bands (ev): -7.3386 -7.3386 4.5334 4.5334 5.8195 5.8195 6.3614 6.3614 10.5038 10.5038 10.6205 10.6205 10.9983 10.9983 11.4863 11.4863 12.5619 12.5619 20.0567 20.0567 21.2996 21.2996 22.8830 22.8830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 678 PWs) bands (ev): -7.3478 -7.3478 4.5855 4.5855 5.6910 5.6910 6.4008 6.4008 10.5561 10.5561 10.6191 10.6191 11.0237 11.0237 11.3351 11.3351 12.7504 12.7504 20.0956 20.0956 21.4493 21.4493 22.4475 22.4475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 676 PWs) bands (ev): -7.2670 -7.2670 5.1514 5.1514 5.3451 5.3451 6.4213 6.4213 10.2964 10.2964 10.7046 10.7046 11.0077 11.0077 11.3054 11.3054 12.1023 12.1023 20.4168 20.4168 21.6087 21.6087 22.2984 22.2984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 676 PWs) bands (ev): -7.2591 -7.2591 5.1204 5.1204 5.6032 5.6032 6.2003 6.2003 10.4867 10.4867 10.5650 10.5650 10.9778 10.9778 11.2614 11.2614 11.9995 11.9995 20.5313 20.5313 21.6928 21.6928 22.5945 22.5945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 11.7215 ev ! total energy = -132.89528558 Ry Harris-Foulkes estimate = -132.89528558 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -15.45236671 Ry hartree contribution = 27.32060519 Ry xc contribution = -49.18822461 Ry ewald contribution = -95.57519650 Ry smearing contrib. (-TS) = -0.00010297 Ry convergence has been achieved in 10 iterations Writing output data file NiO.save init_run : 6.56s CPU 17.73s WALL ( 1 calls) electrons : 48.27s CPU 50.98s WALL ( 1 calls) Called by init_run: wfcinit : 1.47s CPU 2.67s WALL ( 1 calls) potinit : 0.19s CPU 1.37s WALL ( 1 calls) Called by electrons: c_bands : 40.99s CPU 41.56s WALL ( 11 calls) sum_band : 6.32s CPU 6.57s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.68s WALL ( 11 calls) v_h : 0.00s CPU 0.02s WALL ( 11 calls) v_xc : 0.05s CPU 0.30s WALL ( 11 calls) newd : 0.50s CPU 0.87s WALL ( 11 calls) mix_rho : 0.28s CPU 1.33s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.10s WALL ( 2668 calls) cegterg : 39.45s CPU 39.49s WALL ( 1276 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.72s WALL ( 1276 calls) addusdens : 0.11s CPU 0.11s WALL ( 11 calls) Called by *egterg: h_psi : 23.56s CPU 25.17s WALL ( 4337 calls) s_psi : 1.35s CPU 1.76s WALL ( 4337 calls) g_psi : 0.02s CPU 0.05s WALL ( 2945 calls) cdiaghg : 7.65s CPU 7.87s WALL ( 4105 calls) cegterg:over : 2.84s CPU 2.22s WALL ( 2945 calls) cegterg:upda : 0.09s CPU 0.15s WALL ( 2945 calls) cegterg:last : 0.03s CPU 0.08s WALL ( 1276 calls) Called by h_psi: h_psi:vloc : 19.80s CPU 21.23s WALL ( 4337 calls) h_psi:vnl : 3.74s CPU 3.91s WALL ( 4337 calls) add_vuspsi : 0.36s CPU 1.14s WALL ( 4337 calls) General routines calbec : 4.60s CPU 3.53s WALL ( 5613 calls) fft : 0.22s CPU 1.13s WALL ( 335 calls) ffts : 0.04s CPU 0.11s WALL ( 88 calls) fftw : 23.28s CPU 24.62s WALL ( 358380 calls) interpolate : 0.10s CPU 0.17s WALL ( 88 calls) Parallel routines fft_scatter : 16.66s CPU 17.86s WALL ( 358803 calls) PWSCF : 1m 3.14s CPU 1m37.82s WALL This run was terminated on: 14:43: 4 24May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=