Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:53 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 19 11 3 333 143 27 Max 20 12 4 337 156 32 Sum 691 409 139 12051 5329 1037 bravais-lattice index = 14 lattice parameter (alat) = 5.5951 a.u. unit-cell volume = 123.8533 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.595096 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: /users/gautes/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: /users/gautes/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 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: 12051 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 5329 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 38, 24) NL pseudopotentials 0.01 Mb ( 19, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 336) G-vector shells 0.00 Mb ( 124) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 38, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.16 Mb ( 1296, 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 2.5 secs per-process dynamical memory: 17.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 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 = 8.32E-04, avg # of iterations = 2.6 total cpu time spent up to now is 7.0 secs total energy = -132.84551953 Ry Harris-Foulkes estimate = -132.92299937 Ry estimated scf accuracy < 0.12775085 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-04, avg # of iterations = 3.0 total cpu time spent up to now is 9.7 secs total energy = -132.85793340 Ry Harris-Foulkes estimate = -132.92652409 Ry estimated scf accuracy < 0.14058777 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-04, avg # of iterations = 1.3 total cpu time spent up to now is 11.5 secs total energy = -132.88102118 Ry Harris-Foulkes estimate = -132.90322535 Ry estimated scf accuracy < 0.06390534 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-04, avg # of iterations = 2.3 total cpu time spent up to now is 13.6 secs total energy = -132.89404254 Ry Harris-Foulkes estimate = -132.89411248 Ry estimated scf accuracy < 0.00077434 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-06, avg # of iterations = 3.9 total cpu time spent up to now is 17.1 secs total energy = -132.89514974 Ry Harris-Foulkes estimate = -132.89528278 Ry estimated scf accuracy < 0.00044357 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-06, avg # of iterations = 1.0 total cpu time spent up to now is 18.8 secs total energy = -132.89513638 Ry Harris-Foulkes estimate = -132.89516765 Ry estimated scf accuracy < 0.00012623 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-07, avg # of iterations = 2.2 total cpu time spent up to now is 20.9 secs total energy = -132.89514073 Ry Harris-Foulkes estimate = -132.89514879 Ry estimated scf accuracy < 0.00002267 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 2.6 total cpu time spent up to now is 23.1 secs total energy = -132.89514282 Ry Harris-Foulkes estimate = -132.89514387 Ry estimated scf accuracy < 0.00000242 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 3.0 total cpu time spent up to now is 25.6 secs total energy = -132.89514391 Ry Harris-Foulkes estimate = -132.89514390 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-10, avg # of iterations = 2.7 total cpu time spent up to now is 27.9 secs total energy = -132.89514391 Ry Harris-Foulkes estimate = -132.89514393 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-10, avg # of iterations = 1.0 total cpu time spent up to now is 29.6 secs total energy = -132.89514391 Ry Harris-Foulkes estimate = -132.89514391 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 1.8 total cpu time spent up to now is 31.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 645 PWs) bands (ev): -8.8437 -8.8437 8.4445 8.4445 8.4935 8.4935 8.4935 8.4935 9.6817 9.6817 9.6817 9.6817 9.8371 9.8371 10.1490 10.1490 10.1490 10.1490 13.1094 13.1094 29.4621 29.4621 30.5506 30.5506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 673 PWs) bands (ev): -8.7344 -8.7344 7.6553 7.6553 8.0251 8.0251 8.0334 8.0334 9.8110 9.8110 9.8202 9.8202 9.9921 9.9921 10.5835 10.5835 10.6131 10.6131 13.7798 13.7798 27.4094 27.4094 30.1638 30.1639 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 = 0.0000 0.0000 0.2449 ( 661 PWs) bands (ev): -8.4336 -8.4336 6.1920 6.1920 7.3128 7.3128 7.3174 7.3174 10.0154 10.0154 10.0321 10.0321 10.2370 10.2370 11.4017 11.4017 11.4369 11.4369 15.1265 15.1265 24.9207 24.9207 28.7560 28.7565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 664 PWs) bands (ev): -8.0271 -8.0271 4.7983 4.7983 6.7110 6.7110 6.7201 6.7201 10.2668 10.2668 10.2782 10.2782 10.5273 10.5273 12.1625 12.1625 12.1964 12.1964 16.3699 16.3699 22.9318 22.9318 27.1735 27.1745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -7.6622 -7.6622 3.7997 3.7997 6.3241 6.3241 6.3350 6.3350 10.4811 10.4811 10.4820 10.4820 10.8181 10.8181 12.6972 12.6972 12.7289 12.7289 17.0476 17.0476 21.8077 21.8077 26.0438 26.0457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -7.5122 -7.5122 3.4329 3.4329 6.1914 6.1914 6.2028 6.2028 10.5620 10.5620 10.5657 10.5657 10.9513 10.9513 12.8921 12.8921 12.9227 12.9227 17.1811 17.1811 21.5184 21.5184 25.6364 25.6367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 673 PWs) bands (ev): -8.7344 -8.7344 7.6553 7.6553 8.0251 8.0251 8.0334 8.0334 9.8110 9.8110 9.8202 9.8202 9.9921 9.9921 10.5835 10.5835 10.6131 10.6131 13.7798 13.7798 27.4094 27.4094 30.1638 30.1644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 669 PWs) bands (ev): -8.7000 -8.7000 7.2410 7.2410 8.1269 8.1269 8.1652 8.1652 9.6319 9.6319 10.0535 10.0535 10.1149 10.1149 10.2152 10.2152 10.7794 10.7794 14.0635 14.0635 27.5472 27.5472 29.5030 29.5031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 674 PWs) bands (ev): -8.4688 -8.4688 6.2653 6.2653 7.5187 7.5187 7.6551 7.6551 9.6985 9.6985 10.1551 10.1551 10.3445 10.3445 10.7570 10.7570 11.3481 11.3481 15.2098 15.2098 25.6986 25.6986 28.1397 28.1397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 663 PWs) bands (ev): -8.1047 -8.1047 5.1432 5.1432 6.7780 6.7780 7.0318 7.0318 9.9214 9.9214 10.3535 10.3535 10.5727 10.5727 11.4932 11.4932 12.0582 12.0582 16.4764 16.4764 23.5603 23.5603 26.5382 26.5382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.4491 ( 671 PWs) bands (ev): -7.7302 -7.7302 4.1623 4.1623 6.2963 6.2963 6.5400 6.5400 10.2066 10.2066 10.5310 10.5310 10.7953 10.7953 12.1776 12.1776 12.5255 12.5255 17.4102 17.4102 22.0356 22.0356 25.4388 25.4388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 677 PWs) bands (ev): -7.5072 -7.5072 3.6348 3.6348 6.1046 6.1046 6.2665 6.2665 10.4517 10.4517 10.5840 10.5840 10.9165 10.9165 12.6061 12.6061 12.6890 12.6890 17.7736 17.7736 21.4120 21.4120 24.9138 24.9138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 670 PWs) bands (ev): -7.5537 -7.5537 3.7400 3.7400 6.1973 6.1973 6.2411 6.2411 10.4797 10.4797 10.5230 10.5230 10.8784 10.8784 12.3310 12.3310 12.8820 12.8820 17.7061 17.7061 21.5400 21.5400 24.9683 24.9683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 665 PWs) bands (ev): -7.8437 -7.8437 4.4458 4.4458 6.4594 6.4594 6.5641 6.5641 10.2659 10.2659 10.3936 10.3936 10.7205 10.7205 11.7810 11.7810 12.6916 12.6916 17.1307 17.1307 22.4628 22.4628 25.5476 25.5476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 667 PWs) bands (ev): -8.2317 -8.2317 5.5394 5.5394 6.8932 6.8932 7.1610 7.1610 10.0284 10.0284 10.2250 10.2250 10.4786 10.4786 11.0875 11.0875 12.1470 12.1470 15.9985 15.9985 24.1982 24.1982 26.5473 26.5473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 676 PWs) bands (ev): -8.5632 -8.5632 6.7316 6.7316 7.4719 7.4719 7.8107 7.8107 9.8527 9.8527 10.0648 10.0648 10.2152 10.2152 10.5362 10.5362 11.3772 11.3772 14.6798 14.6798 26.1450 26.1450 28.0742 28.0742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -8.4336 -8.4336 6.1920 6.1920 7.3128 7.3128 7.3174 7.3174 10.0154 10.0154 10.0321 10.0321 10.2370 10.2370 11.4017 11.4017 11.4369 11.4369 15.1265 15.1265 24.9207 24.9207 28.7560 28.7570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 674 PWs) bands (ev): -8.4688 -8.4688 6.2653 6.2653 7.5187 7.5187 7.6551 7.6551 9.6985 9.6985 10.1551 10.1551 10.3445 10.3445 10.7570 10.7570 11.3481 11.3481 15.2098 15.2098 25.6986 25.6986 28.1397 28.1397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 673 PWs) bands (ev): -8.3277 -8.3277 5.7348 5.7348 7.6542 7.6542 7.6950 7.6950 9.3957 9.3957 10.2566 10.2566 10.5444 10.5444 10.6556 10.6556 11.2127 11.2127 16.0546 16.0546 25.8697 25.8697 26.5605 26.5605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 670 PWs) bands (ev): -8.0513 -8.0513 5.1086 5.1086 7.1232 7.1232 7.3096 7.3096 9.4625 9.4625 10.4117 10.4117 10.7198 10.7198 10.9541 10.9541 11.5856 11.5856 17.0875 17.0875 24.2435 24.2435 25.0462 25.0462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3127 0.3127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 676 PWs) bands (ev): -7.7304 -7.7304 4.5474 4.5474 6.3879 6.3879 6.8346 6.8346 9.7541 9.7541 10.5961 10.5961 10.8411 10.8411 11.4885 11.4885 11.9731 11.9731 18.0682 18.0682 22.3967 22.3967 24.2016 24.2016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.6940 ( 676 PWs) bands (ev): -7.4915 -7.4915 4.1558 4.1558 5.9285 5.9285 6.4661 6.4661 10.1130 10.1130 10.6377 10.6377 10.8909 10.8909 12.0268 12.0268 12.1195 12.1195 18.8647 18.8647 21.2508 21.2508 23.6725 23.6725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 685 PWs) bands (ev): -7.4467 -7.4467 4.0690 4.0690 5.8522 5.8522 6.2862 6.2862 10.4118 10.4118 10.5366 10.5366 10.8560 10.8560 11.7770 11.7770 12.6240 12.6240 19.1201 19.1201 21.0708 21.0708 23.3825 23.3825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 677 PWs) bands (ev): -7.6192 -7.6192 4.3342 4.3342 6.1349 6.1349 6.3141 6.3141 10.3482 10.3482 10.5177 10.5177 10.8199 10.8199 11.3465 11.3465 12.8436 12.8436 18.4530 18.4530 22.0536 22.0536 23.4239 23.4239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -7.9241 -7.9241 4.8636 4.8636 6.5326 6.5326 6.6677 6.6677 10.1550 10.1550 10.4911 10.4911 10.6973 10.6973 10.9776 10.9776 12.6737 12.6737 17.2643 17.2643 23.4797 23.4797 24.2170 24.2170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 667 PWs) bands (ev): -8.2317 -8.2317 5.5394 5.5394 6.8932 6.8932 7.1610 7.1610 10.0284 10.0284 10.2250 10.2250 10.4786 10.4786 11.0875 11.0875 12.1470 12.1470 15.9985 15.9985 24.1982 24.1982 26.5473 26.5473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 664 PWs) bands (ev): -8.0271 -8.0271 4.7983 4.7983 6.7110 6.7110 6.7201 6.7201 10.2668 10.2668 10.2782 10.2782 10.5273 10.5273 12.1625 12.1625 12.1964 12.1964 16.3699 16.3699 22.9318 22.9318 27.1734 27.1740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 663 PWs) bands (ev): -8.1047 -8.1047 5.1432 5.1432 6.7780 6.7780 7.0318 7.0318 9.9214 9.9214 10.3535 10.3535 10.5727 10.5727 11.4932 11.4932 12.0582 12.0582 16.4764 16.4764 23.5603 23.5603 26.5382 26.5382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.1225 ( 670 PWs) bands (ev): -8.0513 -8.0513 5.1086 5.1086 7.1232 7.1232 7.3096 7.3096 9.4625 9.4625 10.4117 10.4117 10.7198 10.7198 10.9541 10.9541 11.5856 11.5856 17.0875 17.0875 24.2435 24.2435 25.0462 25.0462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3127 0.3127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.2449 ( 665 PWs) bands (ev): -7.8845 -7.8845 4.8414 4.8414 7.3454 7.3454 7.3872 7.3872 9.1001 9.1001 10.3759 10.3759 10.7842 10.7842 10.9059 10.9059 11.3611 11.3611 17.6876 17.6876 23.4193 23.4193 24.7800 24.7800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 682 PWs) bands (ev): -7.6622 -7.6622 4.6387 4.6387 6.8674 6.8674 7.1230 7.1230 9.2359 9.2359 10.5799 10.5799 10.8430 10.8430 10.9899 10.9899 11.4641 11.4641 18.2276 18.2276 22.4317 22.4317 23.9878 23.9878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.7348 ( 680 PWs) bands (ev): -7.4676 -7.4676 4.6213 4.6213 6.0503 6.0503 6.7611 6.7611 9.6363 9.6363 10.6972 10.6972 10.8828 10.8828 11.3998 11.3998 11.5100 11.5100 18.9427 18.9427 21.7190 21.7190 23.1243 23.1243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.6124 ( 681 PWs) bands (ev): -7.3807 -7.3807 4.7191 4.7191 5.4449 5.4449 6.4651 6.4651 10.0756 10.0756 10.6247 10.6247 10.8762 10.8762 11.3602 11.3602 12.0523 12.0523 19.9629 19.9629 21.0444 21.0444 22.4251 22.4251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.4899 ( 682 PWs) bands (ev): -7.4398 -7.4398 4.5084 4.5084 5.6077 5.6077 6.3109 6.3109 10.4243 10.4243 10.4871 10.4871 10.8874 10.8874 11.1917 11.1917 12.5955 12.5955 19.9099 19.9099 21.2471 21.2471 22.2666 22.2666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 677 PWs) bands (ev): -7.6192 -7.6192 4.3342 4.3342 6.1349 6.1349 6.3141 6.3141 10.3482 10.3482 10.5177 10.5177 10.8199 10.8199 11.3465 11.3465 12.8436 12.8436 18.4530 18.4530 22.0536 22.0536 23.4239 23.4239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 665 PWs) bands (ev): -7.8437 -7.8437 4.4458 4.4458 6.4594 6.4594 6.5641 6.5641 10.2659 10.2659 10.3936 10.3936 10.7205 10.7205 11.7810 11.7810 12.6916 12.6916 17.1307 17.1307 22.4628 22.4628 25.5476 25.5476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -7.6622 -7.6622 3.7997 3.7997 6.3241 6.3241 6.3350 6.3350 10.4811 10.4811 10.4820 10.4820 10.8181 10.8181 12.6972 12.6972 12.7289 12.7289 17.0476 17.0476 21.8077 21.8077 26.0436 26.0439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 671 PWs) bands (ev): -7.7302 -7.7302 4.1623 4.1623 6.2963 6.2963 6.5400 6.5400 10.2066 10.2066 10.5310 10.5310 10.7953 10.7953 12.1776 12.1776 12.5255 12.5255 17.4102 17.4102 22.0356 22.0356 25.4387 25.4388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 676 PWs) bands (ev): -7.7304 -7.7304 4.5474 4.5474 6.3879 6.3879 6.8346 6.8346 9.7541 9.7541 10.5961 10.5961 10.8411 10.8411 11.4885 11.4885 11.9731 11.9731 18.0682 18.0682 22.3967 22.3967 24.2016 24.2016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2041 ( 682 PWs) bands (ev): -7.6622 -7.6622 4.6387 4.6387 6.8674 6.8674 7.1230 7.1230 9.2359 9.2359 10.5799 10.5799 10.8430 10.8430 10.9899 10.9899 11.4641 11.4641 18.2276 18.2276 22.4317 22.4317 23.9878 23.9878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 676 PWs) bands (ev): -7.5525 -7.5525 4.6016 4.6016 7.2114 7.2114 7.2539 7.2539 8.8646 8.8646 10.4711 10.4711 10.7843 10.7843 10.9255 10.9255 11.2211 11.2211 18.0684 18.0684 22.1477 22.1477 24.1800 24.1800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 676 PWs) bands (ev): -7.4446 -7.4446 4.6672 4.6672 6.7306 6.7306 7.0634 7.0634 9.1050 9.1050 10.6933 10.6933 10.7819 10.7819 10.9230 10.9230 11.1720 11.1720 18.2466 18.2466 22.0244 22.0244 23.6299 23.6299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -7.3796 -7.3796 4.8847 4.8847 5.8131 5.8131 6.7508 6.7508 9.5976 9.5976 10.7054 10.7054 10.8771 10.8771 11.1900 11.1900 11.3661 11.3661 18.9934 18.9934 22.0203 22.0203 22.5763 22.5763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 681 PWs) bands (ev): -7.3807 -7.3807 4.7191 4.7191 5.4449 5.4449 6.4651 6.4651 10.0756 10.0756 10.6247 10.6247 10.8762 10.8762 11.3602 11.3602 12.0523 12.0523 19.9629 19.9629 21.0444 21.0444 22.4251 22.4251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 685 PWs) bands (ev): -7.4467 -7.4467 4.0690 4.0690 5.8522 5.8522 6.2862 6.2862 10.4118 10.4118 10.5366 10.5366 10.8560 10.8560 11.7770 11.7770 12.6240 12.6240 19.1201 19.1201 21.0708 21.0708 23.3825 23.3825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 670 PWs) bands (ev): -7.5537 -7.5537 3.7400 3.7400 6.1973 6.1973 6.2411 6.2411 10.4797 10.4797 10.5230 10.5230 10.8784 10.8784 12.3310 12.3310 12.8820 12.8820 17.7061 17.7061 21.5400 21.5400 24.9683 24.9683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -7.5122 -7.5122 3.4329 3.4329 6.1914 6.1914 6.2028 6.2028 10.5620 10.5620 10.5657 10.5657 10.9513 10.9513 12.8921 12.8921 12.9227 12.9227 17.1811 17.1811 21.5184 21.5184 25.6361 25.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 677 PWs) bands (ev): -7.5072 -7.5072 3.6348 3.6348 6.1046 6.1046 6.2665 6.2665 10.4517 10.4517 10.5840 10.5840 10.9165 10.9165 12.6061 12.6061 12.6890 12.6890 17.7736 17.7736 21.4120 21.4120 24.9138 24.9138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 676 PWs) bands (ev): -7.4915 -7.4915 4.1558 4.1558 5.9285 5.9285 6.4661 6.4661 10.1130 10.1130 10.6377 10.6377 10.8909 10.8909 12.0268 12.0268 12.1195 12.1195 18.8647 18.8647 21.2508 21.2508 23.6725 23.6725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 680 PWs) bands (ev): -7.4676 -7.4676 4.6213 4.6213 6.0503 6.0503 6.7611 6.7611 9.6363 9.6363 10.6972 10.6972 10.8828 10.8828 11.3998 11.3998 11.5100 11.5100 18.9427 18.9427 21.7190 21.7190 23.1243 23.1243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6940 ( 676 PWs) bands (ev): -7.4446 -7.4446 4.6672 4.6672 6.7306 6.7306 7.0634 7.0634 9.1050 9.1050 10.6933 10.6933 10.7819 10.7819 10.9230 10.9230 11.1720 11.1720 18.2466 18.2466 22.0244 22.0244 23.6299 23.6299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -7.4350 -7.4350 4.6301 4.6301 7.1815 7.1815 7.2243 7.2243 8.7754 8.7754 10.5064 10.5064 10.7353 10.7353 10.8972 10.8972 11.0687 11.0687 17.9011 17.9011 22.0429 22.0429 23.9898 23.9898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 674 PWs) bands (ev): -8.4688 -8.4688 6.2653 6.2653 7.5187 7.5187 7.6551 7.6551 9.6985 9.6985 10.1551 10.1551 10.3445 10.3445 10.7570 10.7570 11.3481 11.3481 15.2098 15.2098 25.6986 25.6986 28.1397 28.1397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 676 PWs) bands (ev): -8.5632 -8.5632 6.7316 6.7316 7.4719 7.4719 7.8107 7.8107 9.8527 9.8527 10.0648 10.0648 10.2152 10.2152 10.5362 10.5362 11.3772 11.3772 14.6798 14.6798 26.1450 26.1450 28.0742 28.0742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -8.2118 -8.2118 5.4947 5.4947 7.0739 7.0739 7.2890 7.2890 9.7565 9.7565 10.3517 10.3517 10.5937 10.5937 10.7865 10.7865 11.8772 11.8772 16.3217 16.3217 24.7237 24.7237 25.7479 25.7479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 666 PWs) bands (ev): -7.8710 -7.8710 4.7331 4.7331 6.5261 6.5261 6.7461 6.7461 9.9700 9.9700 10.4975 10.4975 10.7585 10.7585 11.2250 11.2250 12.4012 12.4012 17.4975 17.4975 23.0261 23.0261 24.5124 24.5124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 671 PWs) bands (ev): -7.5726 -7.5726 4.1392 4.1392 6.0990 6.0990 6.3874 6.3874 10.2299 10.2299 10.5792 10.5792 10.8587 10.8587 11.7687 11.7687 12.6026 12.6026 18.4123 18.4123 21.6241 21.6241 24.0138 24.0138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -7.4523 -7.4523 3.9090 3.9090 5.9473 5.9473 6.2655 6.2655 10.4192 10.4192 10.5428 10.5428 10.8846 10.8846 12.0735 12.0735 12.5623 12.5623 18.7676 18.7676 21.1162 21.1162 23.8708 23.8708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 663 PWs) bands (ev): -8.1047 -8.1047 5.1432 5.1432 6.7780 6.7780 7.0318 7.0318 9.9214 9.9214 10.3535 10.3535 10.5727 10.5727 11.4932 11.4932 12.0582 12.0582 16.4764 16.4764 23.5603 23.5603 26.5382 26.5382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0408 ( 667 PWs) bands (ev): -8.2317 -8.2317 5.5394 5.5394 6.8932 6.8932 7.1610 7.1610 10.0284 10.0284 10.2250 10.2250 10.4786 10.4786 11.0875 11.0875 12.1470 12.1470 15.9985 15.9985 24.1982 24.1982 26.5473 26.5473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -8.2118 -8.2118 5.4947 5.4947 7.0739 7.0739 7.2890 7.2890 9.7565 9.7565 10.3517 10.3517 10.5937 10.5937 10.7865 10.7865 11.8772 11.8772 16.3217 16.3217 24.7237 24.7237 25.7479 25.7479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 670 PWs) bands (ev): -8.0513 -8.0513 5.1086 5.1086 7.1232 7.1232 7.3096 7.3096 9.4625 9.4625 10.4117 10.4117 10.7198 10.7198 10.9541 10.9541 11.5856 11.5856 17.0875 17.0875 24.2435 24.2435 25.0462 25.0462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3127 0.3127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.3266 ( 670 PWs) bands (ev): -7.8021 -7.8021 4.7448 4.7448 6.8524 6.8524 6.9052 6.9052 9.5550 9.5550 10.5407 10.5407 10.8294 10.8294 10.9752 10.9752 11.8300 11.8300 17.9555 17.9555 23.1777 23.1777 23.8827 23.8827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 670 PWs) bands (ev): -7.5537 -7.5537 4.5366 4.5366 6.1999 6.1999 6.5738 6.5738 9.8512 9.8512 10.6398 10.6398 10.8739 10.8739 11.2256 11.2256 12.0245 12.0245 18.8784 18.8784 21.9317 21.9317 23.2612 23.2612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 679 PWs) bands (ev): -7.4078 -7.4078 4.4776 4.4776 5.7206 5.7206 6.3513 6.3513 10.1766 10.1766 10.5813 10.5813 10.8698 10.8698 11.5176 11.5176 12.0977 12.0977 19.8438 19.8438 20.9564 20.9564 22.9292 22.9292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9853 0.9853 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): -7.4308 -7.4308 4.4568 4.4568 5.7352 5.7352 6.2718 6.2718 10.3733 10.3733 10.4884 10.4884 10.8619 10.8619 11.3415 11.3415 12.4089 12.4089 19.8711 19.8711 21.0989 21.0989 22.6999 22.6999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 675 PWs) bands (ev): -7.6121 -7.6121 4.5019 4.5019 6.1795 6.1795 6.3531 6.3531 10.1810 10.1810 10.5810 10.5810 10.8555 10.8555 11.1030 11.1030 12.5828 12.5828 18.7299 18.7299 22.4560 22.4560 22.8151 22.8151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 666 PWs) bands (ev): -7.8710 -7.8710 4.7331 4.7331 6.5261 6.5261 6.7461 6.7461 9.9700 9.9700 10.4975 10.4975 10.7585 10.7585 11.2250 11.2250 12.4012 12.4012 17.4975 17.4975 23.0261 23.0261 24.5124 24.5124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 671 PWs) bands (ev): -7.7302 -7.7302 4.1623 4.1623 6.2963 6.2963 6.5400 6.5400 10.2066 10.2066 10.5310 10.5310 10.7953 10.7953 12.1776 12.1776 12.5255 12.5255 17.4102 17.4102 22.0356 22.0356 25.4387 25.4387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 665 PWs) bands (ev): -7.8437 -7.8437 4.4458 4.4458 6.4594 6.4594 6.5641 6.5641 10.2659 10.2659 10.3936 10.3936 10.7205 10.7205 11.7810 11.7810 12.6916 12.6916 17.1307 17.1307 22.4628 22.4628 25.5476 25.5476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 666 PWs) bands (ev): -7.8710 -7.8710 4.7331 4.7331 6.5261 6.5261 6.7461 6.7461 9.9700 9.9700 10.4975 10.4975 10.7585 10.7585 11.2250 11.2250 12.4012 12.4012 17.4975 17.4975 23.0261 23.0261 24.5124 24.5124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -7.8021 -7.8021 4.7448 4.7448 6.8524 6.8524 6.9052 6.9052 9.5550 9.5550 10.5407 10.5407 10.8294 10.8294 10.9752 10.9752 11.8300 11.8300 17.9555 17.9555 23.1777 23.1777 23.8827 23.8827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 682 PWs) bands (ev): -7.6622 -7.6622 4.6387 4.6387 6.8674 6.8674 7.1230 7.1230 9.2359 9.2359 10.5799 10.5799 10.8430 10.8430 10.9899 10.9899 11.4641 11.4641 18.2276 18.2276 22.4317 22.4317 23.9878 23.9878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.8165 ( 676 PWs) bands (ev): -7.5038 -7.5038 4.6475 4.6475 6.6917 6.6917 6.7266 6.7266 9.4027 9.4027 10.6568 10.6568 10.8410 10.8410 10.9685 10.9685 11.4686 11.4686 18.5722 18.5722 22.0473 22.0473 23.4754 23.4754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 683 PWs) bands (ev): -7.3879 -7.3879 4.8530 4.8530 5.9052 5.9052 6.4990 6.4990 9.7890 9.7890 10.6735 10.6735 10.8545 10.8545 11.0887 11.0887 11.5686 11.5686 19.2742 19.2742 21.8861 21.8861 22.7375 22.7375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6138 0.6138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.5715 ( 676 PWs) bands (ev): -7.3599 -7.3599 5.0708 5.0708 5.2642 5.2642 6.3307 6.3307 10.1691 10.1691 10.5713 10.5713 10.8709 10.8709 11.1614 11.1614 11.9545 11.9545 20.2128 20.2128 21.4259 21.4259 22.1141 22.1141 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 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): -7.4308 -7.4308 4.4568 4.4568 5.7352 5.7352 6.2718 6.2718 10.3733 10.3733 10.4884 10.4884 10.8619 10.8619 11.3415 11.3415 12.4089 12.4089 19.8711 19.8711 21.0989 21.0989 22.6999 22.6999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 671 PWs) bands (ev): -7.5726 -7.5726 4.1392 4.1392 6.0990 6.0990 6.3874 6.3874 10.2299 10.2299 10.5792 10.5792 10.8587 10.8587 11.7687 11.7687 12.6026 12.6026 18.4123 18.4123 21.6241 21.6241 24.0138 24.0138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 677 PWs) bands (ev): -7.5072 -7.5072 3.6348 3.6348 6.1046 6.1046 6.2665 6.2665 10.4517 10.4517 10.5840 10.5840 10.9165 10.9165 12.6061 12.6061 12.6890 12.6890 17.7736 17.7736 21.4120 21.4120 24.9138 24.9138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 670 PWs) bands (ev): -7.5537 -7.5537 3.7400 3.7400 6.1973 6.1973 6.2411 6.2411 10.4797 10.4797 10.5230 10.5230 10.8784 10.8784 12.3310 12.3310 12.8820 12.8820 17.7061 17.7061 21.5400 21.5400 24.9683 24.9683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 671 PWs) bands (ev): -7.5726 -7.5726 4.1392 4.1392 6.0990 6.0990 6.3874 6.3874 10.2299 10.2299 10.5792 10.5792 10.8587 10.8587 11.7687 11.7687 12.6026 12.6026 18.4123 18.4123 21.6241 21.6241 24.0138 24.0138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 670 PWs) bands (ev): -7.5537 -7.5537 4.5366 4.5366 6.1999 6.1999 6.5738 6.5738 9.8512 9.8512 10.6398 10.6398 10.8739 10.8739 11.2256 11.2256 12.0245 12.0245 18.8784 18.8784 21.9317 21.9317 23.2612 23.2612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 676 PWs) bands (ev): -7.5038 -7.5038 4.6475 4.6475 6.6917 6.6917 6.7266 6.7266 9.4027 9.4027 10.6568 10.6568 10.8410 10.8410 10.9685 10.9685 11.4686 11.4686 18.5722 18.5722 22.0473 22.0473 23.4754 23.4754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 676 PWs) bands (ev): -7.4446 -7.4446 4.6672 4.6672 6.7306 6.7306 7.0634 7.0634 9.1050 9.1050 10.6933 10.6933 10.7819 10.7819 10.9230 10.9230 11.1720 11.1720 18.2466 18.2466 22.0244 22.0244 23.6299 23.6299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 674 PWs) bands (ev): -7.4007 -7.4007 4.7595 4.7595 6.6289 6.6289 6.6611 6.6611 9.3501 9.3501 10.7075 10.7075 10.7958 10.7958 10.9156 10.9156 11.2334 11.2334 18.5034 18.5034 22.0282 22.0282 23.3570 23.3570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 683 PWs) bands (ev): -7.3879 -7.3879 4.8530 4.8530 5.9052 5.9052 6.4990 6.4990 9.7890 9.7890 10.6735 10.6735 10.8545 10.8545 11.0887 11.0887 11.5686 11.5686 19.2742 19.2742 21.8861 21.8861 22.7375 22.7375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6138 0.6138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.0816 ( 679 PWs) bands (ev): -7.4078 -7.4078 4.4776 4.4776 5.7206 5.7206 6.3513 6.3513 10.1766 10.1766 10.5813 10.5813 10.8698 10.8698 11.5176 11.5176 12.0977 12.0977 19.8438 19.8438 20.9564 20.9564 22.9292 22.9292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9853 0.9853 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): -7.4523 -7.4523 3.9090 3.9090 5.9473 5.9473 6.2655 6.2655 10.4192 10.4192 10.5428 10.5428 10.8846 10.8846 12.0735 12.0735 12.5623 12.5623 18.7676 18.7676 21.1162 21.1162 23.8708 23.8708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 676 PWs) bands (ev): -7.7304 -7.7304 4.5474 4.5474 6.3879 6.3879 6.8346 6.8346 9.7541 9.7541 10.5961 10.5961 10.8411 10.8411 11.4885 11.4885 11.9731 11.9731 18.0682 18.0682 22.3967 22.3967 24.2016 24.2016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.1225 ( 666 PWs) bands (ev): -7.8710 -7.8710 4.7331 4.7331 6.5261 6.5261 6.7461 6.7461 9.9700 9.9700 10.4975 10.4975 10.7585 10.7585 11.2250 11.2250 12.4012 12.4012 17.4975 17.4975 23.0261 23.0261 24.5124 24.5124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -7.9241 -7.9241 4.8636 4.8636 6.5326 6.5326 6.6677 6.6677 10.1550 10.1550 10.4911 10.4911 10.6973 10.6973 10.9776 10.9776 12.6737 12.6737 17.2643 17.2643 23.4797 23.4797 24.2170 24.2170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 670 PWs) bands (ev): -7.5537 -7.5537 4.5366 4.5366 6.1999 6.1999 6.5738 6.5738 9.8512 9.8512 10.6398 10.6398 10.8739 10.8739 11.2256 11.2256 12.0245 12.0245 18.8784 18.8784 21.9317 21.9317 23.2612 23.2612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 676 PWs) bands (ev): -7.4083 -7.4083 4.7613 4.7613 5.8925 5.8925 6.2003 6.2003 10.1426 10.1426 10.5646 10.5646 10.8596 10.8596 11.0840 11.0840 11.9641 11.9641 19.8167 19.8167 21.6699 21.6699 22.5645 22.5645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 684 PWs) bands (ev): -7.3521 -7.3521 5.0402 5.0402 5.5204 5.5204 6.1112 6.1112 10.3562 10.3562 10.4341 10.4341 10.8408 10.8408 11.1176 11.1176 11.8526 11.8526 20.3240 20.3240 21.5110 21.5110 22.4105 22.4105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 676 PWs) bands (ev): -7.4915 -7.4915 4.1558 4.1558 5.9285 5.9285 6.4661 6.4661 10.1130 10.1130 10.6377 10.6377 10.8909 10.8909 12.0268 12.0268 12.1195 12.1195 18.8647 18.8647 21.2508 21.2508 23.6725 23.6725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 671 PWs) bands (ev): -7.5726 -7.5726 4.1392 4.1392 6.0990 6.0990 6.3874 6.3874 10.2299 10.2299 10.5792 10.5792 10.8587 10.8587 11.7687 11.7687 12.6026 12.6026 18.4123 18.4123 21.6241 21.6241 24.0138 24.0138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 677 PWs) bands (ev): -7.6192 -7.6192 4.3342 4.3342 6.1349 6.1349 6.3141 6.3141 10.3482 10.3482 10.5177 10.5177 10.8199 10.8199 11.3465 11.3465 12.8436 12.8436 18.4530 18.4530 22.0536 22.0536 23.4239 23.4239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 675 PWs) bands (ev): -7.6121 -7.6121 4.5019 4.5019 6.1795 6.1795 6.3531 6.3531 10.1810 10.1810 10.5810 10.5810 10.8555 10.8555 11.1030 11.1030 12.5828 12.5828 18.7299 18.7299 22.4560 22.4560 22.8151 22.8151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 670 PWs) bands (ev): -7.5537 -7.5537 4.5366 4.5366 6.1999 6.1999 6.5738 6.5738 9.8512 9.8512 10.6398 10.6398 10.8739 10.8739 11.2256 11.2256 12.0245 12.0245 18.8784 18.8784 21.9317 21.9317 23.2612 23.2612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 680 PWs) bands (ev): -7.4676 -7.4676 4.6213 4.6213 6.0503 6.0503 6.7611 6.7611 9.6363 9.6363 10.6972 10.6972 10.8828 10.8828 11.3998 11.3998 11.5100 11.5100 18.9427 18.9427 21.7190 21.7190 23.1243 23.1243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.3674 ( 683 PWs) bands (ev): -7.3879 -7.3879 4.8530 4.8530 5.9052 5.9052 6.4990 6.4990 9.7890 9.7890 10.6735 10.6735 10.8545 10.8545 11.0887 11.0887 11.5686 11.5686 19.2742 19.2742 21.8861 21.8861 22.7375 22.7375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6138 0.6138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.2449 ( 682 PWs) bands (ev): -7.3444 -7.3444 5.1513 5.1513 5.8000 5.8000 5.9847 5.9847 10.1312 10.1312 10.5988 10.5988 10.7939 10.7939 10.9638 10.9638 11.6473 11.6473 19.8555 19.8555 22.0990 22.0990 22.5122 22.5122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.1225 ( 684 PWs) bands (ev): -7.3521 -7.3521 5.0402 5.0402 5.5204 5.5204 6.1112 6.1112 10.3562 10.3562 10.4341 10.4341 10.8408 10.8408 11.1176 11.1176 11.8526 11.8526 20.3240 20.3240 21.5110 21.5110 22.4105 22.4105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 679 PWs) bands (ev): -7.4078 -7.4078 4.4776 4.4776 5.7206 5.7206 6.3513 6.3513 10.1766 10.1766 10.5813 10.5813 10.8698 10.8698 11.5176 11.5176 12.0977 12.0977 19.8438 19.8438 20.9564 20.9564 22.9292 22.9292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9853 0.9853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 685 PWs) bands (ev): -7.4467 -7.4467 4.0690 4.0690 5.8522 5.8522 6.2862 6.2862 10.4118 10.4118 10.5366 10.5366 10.8560 10.8560 11.7770 11.7770 12.6240 12.6240 19.1201 19.1201 21.0708 21.0708 23.3825 23.3825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -7.4523 -7.4523 3.9090 3.9090 5.9473 5.9473 6.2655 6.2655 10.4192 10.4192 10.5428 10.5428 10.8846 10.8846 12.0735 12.0735 12.5623 12.5623 18.7676 18.7676 21.1162 21.1162 23.8708 23.8708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -7.4308 -7.4308 4.4568 4.4568 5.7352 5.7352 6.2718 6.2718 10.3733 10.3733 10.4884 10.4884 10.8619 10.8619 11.3415 11.3415 12.4089 12.4089 19.8711 19.8711 21.0989 21.0989 22.6999 22.6999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 676 PWs) bands (ev): -7.4083 -7.4083 4.7613 4.7613 5.8925 5.8925 6.2003 6.2003 10.1426 10.1426 10.5646 10.5646 10.8596 10.8596 11.0840 11.0840 11.9641 11.9641 19.8167 19.8167 21.6699 21.6699 22.5645 22.5645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 683 PWs) bands (ev): -7.3879 -7.3879 4.8530 4.8530 5.9052 5.9052 6.4990 6.4990 9.7890 9.7890 10.6735 10.6735 10.8545 10.8545 11.0887 11.0887 11.5686 11.5686 19.2742 19.2742 21.8861 21.8861 22.7375 22.7375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6138 0.6138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 678 PWs) bands (ev): -7.3796 -7.3796 4.8847 4.8847 5.8131 5.8131 6.7508 6.7508 9.5976 9.5976 10.7054 10.7054 10.8771 10.8771 11.1900 11.1900 11.3661 11.3661 18.9934 18.9934 22.0203 22.0203 22.5763 22.5763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 681 PWs) bands (ev): -7.3807 -7.3807 4.7191 4.7191 5.4449 5.4449 6.4651 6.4651 10.0756 10.0756 10.6247 10.6247 10.8762 10.8762 11.3602 11.3602 12.0523 12.0523 19.9629 19.9629 21.0444 21.0444 22.4251 22.4251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.1633 ( 679 PWs) bands (ev): -7.4078 -7.4078 4.4776 4.4776 5.7206 5.7206 6.3513 6.3513 10.1766 10.1766 10.5813 10.5813 10.8698 10.8698 11.5176 11.5176 12.0977 12.0977 19.8438 19.8438 20.9564 20.9564 22.9292 22.9292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9853 0.9853 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): -7.4308 -7.4308 4.4568 4.4568 5.7352 5.7352 6.2718 6.2718 10.3733 10.3733 10.4884 10.4884 10.8619 10.8619 11.3415 11.3415 12.4089 12.4089 19.8711 19.8711 21.0989 21.0989 22.6999 22.6999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 682 PWs) bands (ev): -7.4398 -7.4398 4.5084 4.5084 5.6077 5.6077 6.3109 6.3109 10.4243 10.4243 10.4871 10.4871 10.8874 10.8874 11.1917 11.1917 12.5955 12.5955 19.9099 19.9099 21.2471 21.2471 22.2666 22.2666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -7.3599 -7.3599 5.0708 5.0708 5.2642 5.2642 6.3307 6.3307 10.1691 10.1691 10.5713 10.5713 10.8709 10.8709 11.1614 11.1614 11.9545 11.9545 20.2128 20.2128 21.4259 21.4259 22.1141 22.1141 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 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 ( 684 PWs) bands (ev): -7.3521 -7.3521 5.0402 5.0402 5.5204 5.5204 6.1112 6.1112 10.3562 10.3562 10.4341 10.4341 10.8408 10.8408 11.1176 11.1176 11.8526 11.8526 20.3240 20.3240 21.5110 21.5110 22.4105 22.4105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 11.5749 ev ! total energy = -132.89514390 Ry Harris-Foulkes estimate = -132.89514391 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -15.82032835 Ry hartree contribution = 27.43296780 Ry xc contribution = -49.17827796 Ry ewald contribution = -95.32939937 Ry smearing contrib. (-TS) = -0.00010603 Ry convergence has been achieved in 12 iterations Writing output data file NiO.save init_run : 0.71s CPU 1.07s WALL ( 1 calls) electrons : 27.80s CPU 29.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.65s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 23.48s CPU 24.52s WALL ( 13 calls) sum_band : 4.12s CPU 4.27s WALL ( 13 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.01s CPU 0.01s WALL ( 13 calls) newd : 0.16s CPU 0.18s WALL ( 13 calls) mix_rho : 0.01s CPU 0.01s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 3132 calls) cegterg : 22.92s CPU 23.77s WALL ( 1508 calls) Called by sum_band: sum_band:bec : 1.52s CPU 1.60s WALL ( 1508 calls) addusdens : 0.06s CPU 0.06s WALL ( 13 calls) Called by *egterg: h_psi : 12.12s CPU 12.49s WALL ( 5210 calls) s_psi : 0.46s CPU 0.44s WALL ( 5210 calls) g_psi : 0.01s CPU 0.01s WALL ( 3586 calls) cdiaghg : 9.30s CPU 9.67s WALL ( 4978 calls) cegterg:over : 0.58s CPU 0.56s WALL ( 3586 calls) cegterg:upda : 0.35s CPU 0.38s WALL ( 3586 calls) cegterg:last : 0.20s CPU 0.21s WALL ( 1514 calls) cdiaghg:chol : 0.52s CPU 0.53s WALL ( 4978 calls) cdiaghg:inve : 0.12s CPU 0.12s WALL ( 4978 calls) cdiaghg:para : 0.67s CPU 0.70s WALL ( 9956 calls) Called by h_psi: h_psi:vloc : 11.06s CPU 11.38s WALL ( 5210 calls) h_psi:vnl : 1.03s CPU 1.09s WALL ( 5210 calls) add_vuspsi : 0.50s CPU 0.58s WALL ( 5210 calls) General routines calbec : 0.65s CPU 0.66s WALL ( 6718 calls) fft : 0.02s CPU 0.03s WALL ( 397 calls) ffts : 0.01s CPU 0.01s WALL ( 104 calls) fftw : 12.76s CPU 13.00s WALL ( 425784 calls) interpolate : 0.01s CPU 0.01s WALL ( 104 calls) Parallel routines fft_scatter : 7.28s CPU 7.46s WALL ( 426285 calls) PWSCF : 31.10s CPU 34.64s WALL This run was terminated on: 20:55:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=