Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 7:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 7 4 1 72 35 7 Max 8 5 2 74 45 11 Sum 253 163 61 2637 1459 339 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 5.5721 a.u. unit-cell volume = 122.3333 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 4.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 116.0000 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)= 5.572113 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 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: 2637 G-vectors FFT dimensions: ( 20, 20, 20) Smooth grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 14, 12) NL pseudopotentials 0.00 Mb ( 7, 14) Each V/rho on FFT grid 0.01 Mb ( 400) Each G-vector array 0.00 Mb ( 74) G-vector shells 0.00 Mb ( 38) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.01 Mb ( 14, 48) Each subspace H/S matrix 0.00 Mb ( 12, 12) Each matrix 0.01 Mb ( 14, 2, 12) Arrays for rho mixing 0.05 Mb ( 400, 8) Initial potential from superposition of free atoms starting charge 3.99930, renormalised to 4.00000 Starting wfc are 8 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 0.8 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.65E-05, avg # of iterations = 2.3 total cpu time spent up to now is 3.0 secs total energy = -11.76335003 Ry Harris-Foulkes estimate = -11.76424667 Ry estimated scf accuracy < 0.00226481 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-05, avg # of iterations = 1.0 total cpu time spent up to now is 3.6 secs total energy = -11.76341814 Ry Harris-Foulkes estimate = -11.76344524 Ry estimated scf accuracy < 0.00009331 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 2.2 total cpu time spent up to now is 4.4 secs total energy = -11.76342491 Ry Harris-Foulkes estimate = -11.76342484 Ry estimated scf accuracy < 0.00000053 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 2.0 total cpu time spent up to now is 5.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): -5.2391 -5.2391 17.3787 17.3787 17.8908 17.8908 17.8908 17.8908 22.7748 22.7748 22.7748 24.7690 occupation numbers 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 0.1225 ( 172 PWs) bands (ev): -4.9817 -4.9817 15.3684 15.3684 17.1820 17.1820 17.4813 17.4813 22.0117 22.0117 23.4446 23.4447 occupation numbers 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 0.2449 ( 172 PWs) bands (ev): -4.2107 -4.2107 11.4892 11.4892 16.4568 16.4568 16.7489 16.7489 21.3436 21.3436 23.9973 23.9973 occupation numbers 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 0.3674 ( 183 PWs) bands (ev): -2.9353 -2.9353 7.7412 7.7412 15.8697 15.8697 16.1592 16.1592 20.9697 20.9697 22.7878 22.8038 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 177 PWs) bands (ev): -1.2060 -1.2060 4.4855 4.4855 15.5293 15.5293 15.8238 15.8238 20.9171 20.9171 21.7587 21.7612 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 180 PWs) bands (ev): 0.2710 0.2710 2.4949 2.4949 15.4218 15.4218 15.7195 15.7195 20.9865 20.9865 23.2324 23.2325 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0408 ( 172 PWs) bands (ev): -4.9817 -4.9817 15.3684 15.3684 17.1820 17.1820 17.4813 17.4813 22.0117 22.0117 23.4569 23.4585 occupation numbers 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 0.0816 ( 173 PWs) bands (ev): -4.8958 -4.8958 16.0719 16.0719 16.4236 16.4236 16.6400 16.6400 20.5281 20.5281 24.6613 24.6620 occupation numbers 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 0.2041 ( 176 PWs) bands (ev): -4.2957 -4.2957 12.9271 12.9271 15.3106 15.3106 16.3288 16.3288 20.4419 20.4419 22.8508 22.8508 occupation numbers 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 0.3266 ( 186 PWs) bands (ev): -3.1870 -3.1870 9.1388 9.1388 14.6836 14.6836 15.4734 15.4734 20.0617 20.0617 22.8473 22.8473 occupation numbers 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 0.4491 ( 184 PWs) bands (ev): -1.5972 -1.5972 5.7174 5.7174 14.4062 14.4062 14.6485 14.6485 19.3928 19.3928 22.9899 22.9900 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.6532 ( 182 PWs) bands (ev): 0.2180 0.2180 3.0549 3.0549 13.7682 13.7682 14.7538 14.7538 19.3860 19.3860 22.6871 22.6871 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.5307 ( 183 PWs) bands (ev): -0.3514 -0.3514 3.7958 3.7958 13.3016 13.3016 15.3575 15.3575 20.0370 20.0370 22.2331 22.2331 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.4082 ( 183 PWs) bands (ev): -2.1768 -2.1768 6.8065 6.8065 13.2222 13.2222 16.2340 16.2340 21.2865 21.2865 22.3445 22.3445 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.2858 ( 181 PWs) bands (ev): -3.6128 -3.6128 10.3842 10.3842 13.5902 13.5902 17.1669 17.1669 22.3919 22.3919 23.0363 23.0363 occupation numbers 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 0.1155-0.1633 ( 174 PWs) bands (ev): -4.5529 -4.5529 13.9486 13.9486 14.6705 14.6705 17.7309 17.7309 22.2366 22.2366 24.4331 24.4332 occupation numbers 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 0.2309-0.0816 ( 172 PWs) bands (ev): -4.2107 -4.2107 11.4892 11.4892 16.4568 16.4568 16.7489 16.7489 21.3436 21.3436 23.9972 23.9972 occupation numbers 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 0.0408 ( 176 PWs) bands (ev): -4.2957 -4.2957 12.9271 12.9271 15.3106 15.3106 16.3288 16.3288 20.4419 20.4419 22.8508 22.8508 occupation numbers 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 0.1633 ( 182 PWs) bands (ev): -3.8667 -3.8667 13.8922 13.8922 14.2064 14.2064 14.2851 14.2851 18.1812 18.1812 20.0907 20.0907 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2858 ( 182 PWs) bands (ev): -2.9268 -2.9268 10.7892 10.7892 13.3398 13.3398 13.5553 13.5553 17.9669 17.9669 19.5767 19.5767 occupation numbers 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 0.4082 ( 189 PWs) bands (ev): -1.4941 -1.4941 7.3802 7.3802 12.0737 12.0737 13.1286 13.1286 17.4074 17.4074 22.0379 22.0379 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.6940 ( 184 PWs) bands (ev): 0.3189 0.3189 4.4445 4.4445 10.8681 10.8681 13.3187 13.3187 17.4316 17.4316 24.6847 24.6847 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 185 PWs) bands (ev): 0.8651 0.8651 3.7481 3.7481 10.0533 10.0533 13.9832 13.9832 18.0557 18.0557 24.7731 24.7731 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4491 ( 186 PWs) bands (ev): -0.9281 -0.9281 6.3787 6.3787 9.7114 9.7114 15.0551 15.0551 19.2329 19.2329 24.4097 24.4097 occupation numbers 1.0000 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 ( 178 PWs) bands (ev): -2.5081 -2.5081 9.4594 9.4594 10.1690 10.1690 16.3360 16.3360 20.9391 20.9391 24.1759 24.1765 occupation numbers 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 0.2309-0.2041 ( 181 PWs) bands (ev): -3.6128 -3.6128 10.3842 10.3842 13.5902 13.5902 17.1669 17.1669 22.3919 22.3919 23.0363 23.0363 occupation numbers 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 0.3464-0.1225 ( 183 PWs) bands (ev): -2.9353 -2.9353 7.7412 7.7412 15.8697 15.8698 16.1592 16.1592 20.9697 20.9697 22.7987 22.7990 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.0000 ( 186 PWs) bands (ev): -3.1870 -3.1870 9.1388 9.1388 14.6836 14.6836 15.4734 15.4734 20.0617 20.0617 22.8472 22.8472 occupation numbers 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 0.1225 ( 182 PWs) bands (ev): -2.9268 -2.9268 10.7892 10.7892 13.3398 13.3398 13.5553 13.5553 17.9669 17.9669 19.5767 19.5767 occupation numbers 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 0.2449 ( 178 PWs) bands (ev): -2.1568 -2.1568 10.6611 10.6611 12.3989 12.3989 12.6059 12.6059 16.4794 16.4794 16.9319 16.9319 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.3674 ( 186 PWs) bands (ev): -0.8889 -0.8889 8.5081 8.5081 10.5523 10.5523 12.0637 12.0637 16.1018 16.1018 18.0088 18.0088 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.7348 ( 188 PWs) bands (ev): 0.8121 0.8121 6.0898 6.0898 8.4635 8.4635 12.1224 12.1224 16.0642 16.0642 21.1833 21.1833 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.6124 ( 185 PWs) bands (ev): 2.1540 2.1540 4.5152 4.5152 7.1707 7.1707 12.6836 12.6836 16.5878 16.5878 24.8896 24.8896 occupation numbers 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 0.3464-0.4899 ( 186 PWs) bands (ev): 0.7425 0.7425 6.3374 6.3374 6.6913 6.6913 13.7046 13.7046 17.6476 17.6476 26.9536 26.9536 occupation numbers 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 ( 186 PWs) bands (ev): -0.9281 -0.9281 6.3787 6.3787 9.7114 9.7114 15.0551 15.0551 19.2329 19.2329 24.4097 24.4097 occupation numbers 1.0000 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 ( 183 PWs) bands (ev): -2.1768 -2.1768 6.8065 6.8065 13.2222 13.2222 16.2340 16.2340 21.2865 21.2866 22.3444 22.3445 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 177 PWs) bands (ev): -1.2060 -1.2060 4.4855 4.4855 15.5293 15.5293 15.8238 15.8238 20.9171 20.9171 21.7617 21.7617 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0408 ( 184 PWs) bands (ev): -1.5972 -1.5972 5.7174 5.7174 14.4062 14.4062 14.6485 14.6485 19.3928 19.3928 22.9899 22.9899 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 189 PWs) bands (ev): -1.4941 -1.4941 7.3802 7.3802 12.0737 12.0737 13.1286 13.1286 17.4074 17.4074 22.0379 22.0379 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2041 ( 186 PWs) bands (ev): -0.8889 -0.8889 8.5081 8.5081 10.5523 10.5523 12.0637 12.0637 16.1018 16.1018 18.0088 18.0088 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 194 PWs) bands (ev): 0.2103 0.2103 6.8854 6.8854 11.3560 11.3560 11.5638 11.5638 15.3540 15.3540 15.4420 15.4420 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.7757 ( 190 PWs) bands (ev): 1.7460 1.7460 5.2067 5.2067 9.4231 9.4231 11.3696 11.3696 15.2516 15.2516 17.2877 17.2877 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 182 PWs) bands (ev): 2.9834 2.9834 4.5421 4.5421 6.9119 6.9119 11.7833 11.7833 15.6590 15.6590 20.8829 20.8829 occupation numbers 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 ( 185 PWs) bands (ev): 2.1540 2.1540 4.5152 4.5152 7.1707 7.1707 12.6836 12.6836 16.5878 16.5878 24.8896 24.8896 occupation numbers 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 0.4619-0.4082 ( 185 PWs) bands (ev): 0.8651 0.8651 3.7481 3.7481 10.0533 10.0533 13.9832 13.9832 18.0557 18.0557 24.7731 24.7731 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2858 ( 183 PWs) bands (ev): -0.3514 -0.3514 3.7958 3.7958 13.3016 13.3016 15.3575 15.3575 20.0370 20.0370 22.2331 22.2331 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 180 PWs) bands (ev): 0.2710 0.2710 2.4949 2.4949 15.4218 15.4218 15.7195 15.7195 20.9865 20.9865 21.3714 21.3714 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3266 ( 182 PWs) bands (ev): 0.2180 0.2180 3.0549 3.0549 13.7682 13.7682 14.7538 14.7538 19.3860 19.3860 22.6871 22.6871 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4491 ( 184 PWs) bands (ev): 0.3189 0.3189 4.4445 4.4445 10.8682 10.8682 13.3187 13.3187 17.4316 17.4316 24.6847 24.6847 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5715 ( 188 PWs) bands (ev): 0.8121 0.8121 6.0898 6.0898 8.4635 8.4635 12.1224 12.1224 16.0642 16.0642 21.1833 21.1833 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6940 ( 190 PWs) bands (ev): 1.7460 1.7460 5.2067 5.2067 9.4231 9.4231 11.3696 11.3696 15.2516 15.2516 17.2877 17.2877 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 190 PWs) bands (ev): 2.7379 2.7379 3.8232 3.8232 11.0064 11.0064 11.2135 11.2135 14.8945 14.8945 15.1005 15.1005 occupation numbers 1.0000 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 0.1732-0.1225 ( 176 PWs) bands (ev): -4.2957 -4.2957 12.9271 12.9271 15.3106 15.3106 16.3288 16.3288 20.4419 20.4419 22.8508 22.8508 occupation numbers 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 0.1732-0.0000 ( 174 PWs) bands (ev): -4.5529 -4.5529 13.9486 13.9486 14.6705 14.6705 17.7309 17.7309 22.2366 22.2367 23.4382 23.4382 occupation numbers 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 0.2449 ( 182 PWs) bands (ev): -3.5259 -3.5259 11.6517 11.6517 12.4447 12.4447 16.0184 16.0184 20.5372 20.5372 21.2068 21.2068 occupation numbers 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 0.3674 ( 182 PWs) bands (ev): -2.2536 -2.2536 8.3409 8.3409 11.5963 11.5963 14.8495 14.8495 20.1183 20.1183 22.4142 22.4143 occupation numbers 1.0000 1.0000 0.7615 0.7615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.7348 ( 181 PWs) bands (ev): -0.5331 -0.5331 5.1460 5.1460 11.4622 11.4622 13.7070 13.7070 19.7857 19.7857 22.2304 22.2304 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.6124 ( 186 PWs) bands (ev): 0.9211 0.9211 3.1897 3.1897 11.5159 11.5159 13.2031 13.2031 19.7299 19.7299 21.8333 21.8333 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.1633 ( 186 PWs) bands (ev): -3.1870 -3.1870 9.1388 9.1388 14.6836 14.6836 15.4734 15.4734 20.0617 20.0617 22.8472 22.8472 occupation numbers 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 0.2887-0.0408 ( 181 PWs) bands (ev): -3.6128 -3.6128 10.3842 10.3842 13.5902 13.5902 17.1669 17.1669 22.3919 22.3919 23.0363 23.0363 occupation numbers 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 0.0816 ( 182 PWs) bands (ev): -3.5259 -3.5259 11.6517 11.6517 12.4447 12.4447 16.0184 16.0184 20.5372 20.5372 21.2068 21.2069 occupation numbers 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 0.2041 ( 182 PWs) bands (ev): -2.9268 -2.9268 10.7892 10.7892 13.3398 13.3398 13.5553 13.5553 17.9669 17.9669 19.5767 19.5767 occupation numbers 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 0.3266 ( 186 PWs) bands (ev): -1.8228 -1.8228 9.6011 9.6011 10.7312 10.7312 12.6243 12.6243 18.7324 18.7324 18.9058 18.9058 occupation numbers 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 0.2887-0.7757 ( 188 PWs) bands (ev): -0.2471 -0.2471 6.8657 6.8657 9.7017 9.7017 11.4643 11.4643 18.5900 18.5900 21.6574 21.6574 occupation numbers 1.0000 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 ( 187 PWs) bands (ev): 1.5178 1.5178 4.3818 4.3818 8.9090 8.9090 11.3562 11.3562 18.8853 18.8853 23.8666 23.8667 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.5307 ( 184 PWs) bands (ev): 0.9525 0.9525 5.1351 5.1351 8.3114 8.3114 12.0952 12.0952 19.6249 19.6249 23.6226 23.6226 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9655 0.9655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.4082 ( 186 PWs) bands (ev): -0.8340 -0.8340 7.7655 7.7655 8.4321 8.4321 13.3731 13.3731 20.5703 20.5703 23.1696 23.1696 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.2858 ( 182 PWs) bands (ev): -2.2536 -2.2536 8.3409 8.3409 11.5963 11.5963 14.8495 14.8495 20.1183 20.1183 22.4142 22.4143 occupation numbers 1.0000 1.0000 0.7615 0.7615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.2041 ( 184 PWs) bands (ev): -1.5972 -1.5972 5.7174 5.7174 14.4062 14.4062 14.6485 14.6485 19.3928 19.3928 22.9897 22.9898 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.0816 ( 183 PWs) bands (ev): -2.1768 -2.1768 6.8065 6.8065 13.2222 13.2222 16.2340 16.2340 21.2865 21.2865 22.3437 22.3437 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.0408 ( 182 PWs) bands (ev): -2.2536 -2.2536 8.3409 8.3409 11.5963 11.5963 14.8495 14.8495 20.1183 20.1183 22.4142 22.4143 occupation numbers 1.0000 1.0000 0.7615 0.7615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.1633 ( 186 PWs) bands (ev): -1.8228 -1.8228 9.6011 9.6011 10.7312 10.7312 12.6243 12.6243 18.7324 18.7324 18.9058 18.9058 occupation numbers 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 0.2858 ( 186 PWs) bands (ev): -0.8889 -0.8889 8.5081 8.5081 10.5523 10.5523 12.0637 12.0637 16.1018 16.1018 18.0088 18.0088 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.8165 ( 191 PWs) bands (ev): 0.5227 0.5227 6.9344 6.9344 9.6736 9.6736 10.2475 10.2475 17.5156 17.5156 17.8921 17.8921 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.6940 ( 190 PWs) bands (ev): 2.2462 2.2462 5.4444 5.4444 7.3788 7.3788 10.1352 10.1352 17.8818 17.8818 21.1038 21.1038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.5715 ( 187 PWs) bands (ev): 2.5499 2.5499 5.6012 5.6012 5.8858 5.8858 10.8466 10.8466 18.5722 18.5722 24.7931 24.7931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.4491 ( 184 PWs) bands (ev): 0.9525 0.9525 5.1351 5.1351 8.3114 8.3114 12.0952 12.0952 19.6249 19.6249 23.6226 23.6226 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9655 0.9655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.3266 ( 181 PWs) bands (ev): -0.5331 -0.5331 5.1460 5.1460 11.4622 11.4622 13.7070 13.7070 19.7857 19.7857 22.2304 22.2304 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.1633 ( 182 PWs) bands (ev): 0.2180 0.2180 3.0549 3.0549 13.7682 13.7682 14.7538 14.7538 19.3860 19.3860 22.6871 22.6871 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.2858 ( 183 PWs) bands (ev): -0.3514 -0.3514 3.7958 3.7958 13.3016 13.3016 15.3575 15.3575 20.0370 20.0370 22.2331 22.2331 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.4082 ( 181 PWs) bands (ev): -0.5331 -0.5331 5.1460 5.1460 11.4622 11.4622 13.7070 13.7070 19.7857 19.7857 22.2304 22.2304 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.5307 ( 188 PWs) bands (ev): -0.2471 -0.2471 6.8657 6.8657 9.7017 9.7017 11.4643 11.4643 18.5900 18.5900 21.6574 21.6574 occupation numbers 1.0000 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 ( 191 PWs) bands (ev): 0.5227 0.5227 6.9344 6.9344 9.6736 9.6736 10.2475 10.2475 17.5156 17.5156 17.8921 17.8921 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.4491 ( 190 PWs) bands (ev): 1.7460 1.7460 5.2067 5.2067 9.4231 9.4231 11.3696 11.3696 15.2516 15.2516 17.2877 17.2877 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.3266 ( 190 PWs) bands (ev): 2.9326 2.9326 4.1828 4.1828 9.3116 9.3116 9.6475 9.6475 17.1377 17.1377 17.5487 17.5487 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.2041 ( 190 PWs) bands (ev): 2.2462 2.2462 5.4444 5.4444 7.3788 7.3788 10.1352 10.1352 17.8818 17.8818 21.1038 21.1038 occupation numbers 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 = 0.1000-0.6351-0.0816 ( 187 PWs) bands (ev): 1.5178 1.5178 4.3818 4.3818 8.9090 8.9090 11.3562 11.3562 18.8853 18.8853 23.8666 23.8666 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.0408 ( 186 PWs) bands (ev): 0.9211 0.9211 3.1897 3.1897 11.5159 11.5159 13.2031 13.2031 19.7299 19.7299 21.8333 21.8333 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 189 PWs) bands (ev): -1.4941 -1.4941 7.3802 7.3802 12.0737 12.0737 13.1286 13.1286 17.4074 17.4074 22.0379 22.0379 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.1225 ( 182 PWs) bands (ev): -2.2536 -2.2536 8.3409 8.3409 11.5963 11.5963 14.8495 14.8495 20.1183 20.1183 22.4143 22.4143 occupation numbers 1.0000 1.0000 0.7615 0.7615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 178 PWs) bands (ev): -2.5081 -2.5081 9.4594 9.4594 10.1690 10.1690 16.3360 16.3360 20.9391 20.9391 24.1757 24.1757 occupation numbers 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 0.3464-0.8573 ( 188 PWs) bands (ev): -0.2471 -0.2471 6.8657 6.8657 9.7017 9.7017 11.4643 11.4643 18.5900 18.5900 21.6574 21.6574 occupation numbers 1.0000 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 ( 189 PWs) bands (ev): 1.4089 1.4089 6.4879 6.4879 7.3711 7.3711 9.7247 9.7247 20.9147 20.9147 22.2165 22.2165 occupation numbers 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 = 0.2000 0.3464-0.6124 ( 188 PWs) bands (ev): 2.7230 2.7230 5.1673 5.1673 7.0786 7.0786 9.0457 9.0457 21.2187 21.2187 23.6134 23.6134 occupation numbers 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 = 0.2000-0.6928 0.1225 ( 184 PWs) bands (ev): 0.3189 0.3189 4.4445 4.4445 10.8681 10.8681 13.3187 13.3187 17.4316 17.4316 24.6848 24.6848 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.2449 ( 181 PWs) bands (ev): -0.5331 -0.5331 5.1460 5.1460 11.4622 11.4622 13.7070 13.7070 19.7857 19.7857 22.2304 22.2304 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.3674 ( 186 PWs) bands (ev): -0.9281 -0.9281 6.3787 6.3787 9.7114 9.7114 15.0551 15.0551 19.2329 19.2329 24.4097 24.4098 occupation numbers 1.0000 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 ( 186 PWs) bands (ev): -0.8340 -0.8340 7.7655 7.7655 8.4321 8.4321 13.3731 13.3731 20.5703 20.5703 23.1697 23.1697 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.6124 ( 188 PWs) bands (ev): -0.2471 -0.2471 6.8657 6.8657 9.7017 9.7017 11.4643 11.4643 18.5900 18.5900 21.6574 21.6574 occupation numbers 1.0000 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 ( 188 PWs) bands (ev): 0.8121 0.8121 6.0898 6.0898 8.4635 8.4635 12.1224 12.1224 16.0642 16.0642 21.1833 21.1833 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.3674 ( 190 PWs) bands (ev): 2.2462 2.2462 5.4444 5.4444 7.3788 7.3788 10.1352 10.1352 17.8818 17.8818 21.1038 21.1038 occupation numbers 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 = 0.2000-0.6928-0.2449 ( 188 PWs) bands (ev): 3.3252 3.3252 5.2536 5.2536 7.0127 7.0127 8.0941 8.0941 20.8809 20.8809 21.8914 21.8914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.1225 ( 188 PWs) bands (ev): 2.7230 2.7230 5.1673 5.1673 7.0786 7.0786 9.0457 9.0457 21.2187 21.2187 23.6134 23.6134 occupation numbers 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 = 0.2000-0.6928 0.0000 ( 187 PWs) bands (ev): 1.5178 1.5178 4.3818 4.3818 8.9090 8.9090 11.3562 11.3562 18.8853 18.8853 23.8666 23.8666 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 185 PWs) bands (ev): 0.8651 0.8651 3.7481 3.7481 10.0533 10.0533 13.9832 13.9832 18.0557 18.0557 24.7731 24.7731 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.2041 ( 186 PWs) bands (ev): 0.9211 0.9211 3.1897 3.1897 11.5159 11.5159 13.2031 13.2031 19.7299 19.7299 21.8333 21.8333 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.4491 ( 184 PWs) bands (ev): 0.9525 0.9525 5.1351 5.1351 8.3114 8.3114 12.0952 12.0952 19.6249 19.6249 23.6226 23.6226 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9655 0.9655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 189 PWs) bands (ev): 1.4089 1.4089 6.4879 6.4879 7.3711 7.3711 9.7248 9.7248 20.9147 20.9148 22.2165 22.2166 occupation numbers 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 = 0.2000-0.5774-0.5307 ( 190 PWs) bands (ev): 2.2462 2.2462 5.4444 5.4444 7.3788 7.3788 10.1352 10.1352 17.8818 17.8818 21.1038 21.1038 occupation numbers 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 = 0.2000-0.5774-0.4082 ( 182 PWs) bands (ev): 2.9834 2.9834 4.5421 4.5421 6.9119 6.9119 11.7833 11.7833 15.6590 15.6590 20.8829 20.8829 occupation numbers 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 ( 185 PWs) bands (ev): 2.1540 2.1540 4.5152 4.5152 7.1707 7.1707 12.6836 12.6836 16.5878 16.5878 24.8896 24.8896 occupation numbers 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 0.1633 ( 187 PWs) bands (ev): 1.5178 1.5178 4.3818 4.3818 8.9090 8.9090 11.3562 11.3562 18.8853 18.8853 23.8666 23.8666 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.2858 ( 184 PWs) bands (ev): 0.9525 0.9525 5.1351 5.1351 8.3114 8.3114 12.0952 12.0952 19.6249 19.6249 23.6226 23.6226 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9655 0.9655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.4082 ( 186 PWs) bands (ev): 0.7425 0.7425 6.3374 6.3374 6.6913 6.6913 13.7046 13.7046 17.6476 17.6476 26.9536 26.9537 occupation numbers 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 = 0.3000-0.6351-0.3266 ( 187 PWs) bands (ev): 2.5499 2.5499 5.6012 5.6012 5.8858 5.8858 10.8466 10.8466 18.5722 18.5722 24.7931 24.7931 occupation numbers 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 = 0.3000-0.6351-0.2041 ( 188 PWs) bands (ev): 2.7230 2.7230 5.1673 5.1673 7.0786 7.0786 9.0457 9.0457 21.2187 21.2187 23.6134 23.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.3567 ev ! total energy = -11.76342500 Ry Harris-Foulkes estimate = -11.76342500 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 4.07693706 Ry hartree contribution = 0.07415917 Ry xc contribution = -6.60527396 Ry ewald contribution = -9.30917873 Ry smearing contrib. (-TS) = -0.00006854 Ry convergence has been achieved in 4 iterations Writing output data file Ge.save init_run : 0.31s CPU 0.41s WALL ( 1 calls) electrons : 4.08s CPU 4.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.22s CPU 0.29s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 3.75s CPU 4.07s WALL ( 5 calls) sum_band : 0.32s CPU 0.34s WALL ( 5 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 5 calls) v_h : 0.00s CPU 0.00s WALL ( 5 calls) v_xc : 0.00s CPU 0.00s WALL ( 5 calls) newd : 0.00s CPU 0.00s WALL ( 5 calls) mix_rho : 0.00s CPU 0.00s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 1276 calls) cegterg : 3.68s CPU 3.89s WALL ( 580 calls) Called by sum_band: sum_band:bec : 0.04s CPU 0.04s WALL ( 580 calls) addusdens : 0.00s CPU 0.00s WALL ( 5 calls) Called by *egterg: h_psi : 1.40s CPU 1.57s WALL ( 2062 calls) s_psi : 0.01s CPU 0.02s WALL ( 2062 calls) g_psi : 0.00s CPU 0.00s WALL ( 1366 calls) cdiaghg : 2.07s CPU 2.10s WALL ( 1830 calls) cegterg:over : 0.10s CPU 0.11s WALL ( 1366 calls) cegterg:upda : 0.07s CPU 0.08s WALL ( 1366 calls) cegterg:last : 0.04s CPU 0.04s WALL ( 581 calls) cdiaghg:chol : 0.12s CPU 0.14s WALL ( 1830 calls) cdiaghg:inve : 0.03s CPU 0.04s WALL ( 1830 calls) cdiaghg:para : 0.15s CPU 0.18s WALL ( 3660 calls) Called by h_psi: h_psi:vloc : 1.25s CPU 1.47s WALL ( 2062 calls) h_psi:vnl : 0.15s CPU 0.09s WALL ( 2062 calls) add_vuspsi : 0.03s CPU 0.02s WALL ( 2062 calls) General routines calbec : 0.12s CPU 0.08s WALL ( 2642 calls) fft : 0.01s CPU 0.01s WALL ( 149 calls) ffts : 0.00s CPU 0.00s WALL ( 40 calls) fftw : 1.42s CPU 1.65s WALL ( 87344 calls) interpolate : 0.01s CPU 0.00s WALL ( 40 calls) Parallel routines fft_scatter : 1.10s CPU 1.32s WALL ( 87533 calls) PWSCF : 5.46s CPU 7.41s WALL This run was terminated on: 19: 7:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=