Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:52:49 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 24 14 4 475 212 38 Max 26 15 5 477 228 43 Sum 871 517 163 17153 7943 1459 bravais-lattice index = 14 lattice parameter (alat) = 5.8447 a.u. unit-cell volume = 141.1799 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 5.844705 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 W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 W 14.00 183.84000 W( 1.00) C 4.00 12.01070 C( 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: 17153 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 7943 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 62, 26) NL pseudopotentials 0.02 Mb ( 31, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 476) G-vector shells 0.00 Mb ( 167) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 62, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 17.99939, renormalised to 18.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 18.5 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 5.0 secs total energy = -170.32940425 Ry Harris-Foulkes estimate = -170.81933341 Ry estimated scf accuracy < 0.63270498 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-03, avg # of iterations = 2.1 total cpu time spent up to now is 7.7 secs total energy = -170.42015058 Ry Harris-Foulkes estimate = -170.97510936 Ry estimated scf accuracy < 1.29443507 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-03, avg # of iterations = 2.0 total cpu time spent up to now is 10.1 secs total energy = -170.66018471 Ry Harris-Foulkes estimate = -170.66089562 Ry estimated scf accuracy < 0.00343702 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-05, avg # of iterations = 2.6 total cpu time spent up to now is 12.8 secs total energy = -170.66000657 Ry Harris-Foulkes estimate = -170.66065983 Ry estimated scf accuracy < 0.00150210 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-06, avg # of iterations = 2.2 total cpu time spent up to now is 15.3 secs total energy = -170.66029313 Ry Harris-Foulkes estimate = -170.66036035 Ry estimated scf accuracy < 0.00021872 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 1.5 total cpu time spent up to now is 17.4 secs total energy = -170.66026874 Ry Harris-Foulkes estimate = -170.66030360 Ry estimated scf accuracy < 0.00006416 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-07, avg # of iterations = 2.0 total cpu time spent up to now is 19.8 secs total energy = -170.66028098 Ry Harris-Foulkes estimate = -170.66028122 Ry estimated scf accuracy < 0.00000038 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-09, avg # of iterations = 2.7 total cpu time spent up to now is 22.7 secs total energy = -170.66028118 Ry Harris-Foulkes estimate = -170.66028119 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-11, avg # of iterations = 2.7 total cpu time spent up to now is 25.6 secs total energy = -170.66028118 Ry Harris-Foulkes estimate = -170.66028119 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-11, avg # of iterations = 2.0 total cpu time spent up to now is 28.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 965 PWs) bands (ev): -53.2820 -53.2820 -24.5574 -24.5574 -14.6685 -14.6685 -14.6685 -14.6685 6.1237 6.1237 19.0257 19.0257 19.0257 19.0257 19.4887 19.4887 20.6642 20.6642 20.9168 20.9168 20.9168 20.9168 21.1059 21.1059 21.1059 21.1059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.1225 ( 968 PWs) bands (ev): -53.2783 -53.2783 -24.5706 -24.5706 -14.7235 -14.7235 -14.6763 -14.6763 6.4056 6.4056 18.2394 18.2394 18.5478 18.5478 18.8696 18.8696 19.7643 19.7643 19.9426 19.9426 21.2442 21.2442 23.0870 23.0870 23.1127 23.1127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000 0.2449 ( 989 PWs) bands (ev): -53.2687 -53.2687 -24.6053 -24.6053 -14.8639 -14.8639 -14.6969 -14.6969 7.2008 7.2008 16.5887 16.5887 17.2390 17.2390 17.4245 17.4245 20.3851 20.3851 20.4685 20.4685 21.7332 21.7332 25.4625 25.4625 25.4786 25.4786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000 0.3674 ( 980 PWs) bands (ev): -53.2567 -53.2567 -24.6480 -24.6480 -15.0308 -15.0308 -14.7220 -14.7220 8.3753 8.3753 14.8443 14.8443 16.1610 16.1610 16.3288 16.3288 21.4014 21.4014 21.4925 21.4925 22.4154 22.4154 27.8547 27.8547 27.8568 27.8568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 996 PWs) bands (ev): -53.2470 -53.2470 -24.6830 -24.6830 -15.1612 -15.1612 -14.7422 -14.7422 9.7407 9.7407 13.2096 13.2096 15.4924 15.4924 15.6591 15.6591 22.4646 22.4646 22.5546 22.5546 23.4997 23.4997 28.1771 28.1771 29.8780 29.8803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1008 PWs) bands (ev): -53.2433 -53.2433 -24.6964 -24.6964 -15.2099 -15.2099 -14.7500 -14.7500 10.7428 10.7428 12.1353 12.1353 15.2668 15.2668 15.4342 15.4342 22.9876 22.9876 23.0464 23.0464 24.4339 24.4339 26.7588 26.7588 30.8232 30.8238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 968 PWs) bands (ev): -53.2783 -53.2783 -24.5706 -24.5706 -14.7235 -14.7235 -14.6763 -14.6763 6.4056 6.4056 18.2394 18.2394 18.5478 18.5478 18.8696 18.8696 19.7643 19.7643 19.9426 19.9426 21.2442 21.2442 23.0870 23.0870 23.1127 23.1127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1155 0.0816 ( 974 PWs) bands (ev): -53.2771 -53.2771 -24.5750 -24.5750 -14.7260 -14.7260 -14.6947 -14.6947 6.4918 6.4918 17.8685 17.8685 18.6682 18.6682 18.6819 18.6819 19.0421 19.0421 21.2137 21.2137 21.6331 21.6331 21.8535 21.8535 23.9399 23.9399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.1155 0.2041 ( 988 PWs) bands (ev): -53.2694 -53.2694 -24.6024 -24.6024 -14.8325 -14.8325 -14.7161 -14.7161 7.0905 7.0905 16.4572 16.4572 17.5744 17.5744 18.0882 18.0882 19.3787 19.3787 21.0895 21.0895 22.2737 22.2737 23.6585 23.6585 25.6863 25.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 991 PWs) bands (ev): -53.2582 -53.2582 -24.6423 -24.6423 -14.9870 -14.9870 -14.7426 -14.7426 8.0881 8.0881 15.0706 15.0706 16.4347 16.4347 16.9998 16.9998 20.1716 20.1716 21.8556 21.8556 22.8160 22.8160 25.8693 25.8693 27.7998 27.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4491 ( 999 PWs) bands (ev): -53.2478 -53.2478 -24.6797 -24.6797 -15.1256 -15.1256 -14.7680 -14.7680 9.2980 9.2980 13.7018 13.7018 15.7068 15.7068 16.1234 16.1234 21.2111 21.2111 22.7781 22.7781 23.6365 23.6365 27.9773 27.9773 28.7509 28.7509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1003 PWs) bands (ev): -53.2421 -53.2421 -24.7001 -24.7001 -15.1991 -15.1991 -14.7820 -14.7820 10.3710 10.3710 12.5735 12.5735 15.4300 15.4300 15.6465 15.6465 22.3461 22.3461 23.1023 23.1023 24.2446 24.2446 27.6134 27.6134 29.8386 29.8386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1002 PWs) bands (ev): -53.2433 -53.2433 -24.6957 -24.6957 -15.1836 -15.1836 -14.7788 -14.7788 10.1276 10.1276 12.8265 12.8265 15.4595 15.4595 15.7025 15.7025 22.4520 22.4520 22.7900 22.7900 23.9836 23.9836 27.9799 27.9799 29.2235 29.2235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 998 PWs) bands (ev): -53.2510 -53.2510 -24.6682 -24.6682 -15.0848 -15.0848 -14.7589 -14.7589 8.9325 8.9325 14.1543 14.1543 15.8224 15.8224 16.2033 16.2033 21.3443 21.3443 22.1919 22.1919 23.3556 23.3556 27.0146 27.0146 29.7204 29.7204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 984 PWs) bands (ev): -53.2622 -53.2622 -24.6281 -24.6281 -14.9372 -14.9372 -14.7287 -14.7287 7.7484 7.7484 15.7307 15.7307 16.5890 16.5890 16.9610 16.9610 20.3014 20.3014 21.5845 21.5845 22.5203 22.5203 24.8668 24.8668 27.6632 27.6632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.1633 ( 989 PWs) bands (ev): -53.2727 -53.2727 -24.5910 -24.5910 -14.7980 -14.7980 -14.6973 -14.6973 6.8512 6.8512 17.3300 17.3300 17.7040 17.7040 17.8176 17.8176 19.6367 19.6367 20.8346 20.8346 22.0330 22.0330 23.1299 23.1299 25.2990 25.2990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5034 0.5034 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 989 PWs) bands (ev): -53.2687 -53.2687 -24.6053 -24.6053 -14.8639 -14.8639 -14.6969 -14.6969 7.2008 7.2008 16.5887 16.5887 17.2390 17.2390 17.4245 17.4245 20.3851 20.3851 20.4685 20.4685 21.7332 21.7332 25.4625 25.4625 25.4786 25.4786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2309 0.0408 ( 988 PWs) bands (ev): -53.2694 -53.2694 -24.6024 -24.6024 -14.8325 -14.8325 -14.7161 -14.7161 7.0905 7.0905 16.4572 16.4572 17.5744 17.5744 18.0882 18.0882 19.3787 19.3787 21.0895 21.0895 22.2737 22.2737 23.6585 23.6585 25.6863 25.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 990 PWs) bands (ev): -53.2642 -53.2642 -24.6207 -24.6207 -14.8708 -14.8708 -14.7629 -14.7629 7.4147 7.4147 15.5988 15.5988 17.8684 17.8684 18.3433 18.3433 18.6881 18.6881 21.6122 21.6122 23.1084 23.1084 23.4032 23.4032 26.0186 26.0186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 993 PWs) bands (ev): -53.2550 -53.2550 -24.6531 -24.6531 -14.9824 -14.9824 -14.7989 -14.7989 8.0748 8.0748 14.8363 14.8363 16.9404 16.9404 17.9574 17.9574 19.0725 19.0725 22.1814 22.1814 23.7046 23.7046 24.5158 24.5158 27.2953 27.2953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 1005 PWs) bands (ev): -53.2453 -53.2453 -24.6874 -24.6874 -15.1002 -15.1002 -14.8334 -14.8334 8.9004 8.9004 14.2065 14.2065 16.1057 16.1057 17.0601 17.0601 19.9039 19.9039 23.0930 23.0930 24.1079 24.1079 26.0654 26.0654 28.5615 28.5615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1001 PWs) bands (ev): -53.2388 -53.2388 -24.7102 -24.7102 -15.1755 -15.1755 -14.8586 -14.8586 9.6685 9.6685 13.5690 13.5690 15.7376 15.7376 16.3233 16.3233 21.0010 21.0010 23.3329 23.3329 24.2601 24.2601 27.8569 27.8569 28.5902 28.5902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 998 PWs) bands (ev): -53.2381 -53.2381 -24.7129 -24.7129 -15.1850 -15.1850 -14.8616 -14.8616 10.0152 10.0152 13.1911 13.1911 15.6877 15.6877 15.9554 15.9554 22.3080 22.3080 22.6743 22.6743 23.9061 23.9061 27.8145 27.8145 29.8403 29.8403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1002 PWs) bands (ev): -53.2433 -53.2433 -24.6947 -24.6947 -15.1305 -15.1305 -14.8360 -14.8360 9.5464 9.5464 13.6053 13.6053 15.7332 15.7332 16.0358 16.0358 21.6472 21.6472 23.1038 23.1038 23.8529 23.8529 26.1211 26.1211 29.9754 29.9754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 999 PWs) bands (ev): -53.2525 -53.2525 -24.6623 -24.6623 -15.0358 -15.0358 -14.7857 -14.7857 8.6199 8.6199 14.6084 14.6084 16.0294 16.0294 16.3927 16.3927 20.7592 20.7592 22.9094 22.9094 23.4605 23.4605 24.7969 24.7969 29.7030 29.7031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 984 PWs) bands (ev): -53.2622 -53.2622 -24.6281 -24.6281 -14.9372 -14.9372 -14.7287 -14.7287 7.7484 7.7484 15.7307 15.7307 16.5890 16.5890 16.9610 16.9610 20.3014 20.3014 21.5845 21.5845 22.5203 22.5203 24.8668 24.8668 27.6632 27.6632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.1225 ( 980 PWs) bands (ev): -53.2567 -53.2567 -24.6480 -24.6480 -15.0308 -15.0308 -14.7220 -14.7220 8.3753 8.3753 14.8443 14.8443 16.1610 16.1610 16.3288 16.3288 21.4014 21.4014 21.4925 21.4925 22.4154 22.4154 27.8547 27.8547 27.8568 27.8568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.0000 ( 991 PWs) bands (ev): -53.2582 -53.2582 -24.6423 -24.6423 -14.9870 -14.9870 -14.7426 -14.7426 8.0881 8.0881 15.0706 15.0706 16.4347 16.4347 16.9998 16.9998 20.1716 20.1716 21.8556 21.8556 22.8160 22.8160 25.8693 25.8693 27.7998 27.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1225 ( 993 PWs) bands (ev): -53.2550 -53.2550 -24.6531 -24.6531 -14.9824 -14.9824 -14.7989 -14.7989 8.0748 8.0748 14.8363 14.8363 16.9404 16.9404 17.9574 17.9574 19.0725 19.0725 22.1814 22.1814 23.7046 23.7046 24.5158 24.5158 27.2953 27.2953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1010 PWs) bands (ev): -53.2483 -53.2483 -24.6766 -24.6766 -15.0399 -15.0399 -14.8466 -14.8466 8.2600 8.2600 14.7262 14.7262 16.9895 16.9895 18.4822 18.4822 18.8810 18.8810 22.1596 22.1596 24.1499 24.1499 24.5710 24.5710 27.4654 27.4654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.3674 ( 1009 PWs) bands (ev): -53.2406 -53.2406 -24.7034 -24.7034 -15.1187 -15.1187 -14.8867 -14.8867 8.5761 8.5761 14.8411 14.8411 16.4259 16.4259 18.2426 18.2426 19.1986 19.1986 23.0263 23.0263 24.3380 24.3380 24.8890 24.8890 28.3793 28.3793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.7348 ( 1004 PWs) bands (ev): -53.2349 -53.2349 -24.7232 -24.7232 -15.1689 -15.1689 -14.9259 -14.9259 8.9897 8.9897 14.8146 14.8146 16.0108 16.0108 17.3952 17.3952 19.8810 19.8810 23.6323 23.6323 24.3860 24.3860 25.8850 25.8850 28.4445 28.4445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.6124 ( 995 PWs) bands (ev): -53.2333 -53.2333 -24.7285 -24.7285 -15.1780 -15.1780 -14.9429 -14.9429 9.4484 9.4484 14.2918 14.2918 15.8822 15.8822 16.6305 16.6305 20.9093 20.9093 23.1239 23.1239 24.3571 24.3571 27.1739 27.1739 27.9866 27.9866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1003 PWs) bands (ev): -53.2366 -53.2366 -24.7177 -24.7177 -15.1613 -15.1613 -14.9112 -14.9112 9.7531 9.7531 13.6811 13.6811 15.7888 15.7888 16.1287 16.1287 22.2609 22.2609 22.3947 22.3947 24.3836 24.3836 25.9747 25.9747 29.9110 29.9110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.3674 ( 1002 PWs) bands (ev): -53.2433 -53.2433 -24.6947 -24.6947 -15.1305 -15.1305 -14.8360 -14.8360 9.5464 9.5464 13.6053 13.6053 15.7332 15.7332 16.0358 16.0358 21.6472 21.6472 23.1038 23.1038 23.8529 23.8529 26.1211 26.1211 29.9754 29.9754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 998 PWs) bands (ev): -53.2510 -53.2510 -24.6682 -24.6682 -15.0848 -15.0848 -14.7589 -14.7589 8.9325 8.9325 14.1543 14.1543 15.8224 15.8224 16.2033 16.2033 21.3443 21.3443 22.1919 22.1919 23.3556 23.3556 27.0146 27.0146 29.7204 29.7204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 996 PWs) bands (ev): -53.2470 -53.2470 -24.6830 -24.6830 -15.1612 -15.1612 -14.7422 -14.7422 9.7407 9.7407 13.2096 13.2096 15.4924 15.4924 15.6591 15.6591 22.4646 22.4646 22.5546 22.5546 23.4997 23.4997 28.1771 28.1771 29.8778 29.8792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 999 PWs) bands (ev): -53.2478 -53.2478 -24.6797 -24.6797 -15.1256 -15.1256 -14.7680 -14.7680 9.2980 9.2980 13.7018 13.7018 15.7068 15.7068 16.1234 16.1234 21.2111 21.2111 22.7781 22.7781 23.6365 23.6365 27.9773 27.9773 28.7509 28.7509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1005 PWs) bands (ev): -53.2453 -53.2453 -24.6874 -24.6874 -15.1002 -15.1002 -14.8334 -14.8334 8.9004 8.9004 14.2065 14.2065 16.1057 16.1057 17.0601 17.0601 19.9039 19.9039 23.0930 23.0930 24.1079 24.1079 26.0654 26.0654 28.5615 28.5615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1009 PWs) bands (ev): -53.2406 -53.2406 -24.7034 -24.7034 -15.1187 -15.1187 -14.8867 -14.8867 8.5761 8.5761 14.8411 14.8411 16.4259 16.4259 18.2426 18.2426 19.1986 19.1986 23.0263 23.0263 24.3380 24.3380 24.8890 24.8890 28.3793 28.3793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 1006 PWs) bands (ev): -53.2353 -53.2353 -24.7214 -24.7214 -15.1691 -15.1691 -14.9138 -14.9138 8.4196 8.4196 15.4909 15.4909 16.3767 16.3767 18.9393 18.9393 19.3843 19.3843 22.6460 22.6460 24.2310 24.2310 24.7578 24.7578 28.5814 28.5814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1001 PWs) bands (ev): -53.2316 -53.2316 -24.7341 -24.7341 -15.1976 -15.1976 -14.9422 -14.9422 8.5147 8.5147 15.8274 15.8274 16.1928 16.1928 18.6355 18.6355 19.4649 19.4649 23.6050 23.6050 24.1046 24.1046 24.6594 24.6594 27.9489 27.9489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 995 PWs) bands (ev): -53.2308 -53.2308 -24.7367 -24.7367 -15.1889 -15.1889 -14.9665 -14.9665 8.8794 8.8794 15.3539 15.3539 16.1164 16.1164 17.6123 17.6123 19.8169 19.8169 23.6536 23.6536 24.4806 24.4806 25.8592 25.8592 27.2344 27.2344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.5307 ( 995 PWs) bands (ev): -53.2333 -53.2333 -24.7285 -24.7285 -15.1780 -15.1780 -14.9429 -14.9429 9.4484 9.4484 14.2918 14.2918 15.8822 15.8822 16.6305 16.6305 20.9093 20.9093 23.1239 23.1239 24.3571 24.3571 27.1739 27.1739 27.9866 27.9866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 998 PWs) bands (ev): -53.2381 -53.2381 -24.7129 -24.7129 -15.1850 -15.1850 -14.8616 -14.8616 10.0152 10.0152 13.1911 13.1911 15.6877 15.6877 15.9554 15.9554 22.3080 22.3080 22.6743 22.6743 23.9061 23.9061 27.8145 27.8145 29.8403 29.8403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1002 PWs) bands (ev): -53.2433 -53.2433 -24.6957 -24.6957 -15.1836 -15.1836 -14.7788 -14.7788 10.1276 10.1276 12.8265 12.8265 15.4595 15.4595 15.7025 15.7025 22.4520 22.4520 22.7900 22.7900 23.9836 23.9836 27.9799 27.9799 29.2235 29.2235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1008 PWs) bands (ev): -53.2433 -53.2433 -24.6964 -24.6964 -15.2099 -15.2099 -14.7500 -14.7500 10.7428 10.7428 12.1353 12.1353 15.2668 15.2668 15.4342 15.4342 22.9876 22.9876 23.0464 23.0464 24.4339 24.4339 26.7588 26.7588 30.8232 30.8234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1003 PWs) bands (ev): -53.2421 -53.2421 -24.7001 -24.7001 -15.1991 -15.1991 -14.7820 -14.7820 10.3710 10.3710 12.5735 12.5735 15.4300 15.4300 15.6465 15.6465 22.3461 22.3461 23.1023 23.1023 24.2446 24.2446 27.6134 27.6134 29.8386 29.8386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1001 PWs) bands (ev): -53.2388 -53.2388 -24.7102 -24.7102 -15.1755 -15.1755 -14.8586 -14.8586 9.6685 9.6685 13.5690 13.5690 15.7376 15.7376 16.3233 16.3233 21.0010 21.0010 23.3329 23.3329 24.2601 24.2601 27.8569 27.8569 28.5902 28.5902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1004 PWs) bands (ev): -53.2349 -53.2349 -24.7232 -24.7232 -15.1689 -15.1689 -14.9259 -14.9259 8.9897 8.9897 14.8146 14.8146 16.0108 16.0108 17.3952 17.3952 19.8810 19.8810 23.6323 23.6323 24.3860 24.3860 25.8850 25.8850 28.4445 28.4445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6940 ( 1001 PWs) bands (ev): -53.2316 -53.2316 -24.7341 -24.7341 -15.1976 -15.1976 -14.9422 -14.9422 8.5147 8.5147 15.8274 15.8274 16.1928 16.1928 18.6355 18.6355 19.4649 19.4649 23.6050 23.6050 24.1046 24.1046 24.6594 24.6594 27.9489 27.9489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 982 PWs) bands (ev): -53.2303 -53.2303 -24.7382 -24.7382 -15.2167 -15.2167 -14.9392 -14.9392 8.3452 8.3452 16.1611 16.1611 16.2487 16.2487 19.2416 19.2416 19.6885 19.6885 22.8373 22.8373 24.0259 24.0259 24.5841 24.5841 27.5837 27.5837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 988 PWs) bands (ev): -53.2694 -53.2694 -24.6024 -24.6024 -14.8325 -14.8325 -14.7161 -14.7161 7.0905 7.0905 16.4572 16.4572 17.5744 17.5744 18.0882 18.0882 19.3787 19.3787 21.0895 21.0895 22.2737 22.2737 23.6585 23.6585 25.6863 25.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 989 PWs) bands (ev): -53.2727 -53.2727 -24.5910 -24.5910 -14.7980 -14.7980 -14.6973 -14.6973 6.8512 6.8512 17.3300 17.3300 17.7040 17.7040 17.8176 17.8176 19.6367 19.6367 20.8346 20.8346 22.0330 22.0330 23.1299 23.1299 25.2990 25.2990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5034 0.5034 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.2449 ( 987 PWs) bands (ev): -53.2610 -53.2610 -24.6322 -24.6322 -14.9307 -14.9307 -14.7553 -14.7553 7.7569 7.7569 15.3984 15.3984 17.0355 17.0355 17.3037 17.3037 19.6514 19.6514 21.9464 21.9464 23.1732 23.1732 24.0275 24.0275 27.2939 27.2939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1000 0.1732 0.3674 ( 1002 PWs) bands (ev): -53.2506 -53.2506 -24.6693 -24.6693 -15.0557 -15.0557 -14.7968 -14.7968 8.6995 8.6995 14.3881 14.3881 16.1856 16.1856 16.5996 16.5996 20.4032 20.4032 22.7629 22.7629 23.6827 23.6827 25.5020 25.5020 28.9104 28.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1001 PWs) bands (ev): -53.2421 -53.2421 -24.6992 -24.6992 -15.1558 -15.1558 -14.8284 -14.8284 9.6574 9.6574 13.4527 13.4527 15.7070 15.7070 16.1041 16.1041 21.3831 21.3831 23.1269 23.1269 24.0254 24.0254 27.3265 27.3265 29.0117 29.0117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1002 PWs) bands (ev): -53.2388 -53.2388 -24.7106 -24.7106 -15.1935 -15.1935 -14.8403 -14.8403 10.1370 10.1370 12.9876 12.9876 15.6151 15.6151 15.8824 15.8824 22.3426 22.3426 22.6806 22.6806 24.0944 24.0944 28.2817 28.2817 29.3412 29.3412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 991 PWs) bands (ev): -53.2582 -53.2582 -24.6423 -24.6423 -14.9870 -14.9870 -14.7426 -14.7426 8.0881 8.0881 15.0706 15.0706 16.4347 16.4347 16.9998 16.9998 20.1716 20.1716 21.8556 21.8556 22.8160 22.8160 25.8693 25.8693 27.7998 27.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.0408 ( 984 PWs) bands (ev): -53.2622 -53.2622 -24.6281 -24.6281 -14.9372 -14.9372 -14.7287 -14.7287 7.7484 7.7484 15.7307 15.7307 16.5890 16.5890 16.9610 16.9610 20.3014 20.3014 21.5845 21.5845 22.5203 22.5203 24.8668 24.8668 27.6632 27.6632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.0816 ( 987 PWs) bands (ev): -53.2610 -53.2610 -24.6322 -24.6322 -14.9307 -14.9307 -14.7553 -14.7553 7.7569 7.7569 15.3984 15.3984 17.0355 17.0355 17.3037 17.3037 19.6514 19.6514 21.9464 21.9464 23.1732 23.1732 24.0275 24.0275 27.2939 27.2939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1000 0.2887 0.2041 ( 993 PWs) bands (ev): -53.2550 -53.2550 -24.6531 -24.6531 -14.9824 -14.9824 -14.7989 -14.7989 8.0748 8.0748 14.8363 14.8363 16.9404 16.9404 17.9574 17.9574 19.0725 19.0725 22.1814 22.1814 23.7046 23.7046 24.5158 24.5158 27.2953 27.2953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.3266 ( 1001 PWs) bands (ev): -53.2466 -53.2466 -24.6827 -24.6827 -15.0672 -15.0672 -14.8470 -14.8470 8.5841 8.5841 14.5234 14.5234 16.5079 16.5079 17.4124 17.4124 19.6107 19.6107 22.9690 22.9690 24.2199 24.2199 24.7698 24.7698 28.2849 28.2849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1006 PWs) bands (ev): -53.2389 -53.2389 -24.7096 -24.7096 -15.1407 -15.1407 -14.8939 -14.8939 9.1321 9.1321 14.3460 14.3460 16.0072 16.0072 16.7952 16.7952 20.4179 20.4179 23.5155 23.5155 24.3026 24.3026 25.6507 25.6507 28.9106 28.9106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1002 PWs) bands (ev): -53.2348 -53.2348 -24.7235 -24.7235 -15.1756 -15.1756 -14.9218 -14.9218 9.5665 9.5665 14.0346 14.0346 15.8129 15.8129 16.3974 16.3974 21.3501 21.3501 22.9733 22.9733 24.2153 24.2153 27.3881 27.3881 28.1702 28.1702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1004 PWs) bands (ev): -53.2361 -53.2361 -24.7193 -24.7193 -15.1662 -15.1662 -14.9131 -14.9131 9.6954 9.6954 13.7936 13.7936 15.7873 15.7873 16.1819 16.1819 22.0513 22.0513 22.5508 22.5508 24.1941 24.1941 26.5435 26.5435 29.1776 29.1776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2083 0.2083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.4082 ( 1007 PWs) bands (ev): -53.2421 -53.2421 -24.6986 -24.6986 -15.1214 -15.1214 -14.8647 -14.8647 9.3519 9.3519 13.9207 13.9207 15.9441 15.9441 16.1794 16.1794 21.1480 21.1480 23.4207 23.4207 24.2281 24.2281 25.2550 25.2550 29.5718 29.5718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1002 PWs) bands (ev): -53.2506 -53.2506 -24.6693 -24.6693 -15.0557 -15.0557 -14.7968 -14.7968 8.6995 8.6995 14.3881 14.3881 16.1856 16.1856 16.5996 16.5996 20.4032 20.4032 22.7629 22.7629 23.6827 23.6827 25.5020 25.5020 28.9104 28.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 999 PWs) bands (ev): -53.2478 -53.2478 -24.6797 -24.6797 -15.1256 -15.1256 -14.7680 -14.7680 9.2980 9.2980 13.7018 13.7018 15.7068 15.7068 16.1234 16.1234 21.2111 21.2111 22.7781 22.7781 23.6365 23.6365 27.9773 27.9773 28.7509 28.7509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 998 PWs) bands (ev): -53.2510 -53.2510 -24.6682 -24.6682 -15.0848 -15.0848 -14.7589 -14.7589 8.9325 8.9325 14.1543 14.1543 15.8224 15.8224 16.2033 16.2033 21.3443 21.3443 22.1919 22.1919 23.3556 23.3556 27.0146 27.0146 29.7204 29.7204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1002 PWs) bands (ev): -53.2506 -53.2506 -24.6693 -24.6693 -15.0557 -15.0557 -14.7968 -14.7968 8.6995 8.6995 14.3881 14.3881 16.1856 16.1856 16.5996 16.5996 20.4032 20.4032 22.7629 22.7629 23.6827 23.6827 25.5020 25.5020 28.9104 28.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1001 PWs) bands (ev): -53.2466 -53.2466 -24.6827 -24.6827 -15.0672 -15.0672 -14.8470 -14.8470 8.5841 8.5841 14.5234 14.5234 16.5079 16.5079 17.4124 17.4124 19.6107 19.6107 22.9690 22.9690 24.2199 24.2199 24.7698 24.7698 28.2849 28.2849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1009 PWs) bands (ev): -53.2406 -53.2406 -24.7034 -24.7034 -15.1187 -15.1187 -14.8867 -14.8867 8.5761 8.5761 14.8411 14.8411 16.4259 16.4259 18.2426 18.2426 19.1986 19.1986 23.0263 23.0263 24.3380 24.3380 24.8890 24.8890 28.3793 28.3793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.8165 ( 1009 PWs) bands (ev): -53.2349 -53.2349 -24.7231 -24.7231 -15.1645 -15.1645 -14.9286 -14.9286 8.7077 8.7077 15.2680 15.2680 16.1594 16.1594 17.7215 17.7215 19.9011 19.9011 23.6561 23.6561 24.2676 24.2676 24.7496 24.7496 28.5959 28.5959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1004 PWs) bands (ev): -53.2316 -53.2316 -24.7341 -24.7341 -15.1762 -15.1762 -14.9690 -14.9690 8.9958 8.9958 15.2870 15.2870 16.0079 16.0079 16.9693 16.9693 20.5583 20.5583 23.5507 23.5507 24.3490 24.3490 25.5731 25.5731 27.6254 27.6254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.5715 ( 995 PWs) bands (ev): -53.2321 -53.2321 -24.7325 -24.7325 -15.1680 -15.1680 -14.9726 -14.9726 9.3848 9.3848 14.6089 14.6089 15.8707 15.8707 16.5270 16.5270 21.3200 21.3200 22.8779 22.8779 24.4696 24.4696 26.4504 26.4504 27.6272 27.6272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1004 PWs) bands (ev): -53.2361 -53.2361 -24.7193 -24.7193 -15.1662 -15.1662 -14.9131 -14.9131 9.6954 9.6954 13.7936 13.7936 15.7873 15.7873 16.1819 16.1819 22.0513 22.0513 22.5508 22.5508 24.1941 24.1941 26.5435 26.5435 29.1776 29.1776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2083 0.2083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.3266 ( 1001 PWs) bands (ev): -53.2421 -53.2421 -24.6992 -24.6992 -15.1558 -15.1558 -14.8284 -14.8284 9.6574 9.6574 13.4527 13.4527 15.7070 15.7070 16.1041 16.1041 21.3831 21.3831 23.1269 23.1269 24.0254 24.0254 27.3265 27.3265 29.0117 29.0117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1003 PWs) bands (ev): -53.2421 -53.2421 -24.7001 -24.7001 -15.1991 -15.1991 -14.7820 -14.7820 10.3710 10.3710 12.5735 12.5735 15.4300 15.4300 15.6465 15.6465 22.3461 22.3461 23.1023 23.1023 24.2446 24.2446 27.6134 27.6134 29.8386 29.8386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1002 PWs) bands (ev): -53.2433 -53.2433 -24.6957 -24.6957 -15.1836 -15.1836 -14.7788 -14.7788 10.1276 10.1276 12.8265 12.8265 15.4595 15.4595 15.7025 15.7025 22.4520 22.4520 22.7900 22.7900 23.9836 23.9836 27.9799 27.9799 29.2235 29.2235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1001 PWs) bands (ev): -53.2421 -53.2421 -24.6992 -24.6992 -15.1558 -15.1558 -14.8284 -14.8284 9.6574 9.6574 13.4527 13.4527 15.7070 15.7070 16.1041 16.1041 21.3831 21.3831 23.1269 23.1269 24.0254 24.0254 27.3265 27.3265 29.0117 29.0117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1006 PWs) bands (ev): -53.2389 -53.2389 -24.7096 -24.7096 -15.1407 -15.1407 -14.8939 -14.8939 9.1321 9.1321 14.3460 14.3460 16.0072 16.0072 16.7952 16.7952 20.4179 20.4179 23.5155 23.5155 24.3026 24.3026 25.6507 25.6507 28.9106 28.9106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1009 PWs) bands (ev): -53.2349 -53.2349 -24.7231 -24.7231 -15.1645 -15.1645 -14.9286 -14.9286 8.7077 8.7077 15.2680 15.2680 16.1594 16.1594 17.7215 17.7215 19.9011 19.9011 23.6561 23.6561 24.2676 24.2676 24.7496 24.7496 28.5959 28.5959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1001 PWs) bands (ev): -53.2316 -53.2316 -24.7341 -24.7341 -15.1976 -15.1976 -14.9422 -14.9422 8.5147 8.5147 15.8274 15.8274 16.1928 16.1928 18.6355 18.6355 19.4649 19.4649 23.6050 23.6050 24.1046 24.1046 24.6594 24.6594 27.9489 27.9489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 998 PWs) bands (ev): -53.2304 -53.2304 -24.7382 -24.7382 -15.1989 -15.1989 -14.9611 -14.9611 8.6154 8.6154 15.8658 15.8658 16.2581 16.2581 17.7793 17.7793 20.1370 20.1370 23.9000 23.9000 24.0564 24.0564 24.6276 24.6276 27.4808 27.4808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1004 PWs) bands (ev): -53.2316 -53.2316 -24.7341 -24.7341 -15.1762 -15.1762 -14.9690 -14.9690 8.9958 8.9958 15.2870 15.2870 16.0079 16.0079 16.9693 16.9693 20.5583 20.5583 23.5507 23.5507 24.3490 24.3490 25.5731 25.5731 27.6254 27.6254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.0816 ( 1002 PWs) bands (ev): -53.2348 -53.2348 -24.7235 -24.7235 -15.1756 -15.1756 -14.9218 -14.9218 9.5665 9.5665 14.0346 14.0346 15.8129 15.8129 16.3974 16.3974 21.3501 21.3501 22.9733 22.9733 24.2153 24.2153 27.3881 27.3881 28.1702 28.1702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1002 PWs) bands (ev): -53.2388 -53.2388 -24.7106 -24.7106 -15.1935 -15.1935 -14.8403 -14.8403 10.1370 10.1370 12.9876 12.9876 15.6151 15.6151 15.8824 15.8824 22.3426 22.3426 22.6806 22.6806 24.0944 24.0944 28.2817 28.2817 29.3412 29.3412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1005 PWs) bands (ev): -53.2453 -53.2453 -24.6874 -24.6874 -15.1002 -15.1002 -14.8334 -14.8334 8.9004 8.9004 14.2065 14.2065 16.1057 16.1057 17.0601 17.0601 19.9039 19.9039 23.0930 23.0930 24.1079 24.1079 26.0654 26.0654 28.5615 28.5615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1002 PWs) bands (ev): -53.2506 -53.2506 -24.6693 -24.6693 -15.0557 -15.0557 -14.7968 -14.7968 8.6995 8.6995 14.3881 14.3881 16.1856 16.1856 16.5996 16.5996 20.4032 20.4032 22.7629 22.7629 23.6827 23.6827 25.5020 25.5020 28.9104 28.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 999 PWs) bands (ev): -53.2525 -53.2525 -24.6623 -24.6623 -15.0358 -15.0358 -14.7857 -14.7857 8.6199 8.6199 14.6084 14.6084 16.0294 16.0294 16.3927 16.3927 20.7592 20.7592 22.9094 22.9094 23.4605 23.4605 24.7969 24.7969 29.7030 29.7030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1006 PWs) bands (ev): -53.2389 -53.2389 -24.7096 -24.7096 -15.1407 -15.1407 -14.8939 -14.8939 9.1321 9.1321 14.3460 14.3460 16.0072 16.0072 16.7952 16.7952 20.4179 20.4179 23.5155 23.5155 24.3026 24.3026 25.6507 25.6507 28.9106 28.9106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1003 PWs) bands (ev): -53.2336 -53.2336 -24.7273 -24.7273 -15.1585 -15.1585 -14.9584 -14.9584 9.3051 9.3051 14.6786 14.6786 15.8570 15.8570 16.4436 16.4436 21.4188 21.4188 23.0622 23.0622 24.4333 24.4333 25.5362 25.5362 28.3269 28.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1002 PWs) bands (ev): -53.2316 -53.2316 -24.7341 -24.7341 -15.1595 -15.1595 -14.9890 -14.9890 9.3679 9.3679 14.8340 14.8340 15.8032 15.8032 16.3456 16.3456 22.1742 22.1742 22.3546 22.3546 24.3100 24.3100 26.2636 26.2636 27.3076 27.3076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1225 ( 1001 PWs) bands (ev): -53.2388 -53.2388 -24.7102 -24.7102 -15.1755 -15.1755 -14.8586 -14.8586 9.6685 9.6685 13.5690 13.5690 15.7376 15.7376 16.3233 16.3233 21.0010 21.0010 23.3329 23.3329 24.2601 24.2601 27.8569 27.8569 28.5902 28.5902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1001 PWs) bands (ev): -53.2421 -53.2421 -24.6992 -24.6992 -15.1558 -15.1558 -14.8284 -14.8284 9.6574 9.6574 13.4527 13.4527 15.7070 15.7070 16.1041 16.1041 21.3831 21.3831 23.1269 23.1269 24.0254 24.0254 27.3265 27.3265 29.0117 29.0117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1002 PWs) bands (ev): -53.2433 -53.2433 -24.6947 -24.6947 -15.1305 -15.1305 -14.8360 -14.8360 9.5464 9.5464 13.6053 13.6053 15.7332 15.7332 16.0358 16.0358 21.6472 21.6472 23.1038 23.1038 23.8529 23.8529 26.1211 26.1211 29.9754 29.9754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1007 PWs) bands (ev): -53.2421 -53.2421 -24.6986 -24.6986 -15.1214 -15.1214 -14.8647 -14.8647 9.3519 9.3519 13.9207 13.9207 15.9441 15.9441 16.1794 16.1794 21.1480 21.1480 23.4207 23.4207 24.2281 24.2281 25.2550 25.2550 29.5718 29.5718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1006 PWs) bands (ev): -53.2389 -53.2389 -24.7096 -24.7096 -15.1407 -15.1407 -14.8939 -14.8939 9.1321 9.1321 14.3460 14.3460 16.0072 16.0072 16.7952 16.7952 20.4179 20.4179 23.5155 23.5155 24.3026 24.3026 25.6507 25.6507 28.9106 28.9106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1004 PWs) bands (ev): -53.2349 -53.2349 -24.7232 -24.7232 -15.1689 -15.1689 -14.9259 -14.9259 8.9897 8.9897 14.8146 14.8146 16.0108 16.0108 17.3952 17.3952 19.8810 19.8810 23.6323 23.6323 24.3860 24.3860 25.8850 25.8850 28.4445 28.4445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1004 PWs) bands (ev): -53.2316 -53.2316 -24.7341 -24.7341 -15.1762 -15.1762 -14.9690 -14.9690 8.9958 8.9958 15.2870 15.2870 16.0079 16.0079 16.9693 16.9693 20.5583 20.5583 23.5507 23.5507 24.3490 24.3490 25.5731 25.5731 27.6254 27.6254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1006 PWs) bands (ev): -53.2304 -53.2304 -24.7382 -24.7382 -15.1599 -15.1599 -15.0065 -15.0065 9.1454 9.1454 15.6099 15.6099 15.8782 15.8782 16.2080 16.2080 21.6220 21.6220 23.1445 23.1445 24.2867 24.2867 25.3899 25.3899 27.1218 27.1218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1002 PWs) bands (ev): -53.2316 -53.2316 -24.7341 -24.7341 -15.1595 -15.1595 -14.9890 -14.9890 9.3679 9.3679 14.8340 14.8340 15.8032 15.8032 16.3456 16.3456 22.1742 22.1742 22.3546 22.3546 24.3100 24.3100 26.2636 26.2636 27.3076 27.3076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 1002 PWs) bands (ev): -53.2348 -53.2348 -24.7235 -24.7235 -15.1756 -15.1756 -14.9218 -14.9218 9.5665 9.5665 14.0346 14.0346 15.8129 15.8129 16.3974 16.3974 21.3501 21.3501 22.9733 22.9733 24.2153 24.2153 27.3881 27.3881 28.1702 28.1702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 998 PWs) bands (ev): -53.2381 -53.2381 -24.7129 -24.7129 -15.1850 -15.1850 -14.8616 -14.8616 10.0152 10.0152 13.1911 13.1911 15.6877 15.6877 15.9554 15.9554 22.3080 22.3080 22.6743 22.6743 23.9061 23.9061 27.8145 27.8145 29.8403 29.8403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1002 PWs) bands (ev): -53.2388 -53.2388 -24.7106 -24.7106 -15.1935 -15.1935 -14.8403 -14.8403 10.1370 10.1370 12.9876 12.9876 15.6151 15.6151 15.8824 15.8824 22.3426 22.3426 22.6806 22.6806 24.0944 24.0944 28.2817 28.2817 29.3412 29.3412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1004 PWs) bands (ev): -53.2361 -53.2361 -24.7193 -24.7193 -15.1662 -15.1662 -14.9131 -14.9131 9.6954 9.6954 13.7936 13.7936 15.7873 15.7873 16.1819 16.1819 22.0513 22.0513 22.5508 22.5508 24.1941 24.1941 26.5435 26.5435 29.1776 29.1776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2083 0.2083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 1003 PWs) bands (ev): -53.2336 -53.2336 -24.7273 -24.7273 -15.1585 -15.1585 -14.9584 -14.9584 9.3051 9.3051 14.6786 14.6786 15.8570 15.8570 16.4436 16.4436 21.4188 21.4188 23.0622 23.0622 24.4333 24.4333 25.5362 25.5362 28.3269 28.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1004 PWs) bands (ev): -53.2316 -53.2316 -24.7341 -24.7341 -15.1762 -15.1762 -14.9690 -14.9690 8.9958 8.9958 15.2870 15.2870 16.0079 16.0079 16.9693 16.9693 20.5583 20.5583 23.5507 23.5507 24.3490 24.3490 25.5731 25.5731 27.6254 27.6254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 995 PWs) bands (ev): -53.2308 -53.2308 -24.7367 -24.7367 -15.1889 -15.1889 -14.9665 -14.9665 8.8794 8.8794 15.3539 15.3539 16.1164 16.1164 17.6123 17.6123 19.8169 19.8169 23.6536 23.6536 24.4806 24.4806 25.8592 25.8592 27.2344 27.2344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.0408 ( 995 PWs) bands (ev): -53.2333 -53.2333 -24.7285 -24.7285 -15.1780 -15.1780 -14.9429 -14.9429 9.4484 9.4484 14.2918 14.2918 15.8822 15.8822 16.6305 16.6305 20.9093 20.9093 23.1239 23.1239 24.3571 24.3571 27.1739 27.1739 27.9866 27.9866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1002 PWs) bands (ev): -53.2348 -53.2348 -24.7235 -24.7235 -15.1756 -15.1756 -14.9218 -14.9218 9.5665 9.5665 14.0346 14.0346 15.8129 15.8129 16.3974 16.3974 21.3501 21.3501 22.9733 22.9733 24.2153 24.2153 27.3881 27.3881 28.1702 28.1702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1004 PWs) bands (ev): -53.2361 -53.2361 -24.7193 -24.7193 -15.1662 -15.1662 -14.9131 -14.9131 9.6954 9.6954 13.7936 13.7936 15.7873 15.7873 16.1819 16.1819 22.0513 22.0513 22.5508 22.5508 24.1941 24.1941 26.5435 26.5435 29.1776 29.1776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2083 0.2083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.4082 ( 1003 PWs) bands (ev): -53.2366 -53.2366 -24.7177 -24.7177 -15.1613 -15.1613 -14.9112 -14.9112 9.7531 9.7531 13.6811 13.6811 15.7888 15.7888 16.1287 16.1287 22.2609 22.2609 22.3947 22.3947 24.3836 24.3836 25.9747 25.9747 29.9110 29.9110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351-0.3266 ( 995 PWs) bands (ev): -53.2321 -53.2321 -24.7325 -24.7325 -15.1680 -15.1680 -14.9726 -14.9726 9.3848 9.3848 14.6089 14.6089 15.8707 15.8707 16.5270 16.5270 21.3200 21.3200 22.8779 22.8779 24.4696 24.4696 26.4504 26.4504 27.6272 27.6272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1002 PWs) bands (ev): -53.2316 -53.2316 -24.7341 -24.7341 -15.1595 -15.1595 -14.9890 -14.9890 9.3679 9.3679 14.8340 14.8340 15.8032 15.8032 16.3456 16.3456 22.1742 22.1742 22.3546 22.3546 24.3100 24.3100 26.2636 26.2636 27.3076 27.3076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 22.0332 ev ! total energy = -170.66028118 Ry Harris-Foulkes estimate = -170.66028118 Ry estimated scf accuracy < 1.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -10.14467727 Ry hartree contribution = 16.71162011 Ry xc contribution = -44.86741291 Ry ewald contribution = -132.35974471 Ry smearing contrib. (-TS) = -0.00006641 Ry convergence has been achieved in 10 iterations Writing output data file WC.save init_run : 0.91s CPU 1.04s WALL ( 1 calls) electrons : 24.54s CPU 25.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.80s CPU 0.89s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 20.79s CPU 21.86s WALL ( 10 calls) sum_band : 3.56s CPU 3.62s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.01s WALL ( 11 calls) newd : 0.18s CPU 0.17s WALL ( 11 calls) mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 2436 calls) cegterg : 20.30s CPU 20.97s WALL ( 1160 calls) Called by sum_band: sum_band:bec : 1.20s CPU 1.24s WALL ( 1160 calls) addusdens : 0.06s CPU 0.07s WALL ( 10 calls) Called by *egterg: h_psi : 11.47s CPU 11.91s WALL ( 3859 calls) s_psi : 0.33s CPU 0.41s WALL ( 3859 calls) g_psi : 0.01s CPU 0.02s WALL ( 2583 calls) cdiaghg : 7.69s CPU 7.84s WALL ( 3743 calls) cegterg:over : 0.51s CPU 0.53s WALL ( 2583 calls) cegterg:upda : 0.34s CPU 0.36s WALL ( 2583 calls) cegterg:last : 0.22s CPU 0.19s WALL ( 1160 calls) cdiaghg:chol : 0.41s CPU 0.43s WALL ( 3743 calls) cdiaghg:inve : 0.10s CPU 0.09s WALL ( 3743 calls) cdiaghg:para : 0.66s CPU 0.57s WALL ( 7486 calls) Called by h_psi: h_psi:vloc : 10.58s CPU 10.89s WALL ( 3859 calls) h_psi:vnl : 0.88s CPU 1.01s WALL ( 3859 calls) add_vuspsi : 0.44s CPU 0.54s WALL ( 3859 calls) General routines calbec : 0.58s CPU 0.60s WALL ( 5019 calls) fft : 0.03s CPU 0.03s WALL ( 325 calls) ffts : 0.00s CPU 0.00s WALL ( 84 calls) fftw : 11.99s CPU 12.30s WALL ( 377472 calls) interpolate : 0.01s CPU 0.01s WALL ( 84 calls) Parallel routines fft_scatter : 6.51s CPU 6.76s WALL ( 377881 calls) PWSCF : 28.31s CPU 31.72s WALL This run was terminated on: 17:53:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=