Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:56:15 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 22 13 4 416 183 33 Max 23 14 5 419 194 36 Sum 805 475 151 15009 6735 1243 bravais-lattice index = 14 lattice parameter (alat) = 5.9567 a.u. unit-cell volume = 149.4508 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 327.0000 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)= 5.956682 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Hf 12.00 178.49000 Hf( 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: 15009 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 6735 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 54, 24) NL pseudopotentials 0.02 Mb ( 27, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 419) G-vector shells 0.00 Mb ( 160) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 54, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 15.99815, renormalised to 16.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 17.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 4.5 secs total energy = -137.43140007 Ry Harris-Foulkes estimate = -137.86807921 Ry estimated scf accuracy < 0.59400280 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-03, avg # of iterations = 3.0 total cpu time spent up to now is 7.4 secs total energy = -137.58752834 Ry Harris-Foulkes estimate = -137.93246610 Ry estimated scf accuracy < 0.74882036 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-03, avg # of iterations = 2.1 total cpu time spent up to now is 9.9 secs total energy = -137.71822109 Ry Harris-Foulkes estimate = -137.71880561 Ry estimated scf accuracy < 0.00189183 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12.9 secs total energy = -137.71879435 Ry Harris-Foulkes estimate = -137.71879671 Ry estimated scf accuracy < 0.00010258 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-07, avg # of iterations = 2.4 total cpu time spent up to now is 15.4 secs total energy = -137.71879599 Ry Harris-Foulkes estimate = -137.71880553 Ry estimated scf accuracy < 0.00002319 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 1.9 total cpu time spent up to now is 17.9 secs total energy = -137.71879724 Ry Harris-Foulkes estimate = -137.71879811 Ry estimated scf accuracy < 0.00000169 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 2.4 total cpu time spent up to now is 20.2 secs total energy = -137.71879763 Ry Harris-Foulkes estimate = -137.71879788 Ry estimated scf accuracy < 0.00000049 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 22.4 secs total energy = -137.71879772 Ry Harris-Foulkes estimate = -137.71879773 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 2.0 total cpu time spent up to now is 24.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev): -42.6350 -42.6350 -16.7910 -16.7910 -8.9775 -8.9775 -8.9775 -8.9775 4.8048 4.8048 18.4202 18.4202 18.6585 18.6585 18.6585 18.6585 19.0408 19.0408 19.0408 19.0408 19.3314 19.3315 21.5699 21.5699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1225 ( 866 PWs) bands (ev): -42.6277 -42.6277 -16.8162 -16.8162 -9.0791 -9.0791 -8.9891 -8.9891 5.1125 5.1125 17.1674 17.1674 17.5462 17.5462 17.5462 17.5462 19.5713 19.5713 19.5790 19.5790 19.9965 19.9965 22.7374 22.7595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 842 PWs) bands (ev): -42.6086 -42.6086 -16.8825 -16.8825 -9.3306 -9.3306 -9.0190 -9.0190 5.9558 5.9558 15.3196 15.3196 16.1755 16.1755 16.2154 16.2154 20.3665 20.3665 20.4459 20.4459 20.6618 20.6618 24.9616 25.0124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3674 ( 845 PWs) bands (ev): -42.5851 -42.5851 -16.9667 -16.9667 -9.6172 -9.6172 -9.0563 -9.0563 7.1443 7.1443 13.5296 13.5296 15.1077 15.1077 15.1740 15.1740 21.2610 21.2610 21.7099 21.7099 21.7860 21.7860 27.3898 27.3898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 847 PWs) bands (ev): -42.5659 -42.5659 -17.0357 -17.0357 -9.8319 -9.8319 -9.0859 -9.0859 8.4514 8.4514 11.9425 11.9425 14.4452 14.4452 14.5275 14.5275 22.5324 22.5324 23.0871 23.0871 23.1871 23.1871 26.6027 26.6027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 832 PWs) bands (ev): -42.5585 -42.5585 -17.0617 -17.0617 -9.9100 -9.9100 -9.0969 -9.0969 9.3207 9.3207 10.9964 10.9964 14.2214 14.2214 14.3091 14.3091 23.7850 23.7850 23.7895 23.7895 24.4367 24.4367 24.5296 24.5296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 866 PWs) bands (ev): -42.6277 -42.6277 -16.8162 -16.8162 -9.0791 -9.0791 -8.9891 -8.9891 5.1125 5.1125 17.1674 17.1674 17.5462 17.5462 17.5462 17.5462 19.5713 19.5713 19.5790 19.5790 19.9965 19.9965 22.7373 22.7575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.0816 ( 865 PWs) bands (ev): -42.6253 -42.6253 -16.8244 -16.8244 -9.0840 -9.0840 -9.0215 -9.0215 5.2048 5.2048 16.5296 16.5296 17.6147 17.6147 17.8322 17.8322 18.5843 18.5843 20.4956 20.4956 20.6482 20.6482 21.7470 21.7470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5167 0.5167 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 ( 854 PWs) bands (ev): -42.6102 -42.6102 -16.8768 -16.8768 -9.2751 -9.2751 -9.0547 -9.0547 5.8358 5.8358 15.1526 15.1526 16.5602 16.5602 16.9479 16.9479 18.8857 18.8857 21.1701 21.1701 21.4341 21.4341 23.1961 23.1961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.3266 ( 846 PWs) bands (ev): -42.5881 -42.5881 -16.9541 -16.9541 -9.5426 -9.5426 -9.0948 -9.0948 6.8440 6.8440 13.7749 13.7749 15.3614 15.3614 15.8778 15.8778 19.6848 19.6848 22.1686 22.1686 22.3549 22.3549 25.4458 25.4458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.4491 ( 841 PWs) bands (ev): -42.5675 -42.5675 -17.0271 -17.0271 -9.7732 -9.7732 -9.1332 -9.1332 8.0003 8.0003 12.4466 12.4466 14.6371 14.6371 15.0192 15.0192 20.8191 20.8191 23.3815 23.3815 23.5957 23.5957 27.1130 27.1130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 834 PWs) bands (ev): -42.5561 -42.5561 -17.0671 -17.0671 -9.8925 -9.8925 -9.1542 -9.1542 8.9455 8.9455 11.4319 11.4319 14.3832 14.3832 14.5347 14.5347 22.2923 22.2923 23.8971 23.8971 24.3538 24.3538 25.8901 25.8901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 840 PWs) bands (ev): -42.5586 -42.5586 -17.0586 -17.0586 -9.8680 -9.8680 -9.1493 -9.1493 8.7553 8.7553 11.6324 11.6324 14.3892 14.3892 14.6156 14.6156 22.6007 22.6007 23.0505 23.0505 24.0653 24.0653 26.4406 26.4406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 843 PWs) bands (ev): -42.5738 -42.5738 -17.0047 -17.0047 -9.7070 -9.7070 -9.1188 -9.1188 7.6727 7.6727 12.8547 12.8547 14.7204 14.7204 15.1404 15.1404 21.4708 21.4708 21.6820 21.6820 23.5647 23.5647 26.5376 26.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 845 PWs) bands (ev): -42.5960 -42.5960 -16.9267 -16.9267 -9.4585 -9.4585 -9.0722 -9.0722 6.5139 6.5139 14.3960 14.3960 15.4488 15.4488 15.9353 15.9353 20.3589 20.3589 20.9481 20.9481 22.1727 22.1727 24.4128 24.4128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.1633 ( 851 PWs) bands (ev): -42.6165 -42.6165 -16.8548 -16.8548 -9.2139 -9.2139 -9.0227 -9.0227 5.5886 5.5886 16.0102 16.0102 16.5013 16.5013 16.8644 16.8644 19.6018 19.6018 20.4713 20.4713 20.8731 20.8731 22.8642 22.8642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 842 PWs) bands (ev): -42.6086 -42.6086 -16.8825 -16.8825 -9.3306 -9.3306 -9.0190 -9.0190 5.9558 5.9558 15.3196 15.3196 16.1755 16.1755 16.2154 16.2154 20.3665 20.3665 20.4459 20.4459 20.6618 20.6618 24.9614 24.9616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0408 ( 854 PWs) bands (ev): -42.6102 -42.6102 -16.8768 -16.8768 -9.2751 -9.2751 -9.0547 -9.0547 5.8358 5.8358 15.1526 15.1526 16.5602 16.5602 16.9479 16.9479 18.8857 18.8857 21.1701 21.1701 21.4341 21.4341 23.1961 23.1961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 849 PWs) bands (ev): -42.6000 -42.6000 -16.9110 -16.9110 -9.3411 -9.3411 -9.1351 -9.1351 6.1505 6.1505 14.3152 14.3152 17.0854 17.0854 17.3563 17.3563 17.4896 17.4896 22.1831 22.1831 22.5276 22.5276 22.7579 22.7579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2858 ( 846 PWs) bands (ev): -42.5818 -42.5818 -16.9729 -16.9729 -9.5310 -9.5310 -9.1936 -9.1936 6.7742 6.7742 13.6075 13.6075 16.0231 16.0231 16.7450 16.7450 18.1264 18.1264 22.8051 22.8051 23.5041 23.5041 24.1983 24.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 842 PWs) bands (ev): -42.5627 -42.5627 -17.0384 -17.0384 -9.7272 -9.7272 -9.2490 -9.2490 7.5198 7.5198 13.0443 13.0443 15.0919 15.0919 15.9137 15.9137 19.0663 19.0663 23.9344 23.9344 24.3895 24.3895 25.9170 25.9170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 837 PWs) bands (ev): -42.5498 -42.5498 -17.0823 -17.0823 -9.8515 -9.8515 -9.2896 -9.2896 8.1910 8.1910 12.4678 12.4678 14.7089 14.7089 15.2098 15.2098 20.3679 20.3679 24.2155 24.2155 24.5946 24.5946 27.3292 27.3292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 838 PWs) bands (ev): -42.5483 -42.5483 -17.0878 -17.0878 -9.8695 -9.8695 -9.2939 -9.2939 8.5220 8.5220 12.0910 12.0910 14.6456 14.6456 14.8762 14.8762 22.0638 22.0638 23.2512 23.2512 23.5876 23.5876 27.5822 27.5822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 839 PWs) bands (ev): -42.5587 -42.5587 -17.0531 -17.0531 -9.7826 -9.7826 -9.2511 -9.2511 8.1864 8.1864 12.3812 12.3812 14.6325 14.6325 15.0254 15.0254 21.9784 21.9784 22.5312 22.5312 23.9148 23.9148 25.9926 25.9926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 837 PWs) bands (ev): -42.5769 -42.5769 -16.9915 -16.9915 -9.6262 -9.6262 -9.1674 -9.1674 7.3621 7.3621 13.2845 13.2845 14.8978 14.8978 15.4070 15.4070 20.9163 20.9163 21.9566 21.9566 23.6430 23.6430 24.6411 24.6411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 845 PWs) bands (ev): -42.5960 -42.5960 -16.9267 -16.9267 -9.4585 -9.4585 -9.0722 -9.0722 6.5139 6.5139 14.3960 14.3960 15.4488 15.4488 15.9353 15.9353 20.3589 20.3589 20.9481 20.9481 22.1727 22.1727 24.4128 24.4128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.1225 ( 845 PWs) bands (ev): -42.5851 -42.5851 -16.9667 -16.9667 -9.6172 -9.6172 -9.0563 -9.0563 7.1443 7.1443 13.5296 13.5296 15.1077 15.1077 15.1740 15.1740 21.2610 21.2610 21.7099 21.7099 21.7860 21.7860 27.3898 27.3909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 846 PWs) bands (ev): -42.5881 -42.5881 -16.9541 -16.9541 -9.5426 -9.5426 -9.0948 -9.0948 6.8440 6.8440 13.7749 13.7749 15.3614 15.3614 15.8778 15.8778 19.6848 19.6848 22.1686 22.1686 22.3549 22.3549 25.4458 25.4458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.1225 ( 846 PWs) bands (ev): -42.5818 -42.5818 -16.9729 -16.9729 -9.5310 -9.5310 -9.1936 -9.1936 6.7742 6.7742 13.6075 13.6075 16.0231 16.0231 16.7450 16.7450 18.1264 18.1264 22.8051 22.8051 23.5041 23.5041 24.1983 24.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 833 PWs) bands (ev): -42.5685 -42.5685 -17.0158 -17.0158 -9.6219 -9.6219 -9.2736 -9.2736 6.8641 6.8641 13.5897 13.5897 16.4108 16.4108 17.0522 17.0522 17.4408 17.4408 22.8938 22.8938 24.3889 24.3889 24.6801 24.6801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 835 PWs) bands (ev): -42.5533 -42.5533 -17.0662 -17.0662 -9.7490 -9.7490 -9.3406 -9.3406 7.0838 7.0838 13.7769 13.7769 15.6163 15.6163 16.9083 16.9083 17.8789 17.8789 23.8543 23.8543 24.9577 24.9577 25.3168 25.3168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 838 PWs) bands (ev): -42.5420 -42.5420 -17.1035 -17.1035 -9.8315 -9.8315 -9.4074 -9.4074 7.4372 7.4372 13.7687 13.7687 15.0628 15.0628 16.1928 16.1928 18.7868 18.7868 24.6754 24.6754 25.0258 25.0258 26.1238 26.1238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 837 PWs) bands (ev): -42.5390 -42.5390 -17.1139 -17.1139 -9.8518 -9.8518 -9.4353 -9.4353 7.8862 7.8862 13.2205 13.2205 14.9010 14.9010 15.4975 15.4975 20.1599 20.1599 23.8940 23.8940 24.3248 24.3248 27.5274 27.5275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 840 PWs) bands (ev): -42.5453 -42.5453 -17.0945 -17.0945 -9.8312 -9.8312 -9.3796 -9.3796 8.2524 8.2524 12.5641 12.5641 14.7681 14.7681 15.0616 15.0616 22.0510 22.0510 22.8273 22.8273 23.6026 23.6026 26.2605 26.2605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.3674 ( 839 PWs) bands (ev): -42.5587 -42.5587 -17.0531 -17.0531 -9.7826 -9.7826 -9.2511 -9.2511 8.1864 8.1864 12.3812 12.3812 14.6325 14.6325 15.0254 15.0254 21.9784 21.9784 22.5312 22.5312 23.9148 23.9148 25.9926 25.9926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 843 PWs) bands (ev): -42.5738 -42.5738 -17.0047 -17.0047 -9.7070 -9.7070 -9.1188 -9.1188 7.6727 7.6727 12.8547 12.8547 14.7204 14.7204 15.1404 15.1404 21.4708 21.4708 21.6820 21.6820 23.5647 23.5647 26.5376 26.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 847 PWs) bands (ev): -42.5659 -42.5659 -17.0357 -17.0357 -9.8319 -9.8319 -9.0859 -9.0859 8.4514 8.4514 11.9425 11.9425 14.4452 14.4452 14.5275 14.5275 22.5324 22.5324 23.0871 23.0871 23.1871 23.1871 26.6027 26.6027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 841 PWs) bands (ev): -42.5675 -42.5675 -17.0271 -17.0271 -9.7732 -9.7732 -9.1332 -9.1332 8.0003 8.0003 12.4466 12.4466 14.6371 14.6371 15.0192 15.0192 20.8191 20.8191 23.3815 23.3815 23.5957 23.5957 27.1130 27.1130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 842 PWs) bands (ev): -42.5627 -42.5627 -17.0384 -17.0384 -9.7272 -9.7272 -9.2490 -9.2490 7.5198 7.5198 13.0443 13.0443 15.0919 15.0919 15.9137 15.9137 19.0663 19.0663 23.9344 23.9344 24.3895 24.3895 25.9170 25.9170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 835 PWs) bands (ev): -42.5533 -42.5533 -17.0662 -17.0662 -9.7490 -9.7490 -9.3406 -9.3406 7.0838 7.0838 13.7769 13.7769 15.6163 15.6163 16.9083 16.9083 17.8789 17.8789 23.8543 23.8543 24.9577 24.9577 25.3168 25.3168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 830 PWs) bands (ev): -42.5430 -42.5430 -17.0990 -17.0990 -9.8249 -9.8249 -9.3843 -9.3843 6.8404 6.8404 14.4600 14.4600 15.7227 15.7227 17.3192 17.3192 17.7458 17.7458 23.5445 23.5445 25.2689 25.2689 25.6510 25.6510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.7757 ( 826 PWs) bands (ev): -42.5356 -42.5356 -17.1224 -17.1224 -9.8690 -9.8690 -9.4336 -9.4336 6.8992 6.8992 14.8053 14.8053 15.4000 15.4000 17.1820 17.1820 17.9255 17.9255 24.4393 24.4393 25.1925 25.1925 25.5926 25.5926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 842 PWs) bands (ev): -42.5341 -42.5341 -17.1279 -17.1279 -9.8593 -9.8593 -9.4778 -9.4778 7.2750 7.2750 14.3232 14.3232 15.1659 15.1659 16.3770 16.3770 18.6651 18.6651 24.6518 24.6518 25.0202 25.0202 26.3045 26.3045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 837 PWs) bands (ev): -42.5390 -42.5390 -17.1139 -17.1139 -9.8518 -9.8518 -9.4353 -9.4353 7.8862 7.8862 13.2205 13.2205 14.9010 14.9010 15.4975 15.4975 20.1599 20.1599 23.8940 23.8940 24.3248 24.3248 27.5275 27.5276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 838 PWs) bands (ev): -42.5483 -42.5483 -17.0878 -17.0878 -9.8695 -9.8695 -9.2939 -9.2939 8.5220 8.5220 12.0910 12.0910 14.6456 14.6456 14.8762 14.8762 22.0638 22.0638 23.2512 23.2512 23.5876 23.5876 27.5822 27.5822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 840 PWs) bands (ev): -42.5586 -42.5586 -17.0586 -17.0586 -9.8680 -9.8680 -9.1493 -9.1493 8.7553 8.7553 11.6324 11.6324 14.3892 14.3892 14.6156 14.6156 22.6007 22.6007 23.0505 23.0505 24.0653 24.0653 26.4406 26.4406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 832 PWs) bands (ev): -42.5585 -42.5585 -17.0617 -17.0617 -9.9100 -9.9100 -9.0969 -9.0969 9.3207 9.3207 10.9964 10.9964 14.2214 14.2214 14.3091 14.3091 23.7850 23.7850 23.7895 23.7895 24.4367 24.4367 24.5296 24.5296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 834 PWs) bands (ev): -42.5561 -42.5561 -17.0671 -17.0671 -9.8925 -9.8925 -9.1542 -9.1542 8.9455 8.9455 11.4319 11.4319 14.3832 14.3832 14.5347 14.5347 22.2923 22.2923 23.8971 23.8971 24.3538 24.3538 25.8901 25.8901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 837 PWs) bands (ev): -42.5498 -42.5498 -17.0823 -17.0823 -9.8515 -9.8515 -9.2896 -9.2896 8.1910 8.1910 12.4678 12.4678 14.7089 14.7089 15.2098 15.2098 20.3679 20.3679 24.2155 24.2155 24.5946 24.5946 27.3292 27.3292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 838 PWs) bands (ev): -42.5420 -42.5420 -17.1035 -17.1035 -9.8315 -9.8315 -9.4074 -9.4074 7.4372 7.4372 13.7687 13.7687 15.0628 15.0628 16.1928 16.1928 18.7868 18.7868 24.6754 24.6754 25.0258 25.0258 26.1238 26.1238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 826 PWs) bands (ev): -42.5356 -42.5356 -17.1224 -17.1224 -9.8690 -9.8690 -9.4336 -9.4336 6.8992 6.8992 14.8053 14.8053 15.4000 15.4000 17.1820 17.1820 17.9255 17.9255 24.4393 24.4393 25.1925 25.1925 25.5926 25.5926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 846 PWs) bands (ev): -42.5333 -42.5333 -17.1308 -17.1308 -9.8978 -9.8978 -9.4266 -9.4266 6.7050 6.7050 15.1801 15.1801 15.4851 15.4851 17.5204 17.5204 17.9243 17.9243 23.8205 23.8205 25.3585 25.3585 25.7716 25.7716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.1225 ( 854 PWs) bands (ev): -42.6102 -42.6102 -16.8768 -16.8768 -9.2751 -9.2751 -9.0547 -9.0547 5.8358 5.8358 15.1526 15.1526 16.5602 16.5602 16.9479 16.9479 18.8857 18.8857 21.1701 21.1701 21.4341 21.4341 23.1961 23.1961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 851 PWs) bands (ev): -42.6165 -42.6165 -16.8548 -16.8548 -9.2139 -9.2139 -9.0227 -9.0227 5.5886 5.5886 16.0102 16.0102 16.5013 16.5013 16.8644 16.8644 19.6018 19.6018 20.4713 20.4713 20.8731 20.8731 22.8642 22.8642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.2449 ( 845 PWs) bands (ev): -42.5936 -42.5936 -16.9338 -16.9338 -9.4460 -9.4460 -9.1195 -9.1195 6.5059 6.5059 14.1045 14.1045 16.0173 16.0173 16.1664 16.1664 19.1129 19.1129 22.2321 22.2321 22.4523 22.4523 23.7117 23.7117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.3674 ( 841 PWs) bands (ev): -42.5730 -42.5730 -17.0047 -17.0047 -9.6572 -9.6572 -9.1865 -9.1865 7.4071 7.4071 13.1297 13.1297 15.1052 15.1052 15.5313 15.5313 19.8956 19.8956 22.8832 22.8832 23.8318 23.8318 25.2201 25.2201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 836 PWs) bands (ev): -42.5562 -42.5562 -17.0622 -17.0622 -9.8217 -9.8217 -9.2375 -9.2375 8.2579 8.2579 12.2802 12.2802 14.6416 14.6416 15.0321 15.0321 20.9782 20.9782 23.6583 23.6583 24.1917 24.1917 27.0236 27.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 834 PWs) bands (ev): -42.5498 -42.5498 -17.0843 -17.0843 -9.8828 -9.8828 -9.2568 -9.2568 8.6477 8.6477 11.8922 11.8922 14.5715 14.5715 14.7925 14.7925 22.1752 22.1752 22.8207 22.8207 24.4675 24.4675 27.2596 27.2596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 846 PWs) bands (ev): -42.5881 -42.5881 -16.9541 -16.9541 -9.5426 -9.5426 -9.0948 -9.0948 6.8440 6.8440 13.7749 13.7749 15.3614 15.3614 15.8778 15.8778 19.6848 19.6848 22.1686 22.1686 22.3549 22.3549 25.4458 25.4458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0408 ( 845 PWs) bands (ev): -42.5960 -42.5960 -16.9267 -16.9267 -9.4585 -9.4585 -9.0722 -9.0722 6.5139 6.5139 14.3960 14.3960 15.4488 15.4488 15.9353 15.9353 20.3589 20.3589 20.9481 20.9481 22.1727 22.1727 24.4128 24.4128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.0816 ( 845 PWs) bands (ev): -42.5936 -42.5936 -16.9338 -16.9338 -9.4460 -9.4460 -9.1195 -9.1195 6.5059 6.5059 14.1045 14.1045 16.0173 16.0173 16.1664 16.1664 19.1129 19.1129 22.2321 22.2321 22.4523 22.4523 23.7117 23.7117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.2041 ( 846 PWs) bands (ev): -42.5818 -42.5818 -16.9729 -16.9729 -9.5310 -9.5310 -9.1936 -9.1936 6.7742 6.7742 13.6075 13.6075 16.0231 16.0231 16.7450 16.7450 18.1264 18.1264 22.8051 22.8051 23.5041 23.5041 24.1983 24.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 844 PWs) bands (ev): -42.5651 -42.5651 -17.0286 -17.0286 -9.6706 -9.6706 -9.2741 -9.2741 7.1984 7.1984 13.3719 13.3719 15.6202 15.6202 16.1618 16.1618 18.6087 18.6087 23.7275 23.7275 24.2897 24.2897 24.8723 24.8723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 840 PWs) bands (ev): -42.5499 -42.5499 -17.0790 -17.0790 -9.7906 -9.7906 -9.3530 -9.3530 7.6520 7.6520 13.2506 13.2506 15.0326 15.0326 15.6435 15.6435 19.5048 19.5048 24.2678 24.2678 24.7715 24.7715 25.7625 25.7625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 836 PWs) bands (ev): -42.5420 -42.5420 -17.1050 -17.1050 -9.8487 -9.8487 -9.4002 -9.4002 8.0283 8.0283 12.9557 12.9557 14.8015 14.8015 15.3031 15.3031 20.6852 20.6852 23.0999 23.0999 24.9084 24.9084 27.5614 27.5615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.5307 ( 836 PWs) bands (ev): -42.5444 -42.5444 -17.0974 -17.0974 -9.8365 -9.8365 -9.3843 -9.3843 8.1838 8.1838 12.6890 12.6890 14.7603 14.7603 15.1177 15.1177 21.8053 21.8053 22.3563 22.3563 24.4318 24.4318 26.7108 26.7108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.4082 ( 841 PWs) bands (ev): -42.5563 -42.5563 -17.0594 -17.0594 -9.7654 -9.7654 -9.3018 -9.3018 7.9543 7.9543 12.7356 12.7356 14.8710 14.8710 15.1480 15.1480 20.7639 20.7639 23.7266 23.7266 24.0297 24.0297 25.3797 25.3797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 841 PWs) bands (ev): -42.5730 -42.5730 -17.0047 -17.0047 -9.6572 -9.6572 -9.1865 -9.1865 7.4071 7.4071 13.1297 13.1297 15.1052 15.1052 15.5313 15.5313 19.8956 19.8956 22.8832 22.8832 23.8318 23.8318 25.2201 25.2201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 841 PWs) bands (ev): -42.5675 -42.5675 -17.0271 -17.0271 -9.7732 -9.7732 -9.1332 -9.1332 8.0003 8.0003 12.4466 12.4466 14.6371 14.6371 15.0192 15.0192 20.8191 20.8191 23.3815 23.3815 23.5957 23.5957 27.1130 27.1130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 843 PWs) bands (ev): -42.5738 -42.5738 -17.0047 -17.0047 -9.7070 -9.7070 -9.1188 -9.1188 7.6727 7.6727 12.8547 12.8547 14.7204 14.7204 15.1404 15.1404 21.4708 21.4708 21.6820 21.6820 23.5647 23.5647 26.5376 26.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 841 PWs) bands (ev): -42.5730 -42.5730 -17.0047 -17.0047 -9.6572 -9.6572 -9.1865 -9.1865 7.4071 7.4071 13.1297 13.1297 15.1052 15.1052 15.5313 15.5313 19.8956 19.8956 22.8832 22.8832 23.8318 23.8318 25.2201 25.2201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 844 PWs) bands (ev): -42.5651 -42.5651 -17.0286 -17.0286 -9.6706 -9.6706 -9.2741 -9.2741 7.1984 7.1984 13.3719 13.3719 15.6202 15.6202 16.1618 16.1618 18.6087 18.6087 23.7275 23.7275 24.2897 24.2897 24.8723 24.8723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 835 PWs) bands (ev): -42.5533 -42.5533 -17.0662 -17.0662 -9.7490 -9.7490 -9.3406 -9.3406 7.0838 7.0838 13.7769 13.7769 15.6163 15.6163 16.9083 16.9083 17.8789 17.8789 23.8543 23.8543 24.9577 24.9577 25.3168 25.3168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 834 PWs) bands (ev): -42.5420 -42.5420 -17.1024 -17.1024 -9.8199 -9.8199 -9.4125 -9.4125 7.1438 7.1438 14.2266 14.2266 15.3446 15.3446 16.3865 16.3865 18.5386 18.5386 24.5205 24.5205 24.9389 24.9389 25.4887 25.4887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 835 PWs) bands (ev): -42.5356 -42.5356 -17.1228 -17.1228 -9.8387 -9.8387 -9.4844 -9.4844 7.4084 7.4084 14.2308 14.2308 15.0688 15.0688 15.7975 15.7975 19.3941 19.3941 23.9437 23.9437 25.3349 25.3349 26.0234 26.0234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 840 PWs) bands (ev): -42.5365 -42.5365 -17.1206 -17.1206 -9.8323 -9.8323 -9.4893 -9.4893 7.8138 7.8138 13.5185 13.5185 14.8777 14.8777 15.4451 15.4451 20.5815 20.5815 22.8880 22.8880 25.0239 25.0239 26.9014 26.9015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 836 PWs) bands (ev): -42.5444 -42.5444 -17.0974 -17.0974 -9.8365 -9.8365 -9.3843 -9.3843 8.1838 8.1838 12.6890 12.6890 14.7603 14.7603 15.1177 15.1177 21.8053 21.8053 22.3563 22.3563 24.4318 24.4318 26.7108 26.7108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.3266 ( 836 PWs) bands (ev): -42.5562 -42.5562 -17.0622 -17.0622 -9.8217 -9.8217 -9.2375 -9.2375 8.2579 8.2579 12.2802 12.2802 14.6416 14.6416 15.0321 15.0321 20.9782 20.9782 23.6583 23.6583 24.1917 24.1917 27.0236 27.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 834 PWs) bands (ev): -42.5561 -42.5561 -17.0671 -17.0671 -9.8925 -9.8925 -9.1542 -9.1542 8.9455 8.9455 11.4319 11.4319 14.3832 14.3832 14.5347 14.5347 22.2923 22.2923 23.8971 23.8971 24.3538 24.3538 25.8901 25.8901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 840 PWs) bands (ev): -42.5586 -42.5586 -17.0586 -17.0586 -9.8680 -9.8680 -9.1493 -9.1493 8.7553 8.7553 11.6324 11.6324 14.3892 14.3892 14.6156 14.6156 22.6007 22.6007 23.0505 23.0505 24.0653 24.0653 26.4406 26.4406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 836 PWs) bands (ev): -42.5562 -42.5562 -17.0622 -17.0622 -9.8217 -9.8217 -9.2375 -9.2375 8.2579 8.2579 12.2802 12.2802 14.6416 14.6416 15.0321 15.0321 20.9782 20.9782 23.6583 23.6583 24.1917 24.1917 27.0236 27.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 840 PWs) bands (ev): -42.5499 -42.5499 -17.0790 -17.0790 -9.7906 -9.7906 -9.3530 -9.3530 7.6520 7.6520 13.2506 13.2506 15.0326 15.0326 15.6435 15.6435 19.5048 19.5048 24.2678 24.2678 24.7715 24.7715 25.7625 25.7625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 834 PWs) bands (ev): -42.5420 -42.5420 -17.1024 -17.1024 -9.8199 -9.8199 -9.4125 -9.4125 7.1438 7.1438 14.2266 14.2266 15.3446 15.3446 16.3865 16.3865 18.5386 18.5386 24.5205 24.5205 24.9389 24.9389 25.4887 25.4887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 826 PWs) bands (ev): -42.5356 -42.5356 -17.1224 -17.1224 -9.8690 -9.8690 -9.4336 -9.4336 6.8992 6.8992 14.8053 14.8053 15.4000 15.4000 17.1820 17.1820 17.9255 17.9255 24.4393 24.4393 25.1925 25.1925 25.5926 25.5926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 830 PWs) bands (ev): -42.5332 -42.5332 -17.1301 -17.1301 -9.8702 -9.8702 -9.4684 -9.4684 6.9948 6.9948 14.8728 14.8728 15.4142 15.4142 16.4011 16.4011 18.6010 18.6010 24.6952 24.6952 24.9190 24.9190 25.6353 25.6353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 835 PWs) bands (ev): -42.5356 -42.5356 -17.1228 -17.1228 -9.8387 -9.8387 -9.4844 -9.4844 7.4084 7.4084 14.2308 14.2308 15.0688 15.0688 15.7975 15.7975 19.3941 19.3941 23.9437 23.9437 25.3349 25.3349 26.0234 26.0234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 836 PWs) bands (ev): -42.5420 -42.5420 -17.1050 -17.1050 -9.8487 -9.8487 -9.4002 -9.4002 8.0283 8.0283 12.9557 12.9557 14.8015 14.8015 15.3031 15.3031 20.6852 20.6852 23.0999 23.0999 24.9084 24.9084 27.5614 27.5615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.0408 ( 834 PWs) bands (ev): -42.5498 -42.5498 -17.0843 -17.0843 -9.8828 -9.8828 -9.2568 -9.2568 8.6477 8.6477 11.8922 11.8922 14.5715 14.5715 14.7925 14.7925 22.1752 22.1752 22.8207 22.8207 24.4675 24.4675 27.2596 27.2596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 842 PWs) bands (ev): -42.5627 -42.5627 -17.0384 -17.0384 -9.7272 -9.7272 -9.2490 -9.2490 7.5198 7.5198 13.0443 13.0443 15.0919 15.0919 15.9137 15.9137 19.0663 19.0663 23.9344 23.9344 24.3895 24.3895 25.9170 25.9170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 841 PWs) bands (ev): -42.5730 -42.5730 -17.0047 -17.0047 -9.6572 -9.6572 -9.1865 -9.1865 7.4071 7.4071 13.1297 13.1297 15.1052 15.1052 15.5313 15.5313 19.8956 19.8956 22.8832 22.8832 23.8318 23.8318 25.2201 25.2201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 837 PWs) bands (ev): -42.5769 -42.5769 -16.9915 -16.9915 -9.6262 -9.6262 -9.1674 -9.1674 7.3621 7.3621 13.2845 13.2845 14.8978 14.8978 15.4070 15.4070 20.9163 20.9163 21.9566 21.9566 23.6430 23.6430 24.6411 24.6411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 840 PWs) bands (ev): -42.5499 -42.5499 -17.0790 -17.0790 -9.7906 -9.7906 -9.3530 -9.3530 7.6520 7.6520 13.2506 13.2506 15.0326 15.0326 15.6435 15.6435 19.5048 19.5048 24.2678 24.2678 24.7715 24.7715 25.7625 25.7625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 840 PWs) bands (ev): -42.5396 -42.5396 -17.1110 -17.1110 -9.8156 -9.8156 -9.4664 -9.4664 7.7566 7.7566 13.5838 13.5838 14.8731 14.8731 15.3608 15.3608 20.5522 20.5522 23.0190 23.0190 25.2005 25.2005 25.9783 25.9783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 842 PWs) bands (ev): -42.5356 -42.5356 -17.1231 -17.1231 -9.8144 -9.8144 -9.5213 -9.5213 7.7967 7.7967 13.7225 13.7225 14.7743 14.7743 15.3412 15.3412 21.6272 21.6272 21.7075 21.7075 25.3604 25.3604 26.6706 26.6706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 837 PWs) bands (ev): -42.5498 -42.5498 -17.0823 -17.0823 -9.8515 -9.8515 -9.2896 -9.2896 8.1910 8.1910 12.4678 12.4678 14.7089 14.7089 15.2098 15.2098 20.3679 20.3679 24.2155 24.2155 24.5946 24.5946 27.3292 27.3292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 836 PWs) bands (ev): -42.5562 -42.5562 -17.0622 -17.0622 -9.8217 -9.8217 -9.2375 -9.2375 8.2579 8.2579 12.2802 12.2802 14.6416 14.6416 15.0321 15.0321 20.9782 20.9782 23.6583 23.6583 24.1917 24.1917 27.0236 27.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 839 PWs) bands (ev): -42.5587 -42.5587 -17.0531 -17.0531 -9.7826 -9.7826 -9.2511 -9.2511 8.1864 8.1864 12.3812 12.3812 14.6325 14.6325 15.0254 15.0254 21.9784 21.9784 22.5312 22.5312 23.9148 23.9148 25.9926 25.9926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 841 PWs) bands (ev): -42.5563 -42.5563 -17.0594 -17.0594 -9.7654 -9.7654 -9.3018 -9.3018 7.9543 7.9543 12.7356 12.7356 14.8710 14.8710 15.1480 15.1480 20.7639 20.7639 23.7266 23.7266 24.0297 24.0297 25.3797 25.3797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 840 PWs) bands (ev): -42.5499 -42.5499 -17.0790 -17.0790 -9.7906 -9.7906 -9.3530 -9.3530 7.6520 7.6520 13.2506 13.2506 15.0326 15.0326 15.6435 15.6435 19.5048 19.5048 24.2678 24.2678 24.7715 24.7715 25.7625 25.7625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 838 PWs) bands (ev): -42.5420 -42.5420 -17.1035 -17.1035 -9.8315 -9.8315 -9.4074 -9.4074 7.4372 7.4372 13.7687 13.7687 15.0628 15.0628 16.1928 16.1928 18.7868 18.7868 24.6754 24.6754 25.0258 25.0258 26.1238 26.1238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 835 PWs) bands (ev): -42.5356 -42.5356 -17.1228 -17.1228 -9.8387 -9.8387 -9.4844 -9.4844 7.4084 7.4084 14.2308 14.2308 15.0688 15.0688 15.7975 15.7975 19.3941 19.3941 23.9437 23.9437 25.3349 25.3349 26.0234 26.0234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 844 PWs) bands (ev): -42.5332 -42.5332 -17.1301 -17.1301 -9.8082 -9.8082 -9.5549 -9.5549 7.5567 7.5567 14.5122 14.5122 14.7438 14.7438 15.3082 15.3082 20.5263 20.5263 22.8322 22.8322 25.5337 25.5337 25.9429 25.9429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 842 PWs) bands (ev): -42.5356 -42.5356 -17.1231 -17.1231 -9.8144 -9.8144 -9.5213 -9.5213 7.7967 7.7967 13.7225 13.7225 14.7743 14.7743 15.3412 15.3412 21.6272 21.6272 21.7075 21.7075 25.3604 25.3604 26.6706 26.6706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.0000 ( 836 PWs) bands (ev): -42.5420 -42.5420 -17.1050 -17.1050 -9.8487 -9.8487 -9.4002 -9.4002 8.0283 8.0283 12.9557 12.9557 14.8015 14.8015 15.3031 15.3031 20.6852 20.6852 23.0999 23.0999 24.9084 24.9084 27.5614 27.5616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 838 PWs) bands (ev): -42.5483 -42.5483 -17.0878 -17.0878 -9.8695 -9.8695 -9.2939 -9.2939 8.5220 8.5220 12.0910 12.0910 14.6456 14.6456 14.8762 14.8762 22.0638 22.0638 23.2512 23.2512 23.5876 23.5876 27.5822 27.5822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 834 PWs) bands (ev): -42.5498 -42.5498 -17.0843 -17.0843 -9.8828 -9.8828 -9.2568 -9.2568 8.6477 8.6477 11.8922 11.8922 14.5715 14.5715 14.7925 14.7925 22.1752 22.1752 22.8207 22.8207 24.4675 24.4675 27.2596 27.2596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 836 PWs) bands (ev): -42.5444 -42.5444 -17.0974 -17.0974 -9.8365 -9.8365 -9.3843 -9.3843 8.1838 8.1838 12.6890 12.6890 14.7603 14.7603 15.1177 15.1177 21.8053 21.8053 22.3563 22.3563 24.4318 24.4318 26.7108 26.7108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 840 PWs) bands (ev): -42.5396 -42.5396 -17.1110 -17.1110 -9.8156 -9.8156 -9.4664 -9.4664 7.7566 7.7566 13.5838 13.5838 14.8731 14.8731 15.3608 15.3608 20.5522 20.5522 23.0190 23.0190 25.2005 25.2005 25.9783 25.9783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 835 PWs) bands (ev): -42.5356 -42.5356 -17.1228 -17.1228 -9.8387 -9.8387 -9.4844 -9.4844 7.4084 7.4084 14.2308 14.2308 15.0688 15.0688 15.7975 15.7975 19.3941 19.3941 23.9437 23.9437 25.3349 25.3349 26.0234 26.0234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 842 PWs) bands (ev): -42.5341 -42.5341 -17.1279 -17.1279 -9.8593 -9.8593 -9.4778 -9.4778 7.2750 7.2750 14.3232 14.3232 15.1659 15.1659 16.3770 16.3770 18.6651 18.6651 24.6518 24.6518 25.0202 25.0202 26.3045 26.3045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 837 PWs) bands (ev): -42.5390 -42.5390 -17.1139 -17.1139 -9.8518 -9.8518 -9.4353 -9.4353 7.8862 7.8862 13.2205 13.2205 14.9010 14.9010 15.4975 15.4975 20.1599 20.1599 23.8940 23.8940 24.3248 24.3248 27.5275 27.5276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 836 PWs) bands (ev): -42.5420 -42.5420 -17.1050 -17.1050 -9.8487 -9.8487 -9.4002 -9.4002 8.0283 8.0283 12.9557 12.9557 14.8015 14.8015 15.3031 15.3031 20.6852 20.6852 23.0999 23.0999 24.9084 24.9084 27.5613 27.5614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 836 PWs) bands (ev): -42.5444 -42.5444 -17.0974 -17.0974 -9.8365 -9.8365 -9.3843 -9.3843 8.1838 8.1838 12.6890 12.6890 14.7603 14.7603 15.1177 15.1177 21.8053 21.8053 22.3563 22.3563 24.4318 24.4318 26.7108 26.7108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.4082 ( 840 PWs) bands (ev): -42.5453 -42.5453 -17.0945 -17.0945 -9.8312 -9.8312 -9.3796 -9.3796 8.2524 8.2524 12.5641 12.5641 14.7681 14.7681 15.0616 15.0616 22.0510 22.0510 22.8273 22.8273 23.6026 23.6026 26.2605 26.2605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351-0.3266 ( 840 PWs) bands (ev): -42.5365 -42.5365 -17.1206 -17.1206 -9.8323 -9.8323 -9.4893 -9.4893 7.8138 7.8138 13.5185 13.5185 14.8777 14.8777 15.4451 15.4451 20.5815 20.5815 22.8880 22.8880 25.0239 25.0239 26.9014 26.9014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 842 PWs) bands (ev): -42.5356 -42.5356 -17.1231 -17.1231 -9.8144 -9.8144 -9.5213 -9.5213 7.7967 7.7967 13.7225 13.7225 14.7743 14.7743 15.3412 15.3412 21.6272 21.6272 21.7075 21.7075 25.3604 25.3604 26.6706 26.6706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.6156 ev ! total energy = -137.71879773 Ry Harris-Foulkes estimate = -137.71879773 Ry estimated scf accuracy < 1.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -3.51634194 Ry hartree contribution = 11.83052477 Ry xc contribution = -46.53270418 Ry ewald contribution = -99.50026682 Ry smearing contrib. (-TS) = -0.00000956 Ry convergence has been achieved in 9 iterations Writing output data file HfC.save init_run : 0.83s CPU 0.88s WALL ( 1 calls) electrons : 20.44s CPU 22.29s WALL ( 1 calls) Called by init_run: wfcinit : 0.71s CPU 0.73s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 17.13s CPU 18.82s WALL ( 9 calls) sum_band : 3.14s CPU 3.24s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.01s WALL ( 10 calls) newd : 0.15s CPU 0.16s WALL ( 10 calls) mix_rho : 0.00s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 2204 calls) cegterg : 16.69s CPU 17.30s WALL ( 1044 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.18s WALL ( 1044 calls) addusdens : 0.06s CPU 0.06s WALL ( 9 calls) Called by *egterg: h_psi : 9.57s CPU 9.77s WALL ( 3617 calls) s_psi : 0.40s CPU 0.33s WALL ( 3617 calls) g_psi : 0.02s CPU 0.01s WALL ( 2457 calls) cdiaghg : 6.28s CPU 6.62s WALL ( 3501 calls) cegterg:over : 0.36s CPU 0.39s WALL ( 2457 calls) cegterg:upda : 0.22s CPU 0.28s WALL ( 2457 calls) cegterg:last : 0.18s CPU 0.15s WALL ( 1044 calls) cdiaghg:chol : 0.28s CPU 0.37s WALL ( 3501 calls) cdiaghg:inve : 0.07s CPU 0.08s WALL ( 3501 calls) cdiaghg:para : 0.47s CPU 0.49s WALL ( 7002 calls) Called by h_psi: h_psi:vloc : 8.75s CPU 8.94s WALL ( 3617 calls) h_psi:vnl : 0.82s CPU 0.83s WALL ( 3617 calls) add_vuspsi : 0.44s CPU 0.44s WALL ( 3617 calls) General routines calbec : 0.47s CPU 0.49s WALL ( 4661 calls) fft : 0.02s CPU 0.02s WALL ( 294 calls) ffts : 0.00s CPU 0.00s WALL ( 76 calls) fftw : 10.03s CPU 10.19s WALL ( 303552 calls) interpolate : 0.01s CPU 0.01s WALL ( 76 calls) Parallel routines fft_scatter : 5.60s CPU 5.61s WALL ( 303922 calls) PWSCF : 23.88s CPU 27.45s WALL This run was terminated on: 16:56:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=