Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:28:48 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 20 20 6 369 356 61 Max 21 21 7 374 365 63 Sum 745 733 223 13371 12939 2229 bravais-lattice index = 14 lattice parameter (alat) = 5.7325 a.u. unit-cell volume = 133.2013 (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 = 80.0000 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)= 5.732461 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 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 Ti 12.00 47.86700 Ti( 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: 13371 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 12939 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 98, 24) NL pseudopotentials 0.04 Mb ( 49, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 373) G-vector shells 0.00 Mb ( 139) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 98, 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) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 15.88802, renormalised to 16.00000 Starting wfc are 8 randomized atomic wfcs + 16 random wfc total cpu time spent up to now is 1.5 secs per-process dynamical memory: 16.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.4 total cpu time spent up to now is 8.6 secs total energy = -127.45276100 Ry Harris-Foulkes estimate = -128.11542574 Ry estimated scf accuracy < 0.85021793 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-03, avg # of iterations = 4.1 total cpu time spent up to now is 12.5 secs total energy = -127.41152349 Ry Harris-Foulkes estimate = -128.55394402 Ry estimated scf accuracy < 3.04524094 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-03, avg # of iterations = 3.0 total cpu time spent up to now is 15.5 secs total energy = -127.92605538 Ry Harris-Foulkes estimate = -127.93117420 Ry estimated scf accuracy < 0.01739730 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 2.8 total cpu time spent up to now is 18.4 secs total energy = -127.92351887 Ry Harris-Foulkes estimate = -127.92726592 Ry estimated scf accuracy < 0.00631675 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-05, avg # of iterations = 2.9 total cpu time spent up to now is 21.8 secs total energy = -127.92564222 Ry Harris-Foulkes estimate = -127.92575983 Ry estimated scf accuracy < 0.00135362 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-06, avg # of iterations = 1.2 total cpu time spent up to now is 24.1 secs total energy = -127.92522555 Ry Harris-Foulkes estimate = -127.92565541 Ry estimated scf accuracy < 0.00101723 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-06, avg # of iterations = 2.6 total cpu time spent up to now is 27.0 secs total energy = -127.92535012 Ry Harris-Foulkes estimate = -127.92536545 Ry estimated scf accuracy < 0.00002434 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 2.9 total cpu time spent up to now is 30.4 secs total energy = -127.92535794 Ry Harris-Foulkes estimate = -127.92535896 Ry estimated scf accuracy < 0.00000204 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 2.6 total cpu time spent up to now is 33.6 secs total energy = -127.92535837 Ry Harris-Foulkes estimate = -127.92535862 Ry estimated scf accuracy < 0.00000043 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-09, avg # of iterations = 2.1 total cpu time spent up to now is 36.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -41.1124 -41.1124 -17.5776 -17.5776 -16.9149 -16.9149 -16.9149 -16.9149 2.8227 2.8227 16.0639 16.0639 16.0639 16.0639 16.0889 16.0889 17.0593 17.0593 17.0871 17.0871 17.0871 17.0871 17.1663 17.1663 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 ( 1606 PWs) bands (ev): -41.1045 -41.1045 -17.5993 -17.5993 -16.9535 -16.9535 -16.9201 -16.9201 3.0564 3.0564 15.0958 15.0958 15.3946 15.3946 15.4045 15.4045 16.4317 16.4317 16.4395 16.4395 17.5528 17.5528 18.8210 18.8235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7163 0.7163 0.5495 0.5495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 1606 PWs) bands (ev): -41.0836 -41.0836 -17.6637 -17.6637 -17.0444 -17.0444 -16.9336 -16.9336 3.7196 3.7196 13.4416 13.4416 14.1334 14.1334 14.1384 14.1384 16.8798 16.8798 16.8831 16.8831 18.0541 18.0541 20.5840 20.5847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1615 PWs) bands (ev): -41.0578 -41.0578 -17.7591 -17.7591 -17.1367 -17.1367 -16.9502 -16.9502 4.7038 4.7038 11.7036 11.7036 13.1655 13.1655 13.1703 13.1703 17.5417 17.5417 17.5439 17.5439 18.5899 18.5899 22.1832 22.1850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1601 PWs) bands (ev): -41.0367 -41.0367 -17.8481 -17.8481 -17.1963 -17.1963 -16.9635 -16.9635 5.8091 5.8091 10.1597 10.1597 12.5665 12.5665 12.5716 12.5716 18.1572 18.1572 18.1581 18.1581 19.2499 19.2499 23.3664 23.3678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1622 PWs) bands (ev): -41.0287 -41.0287 -17.8844 -17.8844 -17.2161 -17.2161 -16.9686 -16.9686 6.4509 6.4509 9.3773 9.3773 12.3640 12.3640 12.3692 12.3692 18.4168 18.4168 18.4168 18.4168 19.6499 19.6499 23.8254 23.8257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1606 PWs) bands (ev): -41.1045 -41.1045 -17.5993 -17.5993 -16.9535 -16.9535 -16.9201 -16.9201 3.0564 3.0564 15.0958 15.0958 15.3946 15.3946 15.4045 15.4045 16.4317 16.4317 16.4395 16.4395 17.5528 17.5528 18.8217 18.8229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7163 0.7163 0.5495 0.5495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.0816 ( 1599 PWs) bands (ev): -41.1018 -41.1018 -17.6057 -17.6057 -16.9555 -16.9555 -16.9332 -16.9332 3.1279 3.1279 14.6014 14.6014 15.4977 15.4977 15.5166 15.5166 15.7814 15.7814 17.2588 17.2588 17.8939 17.8939 17.9127 17.9127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.2041 ( 1595 PWs) bands (ev): -41.0853 -41.0853 -17.6534 -17.6534 -17.0273 -17.0273 -16.9475 -16.9475 3.6274 3.6274 13.3456 13.3456 14.4398 14.4398 14.7730 14.7730 16.1162 16.1162 17.2575 17.2575 18.3656 18.3656 19.2555 19.2555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1607 PWs) bands (ev): -41.0611 -41.0611 -17.7347 -17.7347 -17.1200 -17.1200 -16.9652 -16.9652 4.4666 4.4666 12.0293 12.0293 13.2929 13.2929 13.7753 13.7753 16.7247 16.7247 17.7563 17.7563 18.7548 18.7548 20.7902 20.7902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1609 PWs) bands (ev): -41.0384 -41.0384 -17.8223 -17.8223 -17.1908 -17.1908 -16.9823 -16.9823 5.4774 5.4774 10.6778 10.6778 12.5887 12.5887 12.9915 12.9915 17.4576 17.4576 18.2888 18.2888 19.2084 19.2084 22.1721 22.1721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1609 PWs) bands (ev): -41.0260 -41.0260 -17.8741 -17.8741 -17.2242 -17.2242 -16.9915 -16.9915 6.2802 6.2802 9.7035 9.7035 12.3420 12.3420 12.5465 12.5465 18.1244 18.1244 18.4648 18.4648 19.5264 19.5264 23.1896 23.1897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1612 PWs) bands (ev): -41.0287 -41.0287 -17.8626 -17.8626 -17.2184 -17.2184 -16.9886 -16.9886 6.1033 6.1033 9.9146 9.9146 12.4780 12.4780 12.4962 12.4962 18.1386 18.1386 18.3486 18.3486 19.4297 19.4297 22.6881 22.6881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1616 PWs) bands (ev): -41.0454 -41.0454 -17.7945 -17.7945 -17.1729 -17.1729 -16.9745 -16.9745 5.1641 5.1641 11.1207 11.1207 12.7939 12.7939 13.0015 13.0015 17.4935 17.4935 18.0522 18.0522 19.0389 19.0389 21.5852 21.5852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1600 PWs) bands (ev): -41.0697 -41.0697 -17.7055 -17.7055 -17.0927 -17.0927 -16.9542 -16.9542 4.1760 4.1760 12.6389 12.6389 13.4724 13.4724 13.7810 13.7810 16.8234 16.8234 17.6023 17.6023 18.5840 18.5840 20.1657 20.1657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1592 PWs) bands (ev): -41.0922 -41.0922 -17.6341 -17.6341 -17.0045 -17.0045 -16.9338 -16.9338 3.4268 3.4268 14.1398 14.1398 14.4471 14.4471 14.6702 14.6702 16.3641 16.3641 17.1179 17.1179 18.1758 18.1758 18.9080 18.9080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1606 PWs) bands (ev): -41.0836 -41.0836 -17.6637 -17.6637 -17.0444 -17.0444 -16.9336 -16.9336 3.7196 3.7196 13.4416 13.4416 14.1334 14.1334 14.1384 14.1384 16.8798 16.8798 16.8831 16.8831 18.0541 18.0541 20.5843 20.5847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1595 PWs) bands (ev): -41.0853 -41.0853 -17.6534 -17.6534 -17.0273 -17.0273 -16.9475 -16.9475 3.6274 3.6274 13.3456 13.3456 14.4398 14.4398 14.7730 14.7730 16.1162 16.1162 17.2575 17.2575 18.3656 18.3656 19.2555 19.2555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1607 PWs) bands (ev): -41.0741 -41.0741 -17.6809 -17.6809 -17.0551 -17.0551 -16.9811 -16.9811 3.9066 3.9066 12.5434 12.5434 15.0178 15.0178 15.0411 15.0411 15.0967 15.0967 17.5081 17.5081 18.9398 18.9398 18.9618 18.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1612 PWs) bands (ev): -41.0542 -41.0542 -17.7400 -17.7400 -17.1267 -17.1267 -17.0060 -17.0060 4.4875 4.4875 11.7764 11.7764 13.8843 13.8843 14.5100 14.5100 15.7259 15.7259 17.8869 17.8869 19.2044 19.2044 19.6982 19.6982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1608 PWs) bands (ev): -41.0332 -41.0332 -17.8089 -17.8089 -17.1963 -17.1963 -17.0295 -17.0295 5.2303 5.2303 11.1143 11.1143 12.8687 12.8687 13.7101 13.7101 16.4877 16.4877 18.4364 18.4364 19.3388 19.3388 20.7345 20.7345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1606 PWs) bands (ev): -41.0191 -41.0191 -17.8566 -17.8566 -17.2408 -17.2408 -17.0451 -17.0451 5.9045 5.9045 10.5013 10.5013 12.3397 12.3397 13.0673 13.0673 17.3524 17.3524 18.5937 18.5937 19.3978 19.3978 21.9411 21.9411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1596 PWs) bands (ev): -41.0175 -41.0175 -17.8615 -17.8615 -17.2516 -17.2516 -17.0430 -17.0430 6.1311 6.1311 10.2510 10.2510 12.3037 12.3037 12.7129 12.7129 18.1647 18.1647 18.2638 18.2638 19.3519 19.3519 21.8753 21.8753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1598 PWs) bands (ev): -41.0288 -41.0288 -17.8246 -17.8246 -17.2235 -17.2235 -17.0223 -17.0223 5.6822 5.6822 10.7203 10.7203 12.5926 12.5926 12.6790 12.6790 17.6831 17.6831 18.5486 18.5486 19.3626 19.3626 20.9030 20.9030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1610 PWs) bands (ev): -41.0488 -41.0488 -17.7652 -17.7652 -17.1620 -17.1620 -16.9895 -16.9895 4.9010 4.9010 11.6465 11.6465 12.9508 12.9508 13.1225 13.1225 17.1317 17.1317 18.3546 18.3546 19.2038 19.2038 20.0982 20.0982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1600 PWs) bands (ev): -41.0697 -41.0697 -17.7055 -17.7055 -17.0927 -17.0927 -16.9542 -16.9542 4.1760 4.1760 12.6389 12.6389 13.4724 13.4724 13.7810 13.7810 16.8234 16.8234 17.6023 17.6023 18.5840 18.5840 20.1657 20.1657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1615 PWs) bands (ev): -41.0578 -41.0578 -17.7591 -17.7591 -17.1367 -17.1367 -16.9502 -16.9502 4.7038 4.7038 11.7036 11.7036 13.1655 13.1655 13.1703 13.1703 17.5417 17.5417 17.5439 17.5439 18.5899 18.5899 22.1828 22.1835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1607 PWs) bands (ev): -41.0611 -41.0611 -17.7347 -17.7347 -17.1200 -17.1200 -16.9652 -16.9652 4.4666 4.4666 12.0293 12.0293 13.2929 13.2929 13.7753 13.7753 16.7247 16.7247 17.7563 17.7563 18.7548 18.7548 20.7902 20.7902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1612 PWs) bands (ev): -41.0542 -41.0542 -17.7400 -17.7400 -17.1267 -17.1267 -17.0060 -17.0060 4.4875 4.4875 11.7764 11.7764 13.8843 13.8843 14.5100 14.5100 15.7259 15.7259 17.8869 17.8869 19.2044 19.2044 19.6982 19.6982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1620 PWs) bands (ev): -41.0396 -41.0396 -17.7769 -17.7769 -17.1659 -17.1659 -17.0402 -17.0402 4.7232 4.7232 11.4687 11.4687 14.3634 14.3634 14.9481 14.9481 14.9790 14.9790 17.8310 17.8310 19.4102 19.4102 19.4359 19.4359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1612 PWs) bands (ev): -41.0230 -41.0230 -17.8247 -17.8247 -17.2161 -17.2161 -17.0684 -17.0684 5.0949 5.0949 11.3500 11.3500 13.5000 13.5000 14.5944 14.5944 15.5847 15.5847 18.3646 18.3646 19.3725 19.3725 19.6190 19.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1613 PWs) bands (ev): -41.0106 -41.0106 -17.8568 -17.8568 -17.2542 -17.2542 -17.0932 -17.0932 5.5136 5.5136 11.3551 11.3551 12.5898 12.5898 13.8684 13.8684 16.4236 16.4236 18.7542 18.7542 19.3034 19.3034 20.4198 20.4198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1617 PWs) bands (ev): -41.0072 -41.0072 -17.8614 -17.8614 -17.2745 -17.2745 -17.0963 -17.0963 5.8659 5.8659 11.1490 11.1490 12.1090 12.1090 13.2359 13.2359 17.3669 17.3669 18.5082 18.5082 19.3835 19.3835 21.3131 21.3131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1604 PWs) bands (ev): -41.0142 -41.0142 -17.8469 -17.8469 -17.2654 -17.2654 -17.0692 -17.0692 5.9691 5.9691 10.7438 10.7438 12.2210 12.2210 12.8280 12.8280 18.0689 18.0689 18.2719 18.2719 19.5524 19.5524 20.7029 20.7029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1598 PWs) bands (ev): -41.0288 -41.0288 -17.8246 -17.8246 -17.2235 -17.2235 -17.0223 -17.0223 5.6822 5.6822 10.7203 10.7203 12.5926 12.5926 12.6790 12.6790 17.6831 17.6831 18.5486 18.5486 19.3626 19.3626 20.9030 20.9030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1616 PWs) bands (ev): -41.0454 -41.0454 -17.7945 -17.7945 -17.1729 -17.1729 -16.9745 -16.9745 5.1641 5.1641 11.1207 11.1207 12.7939 12.7939 13.0015 13.0015 17.4935 17.4935 18.0522 18.0522 19.0389 19.0389 21.5852 21.5852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1601 PWs) bands (ev): -41.0367 -41.0367 -17.8481 -17.8481 -17.1963 -17.1963 -16.9635 -16.9635 5.8091 5.8091 10.1597 10.1597 12.5665 12.5665 12.5716 12.5716 18.1572 18.1572 18.1581 18.1581 19.2499 19.2499 23.3664 23.3706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1609 PWs) bands (ev): -41.0384 -41.0384 -17.8223 -17.8223 -17.1908 -17.1908 -16.9823 -16.9823 5.4774 5.4774 10.6778 10.6778 12.5887 12.5887 12.9915 12.9915 17.4576 17.4576 18.2888 18.2888 19.2084 19.2084 22.1721 22.1721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1608 PWs) bands (ev): -41.0332 -41.0332 -17.8089 -17.8089 -17.1963 -17.1963 -17.0295 -17.0295 5.2303 5.2303 11.1143 11.1143 12.8687 12.8687 13.7101 13.7101 16.4877 16.4877 18.4364 18.4364 19.3388 19.3388 20.7345 20.7345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1612 PWs) bands (ev): -41.0230 -41.0230 -17.8247 -17.8247 -17.2161 -17.2161 -17.0684 -17.0684 5.0949 5.0949 11.3500 11.3500 13.5000 13.5000 14.5944 14.5944 15.5847 15.5847 18.3646 18.3646 19.3725 19.3725 19.6190 19.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1608 PWs) bands (ev): -41.0117 -41.0117 -17.8561 -17.8561 -17.2471 -17.2471 -17.0880 -17.0880 5.0879 5.0879 11.5647 11.5647 13.8387 13.8387 15.1639 15.1639 15.2021 15.2021 18.1054 18.1054 19.2399 19.2399 19.2661 19.2661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.7757 ( 1616 PWs) bands (ev): -41.0037 -41.0037 -17.8754 -17.8754 -17.2683 -17.2683 -17.1079 -17.1079 5.2292 5.2292 11.7843 11.7843 13.2582 13.2582 14.7995 14.7995 15.6559 15.6559 18.7445 18.7445 19.1454 19.1454 19.1742 19.1742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1604 PWs) bands (ev): -41.0020 -41.0020 -17.8720 -17.8720 -17.2765 -17.2765 -17.1196 -17.1196 5.5115 5.5115 11.9247 11.9247 12.3036 12.3036 13.9821 13.9821 16.4158 16.4158 18.7890 18.7890 19.2670 19.2670 20.2735 20.2735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1617 PWs) bands (ev): -41.0072 -41.0072 -17.8614 -17.8614 -17.2745 -17.2745 -17.0963 -17.0963 5.8659 5.8659 11.1490 11.1490 12.1090 12.1090 13.2359 13.2359 17.3669 17.3669 18.5082 18.5082 19.3835 19.3835 21.3131 21.3131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1596 PWs) bands (ev): -41.0175 -41.0175 -17.8615 -17.8615 -17.2516 -17.2516 -17.0430 -17.0430 6.1311 6.1311 10.2510 10.2510 12.3037 12.3037 12.7129 12.7129 18.1647 18.1647 18.2638 18.2638 19.3519 19.3519 21.8753 21.8753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1612 PWs) bands (ev): -41.0287 -41.0287 -17.8626 -17.8626 -17.2184 -17.2184 -16.9886 -16.9886 6.1033 6.1033 9.9146 9.9146 12.4780 12.4780 12.4962 12.4962 18.1386 18.1386 18.3486 18.3486 19.4297 19.4297 22.6881 22.6881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1622 PWs) bands (ev): -41.0287 -41.0287 -17.8844 -17.8844 -17.2161 -17.2161 -16.9686 -16.9686 6.4509 6.4509 9.3773 9.3773 12.3640 12.3640 12.3692 12.3692 18.4168 18.4168 18.4168 18.4168 19.6499 19.6499 23.8254 23.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1609 PWs) bands (ev): -41.0260 -41.0260 -17.8741 -17.8741 -17.2242 -17.2242 -16.9915 -16.9915 6.2802 6.2802 9.7035 9.7035 12.3420 12.3420 12.5465 12.5465 18.1244 18.1244 18.4648 18.4648 19.5264 19.5264 23.1896 23.1897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1606 PWs) bands (ev): -41.0191 -41.0191 -17.8566 -17.8566 -17.2408 -17.2408 -17.0451 -17.0451 5.9045 5.9045 10.5013 10.5013 12.3397 12.3397 13.0673 13.0673 17.3524 17.3524 18.5937 18.5937 19.3978 19.3978 21.9411 21.9411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1613 PWs) bands (ev): -41.0106 -41.0106 -17.8568 -17.8568 -17.2542 -17.2542 -17.0932 -17.0932 5.5136 5.5136 11.3551 11.3551 12.5898 12.5898 13.8684 13.8684 16.4236 16.4236 18.7542 18.7542 19.3034 19.3034 20.4198 20.4198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1616 PWs) bands (ev): -41.0037 -41.0037 -17.8754 -17.8754 -17.2683 -17.2683 -17.1079 -17.1079 5.2292 5.2292 11.7843 11.7843 13.2582 13.2582 14.7995 14.7995 15.6559 15.6559 18.7445 18.7445 19.1454 19.1454 19.1742 19.1742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1604 PWs) bands (ev): -41.0010 -41.0010 -17.8865 -17.8865 -17.2764 -17.2764 -17.1062 -17.1062 5.1256 5.1256 11.8960 11.8960 13.6510 13.6510 15.3231 15.3231 15.3652 15.3652 18.2136 18.2136 19.0361 19.0361 19.0612 19.0612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9565 0.9565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.1225 ( 1595 PWs) bands (ev): -41.0853 -41.0853 -17.6534 -17.6534 -17.0273 -17.0273 -16.9475 -16.9475 3.6274 3.6274 13.3456 13.3456 14.4398 14.4398 14.7730 14.7730 16.1162 16.1162 17.2575 17.2575 18.3656 18.3656 19.2555 19.2555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1592 PWs) bands (ev): -41.0922 -41.0922 -17.6341 -17.6341 -17.0045 -17.0045 -16.9338 -16.9338 3.4268 3.4268 14.1398 14.1398 14.4471 14.4471 14.6702 14.6702 16.3641 16.3641 17.1179 17.1179 18.1758 18.1758 18.9080 18.9080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1597 PWs) bands (ev): -41.0671 -41.0671 -17.7066 -17.7066 -17.0927 -17.0927 -16.9736 -16.9736 4.1894 4.1894 12.3676 12.3676 13.9286 13.9286 14.0039 14.0039 16.3086 16.3086 17.7739 17.7739 18.9677 18.9677 19.5293 19.5293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1609 PWs) bands (ev): -41.0445 -41.0445 -17.7787 -17.7787 -17.1698 -17.1698 -17.0007 -17.0007 4.9924 4.9924 11.3980 11.3980 12.9987 12.9987 13.3637 13.3637 16.8715 16.8715 18.2850 18.2850 19.2118 19.2118 20.4997 20.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1614 PWs) bands (ev): -41.0261 -41.0261 -17.8424 -17.8424 -17.2250 -17.2250 -17.0226 -17.0226 5.8086 5.8086 10.4862 10.4862 12.4614 12.4614 12.8685 12.8685 17.5644 17.5644 18.5069 18.5069 19.3654 19.3654 21.6469 21.6469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1600 PWs) bands (ev): -41.0191 -41.0191 -17.8680 -17.8680 -17.2441 -17.2441 -17.0312 -17.0312 6.2021 6.2021 10.0538 10.0538 12.3197 12.3197 12.6672 12.6672 18.1319 18.1319 18.3262 18.3262 19.3955 19.3955 22.4472 22.4472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1607 PWs) bands (ev): -41.0611 -41.0611 -17.7347 -17.7347 -17.1200 -17.1200 -16.9652 -16.9652 4.4666 4.4666 12.0293 12.0293 13.2929 13.2929 13.7753 13.7753 16.7247 16.7247 17.7563 17.7563 18.7548 18.7548 20.7902 20.7902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1600 PWs) bands (ev): -41.0697 -41.0697 -17.7055 -17.7055 -17.0927 -17.0927 -16.9542 -16.9542 4.1760 4.1760 12.6389 12.6389 13.4724 13.4724 13.7810 13.7810 16.8234 16.8234 17.6023 17.6023 18.5840 18.5840 20.1657 20.1657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1597 PWs) bands (ev): -41.0671 -41.0671 -17.7066 -17.7066 -17.0927 -17.0927 -16.9736 -16.9736 4.1894 4.1894 12.3676 12.3676 13.9286 13.9286 14.0039 14.0039 16.3086 16.3086 17.7739 17.7739 18.9677 18.9677 19.5293 19.5293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1612 PWs) bands (ev): -41.0542 -41.0542 -17.7400 -17.7400 -17.1267 -17.1267 -17.0060 -17.0060 4.4875 4.4875 11.7764 11.7764 13.8843 13.8843 14.5100 14.5100 15.7259 15.7259 17.8869 17.8869 19.2044 19.2044 19.6982 19.6982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1607 PWs) bands (ev): -41.0359 -41.0359 -17.7913 -17.7913 -17.1830 -17.1830 -17.0388 -17.0388 4.9794 4.9794 11.3512 11.3512 13.4413 13.4413 13.9619 13.9619 16.1205 16.1205 18.3444 18.3444 19.4224 19.4224 19.7909 19.7909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1617 PWs) bands (ev): -41.0192 -41.0192 -17.8375 -17.8375 -17.2333 -17.2333 -17.0701 -17.0701 5.5177 5.5177 11.1035 11.1035 12.6967 12.6967 13.4119 13.4119 16.8248 16.8248 18.7042 18.7042 19.3645 19.3645 20.4101 20.4101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1613 PWs) bands (ev): -41.0105 -41.0105 -17.8597 -17.8597 -17.2616 -17.2616 -17.0866 -17.0866 5.9113 5.9113 10.8888 10.8888 12.2592 12.2592 13.0301 13.0301 17.5968 17.5968 18.4937 18.4937 19.2937 19.2937 21.5058 21.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1613 PWs) bands (ev): -41.0132 -41.0132 -17.8521 -17.8521 -17.2603 -17.2603 -17.0763 -17.0763 5.9524 5.9524 10.7693 10.7693 12.2869 12.2869 12.8377 12.8377 17.9611 17.9611 18.3498 18.3498 19.3689 19.3689 21.0174 21.0174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1599 PWs) bands (ev): -41.0262 -41.0262 -17.8216 -17.8216 -17.2254 -17.2254 -17.0431 -17.0431 5.5779 5.5779 10.9505 10.9505 12.6513 12.6513 12.8841 12.8841 17.3720 17.3720 18.6903 18.6903 19.4768 19.4768 20.3271 20.3271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1609 PWs) bands (ev): -41.0445 -41.0445 -17.7787 -17.7787 -17.1698 -17.1698 -17.0007 -17.0007 4.9924 4.9924 11.3980 11.3980 12.9987 12.9987 13.3637 13.3637 16.8715 16.8715 18.2850 18.2850 19.2118 19.2118 20.4997 20.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1609 PWs) bands (ev): -41.0384 -41.0384 -17.8223 -17.8223 -17.1908 -17.1908 -16.9823 -16.9823 5.4774 5.4774 10.6778 10.6778 12.5887 12.5887 12.9915 12.9915 17.4576 17.4576 18.2888 18.2888 19.2084 19.2084 22.1721 22.1721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1616 PWs) bands (ev): -41.0454 -41.0454 -17.7945 -17.7945 -17.1729 -17.1729 -16.9745 -16.9745 5.1641 5.1641 11.1207 11.1207 12.7939 12.7939 13.0015 13.0015 17.4935 17.4935 18.0522 18.0522 19.0389 19.0389 21.5852 21.5852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1609 PWs) bands (ev): -41.0445 -41.0445 -17.7787 -17.7787 -17.1698 -17.1698 -17.0007 -17.0007 4.9924 4.9924 11.3980 11.3980 12.9987 12.9987 13.3637 13.3637 16.8715 16.8715 18.2850 18.2850 19.2118 19.2118 20.4997 20.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1607 PWs) bands (ev): -41.0359 -41.0359 -17.7913 -17.7913 -17.1830 -17.1830 -17.0388 -17.0388 4.9794 4.9794 11.3512 11.3512 13.4413 13.4413 13.9619 13.9619 16.1205 16.1205 18.3444 18.3444 19.4224 19.4224 19.7909 19.7909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1612 PWs) bands (ev): -41.0230 -41.0230 -17.8247 -17.8247 -17.2161 -17.2161 -17.0684 -17.0684 5.0949 5.0949 11.3500 11.3500 13.5000 13.5000 14.5944 14.5944 15.5847 15.5847 18.3646 18.3646 19.3725 19.3725 19.6190 19.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1621 PWs) bands (ev): -41.0106 -41.0106 -17.8552 -17.8552 -17.2488 -17.2488 -17.0981 -17.0981 5.3049 5.3049 11.5150 11.5150 13.1502 13.1502 14.0955 14.0955 16.1643 16.1643 18.7627 18.7627 19.2578 19.2578 19.5138 19.5138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1616 PWs) bands (ev): -41.0036 -41.0036 -17.8662 -17.8662 -17.2671 -17.2671 -17.1237 -17.1237 5.5745 5.5745 11.7339 11.7339 12.4530 12.4530 13.5004 13.5004 16.8979 16.8979 18.7957 18.7957 19.1931 19.1931 20.2406 20.2406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1610 PWs) bands (ev): -41.0046 -41.0046 -17.8605 -17.8605 -17.2741 -17.2741 -17.1179 -17.1179 5.8343 5.8343 11.4734 11.4734 12.0521 12.0521 13.0973 13.0973 17.6401 17.6401 18.4229 18.4229 19.3461 19.3461 20.9619 20.9619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1613 PWs) bands (ev): -41.0132 -41.0132 -17.8521 -17.8521 -17.2603 -17.2603 -17.0763 -17.0763 5.9524 5.9524 10.7693 10.7693 12.2869 12.2869 12.8377 12.8377 17.9611 17.9611 18.3498 18.3498 19.3689 19.3689 21.0174 21.0174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1614 PWs) bands (ev): -41.0261 -41.0261 -17.8424 -17.8424 -17.2250 -17.2250 -17.0226 -17.0226 5.8086 5.8086 10.4862 10.4862 12.4614 12.4614 12.8685 12.8685 17.5644 17.5644 18.5069 18.5069 19.3654 19.3654 21.6469 21.6469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1609 PWs) bands (ev): -41.0260 -41.0260 -17.8741 -17.8741 -17.2242 -17.2242 -16.9915 -16.9915 6.2802 6.2802 9.7035 9.7035 12.3420 12.3420 12.5465 12.5465 18.1244 18.1244 18.4648 18.4648 19.5264 19.5264 23.1896 23.1897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1612 PWs) bands (ev): -41.0287 -41.0287 -17.8626 -17.8626 -17.2184 -17.2184 -16.9886 -16.9886 6.1033 6.1033 9.9146 9.9146 12.4780 12.4780 12.4962 12.4962 18.1386 18.1386 18.3486 18.3486 19.4297 19.4297 22.6881 22.6881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1614 PWs) bands (ev): -41.0261 -41.0261 -17.8424 -17.8424 -17.2250 -17.2250 -17.0226 -17.0226 5.8086 5.8086 10.4862 10.4862 12.4614 12.4614 12.8685 12.8685 17.5644 17.5644 18.5069 18.5069 19.3654 19.3654 21.6469 21.6469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1617 PWs) bands (ev): -41.0192 -41.0192 -17.8375 -17.8375 -17.2333 -17.2333 -17.0701 -17.0701 5.5177 5.5177 11.1035 11.1035 12.6967 12.6967 13.4119 13.4119 16.8248 16.8248 18.7042 18.7042 19.3645 19.3645 20.4101 20.4101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1621 PWs) bands (ev): -41.0106 -41.0106 -17.8552 -17.8552 -17.2488 -17.2488 -17.0981 -17.0981 5.3049 5.3049 11.5150 11.5150 13.1502 13.1502 14.0955 14.0955 16.1643 16.1643 18.7627 18.7627 19.2578 19.2578 19.5138 19.5138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1616 PWs) bands (ev): -41.0037 -41.0037 -17.8754 -17.8754 -17.2683 -17.2683 -17.1079 -17.1079 5.2292 5.2292 11.7843 11.7843 13.2582 13.2582 14.7995 14.7995 15.6559 15.6559 18.7445 18.7445 19.1454 19.1454 19.1742 19.1742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1624 PWs) bands (ev): -41.0010 -41.0010 -17.8783 -17.8783 -17.2727 -17.2727 -17.1219 -17.1219 5.3236 5.3236 11.9069 11.9069 13.0482 13.0482 14.1425 14.1425 16.2640 16.2640 19.0133 19.0133 19.0524 19.0524 19.2391 19.2391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1616 PWs) bands (ev): -41.0036 -41.0036 -17.8662 -17.8662 -17.2671 -17.2671 -17.1237 -17.1237 5.5745 5.5745 11.7339 11.7339 12.4530 12.4530 13.5004 13.5004 16.8979 16.8979 18.7957 18.7957 19.1931 19.1931 20.2406 20.2406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1613 PWs) bands (ev): -41.0105 -41.0105 -17.8597 -17.8597 -17.2616 -17.2616 -17.0866 -17.0866 5.9113 5.9113 10.8888 10.8888 12.2592 12.2592 13.0301 13.0301 17.5968 17.5968 18.4937 18.4937 19.2937 19.2937 21.5058 21.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1600 PWs) bands (ev): -41.0191 -41.0191 -17.8680 -17.8680 -17.2441 -17.2441 -17.0312 -17.0312 6.2021 6.2021 10.0538 10.0538 12.3197 12.3197 12.6672 12.6672 18.1319 18.1319 18.3262 18.3262 19.3955 19.3955 22.4472 22.4472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1608 PWs) bands (ev): -41.0332 -41.0332 -17.8089 -17.8089 -17.1963 -17.1963 -17.0295 -17.0295 5.2303 5.2303 11.1143 11.1143 12.8687 12.8687 13.7101 13.7101 16.4877 16.4877 18.4364 18.4364 19.3388 19.3388 20.7345 20.7345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1609 PWs) bands (ev): -41.0445 -41.0445 -17.7787 -17.7787 -17.1698 -17.1698 -17.0007 -17.0007 4.9924 4.9924 11.3980 11.3980 12.9987 12.9987 13.3637 13.3637 16.8715 16.8715 18.2850 18.2850 19.2118 19.2118 20.4997 20.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1610 PWs) bands (ev): -41.0488 -41.0488 -17.7652 -17.7652 -17.1620 -17.1620 -16.9895 -16.9895 4.9010 4.9010 11.6465 11.6465 12.9508 12.9508 13.1225 13.1225 17.1317 17.1317 18.3546 18.3546 19.2038 19.2038 20.0982 20.0982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1617 PWs) bands (ev): -41.0192 -41.0192 -17.8375 -17.8375 -17.2333 -17.2333 -17.0701 -17.0701 5.5177 5.5177 11.1035 11.1035 12.6967 12.6967 13.4119 13.4119 16.8248 16.8248 18.7042 18.7042 19.3645 19.3645 20.4101 20.4101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1616 PWs) bands (ev): -41.0079 -41.0079 -17.8549 -17.8549 -17.2589 -17.2589 -17.1135 -17.1135 5.7410 5.7410 11.3565 11.3565 12.4311 12.4311 12.9788 12.9788 17.5382 17.5382 18.6375 18.6375 19.2889 19.2889 20.3612 20.3612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1608 PWs) bands (ev): -41.0036 -41.0036 -17.8604 -17.8604 -17.2654 -17.2654 -17.1345 -17.1345 5.8235 5.8235 11.5910 11.5910 12.1832 12.1832 12.8522 12.8522 18.1534 18.1534 18.1877 18.1877 19.1731 19.1731 21.0177 21.0177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1606 PWs) bands (ev): -41.0191 -41.0191 -17.8566 -17.8566 -17.2408 -17.2408 -17.0451 -17.0451 5.9045 5.9045 10.5013 10.5013 12.3397 12.3397 13.0673 13.0673 17.3524 17.3524 18.5937 18.5937 19.3978 19.3978 21.9411 21.9411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1614 PWs) bands (ev): -41.0261 -41.0261 -17.8424 -17.8424 -17.2250 -17.2250 -17.0226 -17.0226 5.8086 5.8086 10.4862 10.4862 12.4614 12.4614 12.8685 12.8685 17.5644 17.5644 18.5069 18.5069 19.3654 19.3654 21.6469 21.6469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1598 PWs) bands (ev): -41.0288 -41.0288 -17.8246 -17.8246 -17.2235 -17.2235 -17.0223 -17.0223 5.6822 5.6822 10.7203 10.7203 12.5926 12.5926 12.6790 12.6790 17.6831 17.6831 18.5486 18.5486 19.3626 19.3626 20.9030 20.9030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1599 PWs) bands (ev): -41.0262 -41.0262 -17.8216 -17.8216 -17.2254 -17.2254 -17.0431 -17.0431 5.5779 5.5779 10.9505 10.9505 12.6513 12.6513 12.8841 12.8841 17.3720 17.3720 18.6903 18.6903 19.4768 19.4768 20.3271 20.3271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1617 PWs) bands (ev): -41.0192 -41.0192 -17.8375 -17.8375 -17.2333 -17.2333 -17.0701 -17.0701 5.5177 5.5177 11.1035 11.1035 12.6967 12.6967 13.4119 13.4119 16.8248 16.8248 18.7042 18.7042 19.3645 19.3645 20.4101 20.4101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1613 PWs) bands (ev): -41.0106 -41.0106 -17.8568 -17.8568 -17.2542 -17.2542 -17.0932 -17.0932 5.5136 5.5136 11.3551 11.3551 12.5898 12.5898 13.8684 13.8684 16.4236 16.4236 18.7542 18.7542 19.3034 19.3034 20.4198 20.4198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1616 PWs) bands (ev): -41.0036 -41.0036 -17.8662 -17.8662 -17.2671 -17.2671 -17.1237 -17.1237 5.5745 5.5745 11.7339 11.7339 12.4530 12.4530 13.5004 13.5004 16.8979 16.8979 18.7957 18.7957 19.1931 19.1931 20.2406 20.2406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1622 PWs) bands (ev): -41.0009 -41.0009 -17.8647 -17.8647 -17.2627 -17.2627 -17.1515 -17.1515 5.6910 5.6910 12.0143 12.0143 12.3709 12.3709 12.7905 12.7905 17.6821 17.6821 18.6778 18.6778 19.0520 19.0520 20.3914 20.3914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1608 PWs) bands (ev): -41.0036 -41.0036 -17.8604 -17.8604 -17.2654 -17.2654 -17.1345 -17.1345 5.8235 5.8235 11.5910 11.5910 12.1832 12.1832 12.8522 12.8522 18.1534 18.1534 18.1877 18.1877 19.1731 19.1731 21.0177 21.0177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1613 PWs) bands (ev): -41.0105 -41.0105 -17.8597 -17.8597 -17.2616 -17.2616 -17.0866 -17.0866 5.9113 5.9113 10.8888 10.8888 12.2592 12.2592 13.0301 13.0301 17.5968 17.5968 18.4937 18.4937 19.2937 19.2937 21.5058 21.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1596 PWs) bands (ev): -41.0175 -41.0175 -17.8615 -17.8615 -17.2516 -17.2516 -17.0430 -17.0430 6.1311 6.1311 10.2510 10.2510 12.3037 12.3037 12.7129 12.7129 18.1647 18.1647 18.2638 18.2638 19.3519 19.3519 21.8753 21.8753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1600 PWs) bands (ev): -41.0191 -41.0191 -17.8680 -17.8680 -17.2441 -17.2441 -17.0312 -17.0312 6.2021 6.2021 10.0538 10.0538 12.3197 12.3197 12.6672 12.6672 18.1319 18.1319 18.3262 18.3262 19.3955 19.3955 22.4472 22.4472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1613 PWs) bands (ev): -41.0132 -41.0132 -17.8521 -17.8521 -17.2603 -17.2603 -17.0763 -17.0763 5.9524 5.9524 10.7693 10.7693 12.2869 12.2869 12.8377 12.8377 17.9611 17.9611 18.3498 18.3498 19.3689 19.3689 21.0174 21.0174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1616 PWs) bands (ev): -41.0079 -41.0079 -17.8549 -17.8549 -17.2589 -17.2589 -17.1135 -17.1135 5.7410 5.7410 11.3565 11.3565 12.4311 12.4311 12.9788 12.9788 17.5382 17.5382 18.6375 18.6375 19.2889 19.2889 20.3612 20.3612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1616 PWs) bands (ev): -41.0036 -41.0036 -17.8662 -17.8662 -17.2671 -17.2671 -17.1237 -17.1237 5.5745 5.5745 11.7339 11.7339 12.4530 12.4530 13.5004 13.5004 16.8979 16.8979 18.7957 18.7957 19.1931 19.1931 20.2406 20.2406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1604 PWs) bands (ev): -41.0020 -41.0020 -17.8720 -17.8720 -17.2765 -17.2765 -17.1196 -17.1196 5.5115 5.5115 11.9247 11.9247 12.3036 12.3036 13.9821 13.9821 16.4158 16.4158 18.7890 18.7890 19.2670 19.2670 20.2735 20.2735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1617 PWs) bands (ev): -41.0072 -41.0072 -17.8614 -17.8614 -17.2745 -17.2745 -17.0963 -17.0963 5.8659 5.8659 11.1490 11.1490 12.1090 12.1090 13.2359 13.2359 17.3669 17.3669 18.5082 18.5082 19.3835 19.3835 21.3131 21.3131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1613 PWs) bands (ev): -41.0105 -41.0105 -17.8597 -17.8597 -17.2616 -17.2616 -17.0866 -17.0866 5.9113 5.9113 10.8888 10.8888 12.2592 12.2592 13.0301 13.0301 17.5968 17.5968 18.4937 18.4937 19.2937 19.2937 21.5058 21.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1613 PWs) bands (ev): -41.0132 -41.0132 -17.8521 -17.8521 -17.2603 -17.2603 -17.0763 -17.0763 5.9524 5.9524 10.7693 10.7693 12.2869 12.2869 12.8377 12.8377 17.9611 17.9611 18.3498 18.3498 19.3689 19.3689 21.0174 21.0174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1604 PWs) bands (ev): -41.0142 -41.0142 -17.8469 -17.8469 -17.2654 -17.2654 -17.0692 -17.0692 5.9691 5.9691 10.7438 10.7438 12.2210 12.2210 12.8280 12.8280 18.0689 18.0689 18.2719 18.2719 19.5524 19.5524 20.7029 20.7029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1610 PWs) bands (ev): -41.0046 -41.0046 -17.8605 -17.8605 -17.2741 -17.2741 -17.1179 -17.1179 5.8343 5.8343 11.4734 11.4734 12.0521 12.0521 13.0973 13.0973 17.6401 17.6401 18.4229 18.4229 19.3461 19.3461 20.9619 20.9619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1608 PWs) bands (ev): -41.0036 -41.0036 -17.8604 -17.8604 -17.2654 -17.2654 -17.1345 -17.1345 5.8235 5.8235 11.5910 11.5910 12.1832 12.1832 12.8522 12.8522 18.1534 18.1534 18.1877 18.1877 19.1731 19.1731 21.0177 21.0177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 15.4072 ev ! total energy = -127.92535845 Ry Harris-Foulkes estimate = -127.92535845 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -27.06533644 Ry hartree contribution = 21.55523920 Ry xc contribution = -19.02309729 Ry ewald contribution = -103.39214206 Ry smearing contrib. (-TS) = -0.00002187 Ry convergence has been achieved in 10 iterations Writing output data file TiC.save init_run : 0.80s CPU 1.02s WALL ( 1 calls) electrons : 30.62s CPU 35.45s WALL ( 1 calls) Called by init_run: wfcinit : 0.71s CPU 0.81s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 27.78s CPU 32.06s WALL ( 10 calls) sum_band : 2.71s CPU 2.81s WALL ( 10 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.00s CPU 0.01s WALL ( 11 calls) newd : 0.11s CPU 0.11s WALL ( 11 calls) mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.10s WALL ( 2436 calls) cegterg : 26.90s CPU 27.77s WALL ( 1160 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.08s WALL ( 1160 calls) addusdens : 0.01s CPU 0.01s WALL ( 10 calls) Called by *egterg: h_psi : 15.03s CPU 15.62s WALL ( 5035 calls) s_psi : 0.15s CPU 0.18s WALL ( 5035 calls) g_psi : 0.02s CPU 0.03s WALL ( 3759 calls) cdiaghg : 10.19s CPU 10.53s WALL ( 4919 calls) cegterg:over : 0.73s CPU 0.70s WALL ( 3759 calls) cegterg:upda : 0.54s CPU 0.53s WALL ( 3759 calls) cegterg:last : 0.26s CPU 0.25s WALL ( 1276 calls) cdiaghg:chol : 0.58s CPU 0.56s WALL ( 4919 calls) cdiaghg:inve : 0.12s CPU 0.13s WALL ( 4919 calls) cdiaghg:para : 0.81s CPU 0.75s WALL ( 9838 calls) Called by h_psi: h_psi:vloc : 13.86s CPU 14.43s WALL ( 5035 calls) h_psi:vnl : 1.14s CPU 1.17s WALL ( 5035 calls) add_vuspsi : 0.57s CPU 0.61s WALL ( 5035 calls) General routines calbec : 0.66s CPU 0.70s WALL ( 6195 calls) fft : 0.04s CPU 0.02s WALL ( 325 calls) ffts : 0.00s CPU 0.01s WALL ( 84 calls) fftw : 15.53s CPU 16.05s WALL ( 386896 calls) interpolate : 0.02s CPU 0.01s WALL ( 84 calls) Parallel routines fft_scatter : 7.55s CPU 7.92s WALL ( 387305 calls) PWSCF : 33.53s CPU 47.06s WALL This run was terminated on: 17:29:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=