Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 9:38 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 21 21 6 393 393 66 Max 23 23 7 395 395 69 Sum 769 769 241 14163 14163 2421 bravais-lattice index = 14 lattice parameter (alat) = 5.9104 a.u. unit-cell volume = 145.9978 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 5.910448 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Ti 12.00 47.86700 Ti( 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: 14163 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 102, 22) NL pseudopotentials 0.03 Mb ( 51, 38) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 394) G-vector shells 0.00 Mb ( 146) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 102, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.03 Mb ( 38, 2, 22) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 13.88804, renormalised to 14.00000 Starting wfc are 4 randomized atomic wfcs + 18 random wfc total cpu time spent up to now is 0.9 secs per-process dynamical memory: 15.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 7.6 secs total energy = -117.73731739 Ry Harris-Foulkes estimate = -117.89579671 Ry estimated scf accuracy < 0.22604546 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 3.0 total cpu time spent up to now is 10.5 secs total energy = -117.79257731 Ry Harris-Foulkes estimate = -117.85140421 Ry estimated scf accuracy < 0.10097713 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-04, avg # of iterations = 2.0 total cpu time spent up to now is 12.6 secs total energy = -117.81753388 Ry Harris-Foulkes estimate = -117.81808981 Ry estimated scf accuracy < 0.00109779 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-06, avg # of iterations = 2.8 total cpu time spent up to now is 15.4 secs total energy = -117.81793818 Ry Harris-Foulkes estimate = -117.81794293 Ry estimated scf accuracy < 0.00001638 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 2.0 total cpu time spent up to now is 17.5 secs total energy = -117.81793870 Ry Harris-Foulkes estimate = -117.81793956 Ry estimated scf accuracy < 0.00000332 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 2.0 total cpu time spent up to now is 19.7 secs total energy = -117.81793902 Ry Harris-Foulkes estimate = -117.81793905 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-10, avg # of iterations = 2.2 total cpu time spent up to now is 22.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -45.1282 -45.1282 -21.6409 -21.6409 -20.9787 -20.9787 -20.9787 -20.9787 1.5807 1.5807 11.8592 11.8592 11.8592 11.8592 11.8834 11.8834 12.6234 12.6234 13.6397 13.6397 13.6397 13.6397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1225 ( 1783 PWs) bands (ev): -45.1228 -45.1228 -21.6568 -21.6568 -21.0067 -21.0067 -20.9836 -20.9836 1.8265 1.8265 10.4218 10.4218 11.9555 11.9555 11.9747 11.9747 13.5792 13.5792 13.5835 13.5835 14.2331 14.2331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 1781 PWs) bands (ev): -45.1085 -45.1085 -21.7019 -21.7019 -21.0751 -21.0751 -20.9964 -20.9964 2.5136 2.5136 8.9596 8.9596 12.1335 12.1335 12.1615 12.1615 13.5360 13.5360 13.5510 13.5510 16.0373 16.0373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5223 0.5223 0.1223 0.1223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3674 ( 1775 PWs) bands (ev): -45.0907 -45.0907 -21.7649 -21.7649 -21.1500 -21.1500 -21.0122 -21.0122 3.4789 3.4789 7.8633 7.8633 12.1442 12.1442 12.1768 12.1768 13.7883 13.7883 13.8098 13.8098 17.1799 17.1799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3327 0.3327 0.0433 0.0433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 1763 PWs) bands (ev): -45.0763 -45.0763 -21.8217 -21.8217 -21.2030 -21.2030 -21.0248 -21.0248 4.4047 4.4047 7.1800 7.1800 12.0247 12.0247 12.0557 12.0557 14.2152 14.2152 14.2361 14.2361 17.2111 17.2111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1772 PWs) bands (ev): -45.0708 -45.0708 -21.8447 -21.8447 -21.2215 -21.2215 -21.0297 -21.0297 4.8126 4.8126 6.9423 6.9423 11.9640 11.9640 11.9939 11.9939 14.4202 14.4202 14.4404 14.4404 16.9265 16.9265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0408 ( 1783 PWs) bands (ev): -45.1228 -45.1228 -21.6568 -21.6568 -21.0067 -21.0067 -20.9836 -20.9836 1.8265 1.8265 10.4218 10.4218 11.9555 11.9555 11.9747 11.9747 13.5792 13.5792 13.5835 13.5835 14.2331 14.2331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.0816 ( 1780 PWs) bands (ev): -45.1210 -45.1210 -21.6618 -21.6618 -21.0098 -21.0098 -20.9917 -20.9917 1.9099 1.9099 10.1484 10.1484 12.0148 12.0148 12.0321 12.0321 13.3700 13.3700 13.7184 13.7184 14.5381 14.5381 occupation numbers 1.0000 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.2041 ( 1775 PWs) bands (ev): -45.1096 -45.1096 -21.6962 -21.6962 -21.0627 -21.0627 -21.0045 -21.0045 2.4555 2.4555 9.0300 9.0300 12.1884 12.1884 12.2232 12.2232 13.1334 13.1334 13.7850 13.7850 15.9565 15.9565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0190 0.0190 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.3266 ( 1769 PWs) bands (ev): -45.0930 -45.0930 -21.7515 -21.7515 -21.1348 -21.1348 -21.0212 -21.0212 3.3446 3.3446 7.9809 7.9809 12.0995 12.0995 12.3191 12.3191 13.3390 13.3390 13.9861 13.9861 17.1978 17.1978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9300 0.9300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.4491 ( 1770 PWs) bands (ev): -45.0775 -45.0775 -21.8084 -21.8084 -21.1944 -21.1944 -21.0371 -21.0371 4.3210 4.3210 7.2457 7.2457 11.8260 11.8260 12.2413 12.2413 13.9328 13.9328 14.3183 14.3183 17.3985 17.3985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.6532 ( 1760 PWs) bands (ev): -45.0690 -45.0690 -21.8415 -21.8415 -21.2241 -21.2241 -21.0458 -21.0458 4.9476 4.9476 6.9003 6.9003 11.6720 11.6720 12.1518 12.1518 14.4373 14.4373 14.4733 14.4733 16.9134 16.9134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2214 0.2214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.5307 ( 1767 PWs) bands (ev): -45.0708 -45.0708 -21.8341 -21.8341 -21.2183 -21.2183 -21.0437 -21.0437 4.8024 4.8024 6.9823 6.9823 11.7115 11.7115 12.1697 12.1697 14.1477 14.1477 14.6050 14.6050 17.0431 17.0431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0712 0.0712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.4082 ( 1771 PWs) bands (ev): -45.0823 -45.0823 -21.7903 -21.7903 -21.1777 -21.1777 -21.0314 -21.0314 3.9990 3.9990 7.4729 7.4729 11.8995 11.8995 12.3003 12.3003 13.6029 13.6029 14.3110 14.3110 17.4352 17.4352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1777 PWs) bands (ev): -45.0989 -45.0989 -21.7316 -21.7316 -21.1118 -21.1118 -21.0132 -21.0132 3.0139 3.0139 8.3288 8.3288 12.0838 12.0838 12.3586 12.3586 13.2242 13.2242 13.9041 13.9041 16.8334 16.8334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9769 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.1633 ( 1771 PWs) bands (ev): -45.1144 -45.1144 -21.6820 -21.6820 -21.0445 -21.0445 -20.9950 -20.9950 2.2218 2.2218 9.4480 9.4480 12.0760 12.0760 12.1305 12.1305 13.3407 13.3407 13.6867 13.6867 15.4353 15.4353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9868 0.9868 0.5770 0.5770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 1781 PWs) bands (ev): -45.1085 -45.1085 -21.7019 -21.7019 -21.0751 -21.0751 -20.9964 -20.9964 2.5136 2.5136 8.9596 8.9596 12.1335 12.1335 12.1615 12.1615 13.5360 13.5360 13.5510 13.5510 16.0373 16.0373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5223 0.5223 0.1223 0.1223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0408 ( 1775 PWs) bands (ev): -45.1096 -45.1096 -21.6962 -21.6962 -21.0627 -21.0627 -21.0045 -21.0045 2.4555 2.4555 9.0300 9.0300 12.1884 12.1884 12.2232 12.2232 13.1334 13.1334 13.7850 13.7850 15.9565 15.9565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0190 0.0190 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 1784 PWs) bands (ev): -45.1019 -45.1019 -21.7178 -21.7178 -21.0870 -21.0870 -21.0255 -21.0255 2.8502 2.8502 8.4548 8.4548 12.4736 12.4736 12.4984 12.4984 12.5653 12.5653 13.9310 13.9310 16.7153 16.7153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2858 ( 1764 PWs) bands (ev): -45.0883 -45.0883 -21.7603 -21.7603 -21.1414 -21.1414 -21.0459 -21.0459 3.6208 3.6208 7.6942 7.6942 11.8866 11.8866 12.7319 12.7319 13.0441 13.0441 14.1099 14.1099 17.7006 17.7006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1765 PWs) bands (ev): -45.0739 -45.0739 -21.8073 -21.8073 -21.1955 -21.1955 -21.0672 -21.0672 4.5747 4.5747 7.0773 7.0773 11.3184 11.3184 12.7457 12.7457 13.7877 13.7877 14.3900 14.3900 17.8463 17.8463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1768 PWs) bands (ev): -45.0643 -45.0643 -21.8388 -21.8388 -21.2303 -21.2303 -21.0823 -21.0823 5.3293 5.3293 6.7541 6.7541 11.0009 11.0009 12.6459 12.6459 14.4656 14.4656 14.5954 14.5954 16.9761 16.9761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1774 PWs) bands (ev): -45.0631 -45.0631 -21.8416 -21.8416 -21.2365 -21.2365 -21.0834 -21.0834 5.4049 5.4049 6.7763 6.7763 11.0112 11.0112 12.6002 12.6002 14.1181 14.1181 15.0576 15.0576 16.7312 16.7312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1768 PWs) bands (ev): -45.0709 -45.0709 -21.8163 -21.8163 -21.2115 -21.2115 -21.0687 -21.0687 4.7828 4.7828 7.0626 7.0626 11.3048 11.3048 12.6838 12.6838 13.4900 13.4900 14.8861 14.8861 17.4080 17.4080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1769 PWs) bands (ev): -45.0846 -45.0846 -21.7745 -21.7745 -21.1635 -21.1635 -21.0423 -21.0423 3.8507 3.8507 7.6073 7.6073 11.7419 11.7419 12.8141 12.8141 12.9334 12.9334 14.4031 14.4031 17.5529 17.5529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1777 PWs) bands (ev): -45.0989 -45.0989 -21.7316 -21.7316 -21.1118 -21.1118 -21.0132 -21.0132 3.0139 3.0139 8.3288 8.3288 12.0838 12.0838 12.3586 12.3586 13.2242 13.2242 13.9041 13.9041 16.8334 16.8334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9769 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.1225 ( 1775 PWs) bands (ev): -45.0907 -45.0907 -21.7649 -21.7649 -21.1500 -21.1500 -21.0122 -21.0122 3.4789 3.4789 7.8633 7.8633 12.1442 12.1442 12.1768 12.1768 13.7883 13.7883 13.8098 13.8098 17.1799 17.1799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3327 0.3327 0.0433 0.0433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.0000 ( 1769 PWs) bands (ev): -45.0930 -45.0930 -21.7515 -21.7515 -21.1348 -21.1348 -21.0212 -21.0212 3.3446 3.3446 7.9809 7.9809 12.0995 12.0995 12.3191 12.3191 13.3390 13.3390 13.9861 13.9861 17.1978 17.1978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9300 0.9300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.1225 ( 1764 PWs) bands (ev): -45.0883 -45.0883 -21.7603 -21.7603 -21.1414 -21.1414 -21.0459 -21.0459 3.6208 3.6208 7.6942 7.6942 11.8866 11.8866 12.7319 12.7319 13.0441 13.0441 14.1099 14.1099 17.7006 17.7006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1744 PWs) bands (ev): -45.0783 -45.0783 -21.7897 -21.7897 -21.1748 -21.1748 -21.0671 -21.0671 4.2599 4.2599 7.1939 7.1939 11.3474 11.3474 13.2183 13.2183 13.2406 13.2406 14.2052 14.2052 18.4990 18.4990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1751 PWs) bands (ev): -45.0670 -45.0670 -21.8247 -21.8247 -21.2137 -21.2137 -21.0890 -21.0890 5.1263 5.1263 6.7412 6.7412 10.6890 10.6890 13.4541 13.4541 13.8236 13.8236 14.4180 14.4180 18.6781 18.6781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1764 PWs) bands (ev): -45.0585 -45.0585 -21.8475 -21.8475 -21.2406 -21.2406 -21.1109 -21.1109 5.8904 5.8904 6.5157 6.5157 10.2479 10.2479 13.3810 13.3810 14.5001 14.5001 14.6717 14.6717 17.3977 17.3977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1757 PWs) bands (ev): -45.0562 -45.0562 -21.8504 -21.8504 -21.2503 -21.2503 -21.1190 -21.1190 5.9835 5.9835 6.6593 6.6593 10.2592 10.2592 13.2421 13.2421 14.1606 14.1606 15.5444 15.5444 16.3266 16.3266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1778 PWs) bands (ev): -45.0609 -45.0609 -21.8375 -21.8375 -21.2399 -21.2399 -21.1033 -21.1033 5.5610 5.5610 6.7934 6.7934 10.6830 10.6830 13.0726 13.0726 13.6567 13.6567 15.3694 15.3694 16.8795 16.8795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1768 PWs) bands (ev): -45.0709 -45.0709 -21.8163 -21.8163 -21.2115 -21.2115 -21.0687 -21.0687 4.7828 4.7828 7.0626 7.0626 11.3048 11.3048 12.6838 12.6838 13.4900 13.4900 14.8861 14.8861 17.4080 17.4080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1771 PWs) bands (ev): -45.0823 -45.0823 -21.7903 -21.7903 -21.1777 -21.1777 -21.0314 -21.0314 3.9990 3.9990 7.4729 7.4729 11.8995 11.8995 12.3003 12.3003 13.6029 13.6029 14.3110 14.3110 17.4352 17.4352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1763 PWs) bands (ev): -45.0763 -45.0763 -21.8217 -21.8217 -21.2030 -21.2030 -21.0248 -21.0248 4.4047 4.4047 7.1800 7.1800 12.0247 12.0247 12.0557 12.0557 14.2152 14.2152 14.2361 14.2361 17.2111 17.2111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0408 ( 1770 PWs) bands (ev): -45.0775 -45.0775 -21.8084 -21.8084 -21.1944 -21.1944 -21.0371 -21.0371 4.3210 4.3210 7.2457 7.2457 11.8260 11.8260 12.2413 12.2413 13.9328 13.9328 14.3183 14.3183 17.3985 17.3985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 1765 PWs) bands (ev): -45.0739 -45.0739 -21.8073 -21.8073 -21.1955 -21.1955 -21.0672 -21.0672 4.5747 4.5747 7.0773 7.0773 11.3184 11.3184 12.7457 12.7457 13.7877 13.7877 14.3900 14.3900 17.8463 17.8463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1751 PWs) bands (ev): -45.0670 -45.0670 -21.8247 -21.8247 -21.2137 -21.2137 -21.0890 -21.0890 5.1263 5.1263 6.7412 6.7412 10.6890 10.6890 13.4541 13.4541 13.8236 13.8236 14.4180 14.4180 18.6781 18.6781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1756 PWs) bands (ev): -45.0593 -45.0593 -21.8496 -21.8496 -21.2400 -21.2400 -21.1006 -21.1006 5.8707 5.8707 6.4211 6.4211 10.0041 10.0041 14.0775 14.0775 14.1008 14.1008 14.4377 14.4377 19.6184 19.6184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.7757 ( 1748 PWs) bands (ev): -45.0538 -45.0538 -21.8643 -21.8643 -21.2560 -21.2560 -21.1159 -21.1159 6.2414 6.2414 6.5591 6.5591 9.5141 9.5141 14.1575 14.1575 14.5289 14.5289 14.6071 14.6071 18.4251 18.4251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 1748 PWs) bands (ev): -45.0526 -45.0526 -21.8616 -21.8616 -21.2574 -21.2574 -21.1287 -21.1287 6.1930 6.1930 6.7563 6.7563 9.6322 9.6322 13.8730 13.8730 14.3125 14.3125 15.2827 15.2827 16.8795 16.8795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1757 PWs) bands (ev): -45.0562 -45.0562 -21.8504 -21.8504 -21.2503 -21.2503 -21.1190 -21.1190 5.9835 5.9835 6.6593 6.6593 10.2592 10.2592 13.2421 13.2421 14.1606 14.1606 15.5444 15.5444 16.3266 16.3266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1774 PWs) bands (ev): -45.0631 -45.0631 -21.8416 -21.8416 -21.2365 -21.2365 -21.0834 -21.0834 5.4049 5.4049 6.7763 6.7763 11.0112 11.0112 12.6002 12.6002 14.1181 14.1181 15.0576 15.0576 16.7312 16.7312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1767 PWs) bands (ev): -45.0708 -45.0708 -21.8341 -21.8341 -21.2183 -21.2183 -21.0437 -21.0437 4.8024 4.8024 6.9823 6.9823 11.7115 11.7115 12.1697 12.1697 14.1477 14.1477 14.6050 14.6050 17.0431 17.0431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0712 0.0712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1772 PWs) bands (ev): -45.0708 -45.0708 -21.8447 -21.8447 -21.2215 -21.2215 -21.0297 -21.0297 4.8126 4.8126 6.9423 6.9423 11.9640 11.9640 11.9939 11.9939 14.4202 14.4202 14.4404 14.4404 16.9265 16.9265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3266 ( 1760 PWs) bands (ev): -45.0690 -45.0690 -21.8415 -21.8415 -21.2241 -21.2241 -21.0458 -21.0458 4.9476 4.9476 6.9003 6.9003 11.6720 11.6720 12.1518 12.1518 14.4373 14.4373 14.4733 14.4733 16.9134 16.9134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2214 0.2214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4491 ( 1768 PWs) bands (ev): -45.0643 -45.0643 -21.8388 -21.8388 -21.2303 -21.2303 -21.0823 -21.0823 5.3293 5.3293 6.7541 6.7541 11.0009 11.0009 12.6459 12.6459 14.4656 14.4656 14.5954 14.5954 16.9761 16.9761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1764 PWs) bands (ev): -45.0585 -45.0585 -21.8475 -21.8475 -21.2406 -21.2406 -21.1109 -21.1109 5.8904 5.8904 6.5157 6.5157 10.2479 10.2479 13.3810 13.3810 14.5001 14.5001 14.6717 14.6717 17.3977 17.3977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1748 PWs) bands (ev): -45.0538 -45.0538 -21.8643 -21.8643 -21.2560 -21.2560 -21.1159 -21.1159 6.2414 6.2414 6.5591 6.5591 9.5141 9.5141 14.1575 14.1575 14.5289 14.5289 14.6071 14.6071 18.4251 18.4251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1756 PWs) bands (ev): -45.0520 -45.0520 -21.8729 -21.8729 -21.2637 -21.2637 -21.1134 -21.1134 6.1610 6.1610 6.8872 6.8872 9.1299 9.1299 14.5218 14.5218 14.5403 14.5403 14.5702 14.5702 19.2640 19.2640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.1225 ( 1775 PWs) bands (ev): -45.1096 -45.1096 -21.6962 -21.6962 -21.0627 -21.0627 -21.0045 -21.0045 2.4555 2.4555 9.0300 9.0300 12.1884 12.1884 12.2232 12.2232 13.1334 13.1334 13.7850 13.7850 15.9565 15.9565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0190 0.0190 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 1771 PWs) bands (ev): -45.1144 -45.1144 -21.6820 -21.6820 -21.0445 -21.0445 -20.9950 -20.9950 2.2218 2.2218 9.4480 9.4480 12.0760 12.0760 12.1305 12.1305 13.3407 13.3407 13.6867 13.6867 15.4353 15.4353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9868 0.9868 0.5770 0.5770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.2449 ( 1774 PWs) bands (ev): -45.0971 -45.0971 -21.7344 -21.7344 -21.1124 -21.1124 -21.0252 -21.0252 3.1117 3.1117 8.2016 8.2016 12.0945 12.0945 12.5461 12.5461 12.9445 12.9445 13.9895 13.9895 17.0310 17.0310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9504 0.9504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.3674 ( 1770 PWs) bands (ev): -45.0816 -45.0816 -21.7843 -21.7843 -21.1722 -21.1722 -21.0485 -21.0485 4.0402 4.0402 7.4411 7.4411 11.6781 11.6781 12.6444 12.6444 13.2985 13.2985 14.3789 14.3789 17.6811 17.6811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1766 PWs) bands (ev): -45.0691 -45.0691 -21.8267 -21.8267 -21.2176 -21.2176 -21.0672 -21.0672 4.9340 4.9340 6.9430 6.9430 11.3176 11.3176 12.5098 12.5098 13.9473 13.9473 14.7395 14.7395 17.2345 17.2345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1764 PWs) bands (ev): -45.0642 -45.0642 -21.8435 -21.8435 -21.2341 -21.2341 -21.0744 -21.0744 5.3249 5.3249 6.7736 6.7736 11.1838 11.1838 12.4438 12.4438 14.2971 14.2971 14.8648 14.8648 16.7365 16.7365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1769 PWs) bands (ev): -45.0930 -45.0930 -21.7515 -21.7515 -21.1348 -21.1348 -21.0212 -21.0212 3.3446 3.3446 7.9809 7.9809 12.0995 12.0995 12.3191 12.3191 13.3390 13.3390 13.9861 13.9861 17.1978 17.1978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9300 0.9300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0408 ( 1777 PWs) bands (ev): -45.0989 -45.0989 -21.7316 -21.7316 -21.1118 -21.1118 -21.0132 -21.0132 3.0139 3.0139 8.3288 8.3288 12.0838 12.0838 12.3586 12.3586 13.2242 13.2242 13.9041 13.9041 16.8334 16.8334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9769 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.0816 ( 1774 PWs) bands (ev): -45.0971 -45.0971 -21.7344 -21.7344 -21.1124 -21.1124 -21.0252 -21.0252 3.1117 3.1117 8.2016 8.2016 12.0945 12.0945 12.5461 12.5461 12.9445 12.9445 13.9895 13.9895 17.0310 17.0310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9504 0.9504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.2041 ( 1764 PWs) bands (ev): -45.0883 -45.0883 -21.7603 -21.7603 -21.1414 -21.1414 -21.0459 -21.0459 3.6208 3.6208 7.6942 7.6942 11.8866 11.8866 12.7319 12.7319 13.0441 13.0441 14.1099 14.1099 17.7006 17.7006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1759 PWs) bands (ev): -45.0758 -45.0758 -21.7980 -21.7980 -21.1850 -21.1850 -21.0709 -21.0709 4.4396 4.4396 7.1330 7.1330 11.2801 11.2801 13.1850 13.1850 13.2527 13.2527 14.3964 14.3964 18.2197 18.2197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1760 PWs) bands (ev): -45.0644 -45.0644 -21.8311 -21.8311 -21.2228 -21.2228 -21.0967 -21.0967 5.3315 5.3315 6.7327 6.7327 10.7548 10.7548 13.1117 13.1117 13.9053 13.9053 14.7846 14.7846 17.6920 17.6920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1759 PWs) bands (ev): -45.0584 -45.0584 -21.8466 -21.8466 -21.2427 -21.2427 -21.1117 -21.1117 5.8398 5.8398 6.6147 6.6147 10.5431 10.5431 12.9649 12.9649 14.2423 14.2423 15.2422 15.2422 16.6351 16.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1763 PWs) bands (ev): -45.0602 -45.0602 -21.8407 -21.8407 -21.2391 -21.2391 -21.1065 -21.1065 5.6493 5.6493 6.7145 6.7145 10.6890 10.6890 12.9381 12.9381 13.9212 13.9212 15.3030 15.3030 16.8289 16.8289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1775 PWs) bands (ev): -45.0691 -45.0691 -21.8174 -21.8174 -21.2122 -21.2122 -21.0820 -21.0820 4.9233 4.9233 6.9780 6.9780 11.1109 11.1109 12.9979 12.9979 13.3640 13.3640 14.9057 14.9057 17.6181 17.6181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1770 PWs) bands (ev): -45.0816 -45.0816 -21.7843 -21.7843 -21.1722 -21.1722 -21.0485 -21.0485 4.0402 4.0402 7.4411 7.4411 11.6781 11.6781 12.6444 12.6444 13.2985 13.2985 14.3789 14.3789 17.6810 17.6811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1770 PWs) bands (ev): -45.0775 -45.0775 -21.8084 -21.8084 -21.1944 -21.1944 -21.0371 -21.0371 4.3210 4.3210 7.2457 7.2457 11.8260 11.8260 12.2413 12.2413 13.9328 13.9328 14.3183 14.3183 17.3985 17.3985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.0816 ( 1771 PWs) bands (ev): -45.0823 -45.0823 -21.7903 -21.7903 -21.1777 -21.1777 -21.0314 -21.0314 3.9990 3.9990 7.4729 7.4729 11.8995 11.8995 12.3003 12.3003 13.6029 13.6029 14.3110 14.3110 17.4352 17.4352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1770 PWs) bands (ev): -45.0816 -45.0816 -21.7843 -21.7843 -21.1722 -21.1722 -21.0485 -21.0485 4.0402 4.0402 7.4411 7.4411 11.6781 11.6781 12.6444 12.6444 13.2985 13.2985 14.3789 14.3789 17.6811 17.6811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1759 PWs) bands (ev): -45.0758 -45.0758 -21.7980 -21.7980 -21.1850 -21.1850 -21.0709 -21.0709 4.4396 4.4396 7.1330 7.1330 11.2801 11.2801 13.1850 13.1850 13.2527 13.2527 14.3964 14.3964 18.2197 18.2197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1751 PWs) bands (ev): -45.0670 -45.0670 -21.8247 -21.8247 -21.2137 -21.2137 -21.0890 -21.0890 5.1263 5.1263 6.7412 6.7412 10.6890 10.6890 13.4541 13.4541 13.8236 13.8236 14.4180 14.4180 18.6781 18.6781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1758 PWs) bands (ev): -45.0585 -45.0585 -21.8481 -21.8481 -21.2391 -21.2391 -21.1106 -21.1106 5.9266 5.9266 6.4495 6.4495 10.1097 10.1097 13.7915 13.7915 14.0891 14.0891 14.7041 14.7041 18.3947 18.3947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1755 PWs) bands (ev): -45.0537 -45.0537 -21.8569 -21.8569 -21.2506 -21.2506 -21.1316 -21.1316 6.2658 6.2658 6.5425 6.5425 9.8835 9.8835 13.5828 13.5828 14.3818 14.3818 15.1895 15.1895 17.0977 17.0977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1757 PWs) bands (ev): -45.0544 -45.0544 -21.8518 -21.8518 -21.2501 -21.2501 -21.1330 -21.1330 6.1324 6.1324 6.6487 6.6487 10.1587 10.1587 13.2784 13.2784 14.1506 14.1506 15.9644 15.9644 16.0802 16.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1763 PWs) bands (ev): -45.0602 -45.0602 -21.8407 -21.8407 -21.2391 -21.2391 -21.1065 -21.1065 5.6493 5.6493 6.7145 6.7145 10.6890 10.6890 12.9381 12.9381 13.9212 13.9212 15.3030 15.3030 16.8289 16.8289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1766 PWs) bands (ev): -45.0691 -45.0691 -21.8267 -21.8267 -21.2176 -21.2176 -21.0672 -21.0672 4.9340 4.9340 6.9430 6.9430 11.3176 11.3176 12.5098 12.5098 13.9473 13.9473 14.7395 14.7395 17.2345 17.2345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1760 PWs) bands (ev): -45.0690 -45.0690 -21.8415 -21.8415 -21.2241 -21.2241 -21.0458 -21.0458 4.9476 4.9476 6.9003 6.9003 11.6720 11.6720 12.1518 12.1518 14.4373 14.4373 14.4733 14.4733 16.9134 16.9134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2214 0.2214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.2858 ( 1767 PWs) bands (ev): -45.0708 -45.0708 -21.8341 -21.8341 -21.2183 -21.2183 -21.0437 -21.0437 4.8024 4.8024 6.9823 6.9823 11.7115 11.7115 12.1697 12.1697 14.1477 14.1477 14.6050 14.6050 17.0431 17.0431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0712 0.0712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.4082 ( 1766 PWs) bands (ev): -45.0691 -45.0691 -21.8267 -21.8267 -21.2176 -21.2176 -21.0672 -21.0672 4.9340 4.9340 6.9430 6.9430 11.3176 11.3176 12.5098 12.5098 13.9473 13.9473 14.7395 14.7395 17.2345 17.2345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1760 PWs) bands (ev): -45.0644 -45.0644 -21.8311 -21.8311 -21.2228 -21.2228 -21.0967 -21.0967 5.3315 5.3315 6.7327 6.7327 10.7548 10.7548 13.1117 13.1117 13.9053 13.9053 14.7846 14.7846 17.6920 17.6920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1758 PWs) bands (ev): -45.0585 -45.0585 -21.8481 -21.8481 -21.2391 -21.2391 -21.1106 -21.1106 5.9266 5.9266 6.4495 6.4495 10.1097 10.1097 13.7915 13.7915 14.0891 14.0891 14.7041 14.7041 18.3947 18.3947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1748 PWs) bands (ev): -45.0538 -45.0538 -21.8643 -21.8643 -21.2560 -21.2560 -21.1159 -21.1159 6.2414 6.2414 6.5591 6.5591 9.5141 9.5141 14.1575 14.1575 14.5289 14.5289 14.6071 14.6071 18.4251 18.4251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.3266 ( 1750 PWs) bands (ev): -45.0519 -45.0519 -21.8669 -21.8669 -21.2590 -21.2590 -21.1261 -21.1261 6.2160 6.2160 6.8006 6.8006 9.3893 9.3893 14.1108 14.1108 14.5528 14.5528 14.8197 14.8197 18.1191 18.1191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1755 PWs) bands (ev): -45.0537 -45.0537 -21.8569 -21.8569 -21.2506 -21.2506 -21.1316 -21.1316 6.2658 6.2658 6.5425 6.5425 9.8835 9.8835 13.5828 13.5828 14.3818 14.3818 15.1895 15.1895 17.0977 17.0977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1759 PWs) bands (ev): -45.0584 -45.0584 -21.8466 -21.8466 -21.2427 -21.2427 -21.1117 -21.1117 5.8398 5.8398 6.6147 6.6147 10.5431 10.5431 12.9649 12.9649 14.2423 14.2423 15.2422 15.2422 16.6351 16.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1764 PWs) bands (ev): -45.0642 -45.0642 -21.8435 -21.8435 -21.2341 -21.2341 -21.0744 -21.0744 5.3249 5.3249 6.7736 6.7736 11.1838 11.1838 12.4438 12.4438 14.2971 14.2971 14.8648 14.8648 16.7365 16.7365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1765 PWs) bands (ev): -45.0739 -45.0739 -21.8073 -21.8073 -21.1955 -21.1955 -21.0672 -21.0672 4.5747 4.5747 7.0773 7.0773 11.3184 11.3184 12.7457 12.7457 13.7877 13.7877 14.3900 14.3900 17.8463 17.8463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1770 PWs) bands (ev): -45.0816 -45.0816 -21.7843 -21.7843 -21.1722 -21.1722 -21.0485 -21.0485 4.0402 4.0402 7.4411 7.4411 11.6781 11.6781 12.6444 12.6444 13.2985 13.2985 14.3789 14.3789 17.6811 17.6811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1769 PWs) bands (ev): -45.0846 -45.0846 -21.7745 -21.7745 -21.1635 -21.1635 -21.0423 -21.0423 3.8507 3.8507 7.6073 7.6073 11.7419 11.7419 12.8141 12.8141 12.9334 12.9334 14.4031 14.4031 17.5529 17.5529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1760 PWs) bands (ev): -45.0644 -45.0644 -21.8311 -21.8311 -21.2228 -21.2228 -21.0967 -21.0967 5.3315 5.3315 6.7327 6.7327 10.7548 10.7548 13.1117 13.1117 13.9053 13.9053 14.7846 14.7846 17.6920 17.6920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1751 PWs) bands (ev): -45.0566 -45.0566 -21.8470 -21.8470 -21.2409 -21.2409 -21.1280 -21.1280 6.0388 6.0388 6.5316 6.5316 10.3317 10.3317 13.2305 13.2305 14.0970 14.0970 15.2970 15.2970 17.1136 17.1136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1762 PWs) bands (ev): -45.0537 -45.0537 -21.8523 -21.8523 -21.2461 -21.2461 -21.1426 -21.1426 6.2887 6.2887 6.5209 6.5209 10.2025 10.2025 13.1124 13.1124 14.3341 14.3341 15.8538 15.8538 16.2616 16.2616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1768 PWs) bands (ev): -45.0643 -45.0643 -21.8388 -21.8388 -21.2303 -21.2303 -21.0823 -21.0823 5.3293 5.3293 6.7541 6.7541 11.0009 11.0009 12.6459 12.6459 14.4656 14.4656 14.5954 14.5954 16.9761 16.9761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1766 PWs) bands (ev): -45.0691 -45.0691 -21.8267 -21.8267 -21.2176 -21.2176 -21.0672 -21.0672 4.9340 4.9340 6.9430 6.9430 11.3176 11.3176 12.5098 12.5098 13.9473 13.9473 14.7395 14.7395 17.2345 17.2345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1768 PWs) bands (ev): -45.0709 -45.0709 -21.8163 -21.8163 -21.2115 -21.2115 -21.0687 -21.0687 4.7828 4.7828 7.0626 7.0626 11.3048 11.3048 12.6838 12.6838 13.4900 13.4900 14.8861 14.8861 17.4080 17.4080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1775 PWs) bands (ev): -45.0691 -45.0691 -21.8174 -21.8174 -21.2122 -21.2122 -21.0820 -21.0820 4.9233 4.9233 6.9780 6.9780 11.1109 11.1109 12.9979 12.9979 13.3640 13.3640 14.9057 14.9057 17.6181 17.6181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1760 PWs) bands (ev): -45.0644 -45.0644 -21.8311 -21.8311 -21.2228 -21.2228 -21.0967 -21.0967 5.3315 5.3315 6.7327 6.7327 10.7548 10.7548 13.1117 13.1117 13.9053 13.9053 14.7846 14.7846 17.6920 17.6920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1764 PWs) bands (ev): -45.0585 -45.0585 -21.8475 -21.8475 -21.2406 -21.2406 -21.1109 -21.1109 5.8904 5.8904 6.5157 6.5157 10.2479 10.2479 13.3810 13.3810 14.5001 14.5001 14.6717 14.6717 17.3977 17.3977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1755 PWs) bands (ev): -45.0537 -45.0537 -21.8569 -21.8569 -21.2506 -21.2506 -21.1316 -21.1316 6.2658 6.2658 6.5425 6.5425 9.8835 9.8835 13.5828 13.5828 14.3818 14.3818 15.1895 15.1895 17.0977 17.0977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1760 PWs) bands (ev): -45.0519 -45.0519 -21.8571 -21.8571 -21.2480 -21.2480 -21.1503 -21.1503 6.3719 6.3719 6.5946 6.5946 9.9370 9.9370 13.2804 13.2804 14.5547 14.5547 15.5660 15.5660 16.6877 16.6877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1762 PWs) bands (ev): -45.0537 -45.0537 -21.8523 -21.8523 -21.2461 -21.2461 -21.1426 -21.1426 6.2887 6.2887 6.5209 6.5209 10.2025 10.2025 13.1124 13.1124 14.3341 14.3341 15.8538 15.8538 16.2616 16.2616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1759 PWs) bands (ev): -45.0584 -45.0584 -21.8466 -21.8466 -21.2427 -21.2427 -21.1117 -21.1117 5.8398 5.8398 6.6147 6.6147 10.5431 10.5431 12.9649 12.9649 14.2423 14.2423 15.2422 15.2422 16.6351 16.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1774 PWs) bands (ev): -45.0631 -45.0631 -21.8416 -21.8416 -21.2365 -21.2365 -21.0834 -21.0834 5.4049 5.4049 6.7763 6.7763 11.0112 11.0112 12.6002 12.6002 14.1181 14.1181 15.0576 15.0576 16.7312 16.7312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1764 PWs) bands (ev): -45.0642 -45.0642 -21.8435 -21.8435 -21.2341 -21.2341 -21.0744 -21.0744 5.3249 5.3249 6.7736 6.7736 11.1838 11.1838 12.4438 12.4438 14.2971 14.2971 14.8648 14.8648 16.7365 16.7365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1763 PWs) bands (ev): -45.0602 -45.0602 -21.8407 -21.8407 -21.2391 -21.2391 -21.1065 -21.1065 5.6493 5.6493 6.7145 6.7145 10.6890 10.6890 12.9381 12.9381 13.9212 13.9212 15.3030 15.3030 16.8289 16.8289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1751 PWs) bands (ev): -45.0566 -45.0566 -21.8470 -21.8470 -21.2409 -21.2409 -21.1280 -21.1280 6.0388 6.0388 6.5316 6.5316 10.3317 10.3317 13.2305 13.2305 14.0970 14.0970 15.2970 15.2970 17.1136 17.1136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1755 PWs) bands (ev): -45.0537 -45.0537 -21.8569 -21.8569 -21.2506 -21.2506 -21.1316 -21.1316 6.2658 6.2658 6.5425 6.5425 9.8835 9.8835 13.5828 13.5828 14.3818 14.3818 15.1895 15.1895 17.0977 17.0977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1748 PWs) bands (ev): -45.0526 -45.0526 -21.8616 -21.8616 -21.2574 -21.2574 -21.1287 -21.1287 6.1930 6.1930 6.7563 6.7563 9.6322 9.6322 13.8730 13.8730 14.3125 14.3125 15.2827 15.2827 16.8795 16.8795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1757 PWs) bands (ev): -45.0562 -45.0562 -21.8504 -21.8504 -21.2503 -21.2503 -21.1190 -21.1190 5.9835 5.9835 6.6593 6.6593 10.2592 10.2592 13.2421 13.2421 14.1606 14.1606 15.5444 15.5444 16.3266 16.3266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1759 PWs) bands (ev): -45.0584 -45.0584 -21.8466 -21.8466 -21.2427 -21.2427 -21.1117 -21.1117 5.8398 5.8398 6.6147 6.6147 10.5431 10.5431 12.9649 12.9649 14.2423 14.2423 15.2422 15.2422 16.6351 16.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1763 PWs) bands (ev): -45.0602 -45.0602 -21.8407 -21.8407 -21.2391 -21.2391 -21.1065 -21.1065 5.6493 5.6493 6.7145 6.7145 10.6890 10.6890 12.9381 12.9381 13.9212 13.9212 15.3030 15.3030 16.8289 16.8289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1778 PWs) bands (ev): -45.0609 -45.0609 -21.8375 -21.8375 -21.2399 -21.2399 -21.1033 -21.1033 5.5610 5.5610 6.7934 6.7934 10.6830 10.6830 13.0726 13.0726 13.6567 13.6567 15.3694 15.3694 16.8795 16.8795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1757 PWs) bands (ev): -45.0544 -45.0544 -21.8518 -21.8518 -21.2501 -21.2501 -21.1330 -21.1330 6.1324 6.1324 6.6487 6.6487 10.1587 10.1587 13.2784 13.2784 14.1506 14.1506 15.9644 15.9644 16.0802 16.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1762 PWs) bands (ev): -45.0537 -45.0537 -21.8523 -21.8523 -21.2461 -21.2461 -21.1426 -21.1426 6.2887 6.2887 6.5209 6.5209 10.2025 10.2025 13.1124 13.1124 14.3341 14.3341 15.8538 15.8538 16.2616 16.2616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.1347 ev ! total energy = -117.81793903 Ry Harris-Foulkes estimate = -117.81793903 Ry estimated scf accuracy < 5.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -42.00567508 Ry hartree contribution = 24.99259852 Ry xc contribution = -15.85520740 Ry ewald contribution = -84.94953670 Ry smearing contrib. (-TS) = -0.00011838 Ry convergence has been achieved in 7 iterations Writing output data file TiH2.save init_run : 0.68s CPU 0.77s WALL ( 1 calls) electrons : 20.44s CPU 21.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.64s CPU 0.68s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 18.66s CPU 19.37s WALL ( 7 calls) sum_band : 1.70s CPU 1.74s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.00s CPU 0.01s WALL ( 8 calls) newd : 0.07s CPU 0.07s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 1740 calls) cegterg : 18.14s CPU 18.69s WALL ( 812 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 812 calls) addusdens : 0.00s CPU 0.00s WALL ( 7 calls) Called by *egterg: h_psi : 10.44s CPU 10.88s WALL ( 3472 calls) s_psi : 0.06s CPU 0.08s WALL ( 3472 calls) g_psi : 0.02s CPU 0.03s WALL ( 2544 calls) cdiaghg : 6.77s CPU 6.85s WALL ( 3356 calls) cegterg:over : 0.53s CPU 0.49s WALL ( 2544 calls) cegterg:upda : 0.34s CPU 0.38s WALL ( 2544 calls) cegterg:last : 0.17s CPU 0.19s WALL ( 928 calls) cdiaghg:chol : 0.38s CPU 0.38s WALL ( 3356 calls) cdiaghg:inve : 0.04s CPU 0.08s WALL ( 3356 calls) cdiaghg:para : 0.39s CPU 0.49s WALL ( 6712 calls) Called by h_psi: h_psi:vloc : 9.75s CPU 10.17s WALL ( 3472 calls) h_psi:vnl : 0.68s CPU 0.70s WALL ( 3472 calls) add_vuspsi : 0.40s CPU 0.37s WALL ( 3472 calls) General routines calbec : 0.36s CPU 0.41s WALL ( 4284 calls) fft : 0.01s CPU 0.01s WALL ( 147 calls) fftw : 10.73s CPU 11.17s WALL ( 266756 calls) Parallel routines fft_scatter : 5.29s CPU 5.52s WALL ( 266903 calls) PWSCF : 22.81s CPU 26.29s WALL This run was terminated on: 19:10: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=