Program PWSCF v.5.1.1 starts on 27Aug2015 at 20:30: 0 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 9 3 809 126 24 Max 32 10 4 815 137 27 Sum 1519 451 151 38949 6303 1243 bravais-lattice index = 14 lattice parameter (alat) = 5.8367 a.u. unit-cell volume = 140.5997 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.836688 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 N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 PseudoPot. # 2 for V read from file: /home/autes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) V 13.00 50.94150 V( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 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: 38949 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 6303 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 38, 26) NL pseudopotentials 0.01 Mb ( 19, 48) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 810) G-vector shells 0.00 Mb ( 289) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 38, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.28 Mb ( 2304, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 17.99908, renormalised to 18.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 38.6 secs per-process dynamical memory: 28.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 45.8 secs total energy = -165.92893177 Ry Harris-Foulkes estimate = -166.28458429 Ry estimated scf accuracy < 0.80259801 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-03, avg # of iterations = 2.1 total cpu time spent up to now is 51.4 secs total energy = -166.09875609 Ry Harris-Foulkes estimate = -166.13270914 Ry estimated scf accuracy < 0.10149540 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 2.1 total cpu time spent up to now is 56.4 secs total energy = -166.11701551 Ry Harris-Foulkes estimate = -166.11919037 Ry estimated scf accuracy < 0.00914064 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.08E-05, avg # of iterations = 2.7 total cpu time spent up to now is 61.7 secs total energy = -166.11813212 Ry Harris-Foulkes estimate = -166.11879532 Ry estimated scf accuracy < 0.00235875 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 2.1 total cpu time spent up to now is 66.8 secs total energy = -166.11841522 Ry Harris-Foulkes estimate = -166.11883152 Ry estimated scf accuracy < 0.00103649 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.76E-06, avg # of iterations = 2.0 total cpu time spent up to now is 71.7 secs total energy = -166.11865253 Ry Harris-Foulkes estimate = -166.11867889 Ry estimated scf accuracy < 0.00009557 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.31E-07, avg # of iterations = 2.1 total cpu time spent up to now is 76.5 secs total energy = -166.11866162 Ry Harris-Foulkes estimate = -166.11866398 Ry estimated scf accuracy < 0.00000850 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.72E-08, avg # of iterations = 2.5 total cpu time spent up to now is 81.9 secs total energy = -166.11866321 Ry Harris-Foulkes estimate = -166.11866319 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.46E-10, avg # of iterations = 3.6 total cpu time spent up to now is 88.7 secs total energy = -166.11866329 Ry Harris-Foulkes estimate = -166.11866328 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 1.9 total cpu time spent up to now is 93.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): -50.1860 -50.1860 -24.4879 -24.4879 -23.6562 -23.6562 -23.6562 -23.6562 -2.0038 -2.0038 8.9702 8.9702 8.9732 8.9732 8.9732 8.9732 14.8917 14.8917 14.8917 14.8917 17.2160 17.2160 19.9373 19.9373 19.9373 19.9373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0146 0.0146 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1225 ( 803 PWs) bands (ev): -50.1825 -50.1825 -24.5005 -24.5005 -23.6789 -23.6789 -23.6606 -23.6606 -1.8764 -1.8764 8.7972 8.7972 9.0415 9.0415 9.0422 9.0450 14.8268 14.8319 14.8319 14.8404 17.6462 17.6462 19.6780 19.6780 19.8773 19.8946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6371 0.5462 0.5462 0.3916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 800 PWs) bands (ev): -50.1729 -50.1729 -24.5353 -24.5353 -23.7358 -23.7358 -23.6720 -23.6720 -1.5424 -1.5424 8.4596 8.4596 9.2147 9.2149 9.2149 9.2197 14.7479 14.7532 14.7532 14.7712 18.0304 18.0304 19.6479 19.6707 19.6745 19.6767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9974 0.9974 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3674 ( 790 PWs) bands (ev): -50.1609 -50.1609 -24.5816 -24.5816 -23.8014 -23.8014 -23.6860 -23.6860 -1.1323 -1.1323 8.2507 8.2507 9.3983 9.3991 9.3991 9.4038 14.8370 14.8370 14.8372 14.8640 17.0749 17.0749 19.1797 19.2067 19.2067 19.2102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4528 0.4528 0.4499 0.1023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 790 PWs) bands (ev): -50.1513 -50.1513 -24.6218 -24.6218 -23.8506 -23.8506 -23.6973 -23.6973 -0.8074 -0.8074 8.2585 8.2585 9.5156 9.5161 9.5161 9.5192 15.1169 15.1169 15.1292 15.1501 16.0227 16.0227 18.5934 18.6161 18.6175 18.6175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 796 PWs) bands (ev): -50.1476 -50.1476 -24.6379 -24.6379 -23.8684 -23.8684 -23.7016 -23.7016 -0.6861 -0.6861 8.3129 8.3129 9.5520 9.5520 9.5530 9.5530 15.3050 15.3050 15.3361 15.3361 15.5766 15.5766 18.2957 18.2957 18.3107 18.3107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0408 ( 803 PWs) bands (ev): -50.1825 -50.1825 -24.5005 -24.5005 -23.6789 -23.6789 -23.6606 -23.6606 -1.8764 -1.8764 8.7972 8.7972 9.0415 9.0415 9.0422 9.0450 14.8268 14.8319 14.8319 14.8404 17.6462 17.6462 19.6780 19.6780 19.8774 19.8947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6371 0.5462 0.5462 0.3916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.0816 ( 797 PWs) bands (ev): -50.1813 -50.1813 -24.5046 -24.5046 -23.6813 -23.6813 -23.6673 -23.6673 -1.8340 -1.8340 8.7000 8.7000 9.0903 9.0903 9.0926 9.0926 14.6408 14.6408 14.9697 14.9697 17.8179 17.8179 19.7266 19.7267 19.7426 19.7427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 797 PWs) bands (ev): -50.1736 -50.1736 -24.5333 -24.5296 -23.7271 -23.7231 -23.6784 -23.6783 -1.5702 -1.5680 8.4161 8.4185 9.2294 9.2361 9.2592 9.2601 14.4186 14.4243 15.0108 15.0166 18.3575 18.3632 19.3809 19.3976 19.4458 19.4522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 795 PWs) bands (ev): -50.1625 -50.1625 -24.5780 -24.5682 -23.7923 -23.7816 -23.6930 -23.6928 -1.1879 -1.1818 8.2191 8.2197 9.3736 9.3835 9.4600 9.4612 14.3842 14.3938 15.0943 15.1024 17.4490 17.4524 18.9792 18.9884 19.3605 19.3854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 792 PWs) bands (ev): -50.1521 -50.1521 -24.6225 -24.6065 -23.8496 -23.8317 -23.7067 -23.7066 -0.8387 -0.8282 8.2417 8.2455 9.4590 9.4684 9.6026 9.6032 14.6506 14.6642 15.2845 15.2891 16.2199 16.2204 18.4406 18.4454 18.8640 18.8925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 791 PWs) bands (ev): -50.1464 -50.1464 -24.6479 -24.6281 -23.8799 -23.8571 -23.7146 -23.7139 -0.6537 -0.6404 8.3739 8.3832 9.4750 9.4800 9.6528 9.6540 14.9837 15.0163 15.3275 15.3369 15.5601 15.5806 18.2067 18.2137 18.3049 18.3290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.5307 ( 791 PWs) bands (ev): -50.1476 -50.1476 -24.6428 -24.6228 -23.8745 -23.8510 -23.7132 -23.7118 -0.6937 -0.6804 8.3706 8.3818 9.4535 9.4548 9.6208 9.6238 14.9947 15.0089 15.2343 15.2665 15.6821 15.7172 18.1363 18.1487 18.5692 18.5862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.4082 ( 796 PWs) bands (ev): -50.1553 -50.1553 -24.6096 -24.5934 -23.8349 -23.8152 -23.7028 -23.7011 -0.9461 -0.9357 8.2733 8.2802 9.4107 9.4121 9.5079 9.5121 14.6143 14.6322 15.1976 15.2060 16.5384 16.5389 18.5059 18.5090 19.1876 19.2076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 799 PWs) bands (ev): -50.1665 -50.1665 -24.5632 -24.5533 -23.7731 -23.7605 -23.6869 -23.6854 -1.3239 -1.3178 8.3295 8.3305 9.3122 9.3148 9.3244 9.3282 14.4839 14.5004 14.9858 15.0011 17.7818 17.7848 18.9155 18.9198 19.6790 19.6983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 797 PWs) bands (ev): -50.1768 -50.1768 -24.5222 -24.5185 -23.7124 -23.7075 -23.6708 -23.6700 -1.6812 -1.6790 8.5706 8.5735 9.1359 9.1385 9.1665 9.1693 14.6113 14.6239 14.9039 14.9167 18.1581 18.1645 19.2709 19.2948 19.7461 19.7462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0060 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 800 PWs) bands (ev): -50.1729 -50.1729 -24.5353 -24.5353 -23.7358 -23.7358 -23.6720 -23.6720 -1.5424 -1.5424 8.4596 8.4596 9.2147 9.2149 9.2149 9.2197 14.7479 14.7532 14.7532 14.7712 18.0304 18.0304 19.6488 19.6709 19.6735 19.6759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9974 0.9974 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0408 ( 797 PWs) bands (ev): -50.1736 -50.1736 -24.5333 -24.5296 -23.7271 -23.7231 -23.6784 -23.6783 -1.5702 -1.5680 8.4161 8.4185 9.2294 9.2361 9.2592 9.2601 14.4186 14.4243 15.0108 15.0166 18.3575 18.3632 19.3809 19.3976 19.4458 19.4522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 801 PWs) bands (ev): -50.1685 -50.1685 -24.5489 -24.5489 -23.7448 -23.7448 -23.6962 -23.6962 -1.3905 -1.3905 8.1521 8.1521 9.4371 9.4371 9.4431 9.4431 14.0350 14.0350 15.1793 15.1793 19.0636 19.0636 19.0871 19.0871 19.1995 19.1996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2858 ( 804 PWs) bands (ev): -50.1593 -50.1593 -24.5865 -24.5767 -23.7967 -23.7857 -23.7134 -23.7133 -1.0800 -1.0738 7.9641 7.9647 9.6209 9.6303 9.6766 9.6766 13.8386 13.8432 15.3002 15.3029 17.8631 17.8732 18.5811 18.5844 19.1037 19.1335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 797 PWs) bands (ev): -50.1497 -50.1497 -24.6283 -24.6062 -23.8517 -23.8257 -23.7316 -23.7303 -0.7609 -0.7464 8.0240 8.0255 9.6717 9.6879 9.8608 9.8614 13.9973 14.0058 15.4309 15.4324 16.4350 16.4421 18.0808 18.0823 18.7583 18.7939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 792 PWs) bands (ev): -50.1432 -50.1432 -24.6573 -24.6249 -23.8893 -23.8489 -23.7458 -23.7414 -0.5561 -0.5345 8.2954 8.3020 9.5959 9.6138 9.9297 9.9319 14.2099 14.2293 15.3669 15.3816 15.6423 15.6459 17.9146 17.9278 18.2303 18.2672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -50.1424 -50.1424 -24.6620 -24.6253 -23.8973 -23.8492 -23.7489 -23.7414 -0.5338 -0.5093 8.5495 8.5655 9.3863 9.3960 9.8837 9.8879 14.3503 14.3789 14.9655 14.9875 15.8618 15.8798 17.7426 17.7753 18.3110 18.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4491 ( 787 PWs) bands (ev): -50.1476 -50.1476 -24.6410 -24.6081 -23.8730 -23.8281 -23.7375 -23.7291 -0.6994 -0.6779 8.5069 8.5270 9.2569 9.2573 9.7412 9.7466 14.5442 14.5658 15.0824 15.1139 15.9895 16.0237 17.8121 17.8304 18.9317 18.9553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 797 PWs) bands (ev): -50.1568 -50.1568 -24.6033 -24.5807 -23.8253 -23.7944 -23.7138 -23.7080 -0.9999 -0.9855 8.3233 8.3326 9.3147 9.3176 9.5302 9.5354 14.3735 14.3936 15.2403 15.2488 16.8285 16.8319 18.2817 18.2916 19.4358 19.4584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 799 PWs) bands (ev): -50.1665 -50.1665 -24.5632 -24.5533 -23.7731 -23.7605 -23.6869 -23.6854 -1.3239 -1.3178 8.3295 8.3305 9.3122 9.3148 9.3244 9.3282 14.4839 14.5004 14.9858 15.0011 17.7818 17.7848 18.9155 18.9198 19.6790 19.6983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 790 PWs) bands (ev): -50.1609 -50.1609 -24.5816 -24.5816 -23.8014 -23.8014 -23.6860 -23.6860 -1.1323 -1.1323 8.2507 8.2507 9.3983 9.3991 9.3991 9.4038 14.8370 14.8370 14.8372 14.8640 17.0749 17.0749 19.1797 19.2067 19.2067 19.2102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4528 0.4528 0.4499 0.1023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.0000 ( 795 PWs) bands (ev): -50.1625 -50.1625 -24.5780 -24.5682 -23.7923 -23.7816 -23.6930 -23.6928 -1.1879 -1.1818 8.2191 8.2197 9.3736 9.3835 9.4600 9.4612 14.3842 14.3938 15.0943 15.1024 17.4490 17.4524 18.9792 18.9884 19.3605 19.3854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 804 PWs) bands (ev): -50.1593 -50.1593 -24.5865 -24.5767 -23.7967 -23.7857 -23.7134 -23.7133 -1.0800 -1.0738 7.9641 7.9647 9.6209 9.6303 9.6766 9.6766 13.8386 13.8432 15.3002 15.3029 17.8631 17.8732 18.5811 18.5844 19.1037 19.1335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 801 PWs) bands (ev): -50.1527 -50.1527 -24.6046 -24.6046 -23.8191 -23.8191 -23.7318 -23.7318 -0.8514 -0.8514 7.7124 7.7124 9.9621 9.9621 9.9738 9.9738 13.4296 13.4296 15.4494 15.4494 18.0454 18.0454 18.0738 18.0738 18.2618 18.2618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -50.1450 -50.1450 -24.6396 -24.6237 -23.8624 -23.8439 -23.7502 -23.7495 -0.6048 -0.5941 7.6885 7.6891 10.1445 10.1578 10.2125 10.2140 13.3964 13.3993 15.5573 15.5624 16.7295 16.7470 17.5693 17.5739 18.1539 18.1885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -50.1393 -50.1393 -24.6666 -24.6344 -23.8964 -23.8547 -23.7705 -23.7647 -0.4306 -0.4089 7.9261 7.9285 10.1394 10.1643 10.3048 10.3080 13.4702 13.4790 15.4616 15.4806 15.7673 15.7805 17.4399 17.4573 17.9067 17.9492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 787 PWs) bands (ev): -50.1378 -50.1378 -24.6758 -24.6328 -23.9115 -23.8490 -23.7831 -23.7683 -0.3887 -0.3599 8.2989 8.3051 9.8975 9.9266 10.2234 10.2282 13.3905 13.4115 15.0813 15.1067 15.9381 15.9436 17.4848 17.5352 17.8419 17.8675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 788 PWs) bands (ev): -50.1410 -50.1409 -24.6657 -24.6223 -23.9027 -23.8381 -23.7717 -23.7552 -0.4891 -0.4604 8.6238 8.6404 9.3673 9.3815 10.0110 10.0166 14.0115 14.0388 14.7087 14.7341 16.2471 16.2592 17.3067 17.3463 18.4390 18.4645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.3674 ( 787 PWs) bands (ev): -50.1476 -50.1476 -24.6410 -24.6081 -23.8730 -23.8281 -23.7375 -23.7291 -0.6994 -0.6779 8.5069 8.5270 9.2569 9.2573 9.7412 9.7466 14.5442 14.5658 15.0824 15.1139 15.9895 16.0237 17.8121 17.8304 18.9317 18.9553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 796 PWs) bands (ev): -50.1553 -50.1553 -24.6096 -24.5934 -23.8349 -23.8152 -23.7028 -23.7011 -0.9461 -0.9357 8.2733 8.2802 9.4107 9.4121 9.5079 9.5121 14.6143 14.6322 15.1976 15.2060 16.5384 16.5389 18.5059 18.5090 19.1876 19.2076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 790 PWs) bands (ev): -50.1513 -50.1513 -24.6218 -24.6218 -23.8506 -23.8506 -23.6973 -23.6973 -0.8074 -0.8074 8.2585 8.2585 9.5156 9.5161 9.5161 9.5192 15.1169 15.1169 15.1293 15.1501 16.0227 16.0227 18.5934 18.6161 18.6175 18.6175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0408 ( 792 PWs) bands (ev): -50.1521 -50.1521 -24.6225 -24.6065 -23.8496 -23.8317 -23.7067 -23.7066 -0.8387 -0.8282 8.2417 8.2455 9.4590 9.4684 9.6026 9.6032 14.6506 14.6642 15.2845 15.2891 16.2199 16.2204 18.4406 18.4454 18.8640 18.8925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 797 PWs) bands (ev): -50.1497 -50.1497 -24.6283 -24.6062 -23.8517 -23.8257 -23.7316 -23.7303 -0.7609 -0.7464 8.0240 8.0255 9.6717 9.6879 9.8608 9.8614 13.9973 14.0058 15.4309 15.4324 16.4350 16.4421 18.0808 18.0823 18.7583 18.7939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -50.1450 -50.1450 -24.6396 -24.6237 -23.8624 -23.8439 -23.7502 -23.7495 -0.6048 -0.5941 7.6885 7.6891 10.1445 10.1578 10.2125 10.2140 13.3964 13.3993 15.5574 15.5624 16.7295 16.7470 17.5693 17.5739 18.1539 18.1885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 789 PWs) bands (ev): -50.1398 -50.1398 -24.6504 -24.6504 -23.8761 -23.8761 -23.7606 -23.7606 -0.4323 -0.4323 7.5121 7.5121 10.5135 10.5135 10.5302 10.5302 13.1516 13.1516 15.6776 15.6776 17.0054 17.0054 17.0721 17.0721 17.0810 17.0810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 782 PWs) bands (ev): -50.1361 -50.1361 -24.6723 -24.6526 -23.9015 -23.8783 -23.7733 -23.7720 -0.3247 -0.3111 7.5943 7.5950 10.6265 10.6395 10.6516 10.6529 13.1444 13.1451 15.6279 15.6465 15.9946 16.0243 16.9105 16.9270 17.2624 17.3045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 782 PWs) bands (ev): -50.1353 -50.1353 -24.6808 -24.6445 -23.9131 -23.8641 -23.7873 -23.7785 -0.3095 -0.2849 7.8957 7.8978 10.4815 10.5164 10.5202 10.5272 13.0005 13.0128 15.3408 15.3676 15.7753 15.7981 17.2827 17.3017 17.3858 17.4323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 787 PWs) bands (ev): -50.1378 -50.1378 -24.6758 -24.6328 -23.9115 -23.8490 -23.7831 -23.7683 -0.3887 -0.3599 8.2989 8.3051 9.8975 9.9266 10.2234 10.2282 13.3905 13.4115 15.0813 15.1067 15.9381 15.9436 17.4848 17.5352 17.8419 17.8675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -50.1424 -50.1424 -24.6620 -24.6253 -23.8973 -23.8492 -23.7489 -23.7414 -0.5338 -0.5093 8.5495 8.5655 9.3863 9.3960 9.8837 9.8879 14.3503 14.3789 14.9655 14.9875 15.8618 15.8798 17.7426 17.7753 18.3110 18.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2858 ( 791 PWs) bands (ev): -50.1476 -50.1476 -24.6428 -24.6228 -23.8745 -23.8510 -23.7132 -23.7118 -0.6937 -0.6804 8.3706 8.3818 9.4535 9.4548 9.6208 9.6238 14.9947 15.0089 15.2343 15.2665 15.6821 15.7172 18.1363 18.1487 18.5692 18.5862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 796 PWs) bands (ev): -50.1476 -50.1476 -24.6379 -24.6379 -23.8684 -23.8684 -23.7016 -23.7016 -0.6861 -0.6861 8.3129 8.3129 9.5520 9.5520 9.5530 9.5530 15.3050 15.3050 15.3361 15.3361 15.5766 15.5766 18.2957 18.2957 18.3107 18.3107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3266 ( 791 PWs) bands (ev): -50.1464 -50.1464 -24.6479 -24.6281 -23.8799 -23.8571 -23.7146 -23.7139 -0.6537 -0.6404 8.3739 8.3832 9.4750 9.4800 9.6528 9.6540 14.9837 15.0163 15.3275 15.3369 15.5601 15.5806 18.2067 18.2137 18.3049 18.3290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4491 ( 792 PWs) bands (ev): -50.1432 -50.1432 -24.6573 -24.6249 -23.8893 -23.8489 -23.7458 -23.7414 -0.5561 -0.5345 8.2954 8.3020 9.5958 9.6138 9.9297 9.9319 14.2099 14.2293 15.3669 15.3816 15.6423 15.6459 17.9146 17.9278 18.2303 18.2672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -50.1393 -50.1393 -24.6666 -24.6344 -23.8964 -23.8547 -23.7705 -23.7647 -0.4306 -0.4089 7.9261 7.9285 10.1394 10.1643 10.3048 10.3080 13.4702 13.4790 15.4616 15.4806 15.7673 15.7805 17.4399 17.4573 17.9067 17.9492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 782 PWs) bands (ev): -50.1361 -50.1361 -24.6723 -24.6526 -23.9015 -23.8783 -23.7733 -23.7720 -0.3247 -0.3111 7.5943 7.5950 10.6265 10.6395 10.6516 10.6529 13.1444 13.1451 15.6279 15.6465 15.9946 16.0243 16.9105 16.9270 17.2624 17.3045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 790 PWs) bands (ev): -50.1349 -50.1349 -24.6681 -24.6681 -23.8972 -23.8972 -23.7715 -23.7715 -0.2788 -0.2788 7.4695 7.4695 10.7739 10.7739 10.7924 10.7924 13.1488 13.1488 15.7672 15.7672 16.4044 16.4044 16.6297 16.6297 16.6445 16.6445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 797 PWs) bands (ev): -50.1736 -50.1736 -24.5333 -24.5296 -23.7271 -23.7231 -23.6784 -23.6783 -1.5702 -1.5680 8.4161 8.4185 9.2294 9.2361 9.2592 9.2601 14.4186 14.4243 15.0108 15.0166 18.3575 18.3632 19.3809 19.3976 19.4458 19.4522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 797 PWs) bands (ev): -50.1768 -50.1768 -24.5222 -24.5185 -23.7124 -23.7075 -23.6708 -23.6700 -1.6812 -1.6790 8.5706 8.5735 9.1359 9.1385 9.1665 9.1693 14.6113 14.6239 14.9039 14.9167 18.1581 18.1645 19.2709 19.2948 19.7461 19.7461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0060 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.2449 ( 802 PWs) bands (ev): -50.1653 -50.1653 -24.5665 -24.5560 -23.7735 -23.7600 -23.6974 -23.6946 -1.2827 -1.2762 8.2068 8.2092 9.3901 9.3915 9.4353 9.4421 14.1984 14.2077 15.1347 15.1425 18.0468 18.0542 18.7299 18.7372 19.5658 19.5902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.3674 ( 795 PWs) bands (ev): -50.1549 -50.1549 -24.6097 -24.5888 -23.8315 -23.8049 -23.7181 -23.7134 -0.9329 -0.9194 8.1824 8.1895 9.4354 9.4425 9.6540 9.6642 14.2303 14.2440 15.3061 15.3094 16.7649 16.7695 18.2794 18.2906 19.2159 19.2438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 794 PWs) bands (ev): -50.1464 -50.1464 -24.6457 -24.6163 -23.8769 -23.8401 -23.7339 -23.7287 -0.6581 -0.6386 8.3659 8.3789 9.4000 9.4087 9.8111 9.8235 14.5007 14.5204 15.2255 15.2583 15.8298 15.8590 17.9035 17.9224 18.6720 18.7011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 794 PWs) bands (ev): -50.1432 -50.1432 -24.6598 -24.6271 -23.8938 -23.8532 -23.7398 -23.7347 -0.5561 -0.5342 8.5040 8.5195 9.3717 9.3781 9.8654 9.8787 14.4967 14.5273 15.1508 15.1850 15.6555 15.6792 17.9186 17.9584 18.2309 18.2646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 795 PWs) bands (ev): -50.1625 -50.1625 -24.5780 -24.5682 -23.7923 -23.7816 -23.6930 -23.6928 -1.1879 -1.1818 8.2191 8.2197 9.3736 9.3835 9.4600 9.4612 14.3842 14.3938 15.0943 15.1024 17.4490 17.4524 18.9792 18.9884 19.3605 19.3854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 799 PWs) bands (ev): -50.1665 -50.1665 -24.5632 -24.5533 -23.7731 -23.7605 -23.6869 -23.6854 -1.3239 -1.3178 8.3295 8.3305 9.3122 9.3148 9.3243 9.3282 14.4839 14.5004 14.9858 15.0011 17.7818 17.7848 18.9155 18.9199 19.6790 19.6983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 802 PWs) bands (ev): -50.1653 -50.1653 -24.5665 -24.5560 -23.7735 -23.7600 -23.6974 -23.6946 -1.2827 -1.2762 8.2068 8.2092 9.3901 9.3915 9.4353 9.4421 14.1984 14.2077 15.1347 15.1425 18.0468 18.0542 18.7299 18.7372 19.5658 19.5902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.2041 ( 804 PWs) bands (ev): -50.1593 -50.1593 -24.5865 -24.5767 -23.7967 -23.7857 -23.7134 -23.7133 -1.0800 -1.0738 7.9641 7.9647 9.6209 9.6303 9.6766 9.6766 13.8386 13.8432 15.3002 15.3029 17.8631 17.8732 18.5811 18.5844 19.1037 19.1335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 798 PWs) bands (ev): -50.1509 -50.1509 -24.6204 -24.6016 -23.8400 -23.8169 -23.7366 -23.7320 -0.8008 -0.7885 7.8878 7.8922 9.7548 9.7562 9.9502 9.9624 13.7202 13.7269 15.4389 15.4415 16.9426 16.9551 17.9382 17.9582 18.8299 18.8637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 789 PWs) bands (ev): -50.1433 -50.1433 -24.6533 -24.6214 -23.8811 -23.8400 -23.7595 -23.7513 -0.5563 -0.5350 8.0690 8.0775 9.7154 9.7248 10.1759 10.1943 13.8293 13.8388 15.3005 15.3336 16.0041 16.0236 17.5116 17.5364 18.4869 18.5250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 791 PWs) bands (ev): -50.1393 -50.1393 -24.6710 -24.6298 -23.9043 -23.8481 -23.7743 -23.7622 -0.4350 -0.4073 8.3786 8.3890 9.5874 9.6005 10.2528 10.2749 13.6991 13.7183 15.0724 15.1103 15.7895 15.8099 17.5098 17.5533 18.1205 18.1640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 787 PWs) bands (ev): -50.1405 -50.1405 -24.6671 -24.6249 -23.9017 -23.8418 -23.7720 -23.7574 -0.4738 -0.4457 8.5478 8.5651 9.3674 9.3728 10.1506 10.1712 13.9305 13.9532 14.8279 14.8610 16.0357 16.0511 17.3912 17.4296 18.3779 18.4119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6176 0.1237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.4082 ( 783 PWs) bands (ev): -50.1464 -50.1464 -24.6438 -24.6096 -23.8739 -23.8262 -23.7499 -23.7384 -0.6604 -0.6379 8.3676 8.3849 9.3486 9.3504 9.9214 9.9372 14.2428 14.2600 15.1320 15.1641 16.0765 16.1038 17.6555 17.6771 18.8776 18.9083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 795 PWs) bands (ev): -50.1549 -50.1549 -24.6097 -24.5888 -23.8315 -23.8049 -23.7181 -23.7134 -0.9329 -0.9194 8.1824 8.1895 9.4354 9.4425 9.6540 9.6642 14.2303 14.2440 15.3061 15.3094 16.7649 16.7695 18.2794 18.2906 19.2159 19.2438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 792 PWs) bands (ev): -50.1521 -50.1521 -24.6225 -24.6065 -23.8496 -23.8317 -23.7067 -23.7066 -0.8387 -0.8282 8.2417 8.2455 9.4590 9.4684 9.6026 9.6032 14.6506 14.6642 15.2845 15.2891 16.2199 16.2204 18.4406 18.4454 18.8640 18.8925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 796 PWs) bands (ev): -50.1553 -50.1553 -24.6096 -24.5934 -23.8349 -23.8152 -23.7028 -23.7011 -0.9461 -0.9357 8.2733 8.2802 9.4107 9.4121 9.5079 9.5121 14.6143 14.6322 15.1976 15.2060 16.5384 16.5389 18.5059 18.5090 19.1876 19.2076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 795 PWs) bands (ev): -50.1549 -50.1549 -24.6097 -24.5888 -23.8315 -23.8049 -23.7181 -23.7134 -0.9329 -0.9194 8.1824 8.1895 9.4354 9.4425 9.6540 9.6642 14.2303 14.2440 15.3061 15.3094 16.7649 16.7695 18.2794 18.2906 19.2159 19.2438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 798 PWs) bands (ev): -50.1509 -50.1509 -24.6204 -24.6016 -23.8400 -23.8169 -23.7366 -23.7320 -0.8008 -0.7885 7.8878 7.8922 9.7548 9.7562 9.9502 9.9624 13.7202 13.7269 15.4389 15.4415 16.9426 16.9551 17.9382 17.9582 18.8299 18.8637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -50.1450 -50.1450 -24.6396 -24.6237 -23.8624 -23.8439 -23.7502 -23.7495 -0.6048 -0.5941 7.6885 7.6891 10.1445 10.1578 10.2125 10.2140 13.3964 13.3993 15.5574 15.5624 16.7295 16.7470 17.5693 17.5739 18.1539 18.1885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 786 PWs) bands (ev): -50.1393 -50.1393 -24.6632 -24.6379 -23.8902 -23.8599 -23.7693 -23.7654 -0.4275 -0.4103 7.7353 7.7388 10.2261 10.2294 10.5158 10.5331 13.3310 13.3326 15.4566 15.4894 16.1358 16.1400 17.0807 17.1068 17.9191 17.9607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -50.1361 -50.1361 -24.6787 -24.6401 -23.9088 -23.8574 -23.7890 -23.7795 -0.3342 -0.3079 8.0023 8.0063 10.1297 10.1416 10.6413 10.6671 13.1416 13.1500 15.0927 15.1369 15.8890 15.9121 17.0619 17.0974 17.8513 17.9004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 789 PWs) bands (ev): -50.1365 -50.1365 -24.6796 -24.6338 -23.9133 -23.8443 -23.7972 -23.7778 -0.3524 -0.3217 8.3479 8.3545 9.7819 9.7982 10.4911 10.5189 13.1827 13.2008 14.9255 14.9616 15.9970 16.0109 17.1836 17.2313 18.0001 18.0436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.4491 ( 787 PWs) bands (ev): -50.1405 -50.1405 -24.6671 -24.6249 -23.9017 -23.8418 -23.7720 -23.7574 -0.4738 -0.4457 8.5478 8.5651 9.3674 9.3728 10.1506 10.1712 13.9305 13.9532 14.8279 14.8610 16.0357 16.0511 17.3912 17.4296 18.3779 18.4119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6176 0.1237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.3266 ( 794 PWs) bands (ev): -50.1464 -50.1464 -24.6457 -24.6163 -23.8769 -23.8401 -23.7339 -23.7287 -0.6581 -0.6386 8.3659 8.3789 9.4000 9.4087 9.8111 9.8235 14.5007 14.5204 15.2255 15.2583 15.8298 15.8590 17.9035 17.9224 18.6720 18.7011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 791 PWs) bands (ev): -50.1464 -50.1464 -24.6479 -24.6281 -23.8799 -23.8571 -23.7146 -23.7139 -0.6537 -0.6404 8.3739 8.3832 9.4750 9.4800 9.6528 9.6540 14.9837 15.0163 15.3275 15.3369 15.5601 15.5806 18.2067 18.2137 18.3049 18.3290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.2858 ( 791 PWs) bands (ev): -50.1476 -50.1476 -24.6428 -24.6228 -23.8745 -23.8510 -23.7132 -23.7118 -0.6937 -0.6804 8.3706 8.3818 9.4535 9.4548 9.6208 9.6238 14.9947 15.0089 15.2343 15.2665 15.6821 15.7172 18.1363 18.1487 18.5692 18.5862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.4082 ( 794 PWs) bands (ev): -50.1464 -50.1464 -24.6457 -24.6163 -23.8769 -23.8401 -23.7339 -23.7287 -0.6581 -0.6386 8.3659 8.3789 9.4000 9.4087 9.8111 9.8235 14.5007 14.5204 15.2255 15.2583 15.8298 15.8590 17.9035 17.9224 18.6720 18.7011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 789 PWs) bands (ev): -50.1433 -50.1433 -24.6533 -24.6214 -23.8811 -23.8400 -23.7595 -23.7513 -0.5563 -0.5350 8.0690 8.0775 9.7154 9.7248 10.1759 10.1943 13.8293 13.8388 15.3005 15.3336 16.0041 16.0236 17.5116 17.5364 18.4869 18.5250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 786 PWs) bands (ev): -50.1393 -50.1393 -24.6632 -24.6379 -23.8902 -23.8599 -23.7693 -23.7654 -0.4275 -0.4103 7.7353 7.7388 10.2261 10.2294 10.5158 10.5331 13.3310 13.3326 15.4566 15.4894 16.1358 16.1400 17.0807 17.1068 17.9190 17.9607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 782 PWs) bands (ev): -50.1361 -50.1361 -24.6723 -24.6526 -23.9015 -23.8783 -23.7733 -23.7720 -0.3247 -0.3111 7.5943 7.5950 10.6265 10.6395 10.6516 10.6529 13.1444 13.1451 15.6279 15.6465 15.9946 16.0243 16.9105 16.9270 17.2624 17.3045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 782 PWs) bands (ev): -50.1349 -50.1349 -24.6794 -24.6516 -23.9087 -23.8758 -23.7813 -23.7793 -0.2908 -0.2717 7.6983 7.6989 10.5263 10.5313 10.7880 10.8066 13.0662 13.0702 15.3158 15.3622 15.9912 15.9931 16.7565 16.7673 17.4521 17.5015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -50.1361 -50.1361 -24.6787 -24.6401 -23.9088 -23.8574 -23.7890 -23.7795 -0.3342 -0.3079 8.0023 8.0063 10.1297 10.1416 10.6413 10.6671 13.1416 13.1500 15.0927 15.1369 15.8890 15.9121 17.0619 17.0974 17.8513 17.9004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 791 PWs) bands (ev): -50.1393 -50.1393 -24.6710 -24.6298 -23.9043 -23.8481 -23.7743 -23.7622 -0.4350 -0.4073 8.3786 8.3890 9.5874 9.6005 10.2528 10.2749 13.6991 13.7183 15.0724 15.1103 15.7895 15.8099 17.5098 17.5533 18.1205 18.1640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 794 PWs) bands (ev): -50.1432 -50.1432 -24.6598 -24.6271 -23.8938 -23.8532 -23.7398 -23.7347 -0.5561 -0.5342 8.5040 8.5195 9.3717 9.3781 9.8654 9.8787 14.4967 14.5273 15.1508 15.1850 15.6555 15.6792 17.9186 17.9584 18.2309 18.2646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 797 PWs) bands (ev): -50.1497 -50.1497 -24.6283 -24.6062 -23.8517 -23.8257 -23.7316 -23.7303 -0.7609 -0.7464 8.0240 8.0255 9.6717 9.6879 9.8608 9.8614 13.9973 14.0058 15.4309 15.4324 16.4350 16.4421 18.0808 18.0823 18.7583 18.7939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 795 PWs) bands (ev): -50.1549 -50.1549 -24.6097 -24.5888 -23.8315 -23.8049 -23.7181 -23.7134 -0.9329 -0.9194 8.1824 8.1895 9.4354 9.4425 9.6540 9.6642 14.2303 14.2440 15.3061 15.3094 16.7649 16.7695 18.2794 18.2906 19.2159 19.2438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 797 PWs) bands (ev): -50.1568 -50.1568 -24.6033 -24.5807 -23.8253 -23.7944 -23.7138 -23.7080 -0.9999 -0.9855 8.3233 8.3326 9.3147 9.3176 9.5302 9.5354 14.3735 14.3936 15.2403 15.2488 16.8285 16.8319 18.2817 18.2916 19.4358 19.4584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 789 PWs) bands (ev): -50.1433 -50.1433 -24.6533 -24.6214 -23.8811 -23.8400 -23.7595 -23.7513 -0.5563 -0.5350 8.0690 8.0775 9.7154 9.7248 10.1759 10.1943 13.8293 13.8388 15.3005 15.3336 16.0041 16.0236 17.5116 17.5364 18.4869 18.5250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 776 PWs) bands (ev): -50.1380 -50.1380 -24.6734 -24.6309 -23.9035 -23.8435 -23.7894 -23.7737 -0.3976 -0.3689 8.2798 8.2912 9.6641 9.6691 10.5043 10.5324 13.4769 13.4869 14.8494 14.8916 16.0270 16.0332 17.1169 17.1528 18.2583 18.3027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2502 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.6124 ( 778 PWs) bands (ev): -50.1361 -50.1361 -24.6809 -24.6341 -23.9112 -23.8406 -23.8046 -23.7842 -0.3388 -0.3071 8.4016 8.4093 9.6685 9.6763 10.6447 10.6767 13.1439 13.1556 14.8128 14.8567 15.9338 15.9480 17.1113 17.1495 18.1120 18.1613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8304 0.1624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.1225 ( 792 PWs) bands (ev): -50.1432 -50.1432 -24.6573 -24.6249 -23.8893 -23.8489 -23.7458 -23.7414 -0.5561 -0.5345 8.2954 8.3020 9.5959 9.6138 9.9297 9.9319 14.2099 14.2293 15.3669 15.3816 15.6423 15.6459 17.9146 17.9278 18.2303 18.2672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 794 PWs) bands (ev): -50.1464 -50.1464 -24.6457 -24.6163 -23.8769 -23.8401 -23.7339 -23.7287 -0.6581 -0.6386 8.3659 8.3789 9.4000 9.4087 9.8111 9.8235 14.5007 14.5204 15.2255 15.2583 15.8298 15.8590 17.9035 17.9224 18.6720 18.7011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 787 PWs) bands (ev): -50.1476 -50.1476 -24.6410 -24.6081 -23.8730 -23.8281 -23.7375 -23.7291 -0.6994 -0.6779 8.5069 8.5270 9.2569 9.2573 9.7412 9.7466 14.5442 14.5658 15.0824 15.1139 15.9895 16.0237 17.8121 17.8304 18.9317 18.9553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 783 PWs) bands (ev): -50.1464 -50.1464 -24.6438 -24.6096 -23.8739 -23.8262 -23.7499 -23.7384 -0.6604 -0.6379 8.3676 8.3849 9.3486 9.3504 9.9214 9.9372 14.2428 14.2600 15.1320 15.1641 16.0765 16.1038 17.6555 17.6771 18.8776 18.9083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 789 PWs) bands (ev): -50.1433 -50.1433 -24.6533 -24.6214 -23.8811 -23.8400 -23.7595 -23.7513 -0.5563 -0.5350 8.0690 8.0775 9.7154 9.7248 10.1759 10.1943 13.8293 13.8388 15.3005 15.3336 16.0041 16.0236 17.5116 17.5364 18.4869 18.5250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -50.1393 -50.1393 -24.6666 -24.6344 -23.8964 -23.8547 -23.7705 -23.7647 -0.4306 -0.4089 7.9261 7.9285 10.1394 10.1643 10.3048 10.3080 13.4702 13.4790 15.4616 15.4806 15.7673 15.7805 17.4399 17.4573 17.9067 17.9492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -50.1361 -50.1361 -24.6787 -24.6401 -23.9088 -23.8574 -23.7890 -23.7795 -0.3342 -0.3079 8.0023 8.0063 10.1297 10.1416 10.6413 10.6671 13.1416 13.1500 15.0927 15.1369 15.8890 15.9121 17.0619 17.0974 17.8513 17.9004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 778 PWs) bands (ev): -50.1348 -50.1348 -24.6840 -24.6386 -23.9119 -23.8470 -23.8064 -23.7920 -0.3006 -0.2697 8.2190 8.2197 9.9442 9.9523 10.8036 10.8347 12.9463 12.9525 14.7784 14.8263 15.9788 15.9788 16.9405 16.9594 18.0122 18.0638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9840 0.6447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.1225 ( 778 PWs) bands (ev): -50.1361 -50.1361 -24.6809 -24.6341 -23.9112 -23.8406 -23.8046 -23.7842 -0.3388 -0.3071 8.4016 8.4093 9.6685 9.6763 10.6447 10.6767 13.1439 13.1556 14.8128 14.8567 15.9338 15.9480 17.1113 17.1495 18.1120 18.1613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8304 0.1624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.0000 ( 791 PWs) bands (ev): -50.1393 -50.1393 -24.6710 -24.6298 -23.9043 -23.8481 -23.7743 -23.7622 -0.4350 -0.4073 8.3786 8.3890 9.5874 9.6005 10.2528 10.2749 13.6991 13.7183 15.0724 15.1103 15.7895 15.8099 17.5098 17.5533 18.1205 18.1640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -50.1424 -50.1424 -24.6620 -24.6253 -23.8973 -23.8492 -23.7489 -23.7414 -0.5338 -0.5093 8.5495 8.5655 9.3863 9.3960 9.8837 9.8878 14.3503 14.3789 14.9655 14.9875 15.8618 15.8798 17.7426 17.7753 18.3110 18.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.2041 ( 794 PWs) bands (ev): -50.1432 -50.1432 -24.6598 -24.6271 -23.8938 -23.8532 -23.7398 -23.7347 -0.5561 -0.5342 8.5040 8.5195 9.3717 9.3781 9.8654 9.8787 14.4967 14.5273 15.1508 15.1850 15.6555 15.6792 17.9186 17.9584 18.2309 18.2646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 787 PWs) bands (ev): -50.1405 -50.1405 -24.6671 -24.6249 -23.9017 -23.8418 -23.7720 -23.7574 -0.4738 -0.4457 8.5478 8.5651 9.3674 9.3728 10.1506 10.1712 13.9305 13.9532 14.8279 14.8610 16.0357 16.0511 17.3912 17.4296 18.3779 18.4119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6176 0.1237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 776 PWs) bands (ev): -50.1380 -50.1380 -24.6734 -24.6309 -23.9035 -23.8435 -23.7894 -23.7737 -0.3976 -0.3689 8.2798 8.2912 9.6641 9.6691 10.5043 10.5324 13.4769 13.4869 14.8494 14.8916 16.0270 16.0332 17.1169 17.1528 18.2583 18.3027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2502 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.5307 ( 775 PWs) bands (ev): -50.1361 -50.1361 -24.6787 -24.6401 -23.9088 -23.8574 -23.7890 -23.7795 -0.3342 -0.3079 8.0023 8.0063 10.1297 10.1416 10.6413 10.6671 13.1416 13.1500 15.0927 15.1369 15.8890 15.9121 17.0619 17.0974 17.8513 17.9004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 782 PWs) bands (ev): -50.1353 -50.1353 -24.6808 -24.6445 -23.9131 -23.8641 -23.7873 -23.7785 -0.3095 -0.2849 7.8957 7.8978 10.4815 10.5164 10.5202 10.5272 13.0005 13.0128 15.3408 15.3676 15.7753 15.7981 17.2827 17.3017 17.3858 17.4323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 787 PWs) bands (ev): -50.1378 -50.1378 -24.6758 -24.6328 -23.9115 -23.8490 -23.7831 -23.7683 -0.3887 -0.3599 8.2989 8.3051 9.8975 9.9266 10.2234 10.2282 13.3905 13.4115 15.0813 15.1067 15.9381 15.9436 17.4848 17.5352 17.8419 17.8675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 791 PWs) bands (ev): -50.1393 -50.1393 -24.6710 -24.6298 -23.9043 -23.8481 -23.7743 -23.7622 -0.4350 -0.4073 8.3786 8.3890 9.5874 9.6005 10.2528 10.2749 13.6991 13.7183 15.0724 15.1103 15.7895 15.8099 17.5098 17.5533 18.1205 18.1640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 787 PWs) bands (ev): -50.1405 -50.1405 -24.6671 -24.6249 -23.9017 -23.8418 -23.7720 -23.7574 -0.4738 -0.4457 8.5478 8.5651 9.3674 9.3728 10.1506 10.1712 13.9305 13.9532 14.8279 14.8610 16.0357 16.0511 17.3912 17.4296 18.3779 18.4119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6176 0.1237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.4082 ( 788 PWs) bands (ev): -50.1410 -50.1409 -24.6657 -24.6223 -23.9027 -23.8381 -23.7717 -23.7552 -0.4891 -0.4604 8.6238 8.6404 9.3673 9.3815 10.0110 10.0166 14.0115 14.0388 14.7087 14.7341 16.2471 16.2592 17.3067 17.3463 18.4390 18.4645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351-0.3266 ( 789 PWs) bands (ev): -50.1365 -50.1365 -24.6796 -24.6338 -23.9133 -23.8443 -23.7972 -23.7778 -0.3524 -0.3217 8.3479 8.3545 9.7819 9.7982 10.4911 10.5189 13.1827 13.2008 14.9255 14.9616 15.9970 16.0109 17.1836 17.2313 18.0001 18.0436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351-0.2041 ( 778 PWs) bands (ev): -50.1361 -50.1361 -24.6809 -24.6341 -23.9112 -23.8406 -23.8046 -23.7842 -0.3388 -0.3071 8.4016 8.4093 9.6685 9.6763 10.6447 10.6767 13.1439 13.1556 14.8128 14.8567 15.9338 15.9480 17.1113 17.1495 18.1120 18.1613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8304 0.1624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.8344 ev ! total energy = -166.11866331 Ry Harris-Foulkes estimate = -166.11866330 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -57.06885764 Ry hartree contribution = 37.48262788 Ry xc contribution = -26.14508653 Ry ewald contribution = -120.38720850 Ry smearing contrib. (-TS) = -0.00013853 Ry convergence has been achieved in 10 iterations Writing output data file VN.save init_run : 10.07s CPU 20.76s WALL ( 1 calls) electrons : 52.45s CPU 55.01s WALL ( 1 calls) Called by init_run: wfcinit : 1.66s CPU 2.67s WALL ( 1 calls) potinit : 0.53s CPU 1.71s WALL ( 1 calls) Called by electrons: c_bands : 44.17s CPU 44.87s WALL ( 10 calls) sum_band : 6.92s CPU 7.36s WALL ( 10 calls) v_of_rho : 0.42s CPU 0.97s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.40s CPU 0.66s WALL ( 11 calls) newd : 0.97s CPU 1.08s WALL ( 11 calls) mix_rho : 0.27s CPU 1.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.12s WALL ( 2436 calls) cegterg : 42.77s CPU 42.87s WALL ( 1160 calls) Called by sum_band: sum_band:bec : 0.31s CPU 0.69s WALL ( 1160 calls) addusdens : 0.29s CPU 0.33s WALL ( 10 calls) Called by *egterg: h_psi : 25.48s CPU 27.19s WALL ( 3955 calls) s_psi : 1.39s CPU 1.78s WALL ( 3955 calls) g_psi : 0.01s CPU 0.03s WALL ( 2679 calls) cdiaghg : 8.76s CPU 8.74s WALL ( 3839 calls) cegterg:over : 3.20s CPU 2.54s WALL ( 2679 calls) cegterg:upda : 0.06s CPU 0.18s WALL ( 2679 calls) cegterg:last : 0.01s CPU 0.10s WALL ( 1160 calls) Called by h_psi: h_psi:vloc : 21.75s CPU 23.24s WALL ( 3955 calls) h_psi:vnl : 3.71s CPU 3.92s WALL ( 3955 calls) add_vuspsi : 0.41s CPU 1.14s WALL ( 3955 calls) General routines calbec : 4.47s CPU 3.47s WALL ( 5115 calls) fft : 0.76s CPU 1.80s WALL ( 325 calls) ffts : 0.01s CPU 0.17s WALL ( 84 calls) fftw : 24.88s CPU 26.57s WALL ( 352988 calls) interpolate : 0.19s CPU 0.36s WALL ( 84 calls) Parallel routines fft_scatter : 17.43s CPU 20.01s WALL ( 353397 calls) PWSCF : 1m10.93s CPU 1m40.04s WALL This run was terminated on: 20:31:39 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=