Program PWSCF v.5.1.1 starts on 26Aug2015 at 7:19:33 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 16 9 3 297 124 24 Max 17 10 4 301 136 27 Sum 769 439 151 14331 6231 1243 bravais-lattice index = 14 lattice parameter (alat) = 5.9329 a.u. unit-cell volume = 147.6677 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 5.932897 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 Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential Cu 11.00 63.54600 Cu( 1.00) N 5.00 14.00670 N( 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: 14331 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 6231 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 38, 24) NL pseudopotentials 0.01 Mb ( 19, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 298) G-vector shells 0.00 Mb ( 140) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 38, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 15.99976, renormalised to 16.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 39.2 secs per-process dynamical memory: 24.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 46.7 secs total energy = -142.69709231 Ry Harris-Foulkes estimate = -143.22120989 Ry estimated scf accuracy < 1.12098698 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.01E-03, avg # of iterations = 2.0 total cpu time spent up to now is 51.6 secs total energy = -142.97602786 Ry Harris-Foulkes estimate = -143.17724453 Ry estimated scf accuracy < 0.69550431 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.35E-03, avg # of iterations = 1.0 total cpu time spent up to now is 55.3 secs total energy = -143.05106019 Ry Harris-Foulkes estimate = -143.05318784 Ry estimated scf accuracy < 0.00924739 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-05, avg # of iterations = 2.3 total cpu time spent up to now is 60.0 secs total energy = -143.05210996 Ry Harris-Foulkes estimate = -143.05294756 Ry estimated scf accuracy < 0.00302532 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-05, avg # of iterations = 1.2 total cpu time spent up to now is 63.8 secs total energy = -143.05242149 Ry Harris-Foulkes estimate = -143.05295190 Ry estimated scf accuracy < 0.00196000 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 1.0 total cpu time spent up to now is 67.6 secs total energy = -143.05266385 Ry Harris-Foulkes estimate = -143.05266279 Ry estimated scf accuracy < 0.00000657 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-08, avg # of iterations = 3.2 total cpu time spent up to now is 73.4 secs total energy = -143.05266387 Ry Harris-Foulkes estimate = -143.05267144 Ry estimated scf accuracy < 0.00003003 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-08, avg # of iterations = 2.0 total cpu time spent up to now is 77.9 secs total energy = -143.05266627 Ry Harris-Foulkes estimate = -143.05266667 Ry estimated scf accuracy < 0.00000103 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.41E-09, avg # of iterations = 1.7 total cpu time spent up to now is 81.9 secs total energy = -143.05266641 Ry Harris-Foulkes estimate = -143.05266641 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-10, avg # of iterations = 2.4 total cpu time spent up to now is 87.0 secs total energy = -143.05266641 Ry Harris-Foulkes estimate = -143.05266642 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.49E-11, avg # of iterations = 1.1 total cpu time spent up to now is 90.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): -6.8966 -6.8966 3.5229 3.5229 3.5229 3.5229 3.6217 3.6217 5.6441 5.6441 5.6441 5.6441 10.5913 10.5913 10.5913 10.5913 10.6496 10.6496 12.3118 12.3118 22.6399 22.6412 22.8961 22.8961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1225 ( 773 PWs) bands (ev): -6.7812 -6.7812 3.4450 3.4450 3.5500 3.5719 3.6422 3.6422 5.6168 5.6283 5.6283 5.6591 9.9944 9.9944 10.4711 10.4986 10.5271 10.5271 12.9095 12.9095 22.0780 22.0780 22.8914 22.8914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 794 PWs) bands (ev): -6.4637 -6.4637 3.2181 3.2181 3.6346 3.6738 3.7434 3.7434 5.6035 5.6039 5.6039 5.6787 8.8352 8.8352 10.1809 10.2278 10.2502 10.2502 14.0061 14.0061 20.7423 20.7423 23.0887 23.0893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 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 0.3674 ( 775 PWs) bands (ev): -6.0351 -6.0351 2.9902 2.9902 3.7307 3.7741 3.8616 3.8616 5.6147 5.6147 5.6495 5.7338 7.5814 7.5814 9.8203 9.8719 9.8986 9.8986 15.1430 15.1430 19.5855 19.5855 22.9457 22.9462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4899 ( 769 PWs) bands (ev): -5.6517 -5.6517 2.8665 2.8665 3.7986 3.8267 3.9387 3.9387 5.6610 5.6610 5.7536 5.8106 6.5729 6.5729 9.5188 9.5542 9.5965 9.5965 16.0200 16.0200 18.8602 18.8602 22.6304 22.6316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 778 PWs) bands (ev): -5.4947 -5.4947 2.8410 2.8410 3.8302 3.8302 3.9623 3.9623 5.6753 5.6753 5.8310 5.8310 6.1876 6.1876 9.4109 9.4109 9.4746 9.4746 16.3535 16.3535 18.6161 18.6161 22.4886 22.4889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 773 PWs) bands (ev): -6.7812 -6.7812 3.4450 3.4450 3.5500 3.5719 3.6422 3.6422 5.6168 5.6283 5.6283 5.6591 9.9944 9.9944 10.4711 10.4986 10.5271 10.5271 12.9095 12.9095 22.0780 22.0781 22.8914 22.8919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.0816 ( 781 PWs) bands (ev): -6.7429 -6.7429 3.3977 3.3977 3.5884 3.5884 3.6617 3.6617 5.5859 5.5859 5.6705 5.6705 10.0757 10.0757 10.3124 10.3124 10.3581 10.3581 13.0813 13.0813 22.0673 22.0673 22.8675 22.8675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.2041 ( 785 PWs) bands (ev): -6.4933 -6.4926 3.2146 3.2177 3.6589 3.6875 3.7482 3.7542 5.5327 5.5446 5.6769 5.7021 9.2034 9.2194 9.9900 10.0079 10.1433 10.1727 13.9312 13.9381 21.1329 21.1459 22.8588 22.9069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.3266 ( 784 PWs) bands (ev): -6.1014 -6.0993 3.0200 3.0228 3.7430 3.7855 3.8634 3.8726 5.5308 5.5461 5.7027 5.7456 7.9960 8.0078 9.6145 9.6351 9.8222 9.8641 15.0272 15.0376 20.0108 20.0113 22.4119 22.4312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4491 ( 781 PWs) bands (ev): -5.6998 -5.6960 2.9264 2.9264 3.8000 3.8354 3.9497 3.9590 5.6051 5.6208 5.7623 5.8037 6.8596 6.8615 9.3238 9.3420 9.4426 9.4796 16.0589 16.0693 19.0484 19.0534 22.1245 22.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.6532 ( 781 PWs) bands (ev): -5.4628 -5.4577 2.9389 2.9418 3.8178 3.8332 3.9807 3.9910 5.6454 5.6923 5.8220 5.8341 6.1940 6.2432 9.1072 9.1422 9.2753 9.2850 16.7289 16.7400 18.4587 18.4677 22.0283 22.0285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 780 PWs) bands (ev): -5.5149 -5.5098 2.9512 2.9530 3.8059 3.8142 3.9633 3.9775 5.6451 5.6469 5.8191 5.8258 6.3449 6.3903 9.0164 9.0295 9.4497 9.4758 16.6333 16.6456 18.5638 18.5756 21.9549 21.9567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 780 PWs) bands (ev): -5.8269 -5.8232 2.9775 2.9797 3.7640 3.7956 3.9026 3.9162 5.5596 5.6013 5.7446 5.7915 7.2177 7.2219 9.1740 9.1775 9.8030 9.8372 15.8232 15.8347 19.3312 19.3397 21.9198 21.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.2858 ( 783 PWs) bands (ev): -6.2436 -6.2415 3.1099 3.1151 3.6914 3.7332 3.8031 3.8105 5.5267 5.5734 5.6710 5.7291 8.4056 8.4146 9.5202 9.5286 10.1794 10.2122 14.7088 14.7193 20.4391 20.4471 22.0625 22.1003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.1633 ( 783 PWs) bands (ev): -6.5987 -6.5980 3.3066 3.3127 3.6050 3.6373 3.6996 3.7035 5.5629 5.5989 5.6396 5.6852 9.4462 9.4583 10.0222 10.0299 10.4431 10.4670 13.6116 13.6186 21.4733 21.5070 22.5230 22.5888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 794 PWs) bands (ev): -6.4637 -6.4637 3.2181 3.2181 3.6346 3.6738 3.7434 3.7434 5.6035 5.6039 5.6039 5.6787 8.8352 8.8352 10.1809 10.2278 10.2502 10.2502 14.0061 14.0061 20.7423 20.7423 23.0887 23.0888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 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 0.0408 ( 785 PWs) bands (ev): -6.4933 -6.4926 3.2146 3.2177 3.6589 3.6875 3.7482 3.7542 5.5327 5.5446 5.6769 5.7021 9.2034 9.2194 9.9900 10.0079 10.1433 10.1727 13.9312 13.9381 21.1329 21.1459 22.8588 22.9069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 785 PWs) bands (ev): -6.3218 -6.3218 3.0568 3.0568 3.7860 3.7860 3.8544 3.8544 5.4574 5.4574 5.7315 5.7315 9.2589 9.2589 9.5845 9.5845 9.6363 9.6363 14.3206 14.3206 20.8106 20.8106 23.3044 23.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2858 ( 787 PWs) bands (ev): -5.9994 -5.9973 2.8961 2.8963 3.8939 3.9235 3.9796 3.9951 5.4239 5.4345 5.7615 5.7774 8.3544 8.3926 9.1631 9.1814 9.2983 9.3512 15.0419 15.0527 20.2514 20.2546 21.8936 21.9097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 775 PWs) bands (ev): -5.6321 -5.6268 2.8670 2.8710 3.9474 3.9775 4.0840 4.1044 5.5127 5.5303 5.8012 5.8170 7.1994 7.2195 8.8269 8.8620 8.9221 8.9613 15.9648 15.9766 19.5614 19.5623 21.3140 21.3144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.6940 ( 782 PWs) bands (ev): -5.3684 -5.3600 3.0154 3.0272 3.9212 3.9377 4.1236 4.1479 5.6022 5.6821 5.8104 5.8234 6.2946 6.3465 8.4331 8.5054 8.8128 8.8354 16.8741 16.8766 18.7555 18.7613 21.3768 21.3825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0079 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 775 PWs) bands (ev): -5.3336 -5.3240 3.2060 3.2177 3.7714 3.7842 4.0905 4.1272 5.5392 5.6241 5.7729 5.7850 6.2680 6.3771 8.1257 8.1743 9.0456 9.0834 17.6598 17.6658 18.0897 18.0964 21.2381 21.2478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 777 PWs) bands (ev): -5.5445 -5.5364 3.1677 3.1679 3.7017 3.7046 4.0059 4.0488 5.5244 5.5759 5.8069 5.8220 6.9374 6.9899 8.0924 8.1125 9.4655 9.5096 16.9703 16.9836 18.9280 18.9494 20.8090 20.8206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 789 PWs) bands (ev): -5.8972 -5.8921 3.0676 3.0726 3.7278 3.7492 3.8938 3.9240 5.4859 5.5495 5.7584 5.7996 7.8888 7.8936 8.5081 8.5191 9.8947 9.9365 15.8254 15.8403 20.3199 20.3425 20.5272 20.5275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2041 ( 783 PWs) bands (ev): -6.2436 -6.2415 3.1099 3.1151 3.6914 3.7332 3.8031 3.8105 5.5267 5.5734 5.6710 5.7291 8.4056 8.4146 9.5202 9.5286 10.1794 10.2122 14.7088 14.7193 20.4391 20.4471 22.0625 22.1003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.1225 ( 775 PWs) bands (ev): -6.0351 -6.0351 2.9902 2.9902 3.7307 3.7741 3.8616 3.8616 5.6147 5.6147 5.6495 5.7338 7.5814 7.5814 9.8203 9.8719 9.8986 9.8986 15.1430 15.1430 19.5855 19.5855 22.9463 22.9468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.0000 ( 784 PWs) bands (ev): -6.1014 -6.0993 3.0200 3.0228 3.7430 3.7855 3.8634 3.8726 5.5308 5.5461 5.7027 5.7456 7.9960 8.0078 9.6145 9.6351 9.8222 9.8641 15.0272 15.0376 20.0108 20.0113 22.4119 22.4312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.1225 ( 787 PWs) bands (ev): -5.9994 -5.9973 2.8961 2.8963 3.8939 3.9235 3.9796 3.9951 5.4239 5.4345 5.7615 5.7774 8.3544 8.3926 9.1631 9.1814 9.2983 9.3512 15.0419 15.0527 20.2514 20.2546 21.8936 21.9097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.2449 ( 793 PWs) bands (ev): -5.7591 -5.7591 2.7211 2.7211 4.1070 4.1070 4.1743 4.1743 5.3532 5.3532 5.8090 5.8090 8.3514 8.3514 8.6605 8.6605 8.7122 8.7122 15.0884 15.0884 19.9469 19.9469 21.8064 21.8064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.9287 0.9287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.3674 ( 777 PWs) bands (ev): -5.4667 -5.4627 2.6676 2.6730 4.2394 4.2627 4.3070 4.3390 5.4167 5.4201 5.8411 5.8430 7.4699 7.5358 8.2286 8.2974 8.3427 8.3716 15.4514 15.4617 19.7873 19.7917 21.2563 21.2565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.7348 ( 769 PWs) bands (ev): -5.2365 -5.2280 2.8184 2.8353 4.3105 4.3131 4.3687 4.4070 5.5625 5.6032 5.8131 5.8464 6.4960 6.5080 7.8119 7.9243 8.2252 8.2562 16.1116 16.1172 19.6145 19.6246 21.1391 21.1470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.6124 ( 773 PWs) bands (ev): -5.1690 -5.1574 3.1167 3.1451 4.2331 4.2384 4.3060 4.3481 5.2998 5.4896 5.6665 5.7876 6.3331 6.4096 7.4162 7.5079 8.4891 8.5345 16.8730 16.8824 19.2152 19.2313 21.0816 21.0963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.4899 ( 776 PWs) bands (ev): -5.2907 -5.2794 3.3851 3.4049 3.7304 3.7424 4.1603 4.2161 5.4557 5.5407 5.6857 5.7209 6.7309 6.8627 7.3136 7.3426 8.9700 9.0185 17.5926 17.6110 18.6135 18.6283 20.7139 20.7322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 777 PWs) bands (ev): -5.5445 -5.5364 3.1677 3.1679 3.7017 3.7046 4.0059 4.0488 5.5244 5.5759 5.8069 5.8220 6.9374 6.9899 8.0924 8.1125 9.4655 9.5096 16.9703 16.9836 18.9280 18.9494 20.8090 20.8206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 780 PWs) bands (ev): -5.8269 -5.8232 2.9775 2.9797 3.7640 3.7956 3.9026 3.9162 5.5596 5.6013 5.7446 5.7915 7.2177 7.2219 9.1740 9.1775 9.8030 9.8372 15.8232 15.8347 19.3312 19.3397 21.9198 21.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.1633 ( 769 PWs) bands (ev): -5.6517 -5.6517 2.8665 2.8665 3.7986 3.8267 3.9387 3.9387 5.6610 5.6610 5.7536 5.8106 6.5729 6.5729 9.5188 9.5542 9.5965 9.5965 16.0200 16.0200 18.8602 18.8602 22.6300 22.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -5.6998 -5.6960 2.9264 2.9264 3.8000 3.8354 3.9497 3.9590 5.6051 5.6208 5.7623 5.8037 6.8596 6.8615 9.3238 9.3420 9.4426 9.4796 16.0589 16.0693 19.0484 19.0534 22.1245 22.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0816 ( 775 PWs) bands (ev): -5.6321 -5.6268 2.8670 2.8710 3.9474 3.9775 4.0840 4.1044 5.5127 5.5303 5.8012 5.8170 7.1994 7.2195 8.8269 8.8620 8.9221 8.9613 15.9648 15.9766 19.5614 19.5623 21.3140 21.3144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2041 ( 777 PWs) bands (ev): -5.4667 -5.4627 2.6676 2.6730 4.2394 4.2627 4.3070 4.3390 5.4167 5.4201 5.8411 5.8430 7.4699 7.5358 8.2286 8.2974 8.3427 8.3716 15.4514 15.4617 19.7873 19.7917 21.2563 21.2565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 773 PWs) bands (ev): -5.2644 -5.2644 2.5364 2.5364 4.4844 4.4844 4.5457 4.5457 5.4060 5.4060 5.8787 5.8787 7.3830 7.3830 7.8349 7.8349 7.8755 7.8755 15.1109 15.1109 19.5803 19.5803 21.4629 21.4629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.7757 ( 770 PWs) bands (ev): -5.1163 -5.1109 2.5846 2.5954 4.5900 4.5950 4.6287 4.6782 5.5273 5.5561 5.8658 5.8979 6.6874 6.7815 7.4735 7.6101 7.7049 7.7339 15.3360 15.3454 19.6041 19.6100 21.4581 21.4631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 764 PWs) bands (ev): -5.0824 -5.0724 2.8170 2.8408 4.4944 4.5430 4.7003 4.7223 5.3941 5.4822 5.7388 5.8530 6.2778 6.3046 7.2575 7.3970 7.9657 8.0115 16.0064 16.0102 19.7176 19.7273 21.3352 21.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.5307 ( 773 PWs) bands (ev): -5.1690 -5.1574 3.1167 3.1451 4.2331 4.2384 4.3060 4.3481 5.2998 5.4896 5.6665 5.7876 6.3331 6.4096 7.4162 7.5079 8.4891 8.5345 16.8730 16.8824 19.2152 19.2313 21.0816 21.0963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 775 PWs) bands (ev): -5.3336 -5.3240 3.2060 3.2177 3.7714 3.7842 4.0905 4.1272 5.5392 5.6241 5.7729 5.7850 6.2680 6.3771 8.1257 8.1743 9.0456 9.0834 17.6598 17.6658 18.0897 18.0964 21.2381 21.2478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 780 PWs) bands (ev): -5.5149 -5.5098 2.9512 2.9530 3.8059 3.8142 3.9633 3.9775 5.6451 5.6469 5.8191 5.8258 6.3449 6.3903 9.0164 9.0295 9.4497 9.4758 16.6333 16.6456 18.5638 18.5756 21.9550 21.9567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 778 PWs) bands (ev): -5.4947 -5.4947 2.8410 2.8410 3.8302 3.8302 3.9623 3.9623 5.6753 5.6753 5.8310 5.8310 6.1876 6.1876 9.4109 9.4109 9.4746 9.4746 16.3535 16.3535 18.6161 18.6161 22.4885 22.4888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -5.4628 -5.4577 2.9389 2.9418 3.8178 3.8332 3.9807 3.9910 5.6454 5.6923 5.8220 5.8341 6.1940 6.2432 9.1072 9.1422 9.2753 9.2850 16.7289 16.7400 18.4587 18.4677 22.0283 22.0285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 782 PWs) bands (ev): -5.3684 -5.3600 3.0154 3.0272 3.9212 3.9377 4.1236 4.1479 5.6022 5.6821 5.8104 5.8234 6.2946 6.3465 8.4331 8.5054 8.8128 8.8354 16.8741 16.8766 18.7555 18.7613 21.3768 21.3825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0079 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5715 ( 769 PWs) bands (ev): -5.2365 -5.2280 2.8184 2.8353 4.3105 4.3131 4.3687 4.4070 5.5625 5.6032 5.8131 5.8464 6.4960 6.5080 7.8119 7.9243 8.2252 8.2562 16.1116 16.1172 19.6145 19.6246 21.1391 21.1470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6940 ( 770 PWs) bands (ev): -5.1163 -5.1109 2.5846 2.5954 4.5900 4.5950 4.6287 4.6782 5.5273 5.5561 5.8658 5.8979 6.6874 6.7815 7.4735 7.6101 7.7049 7.7339 15.3360 15.3454 19.6041 19.6100 21.4581 21.4631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774-0.4082 ( 790 PWs) bands (ev): -5.0652 -5.0652 2.4919 2.4919 4.6872 4.6872 4.7383 4.7383 5.5403 5.5403 5.9200 5.9200 6.8386 6.8386 7.4764 7.4764 7.5015 7.5015 15.0099 15.0099 19.4437 19.4437 21.5954 21.5954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.1225 ( 785 PWs) bands (ev): -6.4933 -6.4926 3.2146 3.2177 3.6589 3.6875 3.7482 3.7542 5.5327 5.5446 5.6769 5.7021 9.2034 9.2194 9.9900 10.0079 10.1433 10.1727 13.9312 13.9381 21.1329 21.1459 22.8588 22.9069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 783 PWs) bands (ev): -6.5987 -6.5980 3.3066 3.3127 3.6050 3.6373 3.6996 3.7035 5.5629 5.5989 5.6396 5.6852 9.4462 9.4583 10.0222 10.0299 10.4431 10.4670 13.6116 13.6186 21.4733 21.5070 22.5231 22.5888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.2449 ( 788 PWs) bands (ev): -6.2063 -6.2041 3.0557 3.0591 3.7482 3.7870 3.8420 3.8655 5.4777 5.5092 5.7125 5.7470 8.6356 8.6609 9.2639 9.2671 9.9494 9.9905 14.7598 14.7723 20.6759 20.6930 21.7427 21.7903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.3674 ( 784 PWs) bands (ev): -5.8247 -5.8199 2.9775 2.9791 3.7959 3.8309 3.9570 3.9954 5.4892 5.5383 5.7700 5.8022 7.6098 7.6257 8.7252 8.7457 9.6058 9.6582 15.8283 15.8435 19.8432 19.8514 21.1213 21.1300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8341 0.5253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.7348 ( 779 PWs) bands (ev): -5.4903 -5.4829 3.0400 3.0467 3.7865 3.8064 4.0539 4.0878 5.5763 5.6247 5.8063 5.8330 6.5754 6.6248 8.4980 8.5416 9.2064 9.2658 16.8446 16.8572 18.7676 18.7782 21.3000 21.3039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 772 PWs) bands (ev): -5.3555 -5.3470 3.1204 3.1331 3.7620 3.7846 4.0919 4.1179 5.5585 5.6845 5.7801 5.8693 6.1460 6.2512 8.4584 8.5264 8.9951 9.0638 17.5038 17.5154 18.0914 18.0976 21.4675 21.4725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 784 PWs) bands (ev): -6.1014 -6.0993 3.0200 3.0228 3.7430 3.7855 3.8634 3.8726 5.5308 5.5461 5.7027 5.7456 7.9960 8.0078 9.6145 9.6351 9.8222 9.8641 15.0272 15.0376 20.0108 20.0113 22.4119 22.4312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0408 ( 783 PWs) bands (ev): -6.2436 -6.2415 3.1099 3.1151 3.6914 3.7332 3.8031 3.8105 5.5267 5.5734 5.6710 5.7291 8.4056 8.4146 9.5202 9.5286 10.1794 10.2122 14.7088 14.7193 20.4391 20.4471 22.0625 22.1003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.0816 ( 788 PWs) bands (ev): -6.2063 -6.2041 3.0557 3.0592 3.7482 3.7870 3.8420 3.8655 5.4777 5.5092 5.7125 5.7470 8.6356 8.6609 9.2639 9.2671 9.9494 9.9905 14.7598 14.7723 20.6759 20.6930 21.7427 21.7903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.2041 ( 787 PWs) bands (ev): -5.9994 -5.9973 2.8961 2.8963 3.8939 3.9235 3.9796 3.9951 5.4239 5.4345 5.7615 5.7774 8.3544 8.3926 9.1631 9.1814 9.2983 9.3512 15.0419 15.0527 20.2514 20.2546 21.8936 21.9097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.3266 ( 786 PWs) bands (ev): -5.6893 -5.6849 2.8118 2.8155 3.9876 4.0289 4.1221 4.1763 5.4196 5.4569 5.8053 5.8189 7.8086 7.8552 8.3535 8.3689 9.0186 9.0940 15.6287 15.6437 20.0579 20.0592 20.9884 20.9938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 777 PWs) bands (ev): -5.3888 -5.3807 2.9091 2.9234 3.9901 4.0104 4.2806 4.3330 5.5106 5.5844 5.8076 5.8441 6.8618 6.9157 7.9032 7.9720 8.6500 8.7467 16.4149 16.4268 19.6495 19.6565 20.7478 20.7580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.5072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.6532 ( 776 PWs) bands (ev): -5.2247 -5.2137 3.1499 3.1828 3.9068 3.9372 4.3645 4.4009 5.4235 5.6213 5.7404 5.8810 6.2409 6.3424 7.7031 7.8025 8.4834 8.5852 17.1465 17.1561 19.0072 19.0248 21.0506 21.0613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.5307 ( 776 PWs) bands (ev): -5.2720 -5.2610 3.2905 3.3308 3.7224 3.7571 4.2811 4.3292 5.4433 5.5924 5.6959 5.8057 6.5012 6.6190 7.5396 7.5998 8.7606 8.8405 17.5067 17.5177 18.7515 18.7693 20.8043 20.8192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2707 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.4082 ( 776 PWs) bands (ev): -5.5069 -5.4984 3.1067 3.1167 3.7520 3.7674 4.1150 4.1687 5.4934 5.5623 5.8042 5.8284 7.1780 7.2405 7.7501 7.7639 9.2170 9.2836 16.8558 16.8682 19.4375 19.4610 20.3888 20.4103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 784 PWs) bands (ev): -5.8247 -5.8199 2.9775 2.9791 3.7959 3.8309 3.9570 3.9954 5.4892 5.5383 5.7700 5.8022 7.6098 7.6257 8.7252 8.7457 9.6058 9.6582 15.8283 15.8435 19.8432 19.8514 21.1213 21.1300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8341 0.5253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.2041 ( 781 PWs) bands (ev): -5.6998 -5.6960 2.9264 2.9264 3.8000 3.8354 3.9497 3.9590 5.6051 5.6208 5.7623 5.8037 6.8596 6.8615 9.3238 9.3420 9.4426 9.4796 16.0589 16.0693 19.0484 19.0534 22.1245 22.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4041-0.0816 ( 780 PWs) bands (ev): -5.8269 -5.8232 2.9775 2.9797 3.7640 3.7956 3.9026 3.9162 5.5596 5.6013 5.7446 5.7915 7.2177 7.2219 9.1740 9.1775 9.8030 9.8372 15.8232 15.8347 19.3312 19.3397 21.9198 21.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4041 0.0408 ( 784 PWs) bands (ev): -5.8247 -5.8199 2.9775 2.9791 3.7959 3.8309 3.9570 3.9954 5.4892 5.5383 5.7700 5.8022 7.6098 7.6257 8.7252 8.7457 9.6058 9.6582 15.8283 15.8435 19.8432 19.8514 21.1213 21.1300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8341 0.5253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.1633 ( 786 PWs) bands (ev): -5.6893 -5.6849 2.8118 2.8155 3.9876 4.0289 4.1221 4.1763 5.4196 5.4569 5.8053 5.8189 7.8086 7.8552 8.3535 8.3689 9.0186 9.0940 15.6287 15.6437 20.0579 20.0592 20.9884 20.9938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 777 PWs) bands (ev): -5.4667 -5.4627 2.6676 2.6730 4.2394 4.2627 4.3070 4.3390 5.4167 5.4201 5.8411 5.8430 7.4699 7.5358 8.2286 8.2974 8.3427 8.3716 15.4514 15.4617 19.7873 19.7917 21.2563 21.2565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.8165 ( 775 PWs) bands (ev): -5.2437 -5.2369 2.6890 2.7023 4.3187 4.3462 4.5013 4.5661 5.4816 5.5500 5.8323 5.8672 6.9762 7.0459 7.5605 7.5896 8.0695 8.1867 15.7056 15.7192 19.8099 19.8152 21.1099 21.1165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.6940 ( 768 PWs) bands (ev): -5.1127 -5.1022 2.8954 2.9250 4.3027 4.3369 4.6357 4.6863 5.4813 5.6516 5.7657 5.8742 6.3325 6.4254 7.1766 7.3044 7.9675 8.0909 16.3095 16.3195 19.8793 19.8875 21.1271 21.1419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.5715 ( 773 PWs) bands (ev): -5.1260 -5.1136 3.1766 3.2220 4.0692 4.1097 4.5848 4.6298 5.2291 5.4232 5.6946 5.8185 6.4583 6.5296 7.0334 7.1484 8.2621 8.3615 17.0066 17.0180 19.5477 19.5645 20.9468 20.9652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.4491 ( 776 PWs) bands (ev): -5.2720 -5.2610 3.2905 3.3308 3.7224 3.7571 4.2811 4.3292 5.4433 5.5924 5.6959 5.8057 6.5012 6.6190 7.5396 7.5998 8.7606 8.8405 17.5067 17.5177 18.7515 18.7693 20.8043 20.8192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2707 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.3266 ( 779 PWs) bands (ev): -5.4903 -5.4829 3.0400 3.0467 3.7865 3.8064 4.0539 4.0878 5.5763 5.6247 5.8063 5.8330 6.5754 6.6248 8.4980 8.5416 9.2064 9.2658 16.8446 16.8572 18.7676 18.7782 21.3000 21.3039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -5.4628 -5.4577 2.9389 2.9418 3.8178 3.8332 3.9807 3.9910 5.6454 5.6923 5.8220 5.8341 6.1940 6.2432 9.1072 9.1422 9.2753 9.2850 16.7289 16.7400 18.4587 18.4677 22.0283 22.0285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 780 PWs) bands (ev): -5.5149 -5.5098 2.9512 2.9530 3.8059 3.8142 3.9633 3.9775 5.6451 5.6469 5.8191 5.8258 6.3449 6.3903 9.0164 9.0295 9.4497 9.4758 16.6333 16.6456 18.5638 18.5756 21.9550 21.9567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 779 PWs) bands (ev): -5.4903 -5.4829 3.0400 3.0467 3.7865 3.8064 4.0539 4.0878 5.5763 5.6247 5.8063 5.8330 6.5754 6.6248 8.4980 8.5416 9.2064 9.2658 16.8446 16.8572 18.7676 18.7782 21.3000 21.3039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 777 PWs) bands (ev): -5.3888 -5.3807 2.9091 2.9234 3.9901 4.0104 4.2806 4.3330 5.5106 5.5844 5.8076 5.8441 6.8618 6.9157 7.9032 7.9720 8.6500 8.7467 16.4149 16.4268 19.6495 19.6565 20.7478 20.7580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.5072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.6532 ( 775 PWs) bands (ev): -5.2437 -5.2369 2.6890 2.7023 4.3187 4.3462 4.5013 4.5661 5.4816 5.5500 5.8323 5.8672 6.9762 7.0459 7.5605 7.5896 8.0695 8.1867 15.7056 15.7192 19.8099 19.8152 21.1099 21.1165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.4491 ( 770 PWs) bands (ev): -5.1163 -5.1109 2.5846 2.5954 4.5900 4.5950 4.6287 4.6782 5.5273 5.5561 5.8658 5.8979 6.6874 6.7815 7.4735 7.6101 7.7049 7.7339 15.3360 15.3454 19.6041 19.6100 21.4581 21.4631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.3266 ( 766 PWs) bands (ev): -5.0669 -5.0592 2.6635 2.6820 4.5703 4.6042 4.6845 4.7421 5.5880 5.6812 5.8283 5.8894 6.4811 6.5561 7.1993 7.2348 7.6755 7.8019 15.5995 15.6129 19.7279 19.7341 21.4629 21.4709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.2041 ( 768 PWs) bands (ev): -5.1127 -5.1022 2.8954 2.9250 4.3027 4.3369 4.6357 4.6863 5.4813 5.6516 5.7657 5.8742 6.3325 6.4254 7.1766 7.3044 7.9675 8.0909 16.3095 16.3195 19.8793 19.8875 21.1271 21.1419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.0816 ( 776 PWs) bands (ev): -5.2247 -5.2137 3.1499 3.1828 3.9068 3.9372 4.3645 4.4009 5.4235 5.6213 5.7404 5.8810 6.2409 6.3424 7.7031 7.8025 8.4834 8.5852 17.1465 17.1561 19.0072 19.0248 21.0506 21.0613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.0408 ( 772 PWs) bands (ev): -5.3555 -5.3470 3.1204 3.1331 3.7620 3.7846 4.0919 4.1179 5.5585 5.6845 5.7801 5.8693 6.1460 6.2512 8.4584 8.5264 8.9951 9.0638 17.5038 17.5154 18.0914 18.0976 21.4675 21.4725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -5.6321 -5.6268 2.8670 2.8710 3.9474 3.9775 4.0840 4.1044 5.5127 5.5303 5.8012 5.8170 7.1994 7.2195 8.8269 8.8620 8.9221 8.9613 15.9648 15.9766 19.5614 19.5623 21.3140 21.3144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.1225 ( 784 PWs) bands (ev): -5.8247 -5.8199 2.9775 2.9791 3.7959 3.8309 3.9570 3.9954 5.4892 5.5383 5.7700 5.8022 7.6098 7.6257 8.7252 8.7457 9.6058 9.6582 15.8283 15.8435 19.8432 19.8514 21.1213 21.1300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8341 0.5253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 789 PWs) bands (ev): -5.8972 -5.8921 3.0676 3.0726 3.7278 3.7492 3.8938 3.9240 5.4859 5.5495 5.7584 5.7996 7.8888 7.8936 8.5081 8.5191 9.8947 9.9365 15.8254 15.8403 20.3199 20.3425 20.5272 20.5275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.8573 ( 777 PWs) bands (ev): -5.3888 -5.3807 2.9091 2.9234 3.9901 4.0104 4.2806 4.3330 5.5106 5.5844 5.8076 5.8441 6.8618 6.9157 7.9032 7.9720 8.6500 8.7467 16.4149 16.4268 19.6495 19.6565 20.7478 20.7580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.5072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 770 PWs) bands (ev): -5.1877 -5.1763 3.1028 3.1436 3.9507 3.9804 4.5348 4.5954 5.4458 5.6266 5.7246 5.8443 6.6550 6.8155 7.0690 7.0851 8.2764 8.3970 16.9537 16.9585 19.9810 19.9865 20.4079 20.4389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3464-0.6124 ( 770 PWs) bands (ev): -5.1100 -5.0972 3.2273 3.2923 3.9468 3.9915 4.6559 4.7022 5.3393 5.5407 5.8080 5.9178 6.3764 6.4567 6.8988 7.0154 8.0789 8.2121 17.1681 17.1753 19.8850 19.9013 20.8170 20.8385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.6928 0.1225 ( 782 PWs) bands (ev): -5.3684 -5.3600 3.0154 3.0272 3.9212 3.9377 4.1236 4.1479 5.6022 5.6821 5.8104 5.8234 6.2946 6.3465 8.4331 8.5054 8.8128 8.8354 16.8741 16.8766 18.7555 18.7613 21.3768 21.3825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0079 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.2449 ( 779 PWs) bands (ev): -5.4903 -5.4829 3.0400 3.0467 3.7865 3.8064 4.0539 4.0878 5.5763 5.6247 5.8063 5.8330 6.5754 6.6248 8.4980 8.5416 9.2064 9.2658 16.8446 16.8572 18.7676 18.7782 21.3000 21.3039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 777 PWs) bands (ev): -5.5445 -5.5364 3.1677 3.1679 3.7017 3.7046 4.0059 4.0488 5.5244 5.5759 5.8069 5.8220 6.9374 6.9899 8.0924 8.1125 9.4655 9.5096 16.9703 16.9836 18.9280 18.9494 20.8090 20.8206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 776 PWs) bands (ev): -5.5069 -5.4984 3.1067 3.1167 3.7520 3.7674 4.1150 4.1687 5.4934 5.5623 5.8042 5.8284 7.1780 7.2405 7.7501 7.7639 9.2170 9.2836 16.8558 16.8682 19.4375 19.4610 20.3888 20.4103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 777 PWs) bands (ev): -5.3888 -5.3807 2.9091 2.9234 3.9901 4.0104 4.2806 4.3330 5.5106 5.5844 5.8076 5.8441 6.8618 6.9157 7.9032 7.9720 8.6500 8.7467 16.4149 16.4268 19.6495 19.6565 20.7478 20.7580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.5072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.4899 ( 769 PWs) bands (ev): -5.2365 -5.2280 2.8184 2.8353 4.3105 4.3131 4.3687 4.4070 5.5625 5.6032 5.8131 5.8464 6.4960 6.5080 7.8119 7.9243 8.2252 8.2562 16.1116 16.1172 19.6145 19.6246 21.1391 21.1470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.6928-0.3674 ( 768 PWs) bands (ev): -5.1127 -5.1022 2.8954 2.9250 4.3027 4.3369 4.6357 4.6863 5.4813 5.6516 5.7657 5.8742 6.3325 6.4254 7.1766 7.3044 7.9675 8.0909 16.3095 16.3195 19.8793 19.8875 21.1271 21.1419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.6928-0.2449 ( 764 PWs) bands (ev): -5.0659 -5.0534 3.0808 3.1330 4.1922 4.2191 4.6690 4.7312 5.5399 5.7405 5.9650 5.9873 6.2656 6.3086 6.6756 6.7310 7.8721 8.0095 16.7989 16.8036 20.2903 20.2924 21.1336 21.1557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.6928-0.1225 ( 770 PWs) bands (ev): -5.1100 -5.0972 3.2273 3.2923 3.9468 3.9915 4.6559 4.7022 5.3393 5.5407 5.8080 5.9178 6.3764 6.4567 6.8988 7.0154 8.0789 8.2121 17.1681 17.1753 19.8850 19.9013 20.8170 20.8385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.6928 0.0000 ( 776 PWs) bands (ev): -5.2247 -5.2137 3.1499 3.1828 3.9068 3.9372 4.3645 4.4009 5.4235 5.6213 5.7404 5.8810 6.2409 6.3424 7.7031 7.8025 8.4834 8.5852 17.1465 17.1561 19.0072 19.0248 21.0506 21.0613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5774 0.0816 ( 775 PWs) bands (ev): -5.3336 -5.3240 3.2060 3.2177 3.7714 3.7842 4.0905 4.1272 5.5392 5.6241 5.7729 5.7850 6.2680 6.3771 8.1257 8.1743 9.0456 9.0834 17.6598 17.6658 18.0897 18.0964 21.2381 21.2478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 772 PWs) bands (ev): -5.3555 -5.3470 3.1204 3.1331 3.7620 3.7846 4.0919 4.1179 5.5585 5.6845 5.7801 5.8693 6.1460 6.2512 8.4584 8.5264 8.9951 9.0638 17.5038 17.5154 18.0914 18.0976 21.4675 21.4725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 776 PWs) bands (ev): -5.2720 -5.2610 3.2905 3.3308 3.7224 3.7571 4.2811 4.3292 5.4433 5.5924 5.6959 5.8057 6.5012 6.6190 7.5396 7.5998 8.7606 8.8405 17.5067 17.5177 18.7515 18.7693 20.8043 20.8192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2707 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 770 PWs) bands (ev): -5.1877 -5.1763 3.1028 3.1436 3.9507 3.9804 4.5348 4.5954 5.4458 5.6266 5.7246 5.8443 6.6550 6.8155 7.0690 7.0851 8.2764 8.3970 16.9537 16.9585 19.9810 19.9865 20.4079 20.4389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5774-0.5307 ( 768 PWs) bands (ev): -5.1127 -5.1022 2.8954 2.9250 4.3027 4.3369 4.6357 4.6863 5.4813 5.6516 5.7657 5.8742 6.3325 6.4254 7.1766 7.3044 7.9675 8.0909 16.3095 16.3195 19.8793 19.8875 21.1271 21.1419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5774-0.4082 ( 764 PWs) bands (ev): -5.0824 -5.0724 2.8170 2.8408 4.4944 4.5430 4.7003 4.7223 5.3941 5.4822 5.7388 5.8530 6.2778 6.3046 7.2575 7.3970 7.9657 8.0115 16.0064 16.0102 19.7176 19.7273 21.3352 21.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.6351 0.0408 ( 773 PWs) bands (ev): -5.1690 -5.1574 3.1167 3.1451 4.2331 4.2384 4.3060 4.3481 5.2998 5.4896 5.6665 5.7876 6.3331 6.4096 7.4162 7.5079 8.4891 8.5345 16.8730 16.8824 19.2152 19.2313 21.0816 21.0963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.6351 0.1633 ( 776 PWs) bands (ev): -5.2247 -5.2137 3.1499 3.1828 3.9068 3.9372 4.3645 4.4009 5.4235 5.6213 5.7404 5.8810 6.2409 6.3424 7.7031 7.8025 8.4834 8.5852 17.1465 17.1561 19.0072 19.0248 21.0506 21.0613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.6351 0.2858 ( 776 PWs) bands (ev): -5.2720 -5.2610 3.2905 3.3308 3.7224 3.7571 4.2811 4.3292 5.4433 5.5924 5.6959 5.8057 6.5012 6.6190 7.5396 7.5998 8.7606 8.8405 17.5067 17.5177 18.7515 18.7693 20.8043 20.8192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2707 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.4082 ( 776 PWs) bands (ev): -5.2907 -5.2794 3.3851 3.4049 3.7304 3.7424 4.1603 4.2161 5.4557 5.5407 5.6857 5.7209 6.7309 6.8627 7.3136 7.3426 8.9700 9.0185 17.5926 17.6110 18.6135 18.6283 20.7139 20.7322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 773 PWs) bands (ev): -5.1260 -5.1136 3.1766 3.2220 4.0692 4.1097 4.5848 4.6298 5.2291 5.4232 5.6946 5.8185 6.4583 6.5296 7.0334 7.1484 8.2621 8.3615 17.0066 17.0180 19.5477 19.5645 20.9468 20.9652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.6351-0.2041 ( 770 PWs) bands (ev): -5.1100 -5.0972 3.2273 3.2923 3.9468 3.9915 4.6559 4.7022 5.3393 5.5407 5.8080 5.9178 6.3764 6.4567 6.8988 7.0154 8.0789 8.2121 17.1681 17.1753 19.8850 19.9013 20.8170 20.8385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.7471 ev ! total energy = -143.05266642 Ry Harris-Foulkes estimate = -143.05266642 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -42.33631780 Ry hartree contribution = 39.66570096 Ry xc contribution = -50.08774338 Ry ewald contribution = -90.29418373 Ry smearing contrib. (-TS) = -0.00012247 Ry convergence has been achieved in 11 iterations Writing output data file CuN.save init_run : 3.00s CPU 15.56s WALL ( 1 calls) electrons : 49.42s CPU 51.70s WALL ( 1 calls) Called by init_run: wfcinit : 1.52s CPU 2.35s WALL ( 1 calls) potinit : 0.37s CPU 1.36s WALL ( 1 calls) Called by electrons: c_bands : 41.48s CPU 42.07s WALL ( 11 calls) sum_band : 6.68s CPU 6.87s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.61s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.05s CPU 0.37s WALL ( 12 calls) newd : 0.78s CPU 0.93s WALL ( 12 calls) mix_rho : 0.45s CPU 1.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.11s WALL ( 2668 calls) cegterg : 39.99s CPU 39.90s WALL ( 1276 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.72s WALL ( 1276 calls) addusdens : 0.17s CPU 0.17s WALL ( 11 calls) Called by *egterg: h_psi : 25.32s CPU 26.72s WALL ( 3852 calls) s_psi : 1.32s CPU 1.76s WALL ( 3852 calls) g_psi : 0.02s CPU 0.03s WALL ( 2460 calls) cdiaghg : 6.66s CPU 6.92s WALL ( 3736 calls) cegterg:over : 2.90s CPU 2.25s WALL ( 2460 calls) cegterg:upda : 0.08s CPU 0.15s WALL ( 2460 calls) cegterg:last : 0.02s CPU 0.09s WALL ( 1276 calls) Called by h_psi: h_psi:vloc : 21.74s CPU 22.93s WALL ( 3852 calls) h_psi:vnl : 3.57s CPU 3.77s WALL ( 3852 calls) add_vuspsi : 0.38s CPU 1.13s WALL ( 3852 calls) General routines calbec : 4.52s CPU 3.36s WALL ( 5128 calls) fft : 0.48s CPU 1.37s WALL ( 356 calls) ffts : 0.03s CPU 0.07s WALL ( 92 calls) fftw : 25.52s CPU 26.60s WALL ( 353068 calls) interpolate : 0.25s CPU 0.30s WALL ( 92 calls) Parallel routines fft_scatter : 18.28s CPU 19.62s WALL ( 353516 calls) PWSCF : 0m59.91s CPU 1m37.23s WALL This run was terminated on: 7:21: 9 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=