Program PWSCF v.5.1.1 starts on 26Aug2015 at 6:36:31 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 Co.rel-pbe-n-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 15 8 2 272 112 19 Max 17 9 3 275 122 25 Sum 745 421 139 13107 5673 1067 bravais-lattice index = 14 lattice parameter (alat) = 5.7418 a.u. unit-cell volume = 133.8544 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 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)= 5.741815 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 Co read from file: /home/autes/Pseudo/Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6e843fd57bb34a371311d5dc8eddf880 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1193 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 Co 9.00 58.93320 Co( 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: 13107 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 5673 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 30, 22) NL pseudopotentials 0.01 Mb ( 15, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 273) G-vector shells 0.00 Mb ( 130) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 30, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 48, 2, 22) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 13.99971, renormalised to 14.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 53.2 secs per-process dynamical memory: 24.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 61.7 secs total energy = -96.51782730 Ry Harris-Foulkes estimate = -96.63006376 Ry estimated scf accuracy < 0.27291426 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-03, avg # of iterations = 1.4 total cpu time spent up to now is 65.7 secs total energy = -96.55122445 Ry Harris-Foulkes estimate = -96.61193277 Ry estimated scf accuracy < 0.23221650 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 1.2 total cpu time spent up to now is 69.2 secs total energy = -96.58100335 Ry Harris-Foulkes estimate = -96.58424914 Ry estimated scf accuracy < 0.01554673 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 2.3 total cpu time spent up to now is 73.0 secs total energy = -96.58182100 Ry Harris-Foulkes estimate = -96.58234580 Ry estimated scf accuracy < 0.00323494 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-05, avg # of iterations = 2.8 total cpu time spent up to now is 77.7 secs total energy = -96.58132598 Ry Harris-Foulkes estimate = -96.58336769 Ry estimated scf accuracy < 0.03678823 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-05, avg # of iterations = 2.0 total cpu time spent up to now is 81.8 secs total energy = -96.58219907 Ry Harris-Foulkes estimate = -96.58226883 Ry estimated scf accuracy < 0.00024614 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 2.2 total cpu time spent up to now is 85.9 secs total energy = -96.58223997 Ry Harris-Foulkes estimate = -96.58224948 Ry estimated scf accuracy < 0.00007166 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.12E-07, avg # of iterations = 1.0 total cpu time spent up to now is 89.1 secs total energy = -96.58224142 Ry Harris-Foulkes estimate = -96.58224344 Ry estimated scf accuracy < 0.00000432 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 93.3 secs total energy = -96.58224263 Ry Harris-Foulkes estimate = -96.58224261 Ry estimated scf accuracy < 0.00000041 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-09, avg # of iterations = 1.5 total cpu time spent up to now is 96.7 secs total energy = -96.58224276 Ry Harris-Foulkes estimate = -96.58224269 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.69E-10, avg # of iterations = 1.0 total cpu time spent up to now is 102.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 725 PWs) bands (ev): -6.0738 -6.0738 5.2408 5.2408 5.2408 5.2408 5.2754 5.2754 9.0407 9.0407 9.0407 9.0407 13.8743 13.8743 13.8743 13.8743 13.9313 13.9313 14.4651 14.4651 25.9942 25.9944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1225 ( 706 PWs) bands (ev): -5.9467 -5.9467 5.0829 5.0829 5.2876 5.2983 5.3188 5.3188 9.0047 9.0151 9.0151 9.0366 13.3524 13.3524 13.7516 13.7809 13.8076 13.8076 15.0558 15.0558 25.2281 25.2281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2449 ( 697 PWs) bands (ev): -5.5989 -5.5989 4.6955 4.6955 5.4109 5.4300 5.4509 5.4509 8.9736 8.9806 8.9806 9.0300 12.3221 12.3221 13.4386 13.4885 13.5075 13.5075 16.1965 16.1965 23.5511 23.5511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674 ( 700 PWs) bands (ev): -5.1340 -5.1340 4.3052 4.3052 5.5456 5.5668 5.5940 5.5940 9.0218 9.0218 9.0336 9.0982 11.1006 11.1006 13.0066 13.0622 13.0837 13.0837 17.5328 17.5328 22.1028 22.1028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 715 PWs) bands (ev): -4.7237 -4.7237 4.0564 4.0564 5.6352 5.6490 5.6860 5.6860 9.1470 9.1470 9.1943 9.2407 10.0888 10.0888 12.5965 12.6364 12.6736 12.6736 18.6535 18.6535 21.1808 21.1808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 718 PWs) bands (ev): -4.5574 -4.5574 3.9783 3.9783 5.6683 5.6683 5.7145 5.7145 9.2191 9.2191 9.3095 9.3095 9.6970 9.6970 12.4307 12.4307 12.4927 12.4927 19.1095 19.1095 20.8575 20.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0408 ( 706 PWs) bands (ev): -5.9467 -5.9467 5.0829 5.0829 5.2876 5.2983 5.3188 5.3188 9.0047 9.0151 9.0151 9.0366 13.3524 13.3524 13.7516 13.7809 13.8076 13.8076 15.0558 15.0558 25.2281 25.2281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0816 ( 693 PWs) bands (ev): -5.9045 -5.9045 5.0186 5.0186 5.3210 5.3210 5.3452 5.3452 8.9291 8.9291 9.0843 9.0843 13.4852 13.4852 13.5875 13.5875 13.6343 13.6343 15.1996 15.1996 25.4360 25.4360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 693 PWs) bands (ev): -5.6311 -5.6300 4.7192 4.7220 5.4199 5.4347 5.4584 5.4592 8.8251 8.8391 9.1064 9.1211 12.6872 12.7022 13.2413 13.2586 13.4486 13.4789 16.0537 16.0610 24.2163 24.2402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3266 ( 700 PWs) bands (ev): -5.2054 -5.2023 4.3847 4.3861 5.5276 5.5479 5.6051 5.6057 8.8152 8.8398 9.1550 9.1771 11.4869 11.4986 12.8012 12.8207 13.1026 13.1477 17.3073 17.3177 22.7116 22.7182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -4.7749 -4.7692 4.1643 4.1671 5.5891 5.6072 5.7164 5.7169 8.9588 8.9950 9.2523 9.2675 10.3288 10.3305 12.4177 12.4300 12.6447 12.6913 18.5650 18.5744 21.5265 21.5287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -4.5241 -4.5165 4.0935 4.1006 5.5986 5.6091 5.7603 5.7653 9.1146 9.1956 9.2770 9.2969 9.6819 9.7300 12.2185 12.2498 12.3191 12.3226 19.4229 19.4318 20.8150 20.8156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.5307 ( 707 PWs) bands (ev): -4.5791 -4.5715 4.1224 4.1300 5.5818 5.5830 5.7428 5.7532 9.1002 9.1150 9.2693 9.3003 9.8269 9.8782 12.1112 12.1266 12.5361 12.5654 19.2959 19.3076 20.9199 20.9253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.4082 ( 706 PWs) bands (ev): -4.9107 -4.9052 4.2552 4.2588 5.5409 5.5475 5.6633 5.6762 8.9101 8.9511 9.2193 9.2394 10.6920 10.6942 12.3414 12.3433 12.9918 13.0284 18.2739 18.2857 21.8116 21.8146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 704 PWs) bands (ev): -5.3595 -5.3565 4.5241 4.5254 5.4645 5.4762 5.5295 5.5386 8.8409 8.8810 9.1023 9.1381 11.9148 11.9273 12.7363 12.7434 13.4377 13.4724 16.9538 16.9649 23.1615 23.1762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 698 PWs) bands (ev): -5.7465 -5.7455 4.8559 4.8597 5.3603 5.3752 5.3958 5.3961 8.9035 8.9334 9.0489 9.0794 12.9438 12.9523 13.2401 13.2529 13.7241 13.7498 15.7541 15.7616 24.5258 24.5841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.0816 ( 697 PWs) bands (ev): -5.5989 -5.5989 4.6954 4.6954 5.4109 5.4300 5.4509 5.4509 8.9736 8.9806 8.9806 9.0300 12.3221 12.3221 13.4386 13.4885 13.5075 13.5075 16.1965 16.1965 23.5511 23.5511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0408 ( 693 PWs) bands (ev): -5.6311 -5.6300 4.7192 4.7220 5.4199 5.4347 5.4584 5.4592 8.8251 8.8391 9.1064 9.1211 12.6872 12.7022 13.2413 13.2586 13.4486 13.4789 16.0537 16.0610 24.2163 24.2402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1633 ( 693 PWs) bands (ev): -5.4433 -5.4433 4.5034 4.5034 5.5584 5.5584 5.5835 5.5835 8.6556 8.6556 9.1952 9.1952 12.7988 12.7988 12.8470 12.8470 12.9349 12.9349 16.3841 16.3841 24.3359 24.3359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2858 ( 708 PWs) bands (ev): -5.0939 -5.0907 4.2544 4.2554 5.6844 5.6998 5.7440 5.7465 8.5685 8.5842 9.2573 9.2643 11.7956 11.8311 12.3435 12.3528 12.6832 12.7434 17.2265 17.2382 23.5080 23.5283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 698 PWs) bands (ev): -4.7009 -4.6930 4.1529 4.1549 5.6920 5.7128 5.8854 5.8888 8.6858 8.7211 9.3252 9.3265 10.5527 10.5688 11.9569 11.9575 12.2759 12.3453 18.3588 18.3709 22.3638 22.3785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 704 PWs) bands (ev): -4.4230 -4.4106 4.2462 4.2550 5.5751 5.5953 5.9474 5.9566 8.8337 8.9273 9.2776 9.3160 9.7353 9.7686 11.7639 11.8216 11.8883 11.8985 19.3928 19.3939 21.4604 21.4797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 699 PWs) bands (ev): -4.3875 -4.3733 4.4067 4.4222 5.3916 5.4037 5.9245 5.9411 8.8674 8.9870 9.0883 9.1548 9.8314 9.9010 11.3855 11.4414 12.1476 12.1895 20.1019 20.1133 20.8335 20.8569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 697 PWs) bands (ev): -4.6099 -4.5979 4.4270 4.4399 5.3433 5.3467 5.8286 5.8495 8.8635 8.9134 9.2295 9.2824 10.3178 10.3751 11.3573 11.3837 12.6523 12.6987 19.4611 19.4744 21.4423 21.4485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 702 PWs) bands (ev): -4.9859 -4.9783 4.4137 4.4177 5.4287 5.4311 5.6785 5.6976 8.7786 8.8302 9.2455 9.2629 11.3056 11.3277 11.7339 11.7620 13.1362 13.1796 18.1786 18.1945 22.6038 22.6075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.2041 ( 704 PWs) bands (ev): -5.3595 -5.3565 4.5241 4.5254 5.4646 5.4762 5.5295 5.5386 8.8409 8.8810 9.1023 9.1381 11.9148 11.9273 12.7363 12.7434 13.4377 13.4724 16.9538 16.9649 23.1615 23.1762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 700 PWs) bands (ev): -5.1340 -5.1340 4.3052 4.3052 5.5456 5.5668 5.5940 5.5940 9.0218 9.0218 9.0336 9.0982 11.1006 11.1006 13.0066 13.0622 13.0837 13.0837 17.5328 17.5328 22.1028 22.1028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 700 PWs) bands (ev): -5.2054 -5.2023 4.3847 4.3861 5.5276 5.5479 5.6051 5.6057 8.8152 8.8398 9.1550 9.1771 11.4869 11.4986 12.8012 12.8207 13.1026 13.1477 17.3073 17.3177 22.7116 22.7182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 708 PWs) bands (ev): -5.0939 -5.0907 4.2544 4.2554 5.6844 5.6998 5.7440 5.7465 8.5685 8.5842 9.2573 9.2643 11.7956 11.8311 12.3435 12.3528 12.6832 12.7434 17.2265 17.2382 23.5080 23.5283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 709 PWs) bands (ev): -4.8336 -4.8336 4.0239 4.0239 5.9368 5.9368 5.9620 5.9620 8.3853 8.3853 9.3342 9.3342 11.7759 11.7759 11.8366 11.8366 12.0371 12.0371 17.3599 17.3599 23.5122 23.5122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674 ( 701 PWs) bands (ev): -4.5221 -4.5162 3.9285 3.9304 6.0600 6.0755 6.1367 6.1426 8.4074 8.4271 9.3841 9.3942 10.7446 10.7935 11.3782 11.3820 11.7046 11.7859 17.9451 17.9563 23.0277 23.0461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.7348 ( 707 PWs) bands (ev): -4.2814 -4.2687 4.0744 4.0813 5.9817 6.0058 6.2155 6.2273 8.4939 8.5562 9.3217 9.3677 9.8313 9.8474 11.2633 11.2653 11.3685 11.4292 18.7466 18.7528 22.5564 22.5837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 703 PWs) bands (ev): -4.2133 -4.1962 4.4130 4.4267 5.6459 5.6728 6.1650 6.1846 8.3485 8.4498 9.1280 9.2011 9.9339 9.9406 10.8743 10.9806 11.5879 11.6394 19.4783 19.4858 22.1076 22.1394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7749 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.4899 ( 704 PWs) bands (ev): -4.3421 -4.3253 4.6904 4.7121 5.1924 5.2035 6.0179 6.0412 8.6946 8.8085 8.9481 9.0255 10.3987 10.4432 10.5810 10.6618 12.1279 12.1797 20.0495 20.0635 21.4152 21.4418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.3674 ( 697 PWs) bands (ev): -4.6099 -4.5979 4.4270 4.4399 5.3433 5.3467 5.8286 5.8495 8.8635 8.9134 9.2295 9.2824 10.3178 10.3751 11.3573 11.3837 12.6523 12.6987 19.4611 19.4744 21.4423 21.4485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -4.9107 -4.9052 4.2552 4.2588 5.5409 5.5475 5.6633 5.6762 8.9101 8.9511 9.2193 9.2394 10.6920 10.6942 12.3414 12.3433 12.9918 13.0284 18.2739 18.2857 21.8116 21.8146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 715 PWs) bands (ev): -4.7237 -4.7237 4.0564 4.0564 5.6352 5.6490 5.6860 5.6860 9.1470 9.1470 9.1943 9.2407 10.0888 10.0888 12.5965 12.6364 12.6736 12.6736 18.6535 18.6535 21.1808 21.1808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0408 ( 707 PWs) bands (ev): -4.7749 -4.7692 4.1643 4.1671 5.5891 5.6072 5.7164 5.7169 8.9588 8.9950 9.2523 9.2675 10.3288 10.3305 12.4177 12.4300 12.6447 12.6913 18.5650 18.5744 21.5265 21.5287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 698 PWs) bands (ev): -4.7009 -4.6930 4.1529 4.1549 5.6920 5.7128 5.8854 5.8889 8.6858 8.7211 9.3252 9.3265 10.5527 10.5688 11.9569 11.9575 12.2759 12.3453 18.3588 18.3709 22.3638 22.3785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 701 PWs) bands (ev): -4.5221 -4.5162 3.9285 3.9304 6.0600 6.0755 6.1367 6.1426 8.4074 8.4271 9.3841 9.3942 10.7446 10.7935 11.3782 11.3820 11.7046 11.7859 17.9451 17.9563 23.0277 23.0461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 700 PWs) bands (ev): -4.3056 -4.3056 3.7567 3.7567 6.3650 6.3650 6.3839 6.3839 8.3140 8.3140 9.4489 9.4489 10.8222 10.8222 10.9126 10.9126 10.9655 10.9655 17.8178 17.8178 22.9059 22.9059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9937 0.9937 0.1708 0.1708 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.7757 ( 710 PWs) bands (ev): -4.1517 -4.1437 3.8004 3.8045 6.4406 6.4553 6.4735 6.4830 8.3535 8.3759 9.4096 9.4513 9.9795 10.0555 10.7257 10.7357 10.8854 10.9769 18.1556 18.1646 22.8021 22.8181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6027 0.0018 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 710 PWs) bands (ev): -4.1196 -4.1049 4.0693 4.0785 6.2308 6.2611 6.3820 6.3992 8.1682 8.2399 9.2533 9.3274 9.7737 9.8215 10.7813 10.9155 11.0337 11.0917 18.7680 18.7721 22.7792 22.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.1425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.5307 ( 703 PWs) bands (ev): -4.2133 -4.1962 4.4130 4.4267 5.6459 5.6728 6.1650 6.1846 8.3485 8.4498 9.1280 9.2011 9.9339 9.9406 10.8743 10.9806 11.5879 11.6394 19.4783 19.4858 22.1076 22.1394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7749 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 699 PWs) bands (ev): -4.3875 -4.3733 4.4067 4.4222 5.3916 5.4037 5.9245 5.9412 8.8674 8.9870 9.0883 9.1548 9.8314 9.9010 11.3855 11.4414 12.1476 12.1895 20.1019 20.1133 20.8335 20.8569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -4.5791 -4.5715 4.1224 4.1300 5.5818 5.5830 5.7428 5.7532 9.1002 9.1150 9.2693 9.3003 9.8269 9.8782 12.1113 12.1266 12.5361 12.5654 19.2959 19.3076 20.9199 20.9253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 718 PWs) bands (ev): -4.5574 -4.5574 3.9783 3.9783 5.6683 5.6683 5.7145 5.7145 9.2191 9.2191 9.3095 9.3095 9.6970 9.6970 12.4307 12.4307 12.4927 12.4927 19.1095 19.1095 20.8575 20.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3266 ( 707 PWs) bands (ev): -4.5241 -4.5165 4.0935 4.1006 5.5986 5.6091 5.7603 5.7653 9.1146 9.1956 9.2770 9.2969 9.6819 9.7299 12.2185 12.2498 12.3191 12.3226 19.4229 19.4318 20.8150 20.8156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4491 ( 704 PWs) bands (ev): -4.4230 -4.4106 4.2462 4.2550 5.5751 5.5953 5.9474 5.9566 8.8337 8.9273 9.2776 9.3160 9.7353 9.7686 11.7639 11.8216 11.8883 11.8985 19.3928 19.3939 21.4604 21.4797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -4.2814 -4.2687 4.0744 4.0813 5.9817 6.0058 6.2155 6.2273 8.4939 8.5562 9.3216 9.3677 9.8313 9.8474 11.2633 11.2653 11.3685 11.4292 18.7466 18.7528 22.5564 22.5837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 710 PWs) bands (ev): -4.1517 -4.1437 3.8004 3.8045 6.4406 6.4553 6.4735 6.4830 8.3535 8.3759 9.4096 9.4513 9.9795 10.0555 10.7257 10.7357 10.8854 10.9769 18.1556 18.1646 22.8021 22.8181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6026 0.0018 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 692 PWs) bands (ev): -4.0956 -4.0956 3.6861 3.6861 6.5869 6.5869 6.5884 6.5884 8.3933 8.3933 9.4949 9.4949 10.2925 10.2925 10.4980 10.4980 10.5182 10.5182 17.9247 17.9247 22.7058 22.7058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.1225 ( 693 PWs) bands (ev): -5.6311 -5.6300 4.7192 4.7220 5.4199 5.4347 5.4584 5.4592 8.8251 8.8391 9.1064 9.1211 12.6872 12.7022 13.2413 13.2586 13.4486 13.4789 16.0537 16.0610 24.2163 24.2402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732-0.0000 ( 698 PWs) bands (ev): -5.7465 -5.7455 4.8559 4.8597 5.3603 5.3752 5.3958 5.3961 8.9035 8.9334 9.0489 9.0794 12.9438 12.9523 13.2401 13.2529 13.7241 13.7498 15.7541 15.7616 24.5258 24.5841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732 0.2449 ( 697 PWs) bands (ev): -5.3185 -5.3153 4.4709 4.4731 5.5120 5.5268 5.5859 5.6006 8.7207 8.7474 9.1743 9.1935 12.1858 12.2338 12.4114 12.4362 13.2489 13.2930 16.9424 16.9559 23.6767 23.7184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732 0.3674 ( 708 PWs) bands (ev): -4.9075 -4.9004 4.2978 4.3017 5.5278 5.5408 5.7466 5.7641 8.7440 8.7853 9.2700 9.2797 11.0145 11.0289 11.9414 11.9625 12.8702 12.9254 18.1761 18.1919 22.4754 22.4840 occupation numbers 1.0000 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 0.0000 0.0000 k = 0.1000 0.1732-0.7348 ( 706 PWs) bands (ev): -4.5523 -4.5413 4.2700 4.2797 5.4839 5.4960 5.8621 5.8776 8.9064 8.9652 9.2567 9.3110 9.9872 10.0408 11.6796 11.7230 12.3931 12.4556 19.3563 19.3681 21.3387 21.3491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 704 PWs) bands (ev): -4.4107 -4.3980 4.2967 4.3099 5.4536 5.4653 5.9011 5.9147 8.9242 9.0482 9.1906 9.2821 9.6708 9.7441 11.6488 11.7304 12.0965 12.1761 20.0560 20.0627 20.6931 20.7086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 700 PWs) bands (ev): -5.2054 -5.2023 4.3847 4.3861 5.5276 5.5479 5.6051 5.6057 8.8152 8.8398 9.1550 9.1771 11.4869 11.4986 12.8012 12.8207 13.1026 13.1477 17.3073 17.3177 22.7116 22.7182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 704 PWs) bands (ev): -5.3595 -5.3565 4.5241 4.5254 5.4646 5.4762 5.5295 5.5386 8.8409 8.8810 9.1023 9.1381 11.9148 11.9273 12.7363 12.7434 13.4377 13.4724 16.9538 16.9649 23.1615 23.1762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 697 PWs) bands (ev): -5.3185 -5.3153 4.4709 4.4731 5.5120 5.5268 5.5859 5.6006 8.7207 8.7474 9.1743 9.1935 12.1858 12.2338 12.4114 12.4362 13.2489 13.2930 16.9424 16.9559 23.6766 23.7184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 708 PWs) bands (ev): -5.0939 -5.0907 4.2544 4.2554 5.6843 5.6998 5.7440 5.7465 8.5685 8.5842 9.2573 9.2643 11.7956 11.8311 12.3435 12.3528 12.6832 12.7434 17.2265 17.2382 23.5080 23.5283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 702 PWs) bands (ev): -4.7608 -4.7542 4.1154 4.1183 5.7597 5.7762 5.9384 5.9593 8.5339 8.5625 9.3311 9.3346 11.1370 11.1824 11.5412 11.5840 12.3658 12.4428 17.9656 17.9819 23.1206 23.1449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.7757 ( 706 PWs) bands (ev): -4.4428 -4.4308 4.1826 4.1910 5.6838 5.6985 6.1064 6.1267 8.6482 8.7011 9.2826 9.3411 10.1364 10.1802 11.1480 11.2082 11.9860 12.0779 18.9218 18.9353 22.3913 22.4151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 703 PWs) bands (ev): -4.2719 -4.2557 4.4185 4.4336 5.4947 5.5125 6.1625 6.1826 8.5564 8.6614 9.1657 9.2643 9.7578 9.8077 11.0248 11.1314 11.7224 11.8276 19.6873 19.6975 21.8066 21.8373 occupation numbers 1.0000 1.0000 1.0000 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 = 0.1000 0.2887-0.5307 ( 707 PWs) bands (ev): -4.3221 -4.3057 4.5606 4.5801 5.3019 5.3130 6.0943 6.1173 8.6669 8.7739 9.0323 9.1290 10.0293 10.0943 10.8482 10.9273 11.9933 12.0742 19.9855 19.9947 21.5184 21.5471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9590 0.0653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.4082 ( 705 PWs) bands (ev): -4.5693 -4.5567 4.3984 4.4108 5.3907 5.3978 5.9371 5.9603 8.7660 8.8204 9.2376 9.2938 10.4524 10.5070 11.0757 11.1074 12.4749 12.5426 19.3062 19.3200 21.9540 21.9685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 708 PWs) bands (ev): -4.9075 -4.9004 4.2978 4.3016 5.5278 5.5408 5.7466 5.7641 8.7440 8.7853 9.2700 9.2797 11.0145 11.0289 11.9414 11.9625 12.8702 12.9254 18.1761 18.1919 22.4754 22.4840 occupation numbers 1.0000 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 0.0000 0.0000 k = 0.1000 0.4041-0.2041 ( 707 PWs) bands (ev): -4.7749 -4.7692 4.1643 4.1671 5.5891 5.6072 5.7164 5.7169 8.9588 8.9950 9.2523 9.2675 10.3288 10.3305 12.4177 12.4300 12.6447 12.6913 18.5650 18.5744 21.5265 21.5287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -4.9107 -4.9052 4.2552 4.2588 5.5409 5.5475 5.6633 5.6762 8.9101 8.9511 9.2193 9.2394 10.6920 10.6942 12.3414 12.3433 12.9918 13.0284 18.2739 18.2857 21.8116 21.8146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 708 PWs) bands (ev): -4.9075 -4.9004 4.2978 4.3016 5.5278 5.5408 5.7466 5.7641 8.7440 8.7853 9.2700 9.2797 11.0145 11.0289 11.9414 11.9625 12.8702 12.9254 18.1761 18.1919 22.4754 22.4840 occupation numbers 1.0000 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 0.0000 0.0000 k = 0.1000 0.4041 0.1633 ( 702 PWs) bands (ev): -4.7608 -4.7542 4.1154 4.1183 5.7597 5.7762 5.9384 5.9593 8.5339 8.5625 9.3311 9.3346 11.1370 11.1824 11.5412 11.5840 12.3658 12.4428 17.9656 17.9819 23.1206 23.1449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2858 ( 701 PWs) bands (ev): -4.5221 -4.5162 3.9285 3.9304 6.0600 6.0755 6.1367 6.1426 8.4074 8.4271 9.3841 9.3942 10.7446 10.7935 11.3782 11.3820 11.7046 11.7859 17.9451 17.9563 23.0277 23.0461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.8165 ( 703 PWs) bands (ev): -4.2870 -4.2770 3.9318 3.9373 6.1066 6.1214 6.3627 6.3826 8.4326 8.4606 9.3441 9.4004 10.1916 10.2294 10.7434 10.7995 11.4482 11.5527 18.3699 18.3842 22.8949 22.9170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.6940 ( 703 PWs) bands (ev): -4.1521 -4.1365 4.1592 4.1701 5.9699 5.9887 6.4572 6.4780 8.3082 8.3705 9.1633 9.2710 9.7738 9.8283 10.5827 10.6837 11.3305 11.4456 19.0096 19.0211 22.8331 22.8627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 711 PWs) bands (ev): -4.1683 -4.1500 4.4901 4.5072 5.5805 5.6026 6.3342 6.3595 8.2383 8.3322 9.0750 9.1680 9.9789 10.0099 10.4997 10.6361 11.5432 11.6426 19.6170 19.6284 22.4354 22.4702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -4.3221 -4.3057 4.5606 4.5801 5.3019 5.3130 6.0943 6.1173 8.6669 8.7739 9.0323 9.1290 10.0293 10.0943 10.8482 10.9273 11.9933 12.0742 19.9855 19.9947 21.5184 21.5471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9590 0.0653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.3266 ( 706 PWs) bands (ev): -4.5523 -4.5413 4.2700 4.2797 5.4840 5.4960 5.8621 5.8776 8.9064 8.9652 9.2567 9.3110 9.9872 10.0408 11.6796 11.7230 12.3931 12.4556 19.3563 19.3681 21.3387 21.3491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -4.5241 -4.5165 4.0935 4.1006 5.5986 5.6091 5.7603 5.7653 9.1146 9.1956 9.2770 9.2969 9.6819 9.7299 12.2185 12.2498 12.3191 12.3226 19.4229 19.4318 20.8150 20.8156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.2858 ( 707 PWs) bands (ev): -4.5791 -4.5715 4.1224 4.1300 5.5818 5.5830 5.7428 5.7532 9.1002 9.1150 9.2693 9.3003 9.8269 9.8782 12.1112 12.1266 12.5361 12.5654 19.2959 19.3076 20.9199 20.9253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.4082 ( 706 PWs) bands (ev): -4.5523 -4.5413 4.2700 4.2797 5.4840 5.4960 5.8621 5.8776 8.9064 8.9652 9.2567 9.3110 9.9872 10.0408 11.6796 11.7230 12.3931 12.4556 19.3563 19.3681 21.3387 21.3491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -4.4428 -4.4308 4.1826 4.1910 5.6838 5.6985 6.1064 6.1267 8.6482 8.7011 9.2826 9.3411 10.1364 10.1802 11.1480 11.2082 11.9860 12.0779 18.9218 18.9353 22.3913 22.4151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 703 PWs) bands (ev): -4.2870 -4.2770 3.9318 3.9373 6.1066 6.1214 6.3627 6.3826 8.4326 8.4606 9.3441 9.4004 10.1916 10.2294 10.7434 10.7995 11.4482 11.5527 18.3699 18.3842 22.8949 22.9170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.4491 ( 710 PWs) bands (ev): -4.1517 -4.1437 3.8004 3.8045 6.4406 6.4553 6.4735 6.4830 8.3535 8.3759 9.4096 9.4513 9.9795 10.0555 10.7257 10.7357 10.8854 10.9769 18.1556 18.1646 22.8021 22.8181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6027 0.0018 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.3266 ( 710 PWs) bands (ev): -4.1013 -4.0899 3.8884 3.8949 6.3420 6.3576 6.5886 6.5998 8.3324 8.3477 9.2741 9.3738 9.8447 9.8860 10.4388 10.4703 11.0177 11.1339 18.4232 18.4363 22.8726 22.8923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1000-0.6351-0.2041 ( 703 PWs) bands (ev): -4.1521 -4.1365 4.1592 4.1701 5.9699 5.9887 6.4572 6.4780 8.3082 8.3705 9.1633 9.2710 9.7738 9.8283 10.5827 10.6837 11.3305 11.4456 19.0096 19.0211 22.8331 22.8627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 703 PWs) bands (ev): -4.2719 -4.2557 4.4185 4.4336 5.4947 5.5125 6.1625 6.1826 8.5564 8.6614 9.1657 9.2643 9.7578 9.8077 11.0248 11.1314 11.7224 11.8276 19.6873 19.6975 21.8066 21.8373 occupation numbers 1.0000 1.0000 1.0000 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 = 0.1000-0.6351 0.0408 ( 704 PWs) bands (ev): -4.4107 -4.3980 4.2967 4.3099 5.4536 5.4653 5.9011 5.9147 8.9242 9.0482 9.1906 9.2821 9.6708 9.7441 11.6488 11.7305 12.0965 12.1761 20.0560 20.0627 20.6931 20.7086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 698 PWs) bands (ev): -4.7009 -4.6930 4.1529 4.1549 5.6920 5.7128 5.8854 5.8889 8.6858 8.7211 9.3252 9.3265 10.5527 10.5688 11.9569 11.9575 12.2759 12.3453 18.3588 18.3709 22.3638 22.3785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 708 PWs) bands (ev): -4.9075 -4.9004 4.2978 4.3016 5.5278 5.5408 5.7466 5.7641 8.7440 8.7853 9.2700 9.2797 11.0145 11.0289 11.9414 11.9625 12.8702 12.9254 18.1761 18.1919 22.4754 22.4840 occupation numbers 1.0000 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 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 702 PWs) bands (ev): -4.9859 -4.9783 4.4137 4.4177 5.4287 5.4311 5.6785 5.6976 8.7786 8.8302 9.2455 9.2629 11.3056 11.3277 11.7339 11.7620 13.1362 13.1796 18.1786 18.1945 22.6038 22.6075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3464-0.8573 ( 706 PWs) bands (ev): -4.4428 -4.4308 4.1826 4.1910 5.6838 5.6985 6.1064 6.1267 8.6482 8.7011 9.2826 9.3411 10.1364 10.1802 11.1480 11.2082 11.9860 12.0779 18.9218 18.9353 22.3913 22.4151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 708 PWs) bands (ev): -4.2323 -4.2154 4.3913 4.4074 5.5703 5.5799 6.3470 6.3719 8.5024 8.5766 9.0427 9.1555 9.9847 10.0308 10.5047 10.5858 11.6956 11.8030 19.5408 19.5494 22.5467 22.5812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -4.1516 -4.1328 4.5348 4.5552 5.5126 5.5259 6.4548 6.4793 8.2754 8.3568 9.0322 9.1512 9.8057 9.8359 10.4585 10.5647 11.5294 11.6460 19.7656 19.7736 22.6639 22.7012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 704 PWs) bands (ev): -4.4230 -4.4106 4.2462 4.2550 5.5751 5.5953 5.9474 5.9566 8.8337 8.9273 9.2776 9.3160 9.7353 9.7686 11.7639 11.8216 11.8883 11.8985 19.3928 19.3939 21.4604 21.4797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -4.5523 -4.5413 4.2700 4.2797 5.4840 5.4960 5.8621 5.8776 8.9064 8.9652 9.2567 9.3110 9.9872 10.0408 11.6796 11.7230 12.3931 12.4556 19.3563 19.3681 21.3387 21.3491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 697 PWs) bands (ev): -4.6099 -4.5979 4.4270 4.4399 5.3433 5.3467 5.8286 5.8496 8.8635 8.9134 9.2295 9.2824 10.3178 10.3751 11.3573 11.3837 12.6523 12.6987 19.4611 19.4744 21.4423 21.4485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 705 PWs) bands (ev): -4.5693 -4.5567 4.3984 4.4108 5.3907 5.3978 5.9371 5.9603 8.7660 8.8204 9.2376 9.2938 10.4524 10.5070 11.0757 11.1074 12.4749 12.5426 19.3062 19.3200 21.9540 21.9685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -4.4428 -4.4308 4.1826 4.1910 5.6838 5.6985 6.1064 6.1267 8.6482 8.7011 9.2826 9.3411 10.1364 10.1802 11.1480 11.2082 11.9860 12.0779 18.9218 18.9353 22.3913 22.4151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -4.2814 -4.2687 4.0744 4.0813 5.9817 6.0058 6.2155 6.2273 8.4939 8.5562 9.3217 9.3677 9.8313 9.8474 11.2633 11.2653 11.3685 11.4292 18.7466 18.7528 22.5564 22.5837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 703 PWs) bands (ev): -4.1521 -4.1365 4.1592 4.1701 5.9699 5.9887 6.4572 6.4780 8.3082 8.3705 9.1633 9.2710 9.7738 9.8283 10.5827 10.6837 11.3305 11.4456 19.0096 19.0211 22.8331 22.8627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 712 PWs) bands (ev): -4.1047 -4.0862 4.3713 4.3877 5.7756 5.7874 6.5954 6.6141 8.2462 8.2684 8.9567 9.0843 9.7523 9.7691 10.3716 10.4244 11.3829 11.5016 19.4632 19.4722 23.1724 23.2023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -4.1516 -4.1328 4.5348 4.5552 5.5126 5.5259 6.4548 6.4793 8.2754 8.3568 9.0322 9.1512 9.8057 9.8359 10.4585 10.5647 11.5294 11.6460 19.7656 19.7736 22.6639 22.7012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 703 PWs) bands (ev): -4.2719 -4.2557 4.4185 4.4336 5.4947 5.5125 6.1625 6.1826 8.5564 8.6614 9.1657 9.2643 9.7578 9.8077 11.0248 11.1314 11.7224 11.8276 19.6873 19.6976 21.8066 21.8373 occupation numbers 1.0000 1.0000 1.0000 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 0.0816 ( 699 PWs) bands (ev): -4.3875 -4.3733 4.4067 4.4222 5.3916 5.4037 5.9245 5.9412 8.8674 8.9870 9.0883 9.1548 9.8314 9.9010 11.3855 11.4414 12.1476 12.1895 20.1019 20.1133 20.8335 20.8569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 704 PWs) bands (ev): -4.4107 -4.3980 4.2967 4.3099 5.4536 5.4653 5.9011 5.9147 8.9242 9.0482 9.1906 9.2821 9.6708 9.7441 11.6488 11.7304 12.0965 12.1761 20.0560 20.0627 20.6931 20.7086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -4.3221 -4.3057 4.5606 4.5801 5.3019 5.3130 6.0943 6.1173 8.6669 8.7739 9.0323 9.1290 10.0293 10.0943 10.8482 10.9273 11.9933 12.0742 19.9855 19.9947 21.5184 21.5471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9590 0.0653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 708 PWs) bands (ev): -4.2323 -4.2154 4.3913 4.4074 5.5703 5.5799 6.3470 6.3719 8.5024 8.5766 9.0427 9.1555 9.9847 10.0308 10.5047 10.5858 11.6956 11.8030 19.5408 19.5495 22.5467 22.5811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 703 PWs) bands (ev): -4.1521 -4.1365 4.1592 4.1701 5.9699 5.9887 6.4572 6.4780 8.3082 8.3705 9.1633 9.2710 9.7738 9.8283 10.5827 10.6837 11.3305 11.4456 19.0096 19.0211 22.8331 22.8627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 710 PWs) bands (ev): -4.1196 -4.1049 4.0693 4.0785 6.2308 6.2611 6.3820 6.3992 8.1682 8.2399 9.2533 9.3274 9.7737 9.8215 10.7813 10.9155 11.0337 11.0917 18.7680 18.7721 22.7792 22.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.1425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.0408 ( 703 PWs) bands (ev): -4.2133 -4.1962 4.4130 4.4267 5.6459 5.6728 6.1650 6.1846 8.3485 8.4498 9.1280 9.2011 9.9339 9.9406 10.8743 10.9806 11.5879 11.6394 19.4783 19.4858 22.1076 22.1394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7749 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.1633 ( 703 PWs) bands (ev): -4.2719 -4.2557 4.4185 4.4336 5.4947 5.5125 6.1625 6.1826 8.5564 8.6614 9.1657 9.2643 9.7578 9.8077 11.0248 11.1314 11.7224 11.8276 19.6873 19.6976 21.8066 21.8373 occupation numbers 1.0000 1.0000 1.0000 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 = 0.3000-0.6351 0.2858 ( 707 PWs) bands (ev): -4.3221 -4.3057 4.5606 4.5801 5.3019 5.3130 6.0943 6.1173 8.6669 8.7739 9.0323 9.1290 10.0293 10.0943 10.8482 10.9273 11.9933 12.0742 19.9855 19.9947 21.5184 21.5471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9590 0.0653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.4082 ( 704 PWs) bands (ev): -4.3421 -4.3253 4.6904 4.7121 5.1924 5.2035 6.0179 6.0412 8.6946 8.8085 8.9481 9.0255 10.3987 10.4432 10.5810 10.6618 12.1279 12.1797 20.0495 20.0635 21.4152 21.4418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.6351-0.3266 ( 711 PWs) bands (ev): -4.1683 -4.1500 4.4901 4.5072 5.5805 5.6026 6.3342 6.3595 8.2383 8.3322 9.0750 9.1680 9.9789 10.0099 10.4997 10.6361 11.5432 11.6426 19.6170 19.6284 22.4354 22.4702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -4.1516 -4.1328 4.5348 4.5552 5.5126 5.5259 6.4548 6.4793 8.2754 8.3568 9.0322 9.1512 9.8057 9.8359 10.4585 10.5647 11.5294 11.6460 19.7656 19.7736 22.6639 22.7012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.8911 ev ! total energy = -96.58224284 Ry Harris-Foulkes estimate = -96.58224276 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -9.54046480 Ry hartree contribution = 19.94578353 Ry xc contribution = -38.24869152 Ry ewald contribution = -68.73880903 Ry smearing contrib. (-TS) = -0.00006101 Ry convergence has been achieved in 11 iterations Writing output data file CoN.save init_run : 5.81s CPU 22.63s WALL ( 1 calls) electrons : 45.61s CPU 49.18s WALL ( 1 calls) Called by init_run: wfcinit : 1.66s CPU 4.54s WALL ( 1 calls) potinit : 0.41s CPU 2.33s WALL ( 1 calls) Called by electrons: c_bands : 37.39s CPU 38.28s WALL ( 11 calls) sum_band : 6.81s CPU 7.62s WALL ( 11 calls) v_of_rho : 0.16s CPU 1.17s WALL ( 12 calls) v_h : 0.00s CPU 0.18s WALL ( 12 calls) v_xc : 0.16s CPU 0.62s WALL ( 12 calls) newd : 0.58s CPU 1.08s WALL ( 12 calls) mix_rho : 0.34s CPU 1.52s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.12s WALL ( 2668 calls) cegterg : 35.76s CPU 35.91s WALL ( 1276 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.65s WALL ( 1276 calls) addusdens : 0.17s CPU 0.20s WALL ( 11 calls) Called by *egterg: h_psi : 22.22s CPU 24.00s WALL ( 3862 calls) s_psi : 1.04s CPU 1.58s WALL ( 3862 calls) g_psi : 0.01s CPU 0.07s WALL ( 2470 calls) cdiaghg : 5.55s CPU 6.38s WALL ( 3746 calls) cegterg:over : 2.95s CPU 2.28s WALL ( 2470 calls) cegterg:upda : 0.05s CPU 0.11s WALL ( 2470 calls) cegterg:last : 0.03s CPU 0.06s WALL ( 1276 calls) Called by h_psi: h_psi:vloc : 18.82s CPU 20.08s WALL ( 3862 calls) h_psi:vnl : 3.39s CPU 3.56s WALL ( 3862 calls) add_vuspsi : 0.31s CPU 1.10s WALL ( 3862 calls) General routines calbec : 4.32s CPU 3.01s WALL ( 5138 calls) fft : 0.53s CPU 1.20s WALL ( 356 calls) ffts : 0.12s CPU 0.14s WALL ( 92 calls) fftw : 22.57s CPU 23.91s WALL ( 323784 calls) interpolate : 0.30s CPU 0.34s WALL ( 92 calls) Parallel routines fft_scatter : 16.34s CPU 17.71s WALL ( 324232 calls) PWSCF : 0m59.24s CPU 1m49.44s WALL This run was terminated on: 6:38:18 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=