Program PWSCF v.5.1.1 starts on 28Aug2015 at 0: 2:55 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 14 9 3 256 126 24 Max 15 10 4 262 133 27 Sum 703 439 151 12387 6231 1243 bravais-lattice index = 14 lattice parameter (alat) = 5.6977 a.u. unit-cell volume = 130.7941 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 5.697719 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 F read from file: /home/autes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Cu 11.00 63.54600 Cu( 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: 12387 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 0.02 Mb ( 38, 26) NL pseudopotentials 0.01 Mb ( 19, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 257) G-vector shells 0.00 Mb ( 118) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 38, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 17.99977, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 53.7 secs per-process dynamical memory: 24.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.17E-04, avg # of iterations = 1.0 total cpu time spent up to now is 66.9 secs total energy = -171.28467463 Ry Harris-Foulkes estimate = -171.33677518 Ry estimated scf accuracy < 0.12728738 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.07E-04, avg # of iterations = 1.9 total cpu time spent up to now is 71.9 secs total energy = -171.30001953 Ry Harris-Foulkes estimate = -171.30299846 Ry estimated scf accuracy < 0.00847020 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.71E-05, avg # of iterations = 2.0 total cpu time spent up to now is 76.7 secs total energy = -171.30161372 Ry Harris-Foulkes estimate = -171.30201142 Ry estimated scf accuracy < 0.00260625 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 1.1 total cpu time spent up to now is 80.7 secs total energy = -171.30188084 Ry Harris-Foulkes estimate = -171.30181255 Ry estimated scf accuracy < 0.00064739 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-06, avg # of iterations = 1.1 total cpu time spent up to now is 84.8 secs total energy = -171.30190411 Ry Harris-Foulkes estimate = -171.30190779 Ry estimated scf accuracy < 0.00001155 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.42E-08, avg # of iterations = 3.0 total cpu time spent up to now is 91.1 secs total energy = -171.30190885 Ry Harris-Foulkes estimate = -171.30191166 Ry estimated scf accuracy < 0.00001025 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 95.0 secs total energy = -171.30190931 Ry Harris-Foulkes estimate = -171.30190968 Ry estimated scf accuracy < 0.00000086 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.79E-09, avg # of iterations = 2.0 total cpu time spent up to now is 99.8 secs total energy = -171.30190951 Ry Harris-Foulkes estimate = -171.30190952 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-10, avg # of iterations = 2.0 total cpu time spent up to now is 104.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): -15.9284 -15.9284 2.6306 2.6306 2.6648 2.6648 2.6648 2.6648 9.3941 9.3941 9.6046 9.6046 9.6046 9.6046 11.3712 11.3712 11.3712 11.3712 11.4966 11.4966 26.2135 26.2135 26.4833 26.4833 26.4833 26.4833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8123 0.8123 0.8123 0.8123 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1225 ( 785 PWs) bands (ev): -15.8888 -15.8888 2.4469 2.4469 2.6591 2.6591 2.6786 2.6832 9.5548 9.5788 9.5788 9.6141 9.8342 9.8342 11.2771 11.2771 11.3127 11.3745 11.4522 11.4522 25.1239 25.1239 26.3820 26.3820 26.5509 26.5512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9969 0.7726 0.0112 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 794 PWs) bands (ev): -15.7841 -15.7841 2.0079 2.0079 2.6986 2.6986 2.7178 2.7256 9.5105 9.5428 9.5428 9.6110 10.4956 10.4956 11.1959 11.3002 11.3339 11.3339 11.4707 11.4707 22.7564 22.7564 26.4190 26.4190 26.5801 26.5832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9853 0.9853 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3674 ( 775 PWs) bands (ev): -15.6530 -15.6530 1.5938 1.5938 2.7437 2.7437 2.7634 2.7714 9.5385 9.5530 9.5530 9.6539 10.1761 10.1761 11.0135 11.1326 11.1797 11.1797 12.9038 12.9038 20.4402 20.4402 26.2095 26.2095 26.3400 26.3471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 778 PWs) bands (ev): -15.5458 -15.5458 1.3305 1.3305 2.7758 2.7758 2.7973 2.8024 9.5778 9.5778 9.6541 9.7452 9.8357 9.8357 10.8152 10.9084 10.9835 10.9835 14.6242 14.6242 18.4280 18.4280 25.9011 25.9011 26.0084 26.0142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 778 PWs) bands (ev): -15.5046 -15.5046 1.2435 1.2435 2.7871 2.7871 2.8111 2.8111 9.5187 9.5187 9.7688 9.7688 9.7914 9.7914 10.7528 10.7528 10.8848 10.8848 15.9673 15.9673 17.0276 17.0276 25.7661 25.7661 25.8681 25.8681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -15.8888 -15.8888 2.4469 2.4469 2.6591 2.6591 2.6786 2.6832 9.5548 9.5788 9.5788 9.6141 9.8342 9.8342 11.2771 11.2771 11.3127 11.3745 11.4522 11.4522 25.1239 25.1239 26.3820 26.3820 26.5509 26.5512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9969 0.7726 0.0112 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.0816 ( 781 PWs) bands (ev): -15.8757 -15.8757 2.4028 2.4028 2.6562 2.6562 2.6775 2.6775 9.5004 9.5004 9.6427 9.6427 9.9893 9.9893 11.2646 11.2646 11.3173 11.3173 11.4178 11.4178 25.5750 25.5750 26.0090 26.0090 26.1456 26.1456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9956 0.9956 0.1241 0.1241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.2041 ( 791 PWs) bands (ev): -15.7932 -15.7926 2.0738 2.0756 2.6806 2.6824 2.7007 2.7069 9.3998 9.4208 9.6503 9.6771 10.6562 10.6628 11.1319 11.1343 11.2380 11.2543 11.4152 11.4716 23.7179 23.7261 25.8609 25.8726 26.1786 26.2123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1464 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.3266 ( 784 PWs) bands (ev): -15.6717 -15.6701 1.7029 1.7031 2.7053 2.7113 2.7388 2.7441 9.3666 9.4015 9.6698 9.7123 10.3304 10.3679 10.9899 11.0670 11.1531 11.2070 12.6158 12.6295 21.3986 21.3990 25.6331 25.6681 25.7930 25.8044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.4491 ( 783 PWs) bands (ev): -15.5573 -15.5548 1.4417 1.4443 2.7083 2.7169 2.7786 2.7804 9.4199 9.4780 9.6984 9.7444 9.9032 9.9082 10.8096 10.8696 10.9786 11.0458 14.3077 14.3216 19.2879 19.2899 25.0779 25.0963 25.6821 25.6848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -15.4945 -15.4913 1.3301 1.3350 2.6953 2.7028 2.8039 2.8055 9.3911 9.5074 9.6776 9.7234 9.7872 9.8117 10.6989 10.7384 10.8543 10.8789 16.0251 16.0387 17.4627 17.4674 24.6627 24.6797 25.7148 25.7163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 788 PWs) bands (ev): -15.5082 -15.5050 1.3587 1.3641 2.6799 2.6848 2.8072 2.8120 9.4445 9.5273 9.6692 9.7123 9.7547 9.8356 10.6954 10.7065 10.9256 10.9612 15.5059 15.5228 18.0110 18.0131 24.4403 24.4604 26.0105 26.0155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 790 PWs) bands (ev): -15.5928 -15.5902 1.5263 1.5302 2.6691 2.6718 2.7873 2.7942 9.4458 9.4999 9.6696 9.7147 9.9973 10.0085 10.8109 10.8323 11.1185 11.1702 13.7713 13.7903 19.9516 19.9522 24.4123 24.4395 26.6052 26.6112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 792 PWs) bands (ev): -15.7150 -15.7135 1.8303 1.8311 2.6618 2.6637 2.7475 2.7550 9.4093 9.4741 9.6056 9.6785 10.4720 10.5077 10.9312 10.9648 11.2830 11.3395 12.1819 12.2000 22.1419 22.1508 24.5950 24.6399 27.2230 27.2233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9781 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): -15.8278 -15.8272 2.1967 2.1986 2.6597 2.6619 2.7024 2.7091 9.4681 9.5207 9.5867 9.6466 10.4098 10.4214 11.0511 11.1391 11.3018 11.3763 11.4227 11.4555 24.1720 24.2149 25.2493 25.3289 27.0580 27.0624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.7491 0.0897 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 794 PWs) bands (ev): -15.7841 -15.7841 2.0079 2.0079 2.6986 2.6986 2.7178 2.7256 9.5105 9.5428 9.5428 9.6110 10.4956 10.4956 11.1959 11.3002 11.3339 11.3339 11.4707 11.4707 22.7564 22.7564 26.4190 26.4190 26.5801 26.5832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9853 0.9853 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0408 ( 791 PWs) bands (ev): -15.7932 -15.7926 2.0738 2.0756 2.6806 2.6824 2.7007 2.7069 9.3998 9.4208 9.6503 9.6771 10.6562 10.6628 11.1319 11.1343 11.2380 11.2543 11.4152 11.4716 23.7179 23.7261 25.8609 25.8726 26.1786 26.2123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1464 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 785 PWs) bands (ev): -15.7373 -15.7373 1.9121 1.9121 2.6965 2.6965 2.7171 2.7171 9.2515 9.2515 9.7345 9.7345 10.9815 10.9815 11.0882 11.0882 11.1750 11.1750 11.5088 11.5088 24.2589 24.2589 25.4950 25.4950 25.6307 25.6307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2858 ( 787 PWs) bands (ev): -15.6388 -15.6373 1.6699 1.6708 2.7045 2.7111 2.7436 2.7462 9.1460 9.1660 9.7742 9.7887 10.5181 10.6123 10.8741 10.9370 11.0160 11.1021 12.7243 12.7431 22.6583 22.6664 24.3807 24.3932 25.4442 25.4475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 791 PWs) bands (ev): -15.5345 -15.5310 1.5206 1.5215 2.6366 2.6508 2.7833 2.7833 9.1463 9.1972 9.7862 9.8070 9.9895 10.0332 10.7212 10.7610 10.8854 10.9874 14.3273 14.3476 20.5797 20.5826 23.5944 23.5950 25.4307 25.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 782 PWs) bands (ev): -15.4645 -15.4593 1.5038 1.5083 2.5134 2.5292 2.8144 2.8169 9.1161 9.2400 9.6574 9.6817 9.8166 9.8448 10.6055 10.6731 10.7929 10.8259 16.0812 16.0963 18.6869 18.6987 23.0008 23.0016 25.5182 25.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -15.4560 -15.4502 1.5615 1.5703 2.4120 2.4239 2.8284 2.8336 9.1149 9.2684 9.5763 9.6972 9.8120 9.8229 10.4852 10.6058 10.8329 10.9024 16.9034 16.9236 17.9074 17.9171 22.4954 22.4999 25.8047 25.8116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 783 PWs) bands (ev): -15.5123 -15.5071 1.6140 1.6236 2.4266 2.4332 2.8205 2.8277 9.3595 9.4109 9.5888 9.5976 9.8221 9.9238 10.5131 10.5754 11.0230 11.0997 15.1558 15.1841 19.8466 19.8472 22.1433 22.1566 26.3718 26.3813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -15.6113 -15.6078 1.6849 1.6903 2.5428 2.5466 2.7903 2.7982 9.3603 9.4306 9.6831 9.7196 10.1279 10.1721 10.6592 10.6899 11.1918 11.2626 13.5053 13.5337 21.7332 21.7766 22.3012 22.3726 27.1120 27.1195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2041 ( 792 PWs) bands (ev): -15.7150 -15.7135 1.8303 1.8311 2.6618 2.6637 2.7475 2.7550 9.4093 9.4741 9.6056 9.6785 10.4720 10.5077 10.9312 10.9648 11.2830 11.3395 12.1819 12.2000 22.1419 22.1508 24.5950 24.6399 27.2230 27.2233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9781 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): -15.6530 -15.6530 1.5938 1.5938 2.7437 2.7437 2.7634 2.7714 9.5385 9.5530 9.5530 9.6539 10.1761 10.1761 11.0135 11.1326 11.1797 11.1797 12.9038 12.9038 20.4402 20.4402 26.2095 26.2095 26.3400 26.3471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.0000 ( 784 PWs) bands (ev): -15.6717 -15.6701 1.7029 1.7031 2.7053 2.7113 2.7388 2.7441 9.3666 9.4015 9.6698 9.7123 10.3304 10.3679 10.9899 11.0670 11.1531 11.2070 12.6158 12.6295 21.3986 21.3990 25.6331 25.6681 25.7930 25.8044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.1225 ( 787 PWs) bands (ev): -15.6388 -15.6373 1.6699 1.6708 2.7045 2.7111 2.7436 2.7462 9.1460 9.1660 9.7742 9.7887 10.5181 10.6123 10.8741 10.9370 11.0160 11.1021 12.7243 12.7431 22.6583 22.6664 24.3807 24.3932 25.4442 25.4475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.2449 ( 801 PWs) bands (ev): -15.5667 -15.5667 1.5131 1.5131 2.7579 2.7579 2.7770 2.7770 8.9800 8.9800 9.8461 9.8461 10.5545 10.5545 10.7633 10.7633 10.8402 10.8402 13.3852 13.3852 22.8878 22.8878 23.8041 23.8041 25.2686 25.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -15.4854 -15.4828 1.4236 1.4236 2.7295 2.7399 2.8033 2.8034 8.9171 8.9447 9.8681 9.8728 10.0703 10.1592 10.5664 10.6249 10.7207 10.8050 14.6001 14.6164 21.6506 21.6810 22.6758 22.7132 25.3212 25.3229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.7348 ( 773 PWs) bands (ev): -15.4250 -15.4198 1.4980 1.4987 2.5447 2.5651 2.8306 2.8329 8.8740 8.9587 9.6619 9.7096 9.8659 9.9051 10.4794 10.5624 10.6857 10.7282 16.1131 16.1281 20.1939 20.1952 21.7759 21.8042 25.3897 25.3916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 779 PWs) bands (ev): -15.4086 -15.4017 1.7251 1.7257 2.2441 2.2696 2.8449 2.8496 8.8034 8.9373 9.6167 9.7234 9.7767 9.8290 10.3717 10.5780 10.6929 10.7840 17.5105 17.5165 18.9253 18.9628 20.9969 21.0119 25.5620 25.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.4899 ( 780 PWs) bands (ev): -15.4421 -15.4352 1.8422 1.8506 2.1173 2.1327 2.8416 2.8481 8.9836 9.1406 9.4986 9.6226 9.8969 9.9026 10.3341 10.4966 10.8649 10.9552 16.7530 16.7748 19.5937 19.6001 20.6811 20.6887 25.9062 25.9150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 783 PWs) bands (ev): -15.5123 -15.5071 1.6140 1.6236 2.4266 2.4332 2.8205 2.8277 9.3595 9.4109 9.5888 9.5976 9.8221 9.9238 10.5131 10.5754 11.0230 11.0997 15.1558 15.1841 19.8466 19.8472 22.1433 22.1566 26.3718 26.3813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 790 PWs) bands (ev): -15.5928 -15.5902 1.5263 1.5302 2.6691 2.6718 2.7873 2.7942 9.4458 9.4999 9.6696 9.7147 9.9973 10.0085 10.8109 10.8323 11.1185 11.1702 13.7713 13.7903 19.9516 19.9522 24.4123 24.4395 26.6052 26.6112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 778 PWs) bands (ev): -15.5458 -15.5458 1.3305 1.3305 2.7758 2.7758 2.7973 2.8024 9.5778 9.5778 9.6541 9.7452 9.8357 9.8357 10.8152 10.9084 10.9835 10.9835 14.6242 14.6242 18.4280 18.4280 25.9011 25.9011 26.0084 26.0142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 783 PWs) bands (ev): -15.5573 -15.5548 1.4417 1.4443 2.7083 2.7169 2.7786 2.7804 9.4199 9.4780 9.6984 9.7444 9.9032 9.9082 10.8096 10.8696 10.9786 11.0458 14.3077 14.3216 19.2879 19.2899 25.0779 25.0963 25.6821 25.6848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 791 PWs) bands (ev): -15.5345 -15.5310 1.5206 1.5215 2.6366 2.6508 2.7833 2.7833 9.1463 9.1972 9.7862 9.8070 9.9895 10.0332 10.7212 10.7610 10.8854 10.9874 14.3273 14.3476 20.5797 20.5826 23.5944 23.5950 25.4307 25.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -15.4854 -15.4828 1.4236 1.4236 2.7295 2.7399 2.8033 2.8034 8.9171 8.9447 9.8681 9.8728 10.0703 10.1592 10.5664 10.6249 10.7207 10.8050 14.6001 14.6164 21.6506 21.6810 22.6758 22.7132 25.3212 25.3229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 781 PWs) bands (ev): -15.4292 -15.4292 1.3100 1.3100 2.8175 2.8175 2.8355 2.8355 8.8314 8.8314 9.9163 9.9163 10.0422 10.0422 10.4669 10.4669 10.5589 10.5589 15.2433 15.2433 21.0354 21.0354 23.0381 23.0381 25.2728 25.2728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.7757 ( 772 PWs) bands (ev): -15.3912 -15.3880 1.3350 1.3352 2.7492 2.7621 2.8461 2.8472 8.7984 8.8384 9.6667 9.7657 9.9249 9.9743 10.3468 10.4382 10.5448 10.5655 16.1749 16.1855 20.3554 20.3590 22.2225 22.2483 25.3507 25.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 774 PWs) bands (ev): -15.3836 -15.3778 1.5209 1.5209 2.4993 2.5229 2.8516 2.8549 8.7239 8.8211 9.6135 9.6582 9.8378 9.8825 10.3418 10.5233 10.5930 10.6430 17.0737 17.0774 20.1832 20.1863 20.7726 20.8237 25.4172 25.4194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.5307 ( 779 PWs) bands (ev): -15.4086 -15.4017 1.7251 1.7257 2.2441 2.2696 2.8449 2.8496 8.8034 8.9373 9.6167 9.7234 9.7767 9.8290 10.3717 10.5780 10.6929 10.7840 17.5105 17.5165 18.9253 18.9628 20.9969 21.0119 25.5620 25.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 775 PWs) bands (ev): -15.4560 -15.4502 1.5615 1.5703 2.4120 2.4239 2.8284 2.8336 9.1149 9.2684 9.5763 9.6972 9.8120 9.8229 10.4852 10.6058 10.8329 10.9024 16.9034 16.9236 17.9074 17.9171 22.4954 22.4999 25.8047 25.8116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 788 PWs) bands (ev): -15.5082 -15.5050 1.3587 1.3641 2.6799 2.6848 2.8072 2.8120 9.4445 9.5273 9.6692 9.7123 9.7547 9.8356 10.6954 10.7065 10.9256 10.9612 15.5059 15.5228 18.0110 18.0131 24.4403 24.4604 26.0105 26.0155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 778 PWs) bands (ev): -15.5046 -15.5046 1.2435 1.2435 2.7871 2.7871 2.8111 2.8111 9.5187 9.5187 9.7688 9.7688 9.7914 9.7914 10.7528 10.7528 10.8848 10.8848 15.9673 15.9673 17.0276 17.0276 25.7661 25.7661 25.8681 25.8681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -15.4945 -15.4913 1.3301 1.3350 2.6953 2.7028 2.8039 2.8055 9.3911 9.5074 9.6776 9.7234 9.7872 9.8117 10.6989 10.7384 10.8543 10.8789 16.0251 16.0387 17.4627 17.4674 24.6627 24.6797 25.7148 25.7163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 782 PWs) bands (ev): -15.4645 -15.4593 1.5038 1.5083 2.5134 2.5292 2.8144 2.8169 9.1161 9.2400 9.6574 9.6817 9.8166 9.8448 10.6055 10.6731 10.7929 10.8259 16.0812 16.0963 18.6869 18.6987 23.0008 23.0016 25.5182 25.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 773 PWs) bands (ev): -15.4250 -15.4198 1.4980 1.4987 2.5447 2.5651 2.8306 2.8329 8.8740 8.9587 9.6619 9.7096 9.8659 9.9051 10.4794 10.5624 10.6857 10.7282 16.1131 16.1281 20.1939 20.1952 21.7759 21.8042 25.3897 25.3916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 772 PWs) bands (ev): -15.3912 -15.3880 1.3350 1.3352 2.7492 2.7621 2.8461 2.8472 8.7984 8.8384 9.6667 9.7657 9.9249 9.9743 10.3468 10.4382 10.5448 10.5655 16.1749 16.1855 20.3554 20.3590 22.2225 22.2483 25.3507 25.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 790 PWs) bands (ev): -15.3769 -15.3769 1.2563 1.2563 2.8426 2.8426 2.8603 2.8603 8.8193 8.8193 9.7296 9.7296 9.9833 9.9833 10.3498 10.3498 10.4496 10.4496 16.2246 16.2246 20.0733 20.0733 22.8611 22.8611 25.3091 25.3091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.1225 ( 791 PWs) bands (ev): -15.7932 -15.7926 2.0738 2.0756 2.6806 2.6824 2.7007 2.7069 9.3998 9.4208 9.6503 9.6771 10.6562 10.6628 11.1319 11.1343 11.2380 11.2543 11.4152 11.4716 23.7179 23.7261 25.8609 25.8726 26.1786 26.2123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1464 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 783 PWs) bands (ev): -15.8278 -15.8272 2.1967 2.1986 2.6597 2.6619 2.7024 2.7091 9.4681 9.5207 9.5867 9.6466 10.4098 10.4214 11.0511 11.1391 11.3018 11.3763 11.4227 11.4555 24.1720 24.2149 25.2493 25.3289 27.0580 27.0624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.7491 0.0897 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.2449 ( 788 PWs) bands (ev): -15.7026 -15.7009 1.8249 1.8263 2.6574 2.6607 2.7393 2.7483 9.2990 9.3336 9.6919 9.7277 10.6189 10.7080 10.8389 10.8621 11.2230 11.2920 12.1932 12.2161 22.9536 22.9878 23.9319 24.0073 26.7577 26.8316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 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): -15.5899 -15.5866 1.6124 1.6165 2.6020 2.6092 2.7793 2.7899 9.2851 9.3336 9.7286 9.7590 10.0997 10.1440 10.7100 10.7471 11.0949 11.1806 13.6815 13.7070 21.0676 21.0710 23.2873 23.3235 26.2490 26.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.7348 ( 789 PWs) bands (ev): -15.4983 -15.4935 1.5032 1.5098 2.5411 2.5523 2.8040 2.8152 9.2952 9.3962 9.5715 9.6665 9.8263 9.8983 10.5849 10.6530 10.9127 11.0067 15.4038 15.4263 19.0469 19.0518 23.2192 23.2512 25.6549 25.7476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 782 PWs) bands (ev): -15.4631 -15.4578 1.4758 1.4834 2.5133 2.5258 2.8121 2.8233 9.1942 9.3431 9.5745 9.6825 9.8076 9.8212 10.5533 10.6666 10.7918 10.8900 17.1233 17.1511 17.2609 17.2619 23.2315 23.2659 25.4174 25.5128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -15.6717 -15.6701 1.7029 1.7031 2.7053 2.7113 2.7388 2.7441 9.3666 9.4015 9.6698 9.7123 10.3304 10.3679 10.9899 11.0670 11.1531 11.2070 12.6158 12.6295 21.3986 21.3990 25.6331 25.6681 25.7930 25.8044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0408 ( 792 PWs) bands (ev): -15.7150 -15.7135 1.8303 1.8311 2.6618 2.6637 2.7475 2.7550 9.4093 9.4741 9.6056 9.6785 10.4720 10.5077 10.9312 10.9648 11.2830 11.3395 12.1819 12.2000 22.1419 22.1508 24.5950 24.6399 27.2230 27.2233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9781 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): -15.7026 -15.7009 1.8249 1.8263 2.6574 2.6607 2.7393 2.7483 9.2990 9.3336 9.6919 9.7277 10.6189 10.7080 10.8389 10.8621 11.2230 11.2920 12.1932 12.2161 22.9536 22.9878 23.9319 24.0073 26.7577 26.8316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 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): -15.6388 -15.6373 1.6699 1.6708 2.7045 2.7111 2.7436 2.7462 9.1460 9.1660 9.7742 9.7887 10.5181 10.6123 10.8741 10.9370 11.0160 11.1021 12.7243 12.7431 22.6583 22.6664 24.3807 24.3932 25.4442 25.4475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.3266 ( 786 PWs) bands (ev): -15.5488 -15.5458 1.5413 1.5439 2.6630 2.6687 2.7767 2.7894 9.0659 9.0964 9.8008 9.8332 10.1706 10.2538 10.6298 10.6968 10.9276 11.0445 13.9162 13.9406 22.2293 22.2379 22.5033 22.5281 25.4044 25.5264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 783 PWs) bands (ev): -15.4668 -15.4617 1.5448 1.5496 2.5245 2.5377 2.8007 2.8154 9.0475 9.1108 9.5702 9.7204 9.8953 9.9762 10.4768 10.5706 10.8152 10.9531 15.4767 15.5004 20.4481 20.4527 22.1349 22.1579 24.8951 25.0067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 776 PWs) bands (ev): -15.4241 -15.4175 1.6648 1.6697 2.3289 2.3475 2.8155 2.8302 8.9330 9.0594 9.4793 9.6266 9.8285 9.8965 10.4178 10.5629 10.7320 10.8762 17.1182 17.1272 18.7636 18.7880 21.8507 21.8687 24.7103 24.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.5307 ( 776 PWs) bands (ev): -15.4370 -15.4303 1.7342 1.7424 2.2483 2.2624 2.8210 2.8350 9.0046 9.1449 9.4370 9.5696 9.8854 9.9172 10.3734 10.5143 10.8236 10.9499 16.8366 16.8557 19.1232 19.1361 21.4510 21.4599 25.0573 25.1492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.4082 ( 779 PWs) bands (ev): -15.5004 -15.4950 1.6449 1.6538 2.4097 2.4169 2.8106 2.8236 9.2598 9.3034 9.5119 9.6283 9.8928 9.9719 10.4681 10.5459 10.9817 11.0898 15.1869 15.2161 20.9050 20.9125 21.2677 21.2843 25.7289 25.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -15.5899 -15.5866 1.6124 1.6165 2.6020 2.6092 2.7793 2.7899 9.2851 9.3336 9.7286 9.7590 10.0997 10.1440 10.7100 10.7471 11.0949 11.1806 13.6815 13.7070 21.0676 21.0710 23.2873 23.3235 26.2490 26.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.2041 ( 783 PWs) bands (ev): -15.5573 -15.5548 1.4417 1.4443 2.7083 2.7169 2.7786 2.7804 9.4199 9.4780 9.6984 9.7444 9.9032 9.9082 10.8096 10.8696 10.9786 11.0458 14.3077 14.3216 19.2879 19.2899 25.0779 25.0963 25.6821 25.6848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 790 PWs) bands (ev): -15.5928 -15.5902 1.5263 1.5302 2.6691 2.6718 2.7873 2.7942 9.4458 9.4999 9.6696 9.7147 9.9973 10.0085 10.8109 10.8323 11.1185 11.1702 13.7713 13.7903 19.9516 19.9522 24.4123 24.4395 26.6052 26.6112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 784 PWs) bands (ev): -15.5899 -15.5866 1.6124 1.6165 2.6020 2.6092 2.7793 2.7899 9.2851 9.3336 9.7286 9.7590 10.0997 10.1440 10.7100 10.7471 11.0949 11.1806 13.6815 13.7070 21.0676 21.0710 23.2873 23.3235 26.2490 26.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.1633 ( 786 PWs) bands (ev): -15.5488 -15.5458 1.5413 1.5439 2.6630 2.6687 2.7767 2.7894 9.0659 9.0964 9.8008 9.8332 10.1706 10.2538 10.6298 10.6968 10.9276 11.0445 13.9162 13.9406 22.2293 22.2379 22.5033 22.5281 25.4044 25.5264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -15.4854 -15.4828 1.4236 1.4236 2.7295 2.7399 2.8033 2.8034 8.9171 8.9447 9.8681 9.8728 10.0703 10.1592 10.5664 10.6249 10.7207 10.8050 14.6001 14.6164 21.6506 21.6810 22.6758 22.7132 25.3212 25.3229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.8165 ( 775 PWs) bands (ev): -15.4255 -15.4213 1.4187 1.4209 2.6802 2.6883 2.8094 2.8239 8.8664 8.9048 9.6338 9.8119 9.9229 9.9980 10.4014 10.4801 10.6430 10.7821 15.7170 15.7355 20.9263 20.9475 22.0215 22.0452 24.5740 24.6636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.6940 ( 772 PWs) bands (ev): -15.3917 -15.3855 1.5750 1.5772 2.4675 2.4865 2.8143 2.8300 8.7785 8.8610 9.4458 9.6152 9.8687 9.9530 10.3337 10.4462 10.6477 10.8011 16.9919 17.0012 20.2194 20.2235 21.1304 21.1676 24.0902 24.1793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.5715 ( 773 PWs) bands (ev): -15.3964 -15.3890 1.8324 1.8403 2.1523 2.1829 2.8218 2.8369 8.7623 8.8841 9.4420 9.6138 9.8345 9.9230 10.3076 10.4773 10.7123 10.8602 17.7162 17.7254 19.6116 19.6532 20.4456 20.4615 24.3832 24.4690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.4491 ( 776 PWs) bands (ev): -15.4370 -15.4303 1.7342 1.7424 2.2483 2.2624 2.8210 2.8350 9.0046 9.1449 9.4370 9.5696 9.8854 9.9172 10.3734 10.5143 10.8236 10.9499 16.8366 16.8557 19.1232 19.1361 21.4510 21.4599 25.0573 25.1492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.3266 ( 789 PWs) bands (ev): -15.4983 -15.4935 1.5032 1.5098 2.5411 2.5523 2.8040 2.8152 9.2952 9.3962 9.5715 9.6665 9.8263 9.8983 10.5849 10.6530 10.9127 11.0067 15.4038 15.4263 19.0469 19.0518 23.2192 23.2512 25.6549 25.7476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -15.4945 -15.4913 1.3301 1.3350 2.6953 2.7028 2.8039 2.8055 9.3911 9.5074 9.6776 9.7234 9.7872 9.8117 10.6989 10.7384 10.8543 10.8789 16.0251 16.0387 17.4627 17.4674 24.6627 24.6797 25.7148 25.7163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 788 PWs) bands (ev): -15.5082 -15.5050 1.3587 1.3641 2.6799 2.6848 2.8072 2.8120 9.4445 9.5273 9.6692 9.7123 9.7547 9.8356 10.6954 10.7065 10.9256 10.9612 15.5059 15.5228 18.0110 18.0131 24.4403 24.4604 26.0105 26.0155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 789 PWs) bands (ev): -15.4983 -15.4935 1.5032 1.5098 2.5411 2.5523 2.8040 2.8152 9.2952 9.3962 9.5715 9.6665 9.8263 9.8983 10.5849 10.6530 10.9127 11.0067 15.4038 15.4263 19.0469 19.0518 23.2192 23.2512 25.6549 25.7476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 783 PWs) bands (ev): -15.4668 -15.4617 1.5448 1.5496 2.5245 2.5377 2.8007 2.8154 9.0475 9.1108 9.5702 9.7204 9.8953 9.9762 10.4768 10.5706 10.8152 10.9531 15.4767 15.5004 20.4481 20.4527 22.1349 22.1579 24.8951 25.0067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -15.4255 -15.4213 1.4187 1.4209 2.6802 2.6883 2.8094 2.8239 8.8664 8.9048 9.6338 9.8119 9.9229 9.9980 10.4014 10.4801 10.6430 10.7821 15.7170 15.7355 20.9263 20.9475 22.0215 22.0452 24.5740 24.6636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.4491 ( 772 PWs) bands (ev): -15.3912 -15.3880 1.3350 1.3352 2.7492 2.7621 2.8461 2.8472 8.7984 8.8384 9.6667 9.7657 9.9249 9.9743 10.3468 10.4382 10.5448 10.5655 16.1749 16.1855 20.3554 20.3590 22.2225 22.2483 25.3507 25.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.3266 ( 766 PWs) bands (ev): -15.3786 -15.3741 1.3953 1.3954 2.6920 2.7015 2.8220 2.8363 8.7768 8.8221 9.5036 9.6689 9.9238 9.9670 10.3389 10.3529 10.5456 10.6736 16.6859 16.6965 20.1354 20.1370 21.9550 21.9733 24.2983 24.3691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.2041 ( 772 PWs) bands (ev): -15.3917 -15.3855 1.5750 1.5772 2.4675 2.4865 2.8143 2.8300 8.7785 8.8610 9.4458 9.6152 9.8687 9.9530 10.3337 10.4462 10.6477 10.8011 16.9919 17.0012 20.2194 20.2235 21.1304 21.1676 24.0902 24.1793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.0816 ( 776 PWs) bands (ev): -15.4241 -15.4175 1.6648 1.6697 2.3289 2.3475 2.8155 2.8302 8.9330 9.0594 9.4793 9.6266 9.8285 9.8965 10.4178 10.5629 10.7320 10.8762 17.1182 17.1272 18.7636 18.7880 21.8507 21.8687 24.7103 24.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.0408 ( 782 PWs) bands (ev): -15.4631 -15.4578 1.4758 1.4834 2.5133 2.5258 2.8121 2.8233 9.1942 9.3431 9.5745 9.6825 9.8076 9.8212 10.5533 10.6666 10.7918 10.8900 17.1233 17.1511 17.2609 17.2619 23.2315 23.2659 25.4174 25.5128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 791 PWs) bands (ev): -15.5345 -15.5310 1.5206 1.5215 2.6366 2.6508 2.7833 2.7833 9.1463 9.1972 9.7862 9.8070 9.9895 10.0332 10.7212 10.7610 10.8854 10.9874 14.3273 14.3476 20.5797 20.5826 23.5944 23.5950 25.4307 25.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 784 PWs) bands (ev): -15.5899 -15.5866 1.6124 1.6165 2.6020 2.6092 2.7793 2.7899 9.2851 9.3336 9.7286 9.7590 10.0997 10.1440 10.7100 10.7471 11.0949 11.1806 13.6815 13.7070 21.0676 21.0710 23.2873 23.3235 26.2490 26.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 789 PWs) bands (ev): -15.6113 -15.6078 1.6849 1.6903 2.5428 2.5466 2.7903 2.7982 9.3603 9.4306 9.6831 9.7196 10.1279 10.1721 10.6592 10.6899 11.1918 11.2626 13.5053 13.5337 21.7332 21.7766 22.3012 22.3726 27.1120 27.1195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.8573 ( 783 PWs) bands (ev): -15.4668 -15.4617 1.5448 1.5496 2.5245 2.5377 2.8007 2.8154 9.0475 9.1108 9.5702 9.7204 9.8953 9.9762 10.4768 10.5706 10.8152 10.9531 15.4767 15.5004 20.4481 20.4527 22.1349 22.1579 24.8951 25.0067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 770 PWs) bands (ev): -15.4124 -15.4056 1.7079 1.7145 2.3221 2.3363 2.7975 2.8174 8.9063 8.9813 9.3490 9.5078 9.9206 9.9707 10.3281 10.4383 10.7658 10.9292 16.8748 16.8908 20.3198 20.3295 20.9811 20.9989 23.8134 23.9267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.6124 ( 770 PWs) bands (ev): -15.3918 -15.3842 1.8659 1.8782 2.1488 2.1777 2.7910 2.8122 8.7817 8.8755 9.3257 9.5030 9.8827 9.9484 10.3091 10.4155 10.7372 10.9087 17.7606 17.7698 19.6768 19.7108 20.9643 20.9791 23.2448 23.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.1225 ( 782 PWs) bands (ev): -15.4645 -15.4593 1.5038 1.5083 2.5134 2.5292 2.8144 2.8169 9.1161 9.2400 9.6574 9.6817 9.8166 9.8448 10.6055 10.6731 10.7929 10.8259 16.0812 16.0963 18.6869 18.6987 23.0008 23.0016 25.5182 25.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 789 PWs) bands (ev): -15.4983 -15.4935 1.5032 1.5098 2.5411 2.5523 2.8040 2.8152 9.2952 9.3962 9.5715 9.6665 9.8263 9.8983 10.5849 10.6530 10.9127 11.0067 15.4038 15.4263 19.0469 19.0518 23.2192 23.2512 25.6549 25.7476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 783 PWs) bands (ev): -15.5123 -15.5071 1.6140 1.6236 2.4266 2.4332 2.8205 2.8277 9.3595 9.4109 9.5888 9.5976 9.8221 9.9238 10.5131 10.5754 11.0230 11.0997 15.1558 15.1841 19.8466 19.8472 22.1433 22.1566 26.3718 26.3813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 779 PWs) bands (ev): -15.5004 -15.4950 1.6449 1.6538 2.4097 2.4169 2.8106 2.8236 9.2598 9.3034 9.5119 9.6283 9.8928 9.9719 10.4681 10.5459 10.9817 11.0898 15.1869 15.2161 20.9050 20.9125 21.2677 21.2843 25.7289 25.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 783 PWs) bands (ev): -15.4668 -15.4617 1.5448 1.5496 2.5245 2.5377 2.8007 2.8154 9.0475 9.1108 9.5702 9.7204 9.8953 9.9762 10.4768 10.5706 10.8152 10.9531 15.4767 15.5004 20.4481 20.4527 22.1349 22.1579 24.8951 25.0067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 773 PWs) bands (ev): -15.4250 -15.4198 1.4980 1.4987 2.5447 2.5651 2.8306 2.8329 8.8740 8.9587 9.6619 9.7096 9.8659 9.9051 10.4794 10.5624 10.6857 10.7282 16.1131 16.1281 20.1939 20.1952 21.7759 21.8042 25.3897 25.3916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 772 PWs) bands (ev): -15.3917 -15.3855 1.5750 1.5772 2.4675 2.4865 2.8143 2.8300 8.7785 8.8610 9.4458 9.6152 9.8687 9.9530 10.3337 10.4462 10.6477 10.8011 16.9919 17.0012 20.2194 20.2235 21.1304 21.1676 24.0902 24.1793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 772 PWs) bands (ev): -15.3793 -15.3719 1.7496 1.7557 2.3045 2.3243 2.7805 2.8024 8.7342 8.7996 9.3055 9.4905 9.9018 9.9634 10.3137 10.3369 10.7069 10.8816 17.6648 17.6701 20.3559 20.3603 20.9956 21.0255 22.6061 22.7231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.1225 ( 770 PWs) bands (ev): -15.3918 -15.3842 1.8659 1.8782 2.1488 2.1777 2.7910 2.8122 8.7817 8.8755 9.3257 9.5030 9.8827 9.9484 10.3091 10.4155 10.7372 10.9087 17.7606 17.7698 19.6768 19.7108 20.9643 20.9791 23.2448 23.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.0000 ( 776 PWs) bands (ev): -15.4241 -15.4175 1.6648 1.6697 2.3289 2.3475 2.8155 2.8302 8.9330 9.0594 9.4793 9.6266 9.8285 9.8965 10.4178 10.5629 10.7320 10.8762 17.1182 17.1272 18.7636 18.7880 21.8507 21.8687 24.7103 24.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 775 PWs) bands (ev): -15.4560 -15.4502 1.5615 1.5703 2.4120 2.4239 2.8284 2.8336 9.1149 9.2684 9.5763 9.6972 9.8120 9.8229 10.4852 10.6058 10.8329 10.9024 16.9034 16.9236 17.9074 17.9171 22.4954 22.4999 25.8047 25.8116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 782 PWs) bands (ev): -15.4631 -15.4578 1.4758 1.4834 2.5133 2.5258 2.8121 2.8233 9.1942 9.3431 9.5745 9.6825 9.8076 9.8212 10.5533 10.6666 10.7918 10.8900 17.1233 17.1511 17.2609 17.2619 23.2315 23.2659 25.4174 25.5128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -15.4370 -15.4303 1.7342 1.7424 2.2483 2.2624 2.8210 2.8350 9.0046 9.1449 9.4370 9.5696 9.8854 9.9172 10.3734 10.5143 10.8236 10.9499 16.8366 16.8557 19.1232 19.1361 21.4510 21.4599 25.0573 25.1492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 770 PWs) bands (ev): -15.4124 -15.4056 1.7079 1.7145 2.3221 2.3363 2.7975 2.8174 8.9063 8.9813 9.3490 9.5078 9.9206 9.9707 10.3281 10.4383 10.7658 10.9292 16.8748 16.8908 20.3198 20.3295 20.9811 20.9989 23.8134 23.9267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.5307 ( 772 PWs) bands (ev): -15.3917 -15.3855 1.5750 1.5772 2.4675 2.4865 2.8143 2.8300 8.7785 8.8610 9.4458 9.6152 9.8687 9.9530 10.3337 10.4462 10.6477 10.8011 16.9919 17.0012 20.2194 20.2235 21.1304 21.1676 24.0902 24.1793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 774 PWs) bands (ev): -15.3836 -15.3778 1.5209 1.5209 2.4993 2.5229 2.8516 2.8549 8.7239 8.8211 9.6135 9.6582 9.8378 9.8825 10.3418 10.5233 10.5930 10.6430 17.0737 17.0774 20.1832 20.1863 20.7726 20.8237 25.4172 25.4194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.0408 ( 779 PWs) bands (ev): -15.4086 -15.4017 1.7251 1.7257 2.2441 2.2696 2.8449 2.8496 8.8034 8.9373 9.6167 9.7234 9.7767 9.8290 10.3717 10.5780 10.6929 10.7840 17.5105 17.5165 18.9253 18.9628 20.9969 21.0119 25.5620 25.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.1633 ( 776 PWs) bands (ev): -15.4241 -15.4175 1.6648 1.6697 2.3289 2.3475 2.8155 2.8302 8.9330 9.0594 9.4793 9.6266 9.8285 9.8965 10.4178 10.5629 10.7320 10.8762 17.1182 17.1272 18.7636 18.7880 21.8507 21.8687 24.7103 24.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.2858 ( 776 PWs) bands (ev): -15.4370 -15.4303 1.7342 1.7424 2.2483 2.2624 2.8210 2.8350 9.0046 9.1449 9.4370 9.5696 9.8854 9.9172 10.3734 10.5143 10.8236 10.9499 16.8366 16.8557 19.1232 19.1361 21.4510 21.4599 25.0573 25.1492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.4082 ( 780 PWs) bands (ev): -15.4421 -15.4352 1.8422 1.8506 2.1173 2.1327 2.8416 2.8481 8.9836 9.1406 9.4986 9.6226 9.8969 9.9026 10.3341 10.4966 10.8649 10.9552 16.7530 16.7748 19.5937 19.6001 20.6811 20.6887 25.9062 25.9150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -15.3964 -15.3890 1.8324 1.8403 2.1523 2.1829 2.8218 2.8369 8.7623 8.8841 9.4420 9.6138 9.8345 9.9230 10.3076 10.4773 10.7123 10.8602 17.7162 17.7254 19.6116 19.6532 20.4456 20.4615 24.3832 24.4690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351-0.2041 ( 770 PWs) bands (ev): -15.3918 -15.3842 1.8659 1.8782 2.1488 2.1777 2.7910 2.8122 8.7817 8.8755 9.3257 9.5030 9.8827 9.9484 10.3091 10.4155 10.7372 10.9087 17.7606 17.7698 19.6768 19.7108 20.9643 20.9791 23.2448 23.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.3912 ev ! total energy = -171.30190952 Ry Harris-Foulkes estimate = -171.30190952 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -54.03233216 Ry hartree contribution = 49.37928920 Ry xc contribution = -54.59272974 Ry ewald contribution = -112.05609860 Ry smearing contrib. (-TS) = -0.00003822 Ry convergence has been achieved in 9 iterations Writing output data file CuF.save init_run : 5.36s CPU 22.05s WALL ( 1 calls) electrons : 47.87s CPU 51.89s WALL ( 1 calls) Called by init_run: wfcinit : 1.57s CPU 3.51s WALL ( 1 calls) potinit : 0.50s CPU 2.38s WALL ( 1 calls) Called by electrons: c_bands : 40.02s CPU 40.69s WALL ( 10 calls) sum_band : 6.72s CPU 7.47s WALL ( 10 calls) v_of_rho : 0.22s CPU 1.35s WALL ( 10 calls) v_h : 0.03s CPU 0.05s WALL ( 10 calls) v_xc : 0.19s CPU 0.79s WALL ( 10 calls) newd : 0.49s CPU 0.95s WALL ( 10 calls) mix_rho : 0.36s CPU 1.33s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.12s WALL ( 2436 calls) cegterg : 38.42s CPU 38.46s WALL ( 1160 calls) Called by sum_band: sum_band:bec : 0.37s CPU 0.72s WALL ( 1160 calls) addusdens : 0.16s CPU 0.19s WALL ( 10 calls) Called by *egterg: h_psi : 24.39s CPU 25.73s WALL ( 3375 calls) s_psi : 1.30s CPU 1.78s WALL ( 3375 calls) g_psi : 0.01s CPU 0.12s WALL ( 2099 calls) cdiaghg : 6.77s CPU 6.89s WALL ( 3143 calls) cegterg:over : 2.78s CPU 2.19s WALL ( 2099 calls) cegterg:upda : 0.07s CPU 0.15s WALL ( 2099 calls) cegterg:last : 0.01s CPU 0.09s WALL ( 1160 calls) Called by h_psi: h_psi:vloc : 20.86s CPU 21.96s WALL ( 3375 calls) h_psi:vnl : 3.53s CPU 3.74s WALL ( 3375 calls) add_vuspsi : 0.40s CPU 1.12s WALL ( 3375 calls) General routines calbec : 4.30s CPU 3.26s WALL ( 4535 calls) fft : 0.70s CPU 1.99s WALL ( 304 calls) ffts : 0.02s CPU 0.14s WALL ( 80 calls) fftw : 24.61s CPU 25.56s WALL ( 339304 calls) interpolate : 0.18s CPU 0.43s WALL ( 80 calls) Parallel routines fft_scatter : 18.31s CPU 19.14s WALL ( 339688 calls) PWSCF : 1m 1.42s CPU 1m52.96s WALL This run was terminated on: 0: 4:44 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=