Program PWSCF v.5.1.1 starts on 27Aug2015 at 3:54:32 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 22 8 2 487 107 19 Max 23 9 3 492 123 25 Sum 1069 421 139 23505 5577 1067 bravais-lattice index = 14 lattice parameter (alat) = 6.0260 a.u. unit-cell volume = 154.7318 (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 = 41.0000 Ry charge density cutoff = 433.0000 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)= 6.026033 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 Pt read from file: /home/autes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Pt 10.00 195.08400 Pt( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 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: 23505 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 5577 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 ( 1600) Each G-vector array 0.00 Mb ( 490) G-vector shells 0.00 Mb ( 190) 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 0.20 Mb ( 1600, 8) Initial potential from superposition of free atoms starting charge 13.99978, renormalised to 14.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 55.3 secs per-process dynamical memory: 26.0 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 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 64.4 secs total energy = -77.22776640 Ry Harris-Foulkes estimate = -77.50367331 Ry estimated scf accuracy < 0.63605822 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 1.6 total cpu time spent up to now is 68.4 secs total energy = -77.37676766 Ry Harris-Foulkes estimate = -77.39206163 Ry estimated scf accuracy < 0.04621259 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 2.5 total cpu time spent up to now is 72.5 secs total energy = -77.38526389 Ry Harris-Foulkes estimate = -77.38640676 Ry estimated scf accuracy < 0.00516456 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.69E-05, avg # of iterations = 3.3 total cpu time spent up to now is 77.4 secs total energy = -77.38592918 Ry Harris-Foulkes estimate = -77.38656887 Ry estimated scf accuracy < 0.00142252 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 2.5 total cpu time spent up to now is 81.4 secs total energy = -77.38630464 Ry Harris-Foulkes estimate = -77.38637789 Ry estimated scf accuracy < 0.00025589 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 2.6 total cpu time spent up to now is 85.4 secs total energy = -77.38633849 Ry Harris-Foulkes estimate = -77.38634374 Ry estimated scf accuracy < 0.00002521 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-07, avg # of iterations = 2.7 total cpu time spent up to now is 89.7 secs total energy = -77.38634588 Ry Harris-Foulkes estimate = -77.38634516 Ry estimated scf accuracy < 0.00000232 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 2.6 total cpu time spent up to now is 93.9 secs total energy = -77.38634628 Ry Harris-Foulkes estimate = -77.38634624 Ry estimated scf accuracy < 0.00000132 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.43E-09, avg # of iterations = 1.9 total cpu time spent up to now is 97.5 secs total energy = -77.38634678 Ry Harris-Foulkes estimate = -77.38634651 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.20E-10, avg # of iterations = 3.2 total cpu time spent up to now is 102.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 701 PWs) bands (ev): 0.6710 0.6710 10.3741 10.3741 10.3741 10.3741 11.4559 11.4559 11.9596 11.9596 11.9596 11.9596 14.8794 14.8794 15.1273 15.1273 15.1273 15.1273 20.7789 20.7789 27.7924 27.7924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6464 0.6464 0.6463 0.6463 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1225 ( 685 PWs) bands (ev): 0.8873 0.8873 10.2341 10.2341 10.2560 10.2560 11.3465 11.3465 11.4930 11.4930 11.7715 11.7715 14.7260 14.7260 15.7076 15.7076 15.7782 15.7782 21.3342 21.3342 27.9039 27.9039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2449 ( 685 PWs) bands (ev): 1.5141 1.5141 9.6605 9.6605 9.7052 9.7052 10.4221 10.4221 11.6248 11.6248 11.8377 11.8377 14.2719 14.2719 17.1371 17.1371 17.1670 17.1670 22.4091 22.4091 27.2188 27.2188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674 ( 682 PWs) bands (ev): 2.4821 2.4821 8.5553 8.5553 9.0710 9.0710 9.5783 9.5783 12.0414 12.0414 12.2556 12.2556 14.1493 14.1493 18.5969 18.5969 18.7084 18.7084 22.6827 22.6827 26.2131 26.2131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 679 PWs) bands (ev): 3.6413 3.6413 7.2379 7.2379 8.6265 8.6265 9.0604 9.0604 12.4508 12.4508 12.6937 12.6937 14.3109 14.3109 19.7807 19.7807 19.9690 19.9690 21.6431 21.6431 26.5252 26.5252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 700 PWs) bands (ev): 4.4106 4.4106 6.4087 6.4087 8.4707 8.4707 8.8871 8.8871 12.6221 12.6221 12.8796 12.8796 14.4381 14.4381 20.2668 20.2668 20.5028 20.5028 21.0633 21.0633 26.0368 26.9031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 685 PWs) bands (ev): 0.8873 0.8873 10.2341 10.2341 10.2560 10.2560 11.3465 11.3465 11.4930 11.4930 11.7715 11.7715 14.7260 14.7260 15.7076 15.7076 15.7782 15.7782 21.3342 21.3342 27.9039 27.9039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0816 ( 685 PWs) bands (ev): 0.9542 0.9542 10.0874 10.0874 10.3049 10.3049 11.1521 11.1521 11.3853 11.3853 11.9956 11.9956 15.1259 15.1259 15.3398 15.3398 15.8594 15.8594 21.5748 21.5748 28.0395 28.0395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6684 0.6684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.2041 ( 683 PWs) bands (ev): 1.4275 1.4275 9.4662 9.4662 10.0382 10.0382 10.6994 10.6994 11.3998 11.3998 12.0149 12.0149 14.7955 14.7955 15.9454 15.9454 17.1110 17.1110 22.5595 22.5595 27.8305 27.8305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.3266 ( 681 PWs) bands (ev): 2.2479 2.2479 8.6274 8.6274 9.4266 9.4266 9.9957 9.9957 11.7065 11.7065 12.3400 12.3400 14.3817 14.3817 17.1920 17.1920 18.5876 18.5876 23.2981 23.2981 26.2179 26.2179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 691 PWs) bands (ev): 3.2845 3.2845 7.6386 7.6386 8.8676 8.8676 9.3727 9.3727 12.1712 12.1712 12.7100 12.7100 14.3001 14.3001 18.5105 18.5105 19.5964 19.5964 22.7490 22.7490 25.5358 25.5358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 689 PWs) bands (ev): 4.1836 4.1836 6.7388 6.7388 8.6135 8.6135 9.0517 9.0517 12.5476 12.5476 12.8604 12.8604 14.3565 14.3565 19.4852 19.4852 19.8266 19.8266 22.0406 22.0406 25.4362 25.4362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 688 PWs) bands (ev): 3.9762 3.9762 6.9408 6.9408 8.6400 8.6400 9.1001 9.1001 12.4889 12.4889 12.8426 12.8426 14.3489 14.3489 18.9351 18.9351 20.2847 20.2847 22.0105 22.0105 25.8363 25.8363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 678 PWs) bands (ev): 2.9562 2.9562 7.9967 7.9967 8.9279 8.9279 9.4715 9.4715 12.0638 12.0638 12.6469 12.6469 14.3438 14.3438 17.7828 17.7828 19.8359 19.8359 22.8390 22.8390 26.0429 26.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 679 PWs) bands (ev): 1.9590 1.9590 9.0845 9.0845 9.4754 9.4754 10.0258 10.0258 11.6134 11.6134 12.2856 12.2856 14.5837 14.5837 16.4454 16.4454 18.5997 18.5997 23.0310 23.0310 26.8026 26.8026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.1633 ( 682 PWs) bands (ev): 1.2354 1.2354 9.8621 9.8621 10.0637 10.0637 10.7259 10.7259 11.3916 11.3916 11.9464 11.9464 15.0274 15.0274 15.3805 15.3805 17.0823 17.0823 22.0908 22.0908 27.8830 27.8830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 685 PWs) bands (ev): 1.5141 1.5141 9.6605 9.6605 9.7052 9.7052 10.4221 10.4221 11.6248 11.6248 11.8377 11.8377 14.2719 14.2719 17.1371 17.1371 17.1670 17.1670 22.4091 22.4091 27.2188 27.2188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0408 ( 683 PWs) bands (ev): 1.4275 1.4275 9.4662 9.4662 10.0382 10.0382 10.6994 10.6994 11.3998 11.3998 12.0149 12.0149 14.7955 14.7955 15.9454 15.9454 17.1110 17.1110 22.5595 22.5595 27.8305 27.8306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 681 PWs) bands (ev): 1.7011 1.7011 8.9352 8.9352 10.0669 10.0669 10.9062 10.9062 11.3676 11.3676 12.1400 12.1400 15.2929 15.2929 15.6665 15.6665 16.8760 16.8760 23.2973 23.2973 28.0923 28.0923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 680 PWs) bands (ev): 2.2773 2.2773 8.4158 8.4158 9.7417 9.7417 10.6790 10.6790 11.4938 11.4938 12.4337 12.4337 14.9554 14.9554 15.9638 15.9638 17.8729 17.8729 23.6835 23.6835 26.1887 26.1887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 682 PWs) bands (ev): 3.0304 3.0304 7.9832 7.9832 9.2673 9.2673 10.0507 10.0507 11.8726 11.8726 12.8228 12.8228 14.4426 14.4426 16.8924 16.8924 18.7345 18.7345 23.3174 23.3174 24.9161 24.9161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 685 PWs) bands (ev): 3.7355 3.7355 7.5197 7.5197 8.9558 8.9558 9.5301 9.5301 12.3385 12.3385 12.9067 12.9067 14.2248 14.2248 18.0454 18.0454 18.6244 18.6244 23.1586 23.1586 24.4377 24.4377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 687 PWs) bands (ev): 3.9927 3.9927 7.2261 7.2261 8.8671 8.8671 9.3259 9.3259 12.5688 12.5688 12.8838 12.8838 14.2991 14.2991 17.6053 17.6053 19.4336 19.4336 23.0316 23.0316 24.9734 24.9734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 686 PWs) bands (ev): 3.5103 3.5103 7.5560 7.5560 8.9043 8.9043 9.4164 9.4164 12.2010 12.2010 13.0602 13.0602 14.7056 14.7056 16.5474 16.5474 20.1238 20.1238 23.3764 23.3764 25.5415 25.5415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 686 PWs) bands (ev): 2.6891 2.6891 8.3024 8.3024 9.1250 9.1250 9.6602 9.6602 11.8080 11.8080 12.8325 12.8325 15.2570 15.2570 15.6985 15.6985 19.7781 19.7781 23.6496 23.6496 26.0585 26.0587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2041 ( 679 PWs) bands (ev): 1.9590 1.9590 9.0845 9.0845 9.4754 9.4754 10.0258 10.0258 11.6134 11.6134 12.2856 12.2856 14.5837 14.5837 16.4454 16.4454 18.5997 18.5997 23.0310 23.0310 26.8026 26.8026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 682 PWs) bands (ev): 2.4821 2.4821 8.5553 8.5553 9.0710 9.0710 9.5783 9.5783 12.0414 12.0414 12.2556 12.2556 14.1493 14.1493 18.5969 18.5969 18.7084 18.7084 22.6827 22.6827 26.2131 26.2131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 681 PWs) bands (ev): 2.2479 2.2479 8.6274 8.6274 9.4266 9.4266 9.9957 9.9957 11.7065 11.7065 12.3400 12.3400 14.3817 14.3817 17.1920 17.1920 18.5876 18.5876 23.2980 23.2980 26.2179 26.2179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 680 PWs) bands (ev): 2.2773 2.2773 8.4158 8.4158 9.7417 9.7417 10.6790 10.6790 11.4938 11.4938 12.4337 12.4337 14.9554 14.9554 15.9638 15.9638 17.8729 17.8729 23.6835 23.6835 26.1887 26.1887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 689 PWs) bands (ev): 2.5210 2.5210 8.3294 8.3294 9.6990 9.6990 11.2676 11.2676 11.6789 11.6789 12.3896 12.3896 14.9745 14.9745 15.5354 15.5354 17.5524 17.5524 22.4445 22.4445 26.5889 26.5889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 686 PWs) bands (ev): 2.8950 2.8950 8.4431 8.4431 9.4471 9.4471 11.0340 11.0340 11.9292 11.9292 12.8512 12.8512 14.5447 14.5447 15.4658 15.4658 17.8997 17.8997 21.2964 21.2964 26.5457 26.5458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 688 PWs) bands (ev): 3.3123 3.3123 8.4963 8.4963 9.2462 9.2462 10.3394 10.3394 12.3188 12.3188 12.9939 12.9939 14.0973 14.0973 16.3494 16.3494 17.4448 17.4448 21.6704 21.6704 26.0136 26.0136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 695 PWs) bands (ev): 3.6775 3.6775 8.0934 8.0934 9.1943 9.1943 9.7563 9.7563 12.6011 12.6011 12.8241 12.8241 14.3447 14.3447 16.3770 16.3770 17.8971 17.8971 22.7789 22.7789 25.6099 25.6099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 684 PWs) bands (ev): 3.8093 3.8093 7.5996 7.5996 9.0368 9.0368 9.4537 9.4537 12.4884 12.4884 13.0067 13.0067 15.1181 15.1181 15.5742 15.5742 19.3103 19.3103 23.5624 23.5624 25.3887 25.3887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7822 0.7822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.3674 ( 686 PWs) bands (ev): 3.5103 3.5103 7.5560 7.5560 8.9043 8.9043 9.4164 9.4164 12.2010 12.2010 13.0602 13.0602 14.7056 14.7056 16.5474 16.5474 20.1238 20.1238 23.3764 23.3764 25.5414 25.5414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 678 PWs) bands (ev): 2.9562 2.9562 7.9967 7.9967 8.9279 8.9279 9.4715 9.4715 12.0638 12.0638 12.6469 12.6469 14.3438 14.3438 17.7828 17.7828 19.8359 19.8359 22.8390 22.8390 26.0429 26.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 679 PWs) bands (ev): 3.6413 3.6413 7.2379 7.2379 8.6265 8.6265 9.0604 9.0604 12.4508 12.4508 12.6937 12.6937 14.3109 14.3109 19.7807 19.7807 19.9690 19.9690 21.6431 21.6431 26.5252 26.5252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 691 PWs) bands (ev): 3.2845 3.2845 7.6386 7.6386 8.8676 8.8676 9.3727 9.3727 12.1712 12.1712 12.7100 12.7100 14.3001 14.3001 18.5105 18.5105 19.5964 19.5964 22.7490 22.7490 25.5358 25.5358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 682 PWs) bands (ev): 3.0304 3.0304 7.9832 7.9832 9.2673 9.2673 10.0507 10.0507 11.8726 11.8726 12.8228 12.8228 14.4426 14.4426 16.8924 16.8924 18.7345 18.7345 23.3174 23.3174 24.9161 24.9161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 686 PWs) bands (ev): 2.8950 2.8950 8.4431 8.4431 9.4471 9.4471 11.0340 11.0340 11.9292 11.9292 12.8512 12.8512 14.5447 14.5447 15.4658 15.4658 17.8997 17.8997 21.2964 21.2964 26.5457 26.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 684 PWs) bands (ev): 2.8878 2.8878 9.0235 9.0235 9.3861 9.3861 12.0097 12.0097 12.2385 12.2385 12.7660 12.7660 14.0675 14.0675 14.7641 14.7641 17.3008 17.3008 19.8431 19.8431 27.2140 27.2140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.7757 ( 689 PWs) bands (ev): 3.0242 3.0242 9.2258 9.2258 9.5057 9.5057 11.4520 11.4520 12.6580 12.6580 13.0938 13.0938 13.8339 13.8339 14.7316 14.7316 16.5532 16.5532 20.0848 20.0848 27.1682 27.1682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 688 PWs) bands (ev): 3.3036 3.3036 8.8951 8.8951 9.5101 9.5101 10.5092 10.5092 12.5486 12.5486 12.9665 12.9665 14.0888 14.0888 15.9875 15.9875 16.1939 16.1939 21.3686 21.3686 26.8960 26.8960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 695 PWs) bands (ev): 3.6775 3.6775 8.0934 8.0934 9.1943 9.1943 9.7563 9.7563 12.6011 12.6011 12.8241 12.8241 14.3447 14.3447 16.3770 16.3770 17.8971 17.8971 22.7789 22.7789 25.6099 25.6099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 687 PWs) bands (ev): 3.9927 3.9927 7.2261 7.2261 8.8671 8.8671 9.3259 9.3259 12.5688 12.5688 12.8838 12.8838 14.2991 14.2991 17.6053 17.6053 19.4336 19.4336 23.0316 23.0316 24.9734 24.9734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 688 PWs) bands (ev): 3.9762 3.9762 6.9408 6.9408 8.6400 8.6400 9.1001 9.1001 12.4889 12.4889 12.8426 12.8426 14.3489 14.3489 18.9351 18.9351 20.2847 20.2847 22.0105 22.0105 25.8363 25.8363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 700 PWs) bands (ev): 4.4106 4.4106 6.4087 6.4087 8.4707 8.4707 8.8871 8.8871 12.6221 12.6221 12.8796 12.8796 14.4381 14.4381 20.2668 20.2668 20.5028 20.5028 21.0633 21.0633 26.0368 26.9032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 689 PWs) bands (ev): 4.1836 4.1836 6.7388 6.7388 8.6135 8.6135 9.0517 9.0517 12.5476 12.5476 12.8604 12.8604 14.3565 14.3565 19.4852 19.4852 19.8266 19.8266 22.0406 22.0406 25.4362 25.4362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 685 PWs) bands (ev): 3.7355 3.7355 7.5197 7.5197 8.9558 8.9558 9.5301 9.5301 12.3386 12.3386 12.9067 12.9067 14.2248 14.2248 18.0454 18.0454 18.6244 18.6244 23.1586 23.1586 24.4377 24.4377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 688 PWs) bands (ev): 3.3123 3.3123 8.4963 8.4963 9.2462 9.2462 10.3394 10.3394 12.3188 12.3188 12.9939 12.9939 14.0973 14.0973 16.3494 16.3494 17.4448 17.4448 21.6704 21.6704 26.0136 26.0136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 689 PWs) bands (ev): 3.0242 3.0242 9.2258 9.2258 9.5057 9.5057 11.4520 11.4520 12.6580 12.6580 13.0938 13.0938 13.8339 13.8339 14.7316 14.7316 16.5532 16.5532 20.0848 20.0848 27.1682 27.1682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 692 PWs) bands (ev): 2.9229 2.9229 9.2674 9.2674 9.8616 9.8616 12.4636 12.4636 12.8927 12.8927 13.0663 13.0663 13.4599 13.4599 13.8624 13.8624 16.2097 16.2097 19.4148 19.4148 27.3733 27.3733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.1225 ( 683 PWs) bands (ev): 1.4275 1.4275 9.4662 9.4662 10.0382 10.0382 10.6994 10.6994 11.3998 11.3998 12.0149 12.0149 14.7955 14.7955 15.9454 15.9454 17.1110 17.1110 22.5595 22.5595 27.8305 27.8305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 682 PWs) bands (ev): 1.2354 1.2354 9.8621 9.8621 10.0637 10.0637 10.7259 10.7259 11.3917 11.3917 11.9464 11.9464 15.0274 15.0274 15.3805 15.3805 17.0823 17.0823 22.0908 22.0908 27.8830 27.8830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.2449 ( 681 PWs) bands (ev): 1.9755 1.9755 8.8100 8.8100 9.7727 9.7727 10.2868 10.2868 11.4880 11.4880 12.3652 12.3652 15.1872 15.1872 15.6104 15.6104 18.2183 18.2183 23.4358 23.4358 27.0826 27.0827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0218 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.3674 ( 685 PWs) bands (ev): 2.7840 2.7840 8.1267 8.1267 9.2709 9.2709 9.7718 9.7718 11.8341 11.8341 12.7811 12.7811 14.7071 14.7071 16.4734 16.4734 19.3202 19.3202 23.8481 23.8481 25.3325 25.3325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 683 PWs) bands (ev): 3.6416 3.6416 7.4342 7.4342 8.8945 8.8945 9.4062 9.4062 12.2853 12.2853 12.9410 12.9410 14.3552 14.3552 17.6278 17.6278 19.5652 19.5652 23.3109 23.3109 24.8212 24.8212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 684 PWs) bands (ev): 4.0762 4.0762 7.0650 7.0650 8.7939 8.7939 9.2518 9.2518 12.5813 12.5813 12.8633 12.8633 14.2527 14.2527 18.4606 18.4606 19.1518 19.1518 22.9548 22.9548 24.8448 24.8448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 681 PWs) bands (ev): 2.2479 2.2479 8.6274 8.6274 9.4266 9.4266 9.9957 9.9957 11.7065 11.7065 12.3400 12.3400 14.3817 14.3817 17.1920 17.1920 18.5876 18.5876 23.2980 23.2980 26.2179 26.2179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 679 PWs) bands (ev): 1.9590 1.9590 9.0845 9.0845 9.4754 9.4754 10.0258 10.0258 11.6134 11.6134 12.2856 12.2856 14.5837 14.5837 16.4454 16.4454 18.5997 18.5997 23.0310 23.0310 26.8026 26.8026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.0816 ( 681 PWs) bands (ev): 1.9755 1.9755 8.8100 8.8100 9.7727 9.7727 10.2868 10.2868 11.4880 11.4880 12.3652 12.3652 15.1872 15.1872 15.6104 15.6104 18.2183 18.2183 23.4358 23.4358 27.0826 27.0826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0218 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.2041 ( 680 PWs) bands (ev): 2.2773 2.2773 8.4158 8.4158 9.7417 9.7417 10.6790 10.6790 11.4938 11.4938 12.4337 12.4337 14.9554 14.9554 15.9638 15.9638 17.8729 17.8729 23.6835 23.6835 26.1887 26.1887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 680 PWs) bands (ev): 2.7765 2.7765 8.1916 8.1916 9.5125 9.5125 10.3910 10.3910 11.7859 11.7859 12.8300 12.8300 15.0733 15.0733 15.4894 15.4894 18.4370 18.4370 22.9626 22.9626 25.8194 25.8194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.7757 ( 686 PWs) bands (ev): 3.3250 3.3250 8.0944 8.0944 9.2155 9.2155 9.9172 9.9172 12.2085 12.2085 13.1161 13.1161 14.4651 14.4651 16.1116 16.1116 18.4323 18.4323 22.7942 22.7942 25.3694 25.3694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 687 PWs) bands (ev): 3.7322 3.7322 7.8866 7.8866 9.0750 9.0750 9.6191 9.6191 12.5733 12.5733 13.0111 13.0111 14.1442 14.1442 17.1782 17.1782 17.7013 17.7013 23.4722 23.4722 24.9270 24.9270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 687 PWs) bands (ev): 3.7862 3.7862 7.6880 7.6880 9.0399 9.0399 9.4823 9.4823 12.5305 12.5305 13.0638 13.0638 14.4954 14.4954 16.3536 16.3536 18.6975 18.6975 24.0148 24.0148 24.7961 24.7961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 684 PWs) bands (ev): 3.3963 3.3963 7.7767 7.7767 9.1011 9.1011 9.5210 9.5210 12.1557 12.1557 13.1508 13.1508 15.2402 15.2402 15.5088 15.5088 19.5084 19.5084 24.2255 24.2255 24.7053 24.7053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.2858 ( 685 PWs) bands (ev): 2.7840 2.7840 8.1267 8.1267 9.2709 9.2709 9.7718 9.7718 11.8341 11.8341 12.7811 12.7811 14.7071 14.7071 16.4734 16.4734 19.3202 19.3202 23.8481 23.8481 25.3325 25.3325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 691 PWs) bands (ev): 3.2845 3.2845 7.6386 7.6386 8.8676 8.8676 9.3727 9.3727 12.1712 12.1712 12.7100 12.7100 14.3001 14.3001 18.5105 18.5105 19.5964 19.5964 22.7490 22.7490 25.5358 25.5358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 678 PWs) bands (ev): 2.9562 2.9562 7.9967 7.9967 8.9279 8.9279 9.4715 9.4715 12.0638 12.0638 12.6469 12.6469 14.3438 14.3438 17.7828 17.7828 19.8359 19.8359 22.8390 22.8390 26.0429 26.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 685 PWs) bands (ev): 2.7840 2.7840 8.1267 8.1267 9.2709 9.2709 9.7718 9.7718 11.8341 11.8341 12.7811 12.7811 14.7071 14.7071 16.4734 16.4734 19.3202 19.3202 23.8481 23.8481 25.3325 25.3325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 680 PWs) bands (ev): 2.7765 2.7765 8.1916 8.1916 9.5125 9.5125 10.3910 10.3910 11.7859 11.7859 12.8300 12.8300 15.0733 15.0733 15.4894 15.4894 18.4370 18.4370 22.9626 22.9627 25.8194 25.8194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.2858 ( 686 PWs) bands (ev): 2.8950 2.8950 8.4431 8.4431 9.4471 9.4471 11.0340 11.0340 11.9292 11.9292 12.8512 12.8512 14.5447 14.5447 15.4658 15.4658 17.8997 17.8997 21.2964 21.2964 26.5457 26.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 687 PWs) bands (ev): 3.1022 3.1022 8.8433 8.8433 9.2946 9.2946 10.7356 10.7356 12.3923 12.3923 13.2391 13.2391 14.4169 14.4169 14.9055 14.9055 17.3876 17.3876 20.9888 20.9888 26.7448 26.7448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.6940 ( 692 PWs) bands (ev): 3.3699 3.3699 8.8683 8.8683 9.3004 9.3004 10.1180 10.1180 12.7619 12.7619 13.2766 13.2766 14.0365 14.0365 15.7279 15.7279 16.4694 16.4694 22.0490 22.0490 26.5646 26.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 693 PWs) bands (ev): 3.6425 3.6425 8.3243 8.3243 9.2304 9.2304 9.7163 9.7163 12.7456 12.7456 13.0240 13.0240 14.5279 14.5279 15.7129 15.7129 17.2678 17.2678 23.3070 23.3070 26.0829 26.0829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 687 PWs) bands (ev): 3.7862 3.7862 7.6880 7.6880 9.0399 9.0399 9.4823 9.4823 12.5305 12.5305 13.0638 13.0638 14.4954 14.4954 16.3536 16.3536 18.6975 18.6975 24.0148 24.0148 24.7961 24.7961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 683 PWs) bands (ev): 3.6416 3.6416 7.4342 7.4342 8.8945 8.8945 9.4062 9.4062 12.2853 12.2853 12.9410 12.9410 14.3552 14.3552 17.6278 17.6278 19.5652 19.5652 23.3109 23.3109 24.8212 24.8212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 689 PWs) bands (ev): 4.1836 4.1836 6.7388 6.7388 8.6136 8.6136 9.0517 9.0517 12.5476 12.5476 12.8604 12.8604 14.3565 14.3565 19.4852 19.4852 19.8266 19.8266 22.0406 22.0406 25.4362 25.4363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 688 PWs) bands (ev): 3.9762 3.9762 6.9408 6.9408 8.6400 8.6400 9.1001 9.1001 12.4889 12.4889 12.8426 12.8426 14.3489 14.3489 18.9351 18.9351 20.2847 20.2847 22.0105 22.0105 25.8363 25.8363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 683 PWs) bands (ev): 3.6416 3.6416 7.4342 7.4342 8.8945 8.8945 9.4062 9.4062 12.2853 12.2853 12.9410 12.9410 14.3552 14.3552 17.6278 17.6278 19.5652 19.5652 23.3109 23.3109 24.8212 24.8212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 686 PWs) bands (ev): 3.3250 3.3250 8.0944 8.0944 9.2155 9.2155 9.9172 9.9172 12.2085 12.2085 13.1161 13.1161 14.4651 14.4651 16.1116 16.1116 18.4323 18.4323 22.7942 22.7942 25.3694 25.3694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 687 PWs) bands (ev): 3.1022 3.1022 8.8433 8.8433 9.2946 9.2946 10.7356 10.7356 12.3923 12.3923 13.2391 13.2391 14.4168 14.4168 14.9055 14.9055 17.3876 17.3876 20.9888 20.9888 26.7448 26.7448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.4491 ( 689 PWs) bands (ev): 3.0242 3.0242 9.2258 9.2258 9.5057 9.5057 11.4520 11.4520 12.6580 12.6580 13.0938 13.0938 13.8339 13.8339 14.7316 14.7316 16.5532 16.5532 20.0848 20.0848 27.1682 27.1682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.3266 ( 690 PWs) bands (ev): 3.1162 3.1162 9.2069 9.2069 9.6527 9.6527 10.8563 10.8563 12.9990 12.9990 13.5162 13.5162 13.7338 13.7338 14.5829 14.5829 16.1074 16.1074 20.6500 20.6500 27.1409 27.1410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.2041 ( 692 PWs) bands (ev): 3.3699 3.3699 8.8683 8.8683 9.3004 9.3004 10.1180 10.1180 12.7619 12.7619 13.2766 13.2766 14.0365 14.0365 15.7279 15.7279 16.4694 16.4694 22.0490 22.0490 26.5646 26.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 687 PWs) bands (ev): 3.7322 3.7322 7.8866 7.8866 9.0750 9.0750 9.6191 9.6191 12.5733 12.5733 13.0111 13.0111 14.1442 14.1442 17.1782 17.1782 17.7013 17.7013 23.4722 23.4722 24.9269 24.9269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 684 PWs) bands (ev): 4.0762 4.0762 7.0650 7.0650 8.7939 8.7939 9.2518 9.2518 12.5813 12.5813 12.8633 12.8633 14.2526 14.2526 18.4606 18.4606 19.1518 19.1518 22.9548 22.9548 24.8448 24.8448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 682 PWs) bands (ev): 3.0304 3.0304 7.9832 7.9832 9.2673 9.2673 10.0507 10.0507 11.8726 11.8726 12.8228 12.8228 14.4426 14.4426 16.8924 16.8924 18.7345 18.7345 23.3174 23.3174 24.9161 24.9161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 685 PWs) bands (ev): 2.7840 2.7840 8.1267 8.1267 9.2709 9.2709 9.7718 9.7718 11.8341 11.8341 12.7811 12.7811 14.7071 14.7071 16.4734 16.4734 19.3202 19.3202 23.8481 23.8481 25.3325 25.3325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 686 PWs) bands (ev): 2.6891 2.6891 8.3024 8.3024 9.1250 9.1250 9.6602 9.6602 11.8080 11.8080 12.8325 12.8325 15.2570 15.2570 15.6985 15.6985 19.7781 19.7781 23.6496 23.6496 26.0584 26.0585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.8573 ( 686 PWs) bands (ev): 3.3250 3.3250 8.0944 8.0944 9.2155 9.2155 9.9172 9.9172 12.2085 12.2085 13.1161 13.1161 14.4651 14.4651 16.1116 16.1116 18.4323 18.4323 22.7942 22.7942 25.3694 25.3694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 696 PWs) bands (ev): 3.5496 3.5496 8.3646 8.3646 9.1608 9.1608 9.6973 9.6973 12.6334 12.6334 13.3610 13.3610 14.6633 14.6633 15.2966 15.2966 17.4687 17.4687 23.4131 23.4131 25.8000 25.8000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 690 PWs) bands (ev): 3.6312 3.6312 8.4810 8.4810 9.1734 9.1734 9.6327 9.6327 12.8431 12.8431 13.4974 13.4974 14.1270 14.1270 16.0647 16.0647 16.4014 16.4014 23.8826 23.8826 25.9320 25.9321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 685 PWs) bands (ev): 3.7355 3.7355 7.5197 7.5197 8.9558 8.9558 9.5301 9.5301 12.3385 12.3385 12.9067 12.9067 14.2248 14.2248 18.0454 18.0454 18.6244 18.6244 23.1586 23.1586 24.4377 24.4377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 683 PWs) bands (ev): 3.6416 3.6416 7.4342 7.4342 8.8945 8.8945 9.4062 9.4062 12.2853 12.2853 12.9410 12.9410 14.3552 14.3552 17.6278 17.6278 19.5652 19.5652 23.3109 23.3109 24.8212 24.8212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 686 PWs) bands (ev): 3.5103 3.5103 7.5560 7.5560 8.9043 8.9043 9.4164 9.4164 12.2010 12.2010 13.0602 13.0602 14.7056 14.7056 16.5474 16.5474 20.1238 20.1238 23.3764 23.3764 25.5414 25.5414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 684 PWs) bands (ev): 3.3963 3.3963 7.7767 7.7767 9.1011 9.1011 9.5210 9.5210 12.1557 12.1557 13.1508 13.1508 15.2402 15.2402 15.5088 15.5088 19.5084 19.5084 24.2255 24.2255 24.7053 24.7053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.6124 ( 686 PWs) bands (ev): 3.3250 3.3250 8.0944 8.0944 9.2155 9.2155 9.9172 9.9172 12.2085 12.2085 13.1161 13.1161 14.4651 14.4651 16.1116 16.1116 18.4323 18.4323 22.7942 22.7942 25.3694 25.3694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 688 PWs) bands (ev): 3.3123 3.3123 8.4963 8.4963 9.2462 9.2462 10.3394 10.3394 12.3188 12.3188 12.9939 12.9939 14.0973 14.0973 16.3494 16.3494 17.4448 17.4448 21.6704 21.6704 26.0136 26.0136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 692 PWs) bands (ev): 3.3699 3.3699 8.8683 8.8683 9.3004 9.3004 10.1180 10.1180 12.7619 12.7619 13.2766 13.2766 14.0365 14.0365 15.7279 15.7279 16.4694 16.4694 22.0490 22.0490 26.5646 26.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 692 PWs) bands (ev): 3.4893 3.4893 9.0075 9.0075 9.2594 9.2594 9.6423 9.6423 13.0862 13.0862 13.8335 13.8335 14.0956 14.0956 15.2190 15.2190 15.8538 15.8538 23.1740 23.1740 26.7706 26.7707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.1225 ( 690 PWs) bands (ev): 3.6312 3.6312 8.4810 8.4810 9.1734 9.1734 9.6327 9.6327 12.8431 12.8431 13.4974 13.4974 14.1270 14.1270 16.0647 16.0647 16.4014 16.4014 23.8826 23.8826 25.9320 25.9320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 687 PWs) bands (ev): 3.7322 3.7322 7.8866 7.8866 9.0750 9.0750 9.6191 9.6191 12.5733 12.5733 13.0111 13.0111 14.1442 14.1442 17.1782 17.1782 17.7013 17.7013 23.4722 23.4722 24.9269 24.9270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 687 PWs) bands (ev): 3.9927 3.9927 7.2261 7.2261 8.8671 8.8671 9.3259 9.3259 12.5688 12.5688 12.8838 12.8838 14.2991 14.2991 17.6053 17.6053 19.4335 19.4335 23.0316 23.0316 24.9734 24.9734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 684 PWs) bands (ev): 4.0762 4.0762 7.0650 7.0650 8.7939 8.7939 9.2518 9.2518 12.5813 12.5813 12.8633 12.8633 14.2526 14.2526 18.4606 18.4606 19.1518 19.1518 22.9548 22.9548 24.8448 24.8448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 687 PWs) bands (ev): 3.7862 3.7862 7.6880 7.6880 9.0399 9.0399 9.4823 9.4823 12.5305 12.5305 13.0638 13.0638 14.4954 14.4954 16.3536 16.3536 18.6975 18.6975 24.0148 24.0148 24.7961 24.7961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 696 PWs) bands (ev): 3.5496 3.5496 8.3646 8.3646 9.1608 9.1608 9.6973 9.6973 12.6334 12.6334 13.3610 13.3610 14.6633 14.6633 15.2966 15.2966 17.4687 17.4687 23.4131 23.4131 25.8000 25.8000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 692 PWs) bands (ev): 3.3699 3.3699 8.8683 8.8683 9.3004 9.3004 10.1179 10.1179 12.7619 12.7619 13.2766 13.2766 14.0365 14.0365 15.7279 15.7279 16.4694 16.4694 22.0490 22.0490 26.5646 26.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 688 PWs) bands (ev): 3.3036 3.3036 8.8951 8.8951 9.5101 9.5101 10.5092 10.5092 12.5486 12.5486 12.9665 12.9665 14.0888 14.0888 15.9875 15.9875 16.1939 16.1939 21.3686 21.3686 26.8960 26.8960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 695 PWs) bands (ev): 3.6775 3.6775 8.0934 8.0934 9.1943 9.1943 9.7563 9.7563 12.6011 12.6011 12.8241 12.8241 14.3447 14.3447 16.3770 16.3770 17.8971 17.8971 22.7789 22.7789 25.6099 25.6099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 687 PWs) bands (ev): 3.7322 3.7322 7.8866 7.8866 9.0750 9.0750 9.6191 9.6191 12.5733 12.5733 13.0111 13.0111 14.1442 14.1442 17.1782 17.1782 17.7013 17.7013 23.4722 23.4722 24.9270 24.9270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 687 PWs) bands (ev): 3.7862 3.7862 7.6880 7.6880 9.0399 9.0399 9.4823 9.4823 12.5305 12.5305 13.0638 13.0638 14.4954 14.4954 16.3536 16.3536 18.6975 18.6975 24.0148 24.0148 24.7961 24.7961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 684 PWs) bands (ev): 3.8093 3.8093 7.5996 7.5996 9.0368 9.0368 9.4537 9.4537 12.4884 12.4884 13.0067 13.0067 15.1181 15.1181 15.5742 15.5742 19.3103 19.3103 23.5624 23.5624 25.3887 25.3887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7822 0.7822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351-0.3266 ( 693 PWs) bands (ev): 3.6425 3.6425 8.3243 8.3243 9.2304 9.2304 9.7163 9.7163 12.7456 12.7456 13.0240 13.0240 14.5279 14.5279 15.7129 15.7129 17.2678 17.2678 23.3070 23.3070 26.0829 26.0829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 690 PWs) bands (ev): 3.6312 3.6312 8.4810 8.4810 9.1734 9.1734 9.6327 9.6327 12.8431 12.8431 13.4974 13.4974 14.1270 14.1270 16.0647 16.0647 16.4014 16.4014 23.8826 23.8826 25.9320 25.9321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 15.1355 ev ! total energy = -77.38634706 Ry Harris-Foulkes estimate = -77.38634679 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 17.95332559 Ry hartree contribution = 5.41437291 Ry xc contribution = -28.11665637 Ry ewald contribution = -72.63735793 Ry smearing contrib. (-TS) = -0.00003126 Ry convergence has been achieved in 10 iterations Writing output data file PtC.save init_run : 4.46s CPU 23.35s WALL ( 1 calls) electrons : 44.30s CPU 47.69s WALL ( 1 calls) Called by init_run: wfcinit : 1.48s CPU 4.47s WALL ( 1 calls) potinit : 0.60s CPU 2.36s WALL ( 1 calls) Called by electrons: c_bands : 37.07s CPU 37.73s WALL ( 10 calls) sum_band : 5.76s CPU 6.46s WALL ( 10 calls) v_of_rho : 0.33s CPU 1.28s WALL ( 11 calls) v_h : 0.09s CPU 0.17s WALL ( 11 calls) v_xc : 0.23s CPU 0.75s WALL ( 11 calls) newd : 0.66s CPU 1.29s WALL ( 11 calls) mix_rho : 0.45s CPU 1.34s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.09s WALL ( 2436 calls) cegterg : 35.61s CPU 35.64s WALL ( 1160 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.59s WALL ( 1160 calls) addusdens : 0.21s CPU 0.26s WALL ( 10 calls) Called by *egterg: h_psi : 20.96s CPU 22.99s WALL ( 4376 calls) s_psi : 1.02s CPU 1.54s WALL ( 4376 calls) g_psi : 0.01s CPU 0.02s WALL ( 3100 calls) cdiaghg : 7.06s CPU 7.56s WALL ( 4260 calls) cegterg:over : 2.58s CPU 1.96s WALL ( 3100 calls) cegterg:upda : 0.06s CPU 0.12s WALL ( 3100 calls) cegterg:last : 0.01s CPU 0.06s WALL ( 1160 calls) Called by h_psi: h_psi:vloc : 17.67s CPU 19.45s WALL ( 4376 calls) h_psi:vnl : 3.28s CPU 3.45s WALL ( 4376 calls) add_vuspsi : 0.31s CPU 1.04s WALL ( 4376 calls) General routines calbec : 4.11s CPU 2.96s WALL ( 5536 calls) fft : 0.89s CPU 2.06s WALL ( 325 calls) ffts : 0.04s CPU 0.06s WALL ( 84 calls) fftw : 20.48s CPU 21.89s WALL ( 308980 calls) interpolate : 0.22s CPU 0.25s WALL ( 84 calls) Parallel routines fft_scatter : 15.49s CPU 16.34s WALL ( 309389 calls) PWSCF : 0m55.34s CPU 1m49.76s WALL This run was terminated on: 3:56:19 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=