Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 0:50 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 20 6 351 351 61 Max 21 21 7 354 354 63 Sum 721 721 223 12675 12675 2229 bravais-lattice index = 14 lattice parameter (alat) = 5.7207 a.u. unit-cell volume = 132.3833 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.720702 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Cs 9.00 132.90550 Cs( 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 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v 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 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] 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: 12675 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 100, 24) NL pseudopotentials 0.06 Mb ( 50, 76) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 353) G-vector shells 0.00 Mb ( 124) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 100, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.06 Mb ( 76, 2, 24) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 15.96179, renormalised to 16.00000 Starting wfc are 18 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.2 secs per-process dynamical memory: 30.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.9 total cpu time spent up to now is 9.1 secs total energy = -66.56777308 Ry Harris-Foulkes estimate = -66.68267930 Ry estimated scf accuracy < 0.16373898 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.4 total cpu time spent up to now is 13.4 secs total energy = -66.61412914 Ry Harris-Foulkes estimate = -66.62125569 Ry estimated scf accuracy < 0.01047424 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-05, avg # of iterations = 5.5 total cpu time spent up to now is 19.1 secs total energy = -66.61780987 Ry Harris-Foulkes estimate = -66.61787625 Ry estimated scf accuracy < 0.00010370 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-07, avg # of iterations = 5.4 total cpu time spent up to now is 25.0 secs total energy = -66.61792085 Ry Harris-Foulkes estimate = -66.61792298 Ry estimated scf accuracy < 0.00000403 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 2.5 total cpu time spent up to now is 28.7 secs total energy = -66.61792183 Ry Harris-Foulkes estimate = -66.61792192 Ry estimated scf accuracy < 0.00000014 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-10, avg # of iterations = 3.7 total cpu time spent up to now is 32.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): 0.1147 0.1147 19.7529 19.7529 21.0522 21.0522 21.0522 21.0522 24.1957 24.1957 30.5693 30.5693 31.0922 31.0922 31.0922 31.0922 31.1922 31.1922 32.0192 32.0192 32.0192 32.0192 35.0341 35.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1225 ( 1588 PWs) bands (ev): 0.3612 0.3612 18.3480 18.3480 20.3117 20.3117 21.0484 21.0484 25.6157 25.6157 29.3445 29.3445 30.2783 30.2783 30.7676 30.7676 31.4794 31.4794 31.5876 31.5876 31.7195 31.7195 36.5772 36.5772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 1585 PWs) bands (ev): 1.0996 1.0996 15.1019 15.1019 20.2921 20.2921 21.0970 21.0970 26.3739 26.3739 27.2065 27.2065 27.8937 27.8937 29.9837 29.9837 32.5092 32.5092 32.8844 32.8844 32.9330 32.9330 39.9935 39.9935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3674 ( 1603 PWs) bands (ev): 2.3258 2.3258 11.8230 11.8230 20.5369 20.5369 21.3288 21.3288 25.0710 25.0710 25.7815 25.7815 26.2970 26.2970 28.9803 28.9803 34.7722 34.7722 34.8613 34.8613 35.2546 35.2546 43.5000 43.5000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1601 PWs) bands (ev): 4.0309 4.0309 8.8266 8.8266 21.0569 21.0569 21.8578 21.8578 23.4229 23.4229 24.0613 24.0613 26.0517 26.0517 28.2370 28.2370 37.1538 37.1538 37.2568 37.2568 38.4949 38.4949 44.1437 44.1448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1568 PWs) bands (ev): 6.0506 6.0506 6.3686 6.3686 21.6339 21.6339 22.4566 22.4566 22.7402 22.7402 22.7725 22.7725 25.9725 25.9725 27.9638 27.9638 38.8487 38.8487 38.9829 38.9829 41.9300 41.9300 42.0677 42.0677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1588 PWs) bands (ev): 0.3612 0.3612 18.3480 18.3480 20.3117 20.3117 21.0484 21.0484 25.6157 25.6157 29.3445 29.3445 30.2783 30.2783 30.7676 30.7676 31.4794 31.4794 31.5876 31.5876 31.7195 31.7195 36.5772 36.5772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.1155 0.0816 ( 1583 PWs) bands (ev): 0.4432 0.4432 18.7133 18.7133 19.7438 19.7438 20.3318 20.3318 26.5498 26.5498 27.5050 27.5050 29.8803 29.8803 31.2883 31.2883 31.8345 31.8345 32.4839 32.4839 32.9405 32.9405 35.5855 35.5855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.1155 0.2041 ( 1589 PWs) bands (ev): 1.0169 1.0169 16.2385 16.2385 19.3079 19.3079 20.4592 20.4592 24.9960 24.9960 27.9612 27.9612 29.7036 29.7036 30.3926 30.3926 31.5773 31.5773 33.8289 33.8289 34.0427 34.0427 37.7758 37.7759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155 0.3266 ( 1592 PWs) bands (ev): 2.0789 2.0789 13.0255 13.0255 19.1720 19.1720 20.9734 20.9734 22.8039 22.8039 28.0264 28.0264 28.4741 28.4741 30.6400 30.6400 31.2269 31.2269 35.8011 35.8011 36.2463 36.2463 41.1532 41.1532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155 0.4491 ( 1597 PWs) bands (ev): 3.6212 3.6212 9.9637 9.9637 19.3928 19.3928 21.0046 21.0046 21.5850 21.5850 26.5987 26.5987 27.9789 27.9789 29.8694 29.8694 33.4739 33.4739 38.0640 38.0640 39.1144 39.1144 43.6035 43.6037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.6532 ( 1593 PWs) bands (ev): 5.6196 5.6196 7.2488 7.2488 19.5554 19.5554 20.1711 20.1711 22.3477 22.3477 25.1173 25.1173 27.8263 27.8263 29.6098 29.6098 36.2312 36.2312 39.0698 39.0698 40.8068 40.8068 42.3764 42.3765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1604 PWs) bands (ev): 4.9110 4.9110 8.0934 8.0934 18.7376 18.7376 21.2147 21.2147 23.3768 23.3768 23.9795 23.9795 27.6742 27.6742 30.0087 30.0087 36.8060 36.8060 37.1174 37.1174 39.8113 39.8113 42.9705 42.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1605 PWs) bands (ev): 3.0563 3.0563 10.9177 10.9177 18.3274 18.3274 22.7207 22.7207 23.0397 23.0397 24.8380 24.8380 27.6785 27.6785 30.8412 30.8412 34.2915 34.2915 34.4570 34.4570 39.2777 39.2777 42.6111 42.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1596 PWs) bands (ev): 1.6718 1.6718 13.9837 13.9837 18.4037 18.4037 22.2041 22.2041 24.7729 24.7729 26.5153 26.5153 27.7858 27.7858 31.2910 31.2910 32.4537 32.4537 32.6274 32.6274 36.5683 36.5683 39.5105 39.5105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.1633 ( 1580 PWs) bands (ev): 0.7715 0.7715 16.8016 16.8016 19.1571 19.1571 21.4800 21.4800 26.7788 26.7788 27.2510 27.2510 28.6777 28.6777 30.5479 30.5479 31.6431 31.6431 32.4376 32.4376 33.8818 33.8818 37.2653 37.2653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 1585 PWs) bands (ev): 1.0996 1.0996 15.1019 15.1019 20.2921 20.2921 21.0970 21.0970 26.3739 26.3739 27.2065 27.2065 27.8937 27.8937 29.9837 29.9837 32.5092 32.5092 32.8844 32.8844 32.9330 32.9330 39.9935 39.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0408 ( 1589 PWs) bands (ev): 1.0169 1.0169 16.2385 16.2385 19.3079 19.3079 20.4592 20.4592 24.9960 24.9960 27.9612 27.9612 29.7036 29.7036 30.3926 30.3926 31.5773 31.5773 33.8289 33.8289 34.0427 34.0427 37.7758 37.7759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309 0.1633 ( 1607 PWs) bands (ev): 1.4237 1.4237 16.8290 16.8290 18.1569 18.1569 18.8826 18.8826 22.3096 22.3096 28.1218 28.1218 30.6440 30.6440 32.2278 32.2278 32.9798 32.9798 35.4675 35.4675 35.7907 35.7907 36.2688 36.2688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309 0.2858 ( 1598 PWs) bands (ev): 2.3159 2.3159 14.4405 14.4405 17.8748 17.8748 19.1375 19.1375 19.9790 19.9790 28.0572 28.0572 31.4510 31.4510 32.0207 32.0207 33.0669 33.0669 37.1954 37.1954 37.6467 37.6467 38.8906 38.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309 0.4082 ( 1598 PWs) bands (ev): 3.6827 3.6827 11.4655 11.4655 17.7450 17.7450 18.1604 18.1604 19.9966 19.9966 29.2785 29.2785 29.7926 29.7926 31.6965 31.6965 33.2357 33.2357 39.3174 39.3174 40.3445 40.3445 42.0141 42.0142 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 k = 0.0000 0.2309-0.6940 ( 1593 PWs) bands (ev): 5.4981 5.4981 8.6933 8.6933 16.5913 16.5913 18.3253 18.3253 20.8394 20.8394 28.1274 28.1274 30.4762 30.4762 32.0817 32.0817 33.7044 33.7044 39.5351 39.5351 40.5587 40.5587 42.7090 42.7090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3085 0.3085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 1596 PWs) bands (ev): 6.2427 6.2427 7.7503 7.7503 15.7155 15.7155 19.2274 19.2274 21.8406 21.8406 26.6337 26.6337 30.1974 30.1974 33.5584 33.5584 35.3828 35.3828 36.9546 36.9546 37.6106 37.6106 44.1249 44.1250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1596 PWs) bands (ev): 4.2632 4.2632 10.2146 10.2146 15.4771 15.4771 20.6206 20.6206 23.1144 23.1144 25.2175 25.2175 29.9241 29.9241 33.4348 33.4348 34.6735 34.6735 35.0165 35.0165 39.0515 39.0515 41.7581 41.7581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1588 PWs) bands (ev): 2.7297 2.7297 12.4984 12.4984 16.2497 16.2497 22.4810 22.4810 23.7028 23.7028 24.7591 24.7591 29.3602 29.3602 31.7015 31.7015 33.1903 33.1903 34.5441 34.5441 39.1792 39.1792 40.3707 40.3707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.2041 ( 1596 PWs) bands (ev): 1.6718 1.6718 13.9837 13.9837 18.4037 18.4037 22.2041 22.2041 24.7729 24.7729 26.5153 26.5153 27.7858 27.7858 31.2910 31.2910 32.4537 32.4537 32.6274 32.6274 36.5683 36.5683 39.5105 39.5105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.1225 ( 1603 PWs) bands (ev): 2.3258 2.3258 11.8230 11.8230 20.5369 20.5369 21.3288 21.3288 25.0710 25.0710 25.7815 25.7815 26.2970 26.2970 28.9803 28.9803 34.7722 34.7722 34.8613 34.8613 35.2546 35.2546 43.4999 43.5001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1592 PWs) bands (ev): 2.0789 2.0789 13.0255 13.0255 19.1720 19.1720 20.9734 20.9734 22.8039 22.8039 28.0264 28.0264 28.4741 28.4741 30.6400 30.6400 31.2269 31.2269 35.8011 35.8011 36.2463 36.2463 41.1532 41.1532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.1225 ( 1598 PWs) bands (ev): 2.3159 2.3159 14.4405 14.4405 17.8748 17.8748 19.1375 19.1375 19.9790 19.9790 28.0572 28.0572 31.4510 31.4510 32.0207 32.0207 33.0669 33.0669 37.1954 37.1954 37.6467 37.6467 38.8906 38.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.2449 ( 1612 PWs) bands (ev): 3.0297 3.0297 15.3451 15.3451 16.7348 16.7348 17.5388 17.5388 17.5390 17.5390 26.7615 26.7615 33.6429 33.6429 34.5697 34.5697 35.4239 35.4239 37.3760 37.3760 39.2343 39.2343 39.5041 39.5041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9762 0.9762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.3674 ( 1605 PWs) bands (ev): 4.2001 4.2001 13.2045 13.2045 15.4142 15.4142 16.8018 16.8018 18.0632 18.0632 26.9831 26.9831 33.0985 33.0985 34.3481 34.3481 37.0298 37.0298 39.7466 39.7466 41.2811 41.2811 41.5212 41.5213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.7348 ( 1609 PWs) bands (ev): 5.7745 5.7745 10.5169 10.5169 13.9621 13.9621 17.0105 17.0105 19.2121 19.2121 28.6341 28.6341 31.3829 31.3829 33.7278 33.7278 37.4504 37.4504 40.2916 40.2916 40.8661 40.8661 42.6810 42.6811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0742 0.0742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.6124 ( 1605 PWs) bands (ev): 7.5414 7.5414 8.1167 8.1167 13.1950 13.1950 17.7143 17.7143 20.3422 20.3422 29.4996 29.4996 31.2492 31.2492 33.2350 33.2350 36.6570 36.6570 37.7104 37.7104 38.9253 38.9253 43.7179 43.7182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1596 PWs) bands (ev): 5.9280 5.9280 9.2716 9.2716 13.5536 13.5536 18.9223 18.9223 21.6089 21.6089 27.4367 27.4367 31.8612 31.8612 34.4943 34.4943 35.1863 35.1863 35.7476 35.7476 37.8958 37.8958 41.7044 41.7044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.3674 ( 1596 PWs) bands (ev): 4.2632 4.2632 10.2146 10.2146 15.4771 15.4771 20.6206 20.6206 23.1144 23.1144 25.2175 25.2175 29.9241 29.9241 33.4348 33.4348 34.6735 34.6735 35.0165 35.0165 39.0515 39.0515 41.7581 41.7581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1605 PWs) bands (ev): 3.0563 3.0563 10.9177 10.9177 18.3274 18.3274 22.7207 22.7207 23.0397 23.0397 24.8380 24.8380 27.6785 27.6785 30.8412 30.8412 34.2915 34.2915 34.4570 34.4570 39.2777 39.2777 42.6111 42.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1601 PWs) bands (ev): 4.0309 4.0309 8.8266 8.8266 21.0569 21.0569 21.8578 21.8578 23.4229 23.4229 24.0613 24.0613 26.0517 26.0517 28.2370 28.2370 37.1538 37.1538 37.2568 37.2568 38.4949 38.4949 44.1439 44.1490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1597 PWs) bands (ev): 3.6212 3.6212 9.9637 9.9637 19.3928 19.3928 21.0046 21.0046 21.5850 21.5850 26.5987 26.5987 27.9789 27.9789 29.8694 29.8694 33.4739 33.4739 38.0640 38.0640 39.1144 39.1145 43.6036 43.6037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0816 ( 1598 PWs) bands (ev): 3.6827 3.6827 11.4655 11.4655 17.7450 17.7450 18.1604 18.1604 19.9966 19.9966 29.2785 29.2785 29.7926 29.7926 31.6965 31.6965 33.2357 33.2357 39.3174 39.3174 40.3445 40.3445 42.0143 42.0143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 1605 PWs) bands (ev): 4.2001 4.2001 13.2045 13.2045 15.4142 15.4142 16.8018 16.8018 18.0632 18.0632 26.9831 26.9831 33.0985 33.0985 34.3481 34.3481 37.0298 37.0298 39.7466 39.7466 41.2811 41.2812 41.5213 41.5213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 1604 PWs) bands (ev): 5.1247 5.1247 13.3355 13.3355 14.4609 14.4609 15.9432 15.9432 16.6503 16.6503 25.9270 25.9270 35.2842 35.2842 36.3245 36.3245 38.8579 38.8579 39.7212 39.7212 42.8332 42.8333 43.2071 43.2124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.7757 ( 1606 PWs) bands (ev): 6.3044 6.3044 11.9631 11.9631 12.6147 12.6147 16.1845 16.1845 17.4780 17.4780 26.4300 26.4300 34.5334 34.5334 36.0421 36.0421 40.0736 40.0736 41.0194 41.0194 41.7676 41.7676 42.9607 42.9607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 1604 PWs) bands (ev): 7.2821 7.2821 10.2046 10.2046 11.7875 11.7875 16.7032 16.7032 18.9345 18.9345 28.3764 28.3764 32.2582 32.2582 35.1094 35.1094 38.3131 38.3131 39.1988 39.1988 41.8549 41.8549 43.8404 43.8414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.5307 ( 1605 PWs) bands (ev): 7.5414 7.5414 8.1167 8.1167 13.1950 13.1950 17.7143 17.7143 20.3422 20.3422 29.4996 29.4996 31.2492 31.2492 33.2350 33.2350 36.6570 36.6570 37.7104 37.7104 38.9253 38.9253 43.7179 43.7180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1596 PWs) bands (ev): 6.2427 6.2427 7.7503 7.7503 15.7155 15.7155 19.2274 19.2274 21.8406 21.8406 26.6337 26.6337 30.1974 30.1974 33.5584 33.5584 35.3828 35.3828 36.9546 36.9546 37.6106 37.6106 44.1249 44.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1604 PWs) bands (ev): 4.9110 4.9110 8.0934 8.0934 18.7376 18.7376 21.2147 21.2147 23.3768 23.3768 23.9795 23.9795 27.6742 27.6742 30.0087 30.0087 36.8060 36.8060 37.1174 37.1174 39.8113 39.8113 42.9705 42.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1568 PWs) bands (ev): 6.0506 6.0506 6.3686 6.3686 21.6339 21.6339 22.4566 22.4566 22.7402 22.7402 22.7725 22.7725 25.9725 25.9725 27.9638 27.9638 38.8487 38.8487 38.9829 38.9829 41.9300 41.9301 42.0676 42.0677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1593 PWs) bands (ev): 5.6196 5.6196 7.2488 7.2488 19.5554 19.5554 20.1711 20.1711 22.3477 22.3477 25.1173 25.1173 27.8263 27.8263 29.6098 29.6098 36.2312 36.2312 39.0698 39.0698 40.8068 40.8068 42.3764 42.3765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1593 PWs) bands (ev): 5.4981 5.4981 8.6933 8.6933 16.5913 16.5913 18.3253 18.3253 20.8394 20.8394 28.1274 28.1274 30.4762 30.4762 32.0817 32.0817 33.7044 33.7044 39.5351 39.5351 40.5587 40.5587 42.7090 42.7090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3085 0.3085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5715 ( 1609 PWs) bands (ev): 5.7745 5.7745 10.5169 10.5169 13.9621 13.9621 17.0105 17.0105 19.2121 19.2121 28.6341 28.6341 31.3829 31.3829 33.7278 33.7278 37.4504 37.4504 40.2916 40.2916 40.8661 40.8661 42.6810 42.6810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0742 0.0742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6940 ( 1606 PWs) bands (ev): 6.3044 6.3044 11.9631 11.9631 12.6147 12.6147 16.1845 16.1845 17.4780 17.4780 26.4300 26.4300 34.5334 34.5334 36.0421 36.0421 40.0736 40.0736 41.0194 41.0194 41.7676 41.7677 42.9607 42.9607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1588 PWs) bands (ev): 6.6347 6.6347 11.1659 11.1659 14.1579 14.1579 15.6260 15.6260 16.3430 16.3430 25.6468 25.6468 36.1040 36.1040 37.2409 37.2409 40.0455 40.0455 41.0817 41.0817 42.1623 42.1623 44.8480 44.8481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.1225 ( 1589 PWs) bands (ev): 1.0169 1.0169 16.2385 16.2385 19.3079 19.3079 20.4592 20.4592 24.9960 24.9960 27.9612 27.9612 29.7036 29.7036 30.3926 30.3926 31.5773 31.5773 33.8289 33.8289 34.0427 34.0427 37.7758 37.7758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732-0.0000 ( 1580 PWs) bands (ev): 0.7715 0.7715 16.8016 16.8016 19.1571 19.1571 21.4800 21.4800 26.7788 26.7788 27.2510 27.2510 28.6777 28.6777 30.5479 30.5479 31.6431 31.6431 32.4376 32.4376 33.8818 33.8818 37.2653 37.2653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.2449 ( 1593 PWs) bands (ev): 1.7515 1.7515 14.7032 14.7032 17.7139 17.7139 21.0990 21.0990 22.5593 22.5593 28.7790 28.7790 29.3574 29.3574 29.8756 29.8756 32.9164 32.9164 34.6762 34.6762 37.0700 37.0700 38.2529 38.2529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674 ( 1597 PWs) bands (ev): 2.9692 2.9692 12.1193 12.1193 16.9485 16.9485 20.4623 20.4623 22.1639 22.1639 27.0705 27.0705 29.8261 29.8261 31.1539 31.1539 33.1208 33.1208 35.9808 35.9808 40.0201 40.0201 40.6319 40.6319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732-0.7348 ( 1604 PWs) bands (ev): 4.6563 4.6563 9.3359 9.3359 17.0176 17.0176 18.8490 18.8490 23.1279 23.1279 25.5249 25.5249 30.2393 30.2393 32.4353 32.4353 33.2402 33.2402 38.0717 38.0717 39.6972 39.6972 43.1083 43.1086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732-0.6124 ( 1592 PWs) bands (ev): 6.6284 6.6284 6.9705 6.9705 17.5040 17.5040 17.8586 17.8586 23.9579 23.9579 24.4745 24.4745 30.4311 30.4311 32.0878 32.0878 35.5660 35.5660 36.5781 36.5781 40.5913 40.5913 42.1235 42.1235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1592 PWs) bands (ev): 2.0789 2.0789 13.0255 13.0255 19.1720 19.1720 20.9734 20.9734 22.8039 22.8039 28.0264 28.0264 28.4741 28.4741 30.6400 30.6400 31.2269 31.2269 35.8011 35.8011 36.2463 36.2463 41.1532 41.1532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0408 ( 1596 PWs) bands (ev): 1.6718 1.6718 13.9837 13.9837 18.4037 18.4037 22.2041 22.2041 24.7729 24.7729 26.5153 26.5153 27.7858 27.7858 31.2910 31.2910 32.4537 32.4537 32.6274 32.6274 36.5683 36.5683 39.5105 39.5105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.0816 ( 1593 PWs) bands (ev): 1.7515 1.7515 14.7032 14.7032 17.7139 17.7139 21.0990 21.0990 22.5593 22.5593 28.7790 28.7790 29.3574 29.3574 29.8756 29.8756 32.9164 32.9164 34.6762 34.6762 37.0700 37.0700 38.2529 38.2529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.2041 ( 1598 PWs) bands (ev): 2.3159 2.3159 14.4405 14.4405 17.8748 17.8748 19.1375 19.1375 19.9790 19.9790 28.0572 28.0572 31.4510 31.4510 32.0207 32.0207 33.0669 33.0669 37.1954 37.1954 37.6467 37.6467 38.8906 38.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.3266 ( 1603 PWs) bands (ev): 3.3564 3.3564 13.1496 13.1496 16.3629 16.3629 17.7627 17.7627 20.0240 20.0240 28.0653 28.0653 30.3064 30.3064 34.0150 34.0150 34.5472 34.5472 38.4267 38.4267 39.3247 39.3247 40.9055 40.9055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.7757 ( 1609 PWs) bands (ev): 4.8508 4.8508 10.8525 10.8525 15.7291 15.7291 16.1223 16.1223 21.3297 21.3297 28.6626 28.6626 29.3800 29.3800 34.3256 34.3256 35.3848 35.3848 39.3703 39.3703 40.3259 40.3259 41.7274 41.7274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.6532 ( 1597 PWs) bands (ev): 6.7365 6.7365 8.3872 8.3872 14.8285 14.8285 16.1835 16.1835 22.5372 22.5372 27.1479 27.1479 31.6943 31.6943 33.8262 33.8262 35.5795 35.5795 36.7284 36.7284 41.1595 41.1596 42.4241 42.4242 occupation numbers 1.0000 1.0000 1.0000 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 = 0.1000 0.2887-0.5307 ( 1598 PWs) bands (ev): 6.1385 6.1385 8.9319 8.9319 14.3341 14.3341 17.1054 17.1054 23.8012 23.8012 25.6629 25.6629 32.4737 32.4737 33.5982 33.5982 35.3626 35.3626 36.3707 36.3707 38.8612 38.8612 42.6728 42.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.4082 ( 1591 PWs) bands (ev): 4.3315 4.3315 10.8960 10.8960 14.9016 14.9016 18.5497 18.5497 23.9471 23.9471 25.3578 25.3578 31.1293 31.1293 32.2457 32.2457 35.3584 35.3584 37.1570 37.1570 38.8923 38.8923 40.8380 40.8380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1597 PWs) bands (ev): 2.9692 2.9692 12.1193 12.1193 16.9485 16.9485 20.4623 20.4623 22.1639 22.1639 27.0705 27.0705 29.8261 29.8261 31.1539 31.1539 33.1208 33.1208 35.9808 35.9808 40.0201 40.0201 40.6319 40.6320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4041-0.2041 ( 1597 PWs) bands (ev): 3.6212 3.6212 9.9637 9.9637 19.3928 19.3928 21.0046 21.0046 21.5850 21.5850 26.5987 26.5987 27.9789 27.9789 29.8694 29.8694 33.4739 33.4739 38.0640 38.0640 39.1144 39.1144 43.6035 43.6036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4041-0.0816 ( 1605 PWs) bands (ev): 3.0563 3.0563 10.9177 10.9177 18.3274 18.3274 22.7207 22.7207 23.0397 23.0397 24.8380 24.8380 27.6785 27.6785 30.8412 30.8412 34.2915 34.2915 34.4570 34.4570 39.2777 39.2777 42.6111 42.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1597 PWs) bands (ev): 2.9692 2.9692 12.1193 12.1193 16.9485 16.9485 20.4623 20.4623 22.1639 22.1639 27.0705 27.0705 29.8261 29.8261 31.1539 31.1539 33.1208 33.1208 35.9808 35.9808 40.0201 40.0201 40.6319 40.6319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1633 ( 1603 PWs) bands (ev): 3.3564 3.3564 13.1496 13.1496 16.3629 16.3629 17.7627 17.7627 20.0240 20.0240 28.0653 28.0653 30.3064 30.3064 34.0150 34.0150 34.5472 34.5472 38.4267 38.4267 39.3247 39.3247 40.9055 40.9055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.2858 ( 1605 PWs) bands (ev): 4.2001 4.2001 13.2045 13.2045 15.4142 15.4142 16.8018 16.8018 18.0632 18.0632 26.9831 26.9831 33.0985 33.0985 34.3481 34.3481 37.0298 37.0298 39.7466 39.7466 41.2811 41.2811 41.5212 41.5212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.8165 ( 1607 PWs) bands (ev): 5.4501 5.4501 12.2042 12.2042 13.6593 13.6593 15.5199 15.5199 19.2096 19.2096 27.2470 27.2470 32.0251 32.0251 36.2104 36.2104 38.2733 38.2733 40.6078 40.6078 41.0723 41.0723 42.3916 42.3917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.6940 ( 1613 PWs) bands (ev): 6.9524 6.9524 10.2205 10.2205 12.5911 12.5911 15.2365 15.2365 20.8120 20.8120 28.8524 28.8524 30.2413 30.2413 36.1665 36.1665 36.9400 36.9400 39.7204 39.7204 42.0471 42.0472 43.2527 43.2531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.5715 ( 1606 PWs) bands (ev): 7.9230 7.9230 8.4026 8.4026 12.6664 12.6664 15.8701 15.8701 22.2924 22.2924 28.1086 28.1086 31.5784 31.5784 34.3876 34.3876 35.4407 35.4407 38.6677 38.6677 40.5381 40.5381 42.9735 42.9735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.4491 ( 1598 PWs) bands (ev): 6.1385 6.1385 8.9319 8.9319 14.3341 14.3341 17.1054 17.1054 23.8012 23.8012 25.6629 25.6629 32.4737 32.4737 33.5982 33.5982 35.3626 35.3626 36.3707 36.3707 38.8612 38.8612 42.6728 42.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.3266 ( 1604 PWs) bands (ev): 4.6563 4.6563 9.3359 9.3359 17.0176 17.0176 18.8490 18.8490 23.1279 23.1279 25.5249 25.5249 30.2393 30.2393 32.4353 32.4353 33.2402 33.2402 38.0717 38.0717 39.6972 39.6972 43.1080 43.1080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1633 ( 1593 PWs) bands (ev): 5.6196 5.6196 7.2488 7.2488 19.5554 19.5554 20.1711 20.1711 22.3477 22.3477 25.1173 25.1173 27.8263 27.8263 29.6098 29.6098 36.2312 36.2312 39.0698 39.0698 40.8068 40.8068 42.3764 42.3764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1604 PWs) bands (ev): 4.9110 4.9110 8.0934 8.0934 18.7376 18.7376 21.2147 21.2147 23.3768 23.3768 23.9795 23.9795 27.6742 27.6742 30.0087 30.0087 36.8060 36.8060 37.1174 37.1174 39.8113 39.8113 42.9705 42.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1604 PWs) bands (ev): 4.6563 4.6563 9.3359 9.3359 17.0176 17.0176 18.8490 18.8490 23.1279 23.1279 25.5249 25.5249 30.2393 30.2393 32.4353 32.4353 33.2402 33.2402 38.0717 38.0717 39.6972 39.6972 43.1080 43.1088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5307 ( 1609 PWs) bands (ev): 4.8508 4.8508 10.8525 10.8525 15.7291 15.7291 16.1223 16.1223 21.3297 21.3297 28.6626 28.6626 29.3800 29.3800 34.3256 34.3256 35.3848 35.3848 39.3703 39.3703 40.3259 40.3259 41.7274 41.7275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.6532 ( 1607 PWs) bands (ev): 5.4501 5.4501 12.2042 12.2042 13.6593 13.6593 15.5199 15.5199 19.2096 19.2096 27.2470 27.2470 32.0251 32.0251 36.2104 36.2104 38.2733 38.2733 40.6078 40.6078 41.0723 41.0723 42.3916 42.3916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.4491 ( 1606 PWs) bands (ev): 6.3044 6.3044 11.9631 11.9631 12.6147 12.6147 16.1845 16.1845 17.4780 17.4780 26.4300 26.4300 34.5334 34.5334 36.0421 36.0421 40.0736 40.0736 41.0194 41.0194 41.7676 41.7677 42.9607 42.9607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.3266 ( 1606 PWs) bands (ev): 6.9600 6.9600 11.4531 11.4531 11.9256 11.9256 15.2075 15.2075 18.9237 18.9237 26.9702 26.9702 33.0276 33.0276 37.1125 37.1125 38.5519 38.5519 41.4175 41.4175 42.1597 42.1597 43.6805 43.6805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.2041 ( 1613 PWs) bands (ev): 6.9524 6.9524 10.2205 10.2205 12.5911 12.5911 15.2365 15.2365 20.8120 20.8120 28.8524 28.8524 30.2413 30.2413 36.1665 36.1665 36.9400 36.9400 39.7204 39.7204 42.0471 42.0471 43.2526 43.2526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.0816 ( 1597 PWs) bands (ev): 6.7365 6.7365 8.3872 8.3872 14.8285 14.8285 16.1835 16.1835 22.5372 22.5372 27.1479 27.1479 31.6943 31.6943 33.8262 33.8262 35.5795 35.5795 36.7284 36.7284 41.1596 41.1596 42.4241 42.4242 occupation numbers 1.0000 1.0000 1.0000 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 = 0.1000-0.6351 0.0408 ( 1592 PWs) bands (ev): 6.6284 6.6284 6.9705 6.9705 17.5040 17.5040 17.8586 17.8586 23.9579 23.9579 24.4745 24.4745 30.4311 30.4311 32.0878 32.0878 35.5660 35.5660 36.5781 36.5781 40.5913 40.5913 42.1235 42.1235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1598 PWs) bands (ev): 3.6827 3.6827 11.4655 11.4655 17.7450 17.7450 18.1604 18.1604 19.9966 19.9966 29.2785 29.2785 29.7926 29.7926 31.6965 31.6965 33.2357 33.2357 39.3174 39.3174 40.3445 40.3445 42.0141 42.0142 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 k = 0.2000 0.3464-0.1225 ( 1597 PWs) bands (ev): 2.9692 2.9692 12.1193 12.1193 16.9485 16.9485 20.4623 20.4623 22.1639 22.1639 27.0705 27.0705 29.8261 29.8261 31.1539 31.1539 33.1208 33.1208 35.9808 35.9808 40.0201 40.0201 40.6319 40.6319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 1588 PWs) bands (ev): 2.7297 2.7297 12.4984 12.4984 16.2497 16.2497 22.4810 22.4810 23.7028 23.7028 24.7591 24.7591 29.3602 29.3602 31.7015 31.7015 33.1903 33.1903 34.5441 34.5441 39.1792 39.1792 40.3707 40.3707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.8573 ( 1609 PWs) bands (ev): 4.8508 4.8508 10.8525 10.8525 15.7291 15.7291 16.1223 16.1223 21.3297 21.3297 28.6626 28.6626 29.3800 29.3800 34.3256 34.3256 35.3848 35.3848 39.3703 39.3703 40.3259 40.3259 41.7274 41.7274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 1606 PWs) bands (ev): 6.4214 6.4214 9.9364 9.9364 13.9781 13.9781 14.5960 14.5960 23.4133 23.4133 26.9987 26.9987 30.3870 30.3870 35.3143 35.3143 37.0863 37.0863 37.5637 37.5637 41.1748 41.1748 42.0227 42.0227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.6124 ( 1596 PWs) bands (ev): 8.0615 8.0615 8.4825 8.4825 13.5784 13.5784 13.9079 13.9079 25.1430 25.1430 25.4662 25.4662 32.4970 32.4970 32.5671 32.5671 37.4890 37.4890 38.1521 38.1521 42.6302 42.6302 42.6829 42.6829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1593 PWs) bands (ev): 5.4981 5.4981 8.6933 8.6933 16.5913 16.5913 18.3253 18.3253 20.8394 20.8394 28.1274 28.1274 30.4762 30.4762 32.0817 32.0817 33.7044 33.7044 39.5351 39.5351 40.5587 40.5587 42.7090 42.7090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3085 0.3085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.2449 ( 1604 PWs) bands (ev): 4.6563 4.6563 9.3359 9.3359 17.0176 17.0176 18.8490 18.8490 23.1279 23.1279 25.5249 25.5249 30.2393 30.2393 32.4353 32.4353 33.2402 33.2402 38.0717 38.0717 39.6972 39.6972 43.1080 43.1080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.3674 ( 1596 PWs) bands (ev): 4.2632 4.2632 10.2146 10.2146 15.4771 15.4771 20.6206 20.6206 23.1144 23.1144 25.2175 25.2175 29.9241 29.9241 33.4348 33.4348 34.6735 34.6735 35.0165 35.0165 39.0515 39.0515 41.7581 41.7581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1591 PWs) bands (ev): 4.3315 4.3315 10.8960 10.8960 14.9016 14.9016 18.5497 18.5497 23.9471 23.9471 25.3578 25.3578 31.1293 31.1293 32.2457 32.2457 35.3584 35.3584 37.1570 37.1570 38.8923 38.8923 40.8380 40.8380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1609 PWs) bands (ev): 4.8508 4.8508 10.8525 10.8525 15.7291 15.7291 16.1223 16.1223 21.3297 21.3297 28.6626 28.6626 29.3800 29.3800 34.3256 34.3256 35.3848 35.3848 39.3703 39.3703 40.3259 40.3259 41.7274 41.7274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.4899 ( 1609 PWs) bands (ev): 5.7745 5.7745 10.5169 10.5169 13.9621 13.9621 17.0105 17.0105 19.2121 19.2121 28.6341 28.6341 31.3829 31.3829 33.7278 33.7278 37.4504 37.4504 40.2916 40.2916 40.8661 40.8661 42.6811 42.6812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0742 0.0742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.3674 ( 1613 PWs) bands (ev): 6.9524 6.9524 10.2205 10.2205 12.5911 12.5911 15.2365 15.2365 20.8120 20.8120 28.8524 28.8524 30.2413 30.2413 36.1665 36.1665 36.9400 36.9400 39.7204 39.7204 42.0471 42.0472 43.2527 43.2530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.2449 ( 1612 PWs) bands (ev): 7.9255 7.9255 9.6347 9.6347 12.3498 12.3498 13.7426 13.7426 23.1786 23.1786 28.0050 28.0050 30.1245 30.1245 34.1730 34.1730 38.2242 38.2242 39.9996 39.9996 43.3585 43.3585 43.4761 43.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.1225 ( 1596 PWs) bands (ev): 8.0615 8.0615 8.4825 8.4825 13.5784 13.5784 13.9079 13.9079 25.1430 25.1430 25.4662 25.4662 32.4970 32.4970 32.5671 32.5671 37.4890 37.4890 38.1521 38.1521 42.6302 42.6303 42.6828 42.6829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1597 PWs) bands (ev): 6.7365 6.7365 8.3872 8.3872 14.8285 14.8285 16.1835 16.1835 22.5372 22.5372 27.1479 27.1479 31.6943 31.6943 33.8262 33.8262 35.5795 35.5795 36.7284 36.7284 41.1595 41.1595 42.4241 42.4241 occupation numbers 1.0000 1.0000 1.0000 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 = 0.2000-0.5774 0.0816 ( 1596 PWs) bands (ev): 6.2427 6.2427 7.7503 7.7503 15.7155 15.7155 19.2274 19.2274 21.8406 21.8406 26.6337 26.6337 30.1974 30.1974 33.5584 33.5584 35.3828 35.3828 36.9546 36.9546 37.6106 37.6106 44.1249 44.1250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1592 PWs) bands (ev): 6.6284 6.6284 6.9705 6.9705 17.5040 17.5040 17.8586 17.8586 23.9579 23.9579 24.4745 24.4745 30.4311 30.4311 32.0878 32.0878 35.5660 35.5660 36.5781 36.5781 40.5913 40.5913 42.1235 42.1235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1598 PWs) bands (ev): 6.1385 6.1385 8.9319 8.9319 14.3341 14.3341 17.1054 17.1054 23.8012 23.8012 25.6630 25.6630 32.4737 32.4737 33.5982 33.5982 35.3626 35.3626 36.3707 36.3707 38.8612 38.8612 42.6728 42.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 1606 PWs) bands (ev): 6.4214 6.4214 9.9364 9.9364 13.9781 13.9781 14.5960 14.5960 23.4133 23.4133 26.9987 26.9987 30.3870 30.3870 35.3143 35.3143 37.0863 37.0863 37.5637 37.5637 41.1748 41.1748 42.0227 42.0227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.5307 ( 1613 PWs) bands (ev): 6.9524 6.9524 10.2205 10.2205 12.5911 12.5911 15.2365 15.2365 20.8120 20.8120 28.8524 28.8524 30.2413 30.2413 36.1665 36.1665 36.9400 36.9400 39.7204 39.7204 42.0471 42.0472 43.2526 43.2529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 1604 PWs) bands (ev): 7.2821 7.2821 10.2046 10.2046 11.7875 11.7875 16.7032 16.7032 18.9345 18.9345 28.3764 28.3764 32.2582 32.2582 35.1094 35.1094 38.3131 38.3131 39.1988 39.1988 41.8549 41.8549 43.8404 43.8404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.6351 0.0408 ( 1605 PWs) bands (ev): 7.5414 7.5414 8.1167 8.1167 13.1950 13.1950 17.7143 17.7143 20.3422 20.3422 29.4996 29.4996 31.2492 31.2492 33.2350 33.2350 36.6570 36.6570 37.7104 37.7104 38.9253 38.9253 43.7180 43.7182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1597 PWs) bands (ev): 6.7365 6.7365 8.3872 8.3872 14.8285 14.8285 16.1835 16.1835 22.5372 22.5372 27.1479 27.1479 31.6943 31.6943 33.8262 33.8262 35.5795 35.5795 36.7284 36.7284 41.1595 41.1595 42.4241 42.4241 occupation numbers 1.0000 1.0000 1.0000 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 = 0.3000-0.6351 0.2858 ( 1598 PWs) bands (ev): 6.1385 6.1385 8.9319 8.9319 14.3341 14.3341 17.1054 17.1054 23.8012 23.8012 25.6630 25.6630 32.4737 32.4737 33.5982 33.5982 35.3626 35.3626 36.3707 36.3707 38.8612 38.8612 42.6728 42.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.4082 ( 1596 PWs) bands (ev): 5.9280 5.9280 9.2716 9.2716 13.5536 13.5536 18.9223 18.9223 21.6089 21.6089 27.4367 27.4367 31.8612 31.8612 34.4943 34.4943 35.1863 35.1863 35.7476 35.7476 37.8958 37.8958 41.7044 41.7044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.6351-0.3266 ( 1606 PWs) bands (ev): 7.9230 7.9230 8.4026 8.4026 12.6664 12.6664 15.8701 15.8701 22.2924 22.2924 28.1086 28.1086 31.5784 31.5784 34.3876 34.3876 35.4407 35.4407 38.6677 38.6677 40.5381 40.5381 42.9735 42.9735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.6351-0.2041 ( 1596 PWs) bands (ev): 8.0615 8.0615 8.4825 8.4825 13.5784 13.5784 13.9079 13.9079 25.1430 25.1430 25.4662 25.4662 32.4970 32.4970 32.5671 32.5671 37.4890 37.4890 38.1521 38.1521 42.6302 42.6302 42.6829 42.6830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 33.6935 ev ! total energy = -66.61792191 Ry Harris-Foulkes estimate = -66.61792191 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 40.45129334 Ry hartree contribution = 1.00447645 Ry xc contribution = -17.42943436 Ry ewald contribution = -90.64421283 Ry smearing contrib. (-TS) = -0.00004450 Ry convergence has been achieved in 6 iterations Writing output data file CsBr.save init_run : 1.19s CPU 1.53s WALL ( 1 calls) electrons : 26.03s CPU 30.80s WALL ( 1 calls) Called by init_run: wfcinit : 0.90s CPU 0.99s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 23.76s CPU 27.96s WALL ( 6 calls) sum_band : 1.71s CPU 1.75s WALL ( 6 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.01s WALL ( 7 calls) newd : 0.62s CPU 0.62s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.08s WALL ( 1508 calls) cegterg : 22.60s CPU 23.03s WALL ( 696 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.06s WALL ( 696 calls) addusdens : 0.00s CPU 0.01s WALL ( 6 calls) Called by *egterg: h_psi : 12.06s CPU 12.40s WALL ( 4118 calls) s_psi : 0.18s CPU 0.17s WALL ( 4118 calls) g_psi : 0.03s CPU 0.03s WALL ( 3306 calls) cdiaghg : 9.55s CPU 9.59s WALL ( 4002 calls) cegterg:over : 0.56s CPU 0.58s WALL ( 3306 calls) cegterg:upda : 0.40s CPU 0.45s WALL ( 3306 calls) cegterg:last : 0.17s CPU 0.21s WALL ( 862 calls) cdiaghg:chol : 0.47s CPU 0.51s WALL ( 4002 calls) cdiaghg:inve : 0.11s CPU 0.13s WALL ( 4002 calls) cdiaghg:para : 0.64s CPU 0.67s WALL ( 8004 calls) Called by h_psi: h_psi:vloc : 10.42s CPU 10.67s WALL ( 4118 calls) h_psi:vnl : 1.62s CPU 1.71s WALL ( 4118 calls) add_vuspsi : 1.10s CPU 1.13s WALL ( 4118 calls) General routines calbec : 0.65s CPU 0.70s WALL ( 4814 calls) fft : 0.01s CPU 0.01s WALL ( 129 calls) fftw : 11.26s CPU 11.57s WALL ( 271856 calls) Parallel routines fft_scatter : 5.59s CPU 5.84s WALL ( 271985 calls) PWSCF : 29.50s CPU 42.46s WALL This run was terminated on: 16: 1:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=