Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:30:56 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 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 56 20 6 1653 368 63 Max 57 21 7 1656 386 65 Sum 2017 745 235 59535 13539 2277 bravais-lattice index = 14 lattice parameter (alat) = 5.7859 a.u. unit-cell volume = 136.9620 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 5.785911 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 C read from file: /users/gautes/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 Be 4.00 9.01220 Be( 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 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: 59535 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 13539 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 112, 20) NL pseudopotentials 0.04 Mb ( 56, 42) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1655) G-vector shells 0.00 Mb ( 443) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 112, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.03 Mb ( 42, 2, 20) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 11.99965, renormalised to 12.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 13.3 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 5.1 secs total energy = -71.26310600 Ry Harris-Foulkes estimate = -71.43998758 Ry estimated scf accuracy < 0.26847121 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 2.7 total cpu time spent up to now is 8.0 secs total energy = -71.34600991 Ry Harris-Foulkes estimate = -71.41073429 Ry estimated scf accuracy < 0.12697806 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 2.0 total cpu time spent up to now is 10.6 secs total energy = -71.36952722 Ry Harris-Foulkes estimate = -71.36958323 Ry estimated scf accuracy < 0.00088719 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-06, avg # of iterations = 3.7 total cpu time spent up to now is 14.1 secs total energy = -71.36988454 Ry Harris-Foulkes estimate = -71.36994864 Ry estimated scf accuracy < 0.00014113 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 2.0 total cpu time spent up to now is 16.5 secs total energy = -71.36990106 Ry Harris-Foulkes estimate = -71.36990369 Ry estimated scf accuracy < 0.00000520 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-08, avg # of iterations = 2.9 total cpu time spent up to now is 19.6 secs total energy = -71.36990345 Ry Harris-Foulkes estimate = -71.36990367 Ry estimated scf accuracy < 0.00000040 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-09, avg # of iterations = 2.0 total cpu time spent up to now is 21.9 secs total energy = -71.36990350 Ry Harris-Foulkes estimate = -71.36990350 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 3.0 total cpu time spent up to now is 24.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1687 PWs) bands (ev): -89.7130 -89.7130 -89.6769 -89.6769 -5.0466 -5.0466 9.9612 9.9612 9.9702 9.9702 9.9702 9.9702 14.1056 14.1056 14.1078 14.1078 14.1078 14.1078 16.7333 16.7333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1225 ( 1705 PWs) bands (ev): -89.7120 -89.7120 -89.6777 -89.6777 -4.8873 -4.8873 8.6477 8.6477 9.6608 9.6608 9.6664 9.6664 14.5490 14.5490 14.5509 14.5509 14.9340 14.9340 17.1120 17.1120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1690 PWs) bands (ev): -89.7094 -89.7094 -89.6802 -89.6802 -4.4158 -4.4158 6.3210 6.3210 9.0763 9.0763 9.0814 9.0814 15.2900 15.2900 15.2922 15.2922 15.8393 15.8393 18.0951 18.0951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1682 PWs) bands (ev): -89.7053 -89.7053 -89.6841 -89.6841 -3.6613 -3.6613 4.0338 4.0338 8.5645 8.5645 8.5694 8.5694 15.4400 15.4400 15.4418 15.4418 16.4316 16.4316 19.0117 19.0117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1685 PWs) bands (ev): -89.7002 -89.7002 -89.6890 -89.6890 -2.7419 -2.7419 2.1439 2.1439 8.2434 8.2434 8.2482 8.2482 15.1470 15.1470 15.1483 15.1483 16.8438 16.8438 19.5867 19.5867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1694 PWs) bands (ev): -89.6946 -89.6946 -89.6946 -89.6946 -2.1878 -2.1878 1.2595 1.2595 8.1360 8.1360 8.1408 8.1408 14.9883 14.9883 14.9895 14.9895 16.9998 16.9998 19.7887 19.7887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1705 PWs) bands (ev): -89.7120 -89.7120 -89.6777 -89.6777 -4.8873 -4.8873 8.6477 8.6477 9.6608 9.6608 9.6664 9.6664 14.5490 14.5490 14.5509 14.5509 14.9340 14.9340 17.1120 17.1120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1695 PWs) bands (ev): -89.7118 -89.7118 -89.6780 -89.6780 -4.8347 -4.8347 9.0339 9.0339 9.0384 9.0384 9.2774 9.2774 14.2525 14.2525 15.2435 15.2435 15.2438 15.2438 16.9289 16.9289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 1696 PWs) bands (ev): -89.7098 -89.7098 -89.6798 -89.6798 -4.4682 -4.4682 7.0995 7.0995 8.3319 8.3319 9.0977 9.0977 14.7173 14.7173 16.1457 16.1457 16.1606 16.1606 16.9405 16.9405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1683 PWs) bands (ev): -89.7063 -89.7063 -89.6831 -89.6831 -3.8077 -3.8077 4.8358 4.8358 7.8275 7.8275 8.5993 8.5993 15.0449 15.0449 16.5361 16.5361 16.7101 16.7101 17.6462 17.6462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1683 PWs) bands (ev): -89.7017 -89.7017 -89.6875 -89.6875 -2.9277 -2.9277 2.8216 2.8216 7.6112 7.6112 8.0173 8.0173 14.8420 14.8420 16.2342 16.2342 17.2639 17.2639 19.0153 19.0153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1689 PWs) bands (ev): -89.6964 -89.6964 -89.6927 -89.6927 -2.1579 -2.1579 1.5170 1.5170 7.5440 7.5440 7.6931 7.6931 14.8183 14.8183 15.8070 15.8070 17.5021 17.5021 20.0783 20.0783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1681 PWs) bands (ev): -89.6981 -89.6981 -89.6910 -89.6910 -2.3540 -2.3540 1.8190 1.8190 7.2826 7.2826 8.0427 8.0427 15.1250 15.1250 15.6060 15.6060 17.4225 17.4225 20.0677 20.0677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.4082 ( 1684 PWs) bands (ev): -89.7032 -89.7032 -89.6861 -89.6861 -3.2342 -3.2342 3.4358 3.4358 7.2930 7.2930 8.5967 8.5967 15.6328 15.6328 15.6419 15.6419 17.0918 17.0918 19.2084 19.2084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1679 PWs) bands (ev): -89.7075 -89.7075 -89.6819 -89.6819 -4.0573 -4.0573 5.5491 5.5491 7.6082 7.6082 9.2421 9.2421 15.4157 15.4157 15.9015 15.9015 16.7204 16.7204 18.0072 18.0072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1701 PWs) bands (ev): -89.7106 -89.7106 -89.6791 -89.6791 -4.6242 -4.6242 7.6220 7.6220 8.3444 8.3444 9.7355 9.7355 14.7157 14.7157 15.4470 15.4470 15.8425 15.8425 17.3834 17.3834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.0816 ( 1690 PWs) bands (ev): -89.7094 -89.7094 -89.6802 -89.6802 -4.4158 -4.4158 6.3210 6.3210 9.0763 9.0763 9.0814 9.0814 15.2900 15.2900 15.2922 15.2922 15.8393 15.8393 18.0951 18.0951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1696 PWs) bands (ev): -89.7098 -89.7098 -89.6798 -89.6798 -4.4682 -4.4682 7.0995 7.0995 8.3319 8.3319 9.0977 9.0977 14.7173 14.7173 16.1457 16.1457 16.1606 16.1606 16.9405 16.9405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1688 PWs) bands (ev): -89.7086 -89.7086 -89.6809 -89.6809 -4.2122 -4.2122 7.5299 7.5299 7.5331 7.5331 7.7315 7.7315 14.6424 14.6424 15.3123 15.3123 17.3340 17.3340 17.3361 17.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2858 ( 1686 PWs) bands (ev): -89.7061 -89.7061 -89.6832 -89.6832 -3.6619 -3.6619 5.6657 5.6657 6.9572 6.9572 7.5275 7.5275 14.4078 14.4078 15.3588 15.3588 18.1396 18.1396 18.2392 18.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1685 PWs) bands (ev): -89.7025 -89.7025 -89.6867 -89.6867 -2.8708 -2.8708 3.7267 3.7267 6.7054 6.7054 6.9270 6.9270 14.0961 14.0961 16.9472 16.9472 18.1751 18.1751 18.7413 18.7413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1685 PWs) bands (ev): -89.6981 -89.6981 -89.6910 -89.6910 -2.0447 -2.0447 2.2291 2.2291 6.2546 6.2546 6.7988 6.7988 14.1793 14.1793 17.7770 17.7770 18.9186 18.9186 19.1166 19.1166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1694 PWs) bands (ev): -89.6957 -89.6957 -89.6934 -89.6934 -1.8623 -1.8623 1.9334 1.9334 5.7775 5.7775 7.2187 7.2187 14.5628 14.5628 17.4162 17.4162 18.7994 18.7994 20.9173 20.9173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1689 PWs) bands (ev): -89.7003 -89.7003 -89.6888 -89.6888 -2.5736 -2.5736 3.0662 3.0662 5.6435 5.6435 7.9004 7.9004 15.1561 15.1561 17.2141 17.2141 18.3907 18.3907 20.0471 20.0472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1684 PWs) bands (ev): -89.7044 -89.7044 -89.6849 -89.6849 -3.4157 -3.4157 4.5818 4.5818 6.1174 6.1174 8.6910 8.6910 15.7613 15.7613 16.5287 16.5287 17.8365 17.8365 18.5374 18.5374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2041 ( 1679 PWs) bands (ev): -89.7075 -89.7075 -89.6819 -89.6819 -4.0573 -4.0573 5.5491 5.5491 7.6082 7.6082 9.2421 9.2421 15.4157 15.4157 15.9015 15.9015 16.7204 16.7204 18.0072 18.0072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1682 PWs) bands (ev): -89.7053 -89.7053 -89.6841 -89.6841 -3.6613 -3.6613 4.0338 4.0338 8.5645 8.5645 8.5694 8.5694 15.4400 15.4400 15.4418 15.4418 16.4316 16.4316 19.0117 19.0117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1683 PWs) bands (ev): -89.7063 -89.7063 -89.6831 -89.6831 -3.8077 -3.8077 4.8358 4.8358 7.8275 7.8275 8.5993 8.5993 15.0449 15.0449 16.5361 16.5361 16.7101 16.7101 17.6462 17.6462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1686 PWs) bands (ev): -89.7061 -89.7061 -89.6832 -89.6832 -3.6619 -3.6619 5.6657 5.6657 6.9572 6.9572 7.5275 7.5275 14.4078 14.4078 15.3588 15.3588 18.1396 18.1396 18.2392 18.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1696 PWs) bands (ev): -89.7048 -89.7048 -89.6844 -89.6844 -3.2350 -3.2350 5.8823 5.8823 6.2905 6.2905 6.2931 6.2931 13.0426 13.0426 15.1428 15.1428 19.5552 19.5552 19.5587 19.5587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1683 PWs) bands (ev): -89.7025 -89.7025 -89.6866 -89.6866 -2.5737 -2.5737 4.4944 4.4944 5.8036 5.8036 5.9519 5.9519 12.7112 12.7112 15.7544 15.7544 20.2466 20.2466 20.3943 20.3943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1683 PWs) bands (ev): -89.6994 -89.6994 -89.6896 -89.6896 -1.8279 -1.8279 3.1950 3.1950 4.9870 4.9870 5.9739 5.9739 13.1433 13.1433 17.1975 17.1975 20.2032 20.2032 20.7109 20.7109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1680 PWs) bands (ev): -89.6958 -89.6958 -89.6931 -89.6931 -1.4353 -1.4353 2.5440 2.5440 4.3809 4.3809 6.3521 6.3521 13.7597 13.7597 19.3120 19.3120 19.9167 19.9167 20.6481 20.6481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1692 PWs) bands (ev): -89.6968 -89.6968 -89.6922 -89.6922 -1.8288 -1.8288 2.7635 2.7635 4.4731 4.4731 7.0385 7.0385 14.4471 14.4471 19.4870 19.4870 19.6062 19.6062 19.9875 19.9875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1689 PWs) bands (ev): -89.7003 -89.7003 -89.6888 -89.6888 -2.5736 -2.5736 3.0662 3.0662 5.6435 5.6435 7.9004 7.9004 15.1561 15.1561 17.2141 17.2141 18.3907 18.3907 20.0470 20.0472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1684 PWs) bands (ev): -89.7032 -89.7032 -89.6861 -89.6861 -3.2342 -3.2342 3.4358 3.4358 7.2930 7.2930 8.5967 8.5967 15.6328 15.6328 15.6419 15.6419 17.0918 17.0918 19.2084 19.2084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1685 PWs) bands (ev): -89.7002 -89.7002 -89.6890 -89.6890 -2.7419 -2.7419 2.1439 2.1439 8.2434 8.2434 8.2482 8.2482 15.1470 15.1470 15.1483 15.1483 16.8438 16.8438 19.5867 19.5867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1683 PWs) bands (ev): -89.7017 -89.7017 -89.6875 -89.6875 -2.9277 -2.9277 2.8216 2.8216 7.6112 7.6112 8.0173 8.0173 14.8420 14.8420 16.2342 16.2342 17.2639 17.2639 19.0153 19.0153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1685 PWs) bands (ev): -89.7025 -89.7025 -89.6867 -89.6867 -2.8708 -2.8708 3.7267 3.7267 6.7054 6.7054 6.9270 6.9270 14.0961 14.0961 16.9472 16.9472 18.1751 18.1751 18.7413 18.7413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1683 PWs) bands (ev): -89.7025 -89.7025 -89.6866 -89.6866 -2.5737 -2.5737 4.4944 4.4944 5.8036 5.8036 5.9519 5.9519 12.7112 12.7112 15.7544 15.7544 20.2466 20.2466 20.3943 20.3943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1692 PWs) bands (ev): -89.7017 -89.7017 -89.6873 -89.6873 -2.0900 -2.0900 4.1005 4.1005 5.5084 5.5084 5.5108 5.5108 11.6127 11.6127 15.5635 15.5635 21.7708 21.7708 21.7754 21.7754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.7757 ( 1689 PWs) bands (ev): -89.7002 -89.7002 -89.6887 -89.6887 -1.5695 -1.5695 3.4866 3.4866 4.7953 4.7953 5.4310 5.4310 11.8421 11.8421 16.0555 16.0555 22.3539 22.3539 22.4091 22.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 1692 PWs) bands (ev): -89.6982 -89.6982 -89.6907 -89.6907 -1.2919 -1.2919 3.5206 3.5206 3.6010 3.6010 5.7225 5.7225 12.8094 12.8094 17.3278 17.3278 22.0292 22.0292 22.0663 22.0664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1680 PWs) bands (ev): -89.6958 -89.6958 -89.6931 -89.6931 -1.4353 -1.4353 2.5440 2.5440 4.3809 4.3809 6.3521 6.3521 13.7597 13.7597 19.3120 19.3120 19.9167 19.9167 20.6481 20.6481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1694 PWs) bands (ev): -89.6957 -89.6957 -89.6934 -89.6934 -1.8623 -1.8623 1.9334 1.9334 5.7775 5.7775 7.2187 7.2187 14.5628 14.5628 17.4162 17.4162 18.7994 18.7994 20.9173 20.9173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1681 PWs) bands (ev): -89.6981 -89.6981 -89.6910 -89.6910 -2.3540 -2.3540 1.8190 1.8190 7.2826 7.2826 8.0427 8.0427 15.1250 15.1250 15.6060 15.6060 17.4225 17.4225 20.0677 20.0677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1694 PWs) bands (ev): -89.6946 -89.6946 -89.6946 -89.6946 -2.1878 -2.1878 1.2595 1.2595 8.1360 8.1360 8.1408 8.1408 14.9883 14.9883 14.9895 14.9895 16.9998 16.9998 19.7887 19.7887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1689 PWs) bands (ev): -89.6964 -89.6964 -89.6927 -89.6927 -2.1579 -2.1579 1.5170 1.5170 7.5440 7.5440 7.6931 7.6931 14.8183 14.8183 15.8070 15.8070 17.5021 17.5021 20.0783 20.0783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1685 PWs) bands (ev): -89.6981 -89.6981 -89.6910 -89.6910 -2.0447 -2.0447 2.2291 2.2291 6.2546 6.2546 6.7988 6.7988 14.1793 14.1793 17.7770 17.7770 18.9186 18.9186 19.1166 19.1166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1683 PWs) bands (ev): -89.6994 -89.6994 -89.6896 -89.6896 -1.8279 -1.8279 3.1950 3.1950 4.9870 4.9870 5.9739 5.9739 13.1433 13.1433 17.1975 17.1975 20.2032 20.2032 20.7109 20.7109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1689 PWs) bands (ev): -89.7002 -89.7002 -89.6887 -89.6887 -1.5695 -1.5695 3.4866 3.4866 4.7953 4.7953 5.4310 5.4310 11.8421 11.8421 16.0555 16.0555 22.3539 22.3539 22.4091 22.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1692 PWs) bands (ev): -89.7005 -89.7005 -89.6884 -89.6884 -1.4422 -1.4422 3.2135 3.2135 5.2428 5.2428 5.2451 5.2451 11.1457 11.1457 15.7283 15.7283 23.2133 23.2134 23.2193 23.2193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.1225 ( 1696 PWs) bands (ev): -89.7098 -89.7098 -89.6798 -89.6798 -4.4682 -4.4682 7.0995 7.0995 8.3319 8.3319 9.0977 9.0977 14.7173 14.7173 16.1457 16.1457 16.1606 16.1606 16.9405 16.9405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1701 PWs) bands (ev): -89.7106 -89.7106 -89.6791 -89.6791 -4.6242 -4.6242 7.6220 7.6220 8.3444 8.3444 9.7355 9.7355 14.7157 14.7157 15.4470 15.4470 15.8425 15.8425 17.3834 17.3834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2449 ( 1684 PWs) bands (ev): -89.7075 -89.7075 -89.6820 -89.6820 -4.0077 -4.0077 6.0578 6.0578 7.0710 7.0710 8.7311 8.7311 15.2719 15.2719 16.0970 16.0970 16.6315 16.6315 17.6015 17.6015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674 ( 1688 PWs) bands (ev): -89.7039 -89.7039 -89.6854 -89.6854 -3.2760 -3.2760 4.2293 4.2293 6.4860 6.4860 8.1129 8.1129 15.3538 15.3538 16.6050 16.6050 17.0315 17.0315 18.5853 18.5853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1692 PWs) bands (ev): -89.6994 -89.6994 -89.6897 -89.6897 -2.3994 -2.3994 2.5082 2.5082 6.3870 6.3870 7.4347 7.4347 15.1079 15.1079 16.3892 16.3892 18.4815 18.4815 19.4238 19.4238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1692 PWs) bands (ev): -89.6945 -89.6945 -89.6945 -89.6945 -1.8879 -1.8879 1.6990 1.6990 6.4656 6.4656 7.0797 7.0797 15.0464 15.0464 16.2316 16.2316 18.7673 18.7673 20.5991 20.5991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1683 PWs) bands (ev): -89.7063 -89.7063 -89.6831 -89.6831 -3.8077 -3.8077 4.8358 4.8358 7.8275 7.8275 8.5993 8.5993 15.0449 15.0449 16.5361 16.5361 16.7101 16.7101 17.6462 17.6462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1679 PWs) bands (ev): -89.7075 -89.7075 -89.6819 -89.6819 -4.0573 -4.0573 5.5491 5.5491 7.6082 7.6082 9.2421 9.2421 15.4157 15.4157 15.9015 15.9015 16.7204 16.7204 18.0072 18.0072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1684 PWs) bands (ev): -89.7075 -89.7075 -89.6820 -89.6820 -4.0077 -4.0077 6.0578 6.0578 7.0710 7.0710 8.7311 8.7311 15.2719 15.2719 16.0970 16.0970 16.6315 16.6315 17.6015 17.6015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 1686 PWs) bands (ev): -89.7061 -89.7061 -89.6832 -89.6832 -3.6619 -3.6619 5.6657 5.6657 6.9572 6.9572 7.5275 7.5275 14.4078 14.4078 15.3588 15.3588 18.1396 18.1396 18.2392 18.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1687 PWs) bands (ev): -89.7036 -89.7036 -89.6856 -89.6856 -3.0470 -3.0470 4.7869 4.7869 5.9537 5.9537 6.9572 6.9572 14.0304 14.0304 15.8130 15.8130 18.3484 18.3484 19.7549 19.7549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.7757 ( 1675 PWs) bands (ev): -89.7002 -89.7002 -89.6888 -89.6888 -2.2552 -2.2552 3.3950 3.3950 5.5329 5.5329 6.2773 6.2773 14.2504 14.2504 17.1915 17.1915 18.1497 18.1497 20.6352 20.6352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1686 PWs) bands (ev): -89.6963 -89.6963 -89.6926 -89.6926 -1.6110 -1.6110 2.3664 2.3664 5.2225 5.2225 6.0856 6.0856 14.6239 14.6239 17.6950 17.6950 19.4420 19.4420 20.7954 20.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1684 PWs) bands (ev): -89.6967 -89.6967 -89.6923 -89.6923 -1.7666 -1.7666 2.5480 2.5480 4.9279 4.9279 6.5633 6.5633 15.1031 15.1031 17.3702 17.3702 19.4945 19.4945 20.9844 20.9844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1684 PWs) bands (ev): -89.7006 -89.7006 -89.6885 -89.6885 -2.5238 -2.5238 3.5259 3.5259 5.2119 5.2119 7.3382 7.3382 15.5962 15.5962 17.0700 17.0700 17.5014 17.5014 20.3229 20.3229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.2858 ( 1688 PWs) bands (ev): -89.7039 -89.7039 -89.6854 -89.6854 -3.2760 -3.2760 4.2293 4.2293 6.4860 6.4860 8.1129 8.1129 15.3538 15.3538 16.6050 16.6050 17.0315 17.0315 18.5853 18.5853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1683 PWs) bands (ev): -89.7017 -89.7017 -89.6875 -89.6875 -2.9277 -2.9277 2.8216 2.8216 7.6112 7.6112 8.0173 8.0173 14.8420 14.8420 16.2342 16.2342 17.2639 17.2639 19.0153 19.0153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1684 PWs) bands (ev): -89.7032 -89.7032 -89.6861 -89.6861 -3.2342 -3.2342 3.4358 3.4358 7.2930 7.2930 8.5967 8.5967 15.6328 15.6328 15.6419 15.6419 17.0918 17.0918 19.2084 19.2084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1688 PWs) bands (ev): -89.7039 -89.7039 -89.6854 -89.6854 -3.2760 -3.2760 4.2293 4.2293 6.4860 6.4860 8.1129 8.1129 15.3538 15.3538 16.6050 16.6050 17.0315 17.0315 18.5853 18.5853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1687 PWs) bands (ev): -89.7036 -89.7036 -89.6856 -89.6856 -3.0470 -3.0470 4.7869 4.7869 5.9537 5.9537 6.9572 6.9572 14.0304 14.0304 15.8130 15.8130 18.3484 18.3484 19.7549 19.7549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.2858 ( 1683 PWs) bands (ev): -89.7025 -89.7025 -89.6866 -89.6866 -2.5737 -2.5737 4.4944 4.4944 5.8036 5.8036 5.9519 5.9519 12.7112 12.7112 15.7544 15.7544 20.2466 20.2466 20.3943 20.3943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1680 PWs) bands (ev): -89.7005 -89.7005 -89.6885 -89.6885 -1.9427 -1.9427 3.8530 3.8530 5.2317 5.2317 5.2919 5.2919 12.7630 12.7630 16.2459 16.2459 20.3184 20.3184 21.9722 21.9722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.6940 ( 1684 PWs) bands (ev): -89.6980 -89.6980 -89.6909 -89.6909 -1.3864 -1.3864 3.3004 3.3004 4.2486 4.2486 5.2959 5.2959 13.5898 13.5898 17.4785 17.4785 19.9587 19.9587 22.6564 22.6564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1689 PWs) bands (ev): -89.6952 -89.6952 -89.6938 -89.6938 -1.3048 -1.3048 2.9228 2.9228 3.9658 3.9658 5.7747 5.7747 14.4264 14.4264 18.8818 18.8818 19.8403 19.8403 20.6256 20.6256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1684 PWs) bands (ev): -89.6967 -89.6967 -89.6923 -89.6923 -1.7666 -1.7666 2.5480 2.5480 4.9279 4.9279 6.5633 6.5633 15.1031 15.1031 17.3702 17.3702 19.4945 19.4945 20.9844 20.9844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1692 PWs) bands (ev): -89.6994 -89.6994 -89.6897 -89.6897 -2.3994 -2.3994 2.5082 2.5082 6.3870 6.3870 7.4347 7.4347 15.1079 15.1079 16.3892 16.3892 18.4815 18.4815 19.4238 19.4238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1689 PWs) bands (ev): -89.6964 -89.6964 -89.6927 -89.6927 -2.1579 -2.1579 1.5170 1.5170 7.5440 7.5440 7.6931 7.6931 14.8183 14.8183 15.8070 15.8070 17.5021 17.5021 20.0783 20.0783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1681 PWs) bands (ev): -89.6981 -89.6981 -89.6910 -89.6910 -2.3540 -2.3540 1.8190 1.8190 7.2826 7.2826 8.0427 8.0427 15.1250 15.1250 15.6060 15.6060 17.4225 17.4225 20.0677 20.0677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.4082 ( 1692 PWs) bands (ev): -89.6994 -89.6994 -89.6897 -89.6897 -2.3994 -2.3994 2.5082 2.5082 6.3870 6.3870 7.4347 7.4347 15.1079 15.1079 16.3892 16.3892 18.4815 18.4815 19.4238 19.4238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1675 PWs) bands (ev): -89.7002 -89.7002 -89.6888 -89.6888 -2.2552 -2.2552 3.3950 3.3950 5.5329 5.5329 6.2773 6.2773 14.2504 14.2504 17.1915 17.1915 18.1497 18.1497 20.6352 20.6352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1680 PWs) bands (ev): -89.7005 -89.7005 -89.6885 -89.6885 -1.9427 -1.9427 3.8530 3.8530 5.2317 5.2317 5.2919 5.2919 12.7630 12.7630 16.2459 16.2459 20.3184 20.3184 21.9722 21.9722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.4491 ( 1689 PWs) bands (ev): -89.7002 -89.7002 -89.6887 -89.6887 -1.5695 -1.5695 3.4866 3.4866 4.7953 4.7953 5.4310 5.4310 11.8421 11.8421 16.0555 16.0555 22.3539 22.3539 22.4091 22.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.3266 ( 1686 PWs) bands (ev): -89.6993 -89.6993 -89.6896 -89.6896 -1.3397 -1.3397 3.3635 3.3635 4.6395 4.6395 4.9844 4.9844 12.3537 12.3537 16.4129 16.4129 21.8157 21.8157 23.4177 23.4178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.2041 ( 1684 PWs) bands (ev): -89.6980 -89.6980 -89.6909 -89.6909 -1.3864 -1.3864 3.3004 3.3004 4.2486 4.2486 5.2959 5.2959 13.5898 13.5898 17.4785 17.4785 19.9587 19.9587 22.6564 22.6564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1686 PWs) bands (ev): -89.6963 -89.6963 -89.6926 -89.6926 -1.6110 -1.6110 2.3664 2.3664 5.2225 5.2225 6.0856 6.0856 14.6239 14.6239 17.6950 17.6950 19.4420 19.4420 20.7954 20.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1692 PWs) bands (ev): -89.6945 -89.6945 -89.6945 -89.6945 -1.8879 -1.8879 1.6990 1.6990 6.4656 6.4656 7.0797 7.0797 15.0464 15.0464 16.2316 16.2316 18.7673 18.7673 20.5991 20.5991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1685 PWs) bands (ev): -89.7025 -89.7025 -89.6867 -89.6867 -2.8708 -2.8708 3.7267 3.7267 6.7054 6.7054 6.9270 6.9270 14.0961 14.0961 16.9472 16.9472 18.1751 18.1751 18.7413 18.7413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1688 PWs) bands (ev): -89.7039 -89.7039 -89.6854 -89.6854 -3.2760 -3.2760 4.2293 4.2293 6.4860 6.4860 8.1129 8.1129 15.3538 15.3538 16.6050 16.6050 17.0315 17.0315 18.5853 18.5853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1684 PWs) bands (ev): -89.7044 -89.7044 -89.6849 -89.6849 -3.4157 -3.4157 4.5818 4.5818 6.1174 6.1174 8.6910 8.6910 15.7613 15.7613 16.5287 16.5287 17.8365 17.8365 18.5374 18.5374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.8573 ( 1675 PWs) bands (ev): -89.7002 -89.7002 -89.6888 -89.6888 -2.2552 -2.2552 3.3950 3.3950 5.5329 5.5329 6.2773 6.2773 14.2504 14.2504 17.1915 17.1915 18.1497 18.1497 20.6352 20.6352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1677 PWs) bands (ev): -89.6975 -89.6975 -89.6915 -89.6915 -1.5884 -1.5884 3.1610 3.1610 4.6053 4.6053 5.4195 5.4195 15.1363 15.1363 17.8003 17.8003 18.0704 18.0704 22.5144 22.5145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1684 PWs) bands (ev): -89.6945 -89.6945 -89.6945 -89.6945 -1.2563 -1.2563 2.9697 2.9697 4.4116 4.4116 4.9574 4.9574 15.5476 15.5476 17.6315 17.6315 19.8018 19.8018 20.1464 20.1464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1685 PWs) bands (ev): -89.6981 -89.6981 -89.6910 -89.6910 -2.0447 -2.0447 2.2291 2.2291 6.2546 6.2546 6.7988 6.7988 14.1793 14.1793 17.7770 17.7770 18.9186 18.9186 19.1166 19.1166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1692 PWs) bands (ev): -89.6994 -89.6994 -89.6897 -89.6897 -2.3994 -2.3994 2.5082 2.5082 6.3870 6.3870 7.4347 7.4347 15.1079 15.1079 16.3892 16.3892 18.4815 18.4815 19.4238 19.4238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1689 PWs) bands (ev): -89.7003 -89.7003 -89.6888 -89.6888 -2.5736 -2.5736 3.0662 3.0662 5.6435 5.6435 7.9004 7.9004 15.1561 15.1561 17.2141 17.2141 18.3907 18.3907 20.0470 20.0472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1684 PWs) bands (ev): -89.7006 -89.7006 -89.6885 -89.6885 -2.5238 -2.5238 3.5259 3.5259 5.2119 5.2119 7.3382 7.3382 15.5962 15.5962 17.0700 17.0700 17.5014 17.5014 20.3229 20.3229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.6124 ( 1675 PWs) bands (ev): -89.7002 -89.7002 -89.6888 -89.6888 -2.2552 -2.2552 3.3950 3.3950 5.5329 5.5329 6.2773 6.2773 14.2504 14.2504 17.1915 17.1915 18.1497 18.1497 20.6352 20.6352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1683 PWs) bands (ev): -89.6994 -89.6994 -89.6896 -89.6896 -1.8279 -1.8279 3.1950 3.1950 4.9870 4.9870 5.9739 5.9739 13.1433 13.1433 17.1975 17.1975 20.2032 20.2032 20.7109 20.7109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1684 PWs) bands (ev): -89.6980 -89.6980 -89.6909 -89.6909 -1.3864 -1.3864 3.3004 3.3004 4.2486 4.2486 5.2959 5.2959 13.5898 13.5898 17.4785 17.4785 19.9587 19.9587 22.6564 22.6564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1688 PWs) bands (ev): -89.6963 -89.6963 -89.6926 -89.6926 -1.1529 -1.1529 3.7877 3.7877 3.8426 3.8426 4.3946 4.3946 14.8793 14.8793 18.2655 18.2655 18.9770 18.9770 20.9037 20.9037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1684 PWs) bands (ev): -89.6945 -89.6945 -89.6945 -89.6945 -1.2563 -1.2563 2.9697 2.9697 4.4116 4.4116 4.9574 4.9574 15.5476 15.5476 17.6315 17.6315 19.8018 19.8018 20.1464 20.1464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1686 PWs) bands (ev): -89.6963 -89.6963 -89.6926 -89.6926 -1.6110 -1.6110 2.3664 2.3664 5.2225 5.2225 6.0856 6.0856 14.6239 14.6239 17.6950 17.6950 19.4420 19.4420 20.7954 20.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1694 PWs) bands (ev): -89.6957 -89.6957 -89.6934 -89.6934 -1.8623 -1.8623 1.9334 1.9334 5.7775 5.7775 7.2187 7.2187 14.5628 14.5628 17.4162 17.4162 18.7994 18.7994 20.9173 20.9173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1692 PWs) bands (ev): -89.6945 -89.6945 -89.6945 -89.6945 -1.8879 -1.8879 1.6990 1.6990 6.4656 6.4656 7.0797 7.0797 15.0464 15.0464 16.2316 16.2316 18.7673 18.7673 20.5991 20.5991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1684 PWs) bands (ev): -89.6967 -89.6967 -89.6923 -89.6923 -1.7666 -1.7666 2.5480 2.5480 4.9279 4.9279 6.5633 6.5633 15.1031 15.1031 17.3702 17.3702 19.4945 19.4945 20.9844 20.9844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1677 PWs) bands (ev): -89.6975 -89.6975 -89.6915 -89.6915 -1.5884 -1.5884 3.1610 3.1610 4.6053 4.6053 5.4195 5.4195 15.1363 15.1363 17.8003 17.8003 18.0704 18.0704 22.5145 22.5146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1684 PWs) bands (ev): -89.6980 -89.6980 -89.6909 -89.6909 -1.3864 -1.3864 3.3004 3.3004 4.2486 4.2486 5.2959 5.2959 13.5898 13.5898 17.4785 17.4785 19.9587 19.9587 22.6564 22.6564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1692 PWs) bands (ev): -89.6982 -89.6982 -89.6907 -89.6907 -1.2919 -1.2919 3.5206 3.5206 3.6010 3.6010 5.7225 5.7225 12.8094 12.8094 17.3278 17.3278 22.0292 22.0292 22.0664 22.0664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1680 PWs) bands (ev): -89.6958 -89.6958 -89.6931 -89.6931 -1.4353 -1.4353 2.5440 2.5440 4.3809 4.3809 6.3521 6.3521 13.7597 13.7597 19.3120 19.3120 19.9167 19.9167 20.6481 20.6481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1686 PWs) bands (ev): -89.6963 -89.6963 -89.6926 -89.6926 -1.6110 -1.6110 2.3664 2.3664 5.2225 5.2225 6.0856 6.0856 14.6239 14.6239 17.6950 17.6950 19.4420 19.4420 20.7954 20.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1684 PWs) bands (ev): -89.6967 -89.6967 -89.6923 -89.6923 -1.7666 -1.7666 2.5480 2.5480 4.9279 4.9279 6.5633 6.5633 15.1031 15.1031 17.3702 17.3702 19.4945 19.4945 20.9844 20.9844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1692 PWs) bands (ev): -89.6968 -89.6968 -89.6922 -89.6922 -1.8288 -1.8288 2.7635 2.7635 4.4731 4.4731 7.0385 7.0385 14.4471 14.4471 19.4870 19.4870 19.6062 19.6062 19.9875 19.9875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351-0.3266 ( 1689 PWs) bands (ev): -89.6952 -89.6952 -89.6938 -89.6938 -1.3048 -1.3048 2.9228 2.9228 3.9658 3.9658 5.7747 5.7747 14.4264 14.4264 18.8818 18.8818 19.8403 19.8403 20.6256 20.6256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1684 PWs) bands (ev): -89.6945 -89.6945 -89.6945 -89.6945 -1.2563 -1.2563 2.9697 2.9697 4.4116 4.4116 4.9574 4.9574 15.5476 15.5476 17.6315 17.6315 19.8018 19.8018 20.1464 20.1464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.6232 ev ! total energy = -71.36990350 Ry Harris-Foulkes estimate = -71.36990350 Ry estimated scf accuracy < 1.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -30.65610169 Ry hartree contribution = 13.00456655 Ry xc contribution = -16.28870415 Ry ewald contribution = -37.42966422 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Be2C.save init_run : 1.12s CPU 1.38s WALL ( 1 calls) electrons : 18.56s CPU 22.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.94s CPU 1.00s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 16.09s CPU 19.91s WALL ( 8 calls) sum_band : 2.33s CPU 2.40s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.06s CPU 0.06s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.08s WALL ( 1972 calls) cegterg : 15.73s CPU 16.22s WALL ( 928 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.18s WALL ( 928 calls) addusdens : 0.04s CPU 0.05s WALL ( 8 calls) Called by *egterg: h_psi : 9.65s CPU 10.09s WALL ( 3451 calls) s_psi : 0.13s CPU 0.16s WALL ( 3451 calls) g_psi : 0.02s CPU 0.02s WALL ( 2407 calls) cdiaghg : 5.86s CPU 5.66s WALL ( 3335 calls) cegterg:over : 0.28s CPU 0.35s WALL ( 2407 calls) cegterg:upda : 0.24s CPU 0.30s WALL ( 2407 calls) cegterg:last : 0.11s CPU 0.14s WALL ( 928 calls) cdiaghg:chol : 0.33s CPU 0.33s WALL ( 3335 calls) cdiaghg:inve : 0.08s CPU 0.07s WALL ( 3335 calls) cdiaghg:para : 0.42s CPU 0.43s WALL ( 6670 calls) Called by h_psi: h_psi:vloc : 9.12s CPU 9.54s WALL ( 3451 calls) h_psi:vnl : 0.52s CPU 0.53s WALL ( 3451 calls) add_vuspsi : 0.21s CPU 0.20s WALL ( 3451 calls) General routines calbec : 0.40s CPU 0.41s WALL ( 4379 calls) fft : 0.09s CPU 0.09s WALL ( 263 calls) ffts : 0.00s CPU 0.01s WALL ( 68 calls) fftw : 9.69s CPU 10.14s WALL ( 240784 calls) interpolate : 0.04s CPU 0.03s WALL ( 68 calls) Parallel routines fft_scatter : 4.86s CPU 5.07s WALL ( 241115 calls) PWSCF : 21.82s CPU 29.77s WALL This run was terminated on: 16:31:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=