Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:51:24 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 Mo.rel-pbe-spn-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 12 4 368 171 33 Max 21 13 5 372 183 36 Sum 745 451 151 13323 6303 1243 bravais-lattice index = 14 lattice parameter (alat) = 5.7204 a.u. unit-cell volume = 132.3647 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 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)= 5.720435 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /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 Mo 14.00 95.94000 Mo( 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: 13323 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 6303 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 50, 26) NL pseudopotentials 0.02 Mb ( 25, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 371) G-vector shells 0.00 Mb ( 144) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 50, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 17.99906, renormalised to 18.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 18.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 4.9 secs total energy = -151.65187860 Ry Harris-Foulkes estimate = -152.08938726 Ry estimated scf accuracy < 0.56302764 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-03, avg # of iterations = 2.1 total cpu time spent up to now is 7.7 secs total energy = -151.66501185 Ry Harris-Foulkes estimate = -152.33227841 Ry estimated scf accuracy < 1.70738577 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-03, avg # of iterations = 2.1 total cpu time spent up to now is 10.2 secs total energy = -151.96207314 Ry Harris-Foulkes estimate = -151.96353352 Ry estimated scf accuracy < 0.00483481 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-05, avg # of iterations = 2.1 total cpu time spent up to now is 12.7 secs total energy = -151.96208013 Ry Harris-Foulkes estimate = -151.96258384 Ry estimated scf accuracy < 0.00110926 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-06, avg # of iterations = 2.3 total cpu time spent up to now is 15.5 secs total energy = -151.96230692 Ry Harris-Foulkes estimate = -151.96236358 Ry estimated scf accuracy < 0.00014370 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-07, avg # of iterations = 1.7 total cpu time spent up to now is 17.7 secs total energy = -151.96230236 Ry Harris-Foulkes estimate = -151.96231596 Ry estimated scf accuracy < 0.00002578 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 2.0 total cpu time spent up to now is 20.3 secs total energy = -151.96230670 Ry Harris-Foulkes estimate = -151.96230673 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-10, avg # of iterations = 2.1 total cpu time spent up to now is 23.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): -40.1566 -40.1566 -15.6651 -15.6651 -13.1318 -13.1318 -13.1318 -13.1318 7.1973 7.1973 19.2146 19.2146 19.2146 19.2146 19.3395 19.3395 20.8925 20.8925 20.8925 20.8925 21.2692 21.2692 21.3519 21.3519 21.3519 21.3519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.1225 ( 803 PWs) bands (ev): -40.1483 -40.1483 -15.6952 -15.6952 -13.1961 -13.1961 -13.1412 -13.1412 7.4710 7.4710 18.4771 18.4771 18.8250 18.8250 18.9279 18.9279 19.8367 19.8367 19.8993 19.8993 21.6451 21.6451 23.2473 23.2473 23.2598 23.2598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.2449 ( 800 PWs) bands (ev): -40.1204 -40.1204 -15.7748 -15.7748 -13.3543 -13.3543 -13.1637 -13.1637 8.2340 8.2340 16.9720 16.9720 17.4744 17.4744 17.5288 17.5288 20.3925 20.3925 20.4142 20.4142 22.1419 22.1419 25.5801 25.5801 25.5834 25.5834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.3674 ( 790 PWs) bands (ev): -40.0855 -40.0855 -15.8800 -15.8800 -13.5339 -13.5339 -13.1914 -13.1914 9.3351 9.3351 15.3712 15.3712 16.3757 16.3757 16.4233 16.4233 21.3569 21.3569 21.3718 21.3718 22.8292 22.8292 27.8706 27.8706 27.8783 27.8783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.4899 ( 796 PWs) bands (ev): -40.0576 -40.0576 -15.9708 -15.9708 -13.6673 -13.6673 -13.2137 -13.2137 10.5684 10.5684 13.8985 13.8985 15.6965 15.6965 15.7434 15.7434 22.3225 22.3225 22.3317 22.3317 23.8614 23.8614 29.1287 29.1287 29.7388 29.7393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 796 PWs) bands (ev): -40.0469 -40.0469 -16.0068 -16.0068 -13.7155 -13.7155 -13.2221 -13.2221 11.3909 11.3909 13.0105 13.0105 15.4675 15.4675 15.5144 15.5144 22.7579 22.7579 22.7625 22.7625 24.6600 24.6600 27.8677 27.8677 30.5415 30.5419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0408 ( 803 PWs) bands (ev): -40.1483 -40.1483 -15.6952 -15.6952 -13.1961 -13.1961 -13.1412 -13.1412 7.4710 7.4710 18.4771 18.4771 18.8250 18.8250 18.9279 18.9279 19.8367 19.8367 19.8993 19.8993 21.6451 21.6451 23.2473 23.2473 23.2598 23.2598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0816 ( 797 PWs) bands (ev): -40.1445 -40.1445 -15.7043 -15.7043 -13.1989 -13.1989 -13.1626 -13.1626 7.5519 7.5519 18.1130 18.1130 18.8629 18.8629 18.9308 18.9308 19.0280 19.0280 21.0265 21.0265 22.0426 22.0426 22.1053 22.1053 24.1466 24.1466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0438 0.0438 0.0005 0.0005 0.0000 0.0000 k = 0.0000 0.1155 0.2041 ( 797 PWs) bands (ev): -40.1225 -40.1225 -15.7659 -15.7659 -13.3204 -13.3204 -13.1864 -13.1864 8.1178 8.1178 16.7402 16.7402 17.8154 17.8154 18.3062 18.3062 19.4621 19.4621 20.9845 20.9845 22.5807 22.5807 23.8115 23.8115 25.9253 25.9253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 795 PWs) bands (ev): -40.0902 -40.0902 -15.8606 -15.8606 -13.4906 -13.4906 -13.2159 -13.2159 9.0387 9.0387 15.4810 15.4810 16.6958 16.6958 17.1862 17.1862 20.2507 20.2507 21.7126 21.7126 23.1002 23.1002 25.9606 25.9606 27.9723 27.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 792 PWs) bands (ev): -40.0598 -40.0598 -15.9540 -15.9540 -13.6366 -13.6366 -13.2442 -13.2442 10.1089 10.1089 14.3100 14.3100 15.9553 15.9553 16.2773 16.2773 21.2565 21.2565 22.5512 22.5512 23.8474 23.8474 28.0071 28.0071 29.2433 29.2433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 791 PWs) bands (ev): -40.0432 -40.0432 -16.0071 -16.0071 -13.7117 -13.7117 -13.2596 -13.2596 10.9812 10.9812 13.4037 13.4037 15.6968 15.6968 15.7610 15.7610 22.2587 22.2587 22.8373 22.8373 24.4492 24.4492 28.5376 28.5376 29.6958 29.6958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.5307 ( 791 PWs) bands (ev): -40.0467 -40.0467 -15.9955 -15.9955 -13.6965 -13.6965 -13.2556 -13.2556 10.8143 10.8143 13.5809 13.5809 15.6425 15.6425 15.9023 15.9023 22.2826 22.2826 22.6289 22.6289 24.2401 24.2401 28.6327 28.6327 29.5524 29.5524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.4082 ( 796 PWs) bands (ev): -40.0693 -40.0693 -15.9250 -15.9250 -13.5952 -13.5952 -13.2331 -13.2331 9.8127 9.8127 14.7055 14.7055 15.9810 15.9810 16.4375 16.4375 21.2682 21.2682 22.1696 22.1696 23.5564 23.5564 27.1480 27.1480 29.6092 29.6092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 799 PWs) bands (ev): -40.1018 -40.1018 -15.8271 -15.8271 -13.4373 -13.4373 -13.1994 -13.1994 8.7405 8.7405 16.1458 16.1458 16.7445 16.7445 17.2033 17.2033 20.2874 20.2874 21.5085 21.5085 22.8523 22.8523 25.0791 25.0791 27.6767 27.6767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.1633 ( 797 PWs) bands (ev): -40.1317 -40.1317 -15.7405 -15.7405 -13.2814 -13.2814 -13.1645 -13.1645 7.8979 7.8979 17.6593 17.6593 17.8746 17.8746 18.0199 18.0199 19.6490 19.6490 20.7789 20.7789 22.3864 22.3864 23.3532 23.3532 25.4092 25.4092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.0816 ( 800 PWs) bands (ev): -40.1204 -40.1204 -15.7748 -15.7748 -13.3543 -13.3543 -13.1637 -13.1637 8.2340 8.2340 16.9720 16.9720 17.4744 17.4744 17.5288 17.5288 20.3925 20.3925 20.4142 20.4142 22.1419 22.1419 25.5801 25.5801 25.5834 25.5834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0408 ( 797 PWs) bands (ev): -40.1225 -40.1225 -15.7659 -15.7659 -13.3204 -13.3204 -13.1864 -13.1864 8.1178 8.1178 16.7402 16.7402 17.8154 17.8154 18.3062 18.3062 19.4621 19.4621 20.9845 20.9845 22.5807 22.5807 23.8115 23.8115 25.9253 25.9253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 801 PWs) bands (ev): -40.1077 -40.1077 -15.8048 -15.8048 -13.3646 -13.3646 -13.2413 -13.2413 8.3867 8.3867 15.9251 15.9251 18.0272 18.0272 18.7333 18.7333 18.8359 18.8359 21.4003 21.4003 23.3618 23.3618 23.4448 23.4448 26.4777 26.4777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 804 PWs) bands (ev): -40.0813 -40.0813 -15.8785 -15.8785 -13.4899 -13.4899 -13.2822 -13.2822 8.9308 8.9308 15.2738 15.2738 17.1917 17.1917 18.2451 18.2451 19.2832 19.2832 21.9647 21.9647 23.8253 23.8253 24.5391 24.5391 27.7167 27.7167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9334 0.9334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 797 PWs) bands (ev): -40.0530 -40.0530 -15.9588 -15.9588 -13.6191 -13.6191 -13.3211 -13.3211 9.5838 9.5838 14.8128 14.8128 16.4292 16.4292 17.2828 17.2828 20.1190 20.1190 22.8146 22.8146 24.1384 24.1384 26.0883 26.0883 28.7855 28.7855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 792 PWs) bands (ev): -40.0340 -40.0340 -16.0133 -16.0133 -13.7019 -13.7019 -13.3486 -13.3486 10.1763 10.1763 14.3403 14.3403 16.1276 16.1276 16.4938 16.4938 21.1829 21.1829 23.0490 23.0490 24.2970 24.2970 27.8705 27.8705 28.7527 28.7527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -40.0314 -40.0314 -16.0198 -16.0198 -13.7151 -13.7151 -13.3495 -13.3495 10.4922 10.4922 14.0021 14.0021 16.0173 16.0173 16.1849 16.1849 22.3365 22.3365 22.4707 22.4707 24.1417 24.1417 27.9103 27.9103 29.6040 29.6040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4491 ( 787 PWs) bands (ev): -40.0467 -40.0467 -15.9772 -15.9772 -13.6575 -13.6575 -13.3184 -13.3184 10.2331 10.2331 14.2481 14.2481 15.9269 15.9269 16.3672 16.3672 21.5360 21.5360 22.9836 22.9836 24.0734 24.0734 26.3671 26.3671 30.3657 30.3657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 797 PWs) bands (ev): -40.0738 -40.0738 -15.9037 -15.9037 -13.5509 -13.5509 -13.2622 -13.2622 9.5063 9.5063 15.0949 15.0949 16.1857 16.1857 16.7090 16.7090 20.7126 20.7126 22.7113 22.7113 23.7090 23.7090 25.1290 25.1290 29.5269 29.5269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 799 PWs) bands (ev): -40.1018 -40.1018 -15.8271 -15.8271 -13.4373 -13.4373 -13.1994 -13.1994 8.7405 8.7405 16.1458 16.1458 16.7445 16.7445 17.2033 17.2033 20.2874 20.2874 21.5085 21.5085 22.8523 22.8523 25.0791 25.0791 27.6767 27.6767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 790 PWs) bands (ev): -40.0855 -40.0855 -15.8800 -15.8800 -13.5339 -13.5339 -13.1914 -13.1914 9.3351 9.3351 15.3712 15.3712 16.3757 16.3757 16.4233 16.4233 21.3569 21.3569 21.3718 21.3718 22.8292 22.8292 27.8706 27.8706 27.8783 27.8783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.0000 ( 795 PWs) bands (ev): -40.0902 -40.0902 -15.8606 -15.8606 -13.4906 -13.4906 -13.2159 -13.2159 9.0387 9.0387 15.4810 15.4810 16.6958 16.6958 17.1862 17.1862 20.2507 20.2507 21.7126 21.7126 23.1002 23.1002 25.9606 25.9606 27.9723 27.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 804 PWs) bands (ev): -40.0813 -40.0813 -15.8785 -15.8785 -13.4899 -13.4899 -13.2822 -13.2822 8.9308 8.9308 15.2738 15.2738 17.1917 17.1917 18.2451 18.2451 19.2832 19.2832 21.9647 21.9647 23.8253 23.8253 24.5391 24.5391 27.7167 27.7167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9334 0.9334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.2449 ( 801 PWs) bands (ev): -40.0617 -40.0617 -15.9285 -15.9285 -13.5549 -13.5549 -13.3377 -13.3377 8.9558 8.9558 15.3051 15.3051 17.1616 17.1616 18.9940 18.9940 19.1193 19.1193 21.9033 21.9033 24.2012 24.2012 24.3152 24.3152 27.9348 27.9348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.3674 ( 785 PWs) bands (ev): -40.0388 -40.0388 -15.9882 -15.9882 -13.6429 -13.6429 -13.3836 -13.3836 9.1041 9.1041 15.5540 15.5540 16.6680 16.6680 18.6085 18.6085 19.5553 19.5553 22.7554 22.7554 24.2684 24.2684 24.6380 24.6380 28.4663 28.4663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -40.0221 -40.0221 -16.0315 -16.0315 -13.7027 -13.7027 -13.4271 -13.4271 9.3983 9.3983 15.5268 15.5268 16.4379 16.4379 17.6498 17.6498 20.2895 20.2895 23.3251 23.3251 24.2135 24.2135 25.8158 25.8158 28.2971 28.2971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 787 PWs) bands (ev): -40.0178 -40.0178 -16.0424 -16.0424 -13.7213 -13.7213 -13.4412 -13.4412 9.8180 9.8180 15.0145 15.0145 16.4314 16.4314 16.8086 16.8086 21.2861 21.2861 22.8677 22.8677 24.3147 24.3147 27.3007 27.3007 27.8064 27.8064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 788 PWs) bands (ev): -40.0272 -40.0272 -16.0208 -16.0208 -13.7038 -13.7038 -13.4015 -13.4015 10.2086 10.2086 14.4337 14.4337 16.1982 16.1982 16.3619 16.3619 22.1332 22.1332 22.5127 22.5127 24.4615 24.4615 26.2407 26.2407 29.5990 29.5990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.3674 ( 787 PWs) bands (ev): -40.0467 -40.0467 -15.9772 -15.9772 -13.6575 -13.6575 -13.3184 -13.3184 10.2331 10.2331 14.2481 14.2481 15.9269 15.9269 16.3672 16.3672 21.5360 21.5360 22.9836 22.9836 24.0734 24.0734 26.3671 26.3671 30.3657 30.3657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 796 PWs) bands (ev): -40.0693 -40.0693 -15.9250 -15.9250 -13.5952 -13.5952 -13.2331 -13.2331 9.8127 9.8127 14.7055 14.7055 15.9810 15.9810 16.4375 16.4375 21.2682 21.2682 22.1696 22.1696 23.5564 23.5564 27.1480 27.1480 29.6092 29.6092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 796 PWs) bands (ev): -40.0576 -40.0576 -15.9708 -15.9708 -13.6673 -13.6673 -13.2137 -13.2137 10.5684 10.5684 13.8985 13.8985 15.6965 15.6965 15.7434 15.7434 22.3225 22.3225 22.3317 22.3317 23.8614 23.8614 29.1287 29.1287 29.7388 29.7388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.0408 ( 792 PWs) bands (ev): -40.0598 -40.0598 -15.9540 -15.9540 -13.6366 -13.6366 -13.2442 -13.2442 10.1089 10.1089 14.3100 14.3100 15.9553 15.9553 16.2773 16.2773 21.2565 21.2565 22.5512 22.5512 23.8474 23.8474 28.0071 28.0071 29.2433 29.2433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 797 PWs) bands (ev): -40.0530 -40.0530 -15.9588 -15.9588 -13.6191 -13.6191 -13.3211 -13.3211 9.5838 9.5838 14.8128 14.8128 16.4292 16.4292 17.2828 17.2828 20.1190 20.1190 22.8146 22.8146 24.1384 24.1384 26.0883 26.0883 28.7855 28.7855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -40.0388 -40.0388 -15.9882 -15.9882 -13.6429 -13.6429 -13.3836 -13.3836 9.1041 9.1041 15.5540 15.5540 16.6680 16.6680 18.6085 18.6085 19.5553 19.5553 22.7554 22.7554 24.2684 24.2684 24.6380 24.6380 28.4663 28.4663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 789 PWs) bands (ev): -40.0239 -40.0239 -16.0278 -16.0278 -13.6984 -13.6984 -13.4149 -13.4149 8.8275 8.8275 16.2985 16.2985 16.5594 16.5594 19.5815 19.5815 19.7306 19.7306 22.3489 22.3489 24.0803 24.0803 24.2150 24.2150 28.3224 28.3224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 782 PWs) bands (ev): -40.0128 -40.0128 -16.0548 -16.0548 -13.7320 -13.7320 -13.4476 -13.4476 8.8574 8.8574 16.2965 16.2965 16.7775 16.7775 19.0613 19.0613 19.9834 19.9834 23.3804 23.3804 23.9556 23.9556 24.0902 24.0902 27.9504 27.9504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 794 PWs) bands (ev): -40.0110 -40.0110 -16.0580 -16.0580 -13.7301 -13.7301 -13.4729 -13.4729 9.2102 9.2102 15.8753 15.8753 16.7535 16.7535 17.8742 17.8742 20.3728 20.3728 23.3522 23.3522 24.2110 24.2110 25.6902 25.6902 27.4070 27.4070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 787 PWs) bands (ev): -40.0178 -40.0178 -16.0424 -16.0424 -13.7213 -13.7213 -13.4412 -13.4412 9.8180 9.8180 15.0145 15.0145 16.4314 16.4314 16.8086 16.8086 21.2861 21.2861 22.8677 22.8677 24.3147 24.3147 27.3007 27.3007 27.8064 27.8064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -40.0314 -40.0314 -16.0198 -16.0198 -13.7151 -13.7151 -13.3495 -13.3495 10.4922 10.4922 14.0021 14.0021 16.0173 16.0173 16.1849 16.1849 22.3365 22.3365 22.4707 22.4707 24.1417 24.1417 27.9103 27.9103 29.6040 29.6040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.2858 ( 791 PWs) bands (ev): -40.0467 -40.0467 -15.9955 -15.9955 -13.6965 -13.6965 -13.2556 -13.2556 10.8143 10.8143 13.5809 13.5809 15.6425 15.6425 15.9023 15.9023 22.2826 22.2826 22.6289 22.6289 24.2401 24.2401 28.6327 28.6327 29.5524 29.5526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.2041 ( 796 PWs) bands (ev): -40.0469 -40.0469 -16.0068 -16.0068 -13.7155 -13.7155 -13.2221 -13.2221 11.3909 11.3909 13.0105 13.0105 15.4675 15.4675 15.5144 15.5144 22.7579 22.7579 22.7625 22.7625 24.6600 24.6600 27.8677 27.8677 30.5415 30.5451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.3266 ( 791 PWs) bands (ev): -40.0432 -40.0432 -16.0071 -16.0071 -13.7117 -13.7117 -13.2596 -13.2596 10.9812 10.9812 13.4037 13.4037 15.6968 15.6968 15.7610 15.7610 22.2587 22.2587 22.8373 22.8373 24.4492 24.4492 28.5376 28.5376 29.6958 29.6958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.4491 ( 792 PWs) bands (ev): -40.0340 -40.0340 -16.0133 -16.0133 -13.7019 -13.7019 -13.3486 -13.3486 10.1763 10.1763 14.3403 14.3403 16.1276 16.1276 16.4938 16.4938 21.1829 21.1829 23.0490 23.0490 24.2970 24.2970 27.8705 27.8705 28.7527 28.7527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -40.0221 -40.0221 -16.0315 -16.0315 -13.7027 -13.7027 -13.4271 -13.4271 9.3983 9.3983 15.5268 15.5268 16.4379 16.4379 17.6498 17.6498 20.2895 20.2895 23.3251 23.3251 24.2135 24.2135 25.8158 25.8158 28.2971 28.2971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 782 PWs) bands (ev): -40.0128 -40.0128 -16.0548 -16.0548 -13.7320 -13.7320 -13.4476 -13.4476 8.8574 8.8574 16.2965 16.2965 16.7775 16.7775 19.0613 19.0613 19.9834 19.9834 23.3804 23.3804 23.9556 23.9556 24.0902 24.0902 27.9504 27.9504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 790 PWs) bands (ev): -40.0096 -40.0096 -16.0656 -16.0656 -13.7512 -13.7512 -13.4444 -13.4444 8.6649 8.6649 16.3470 16.3470 17.1003 17.1003 19.9548 19.9548 20.1164 20.1164 22.5287 22.5287 23.7666 23.7666 23.9031 23.9031 27.8369 27.8369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 797 PWs) bands (ev): -40.1225 -40.1225 -15.7659 -15.7659 -13.3204 -13.3204 -13.1864 -13.1864 8.1178 8.1178 16.7402 16.7402 17.8154 17.8154 18.3062 18.3062 19.4621 19.4621 20.9845 20.9845 22.5807 22.5807 23.8115 23.8115 25.9253 25.9253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 797 PWs) bands (ev): -40.1317 -40.1317 -15.7405 -15.7405 -13.2814 -13.2814 -13.1645 -13.1645 7.8979 7.8979 17.6593 17.6593 17.8746 17.8746 18.0199 18.0199 19.6490 19.6490 20.7789 20.7789 22.3864 22.3864 23.3532 23.3532 25.4092 25.4092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2449 ( 802 PWs) bands (ev): -40.0984 -40.0984 -15.8335 -15.8335 -13.4319 -13.4319 -13.2308 -13.2308 8.7182 8.7182 15.7499 15.7499 17.3142 17.3142 17.5302 17.5302 19.7421 19.7421 21.7790 21.7790 23.3993 23.3993 24.2453 24.2453 27.5194 27.5194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 795 PWs) bands (ev): -40.0680 -40.0680 -15.9194 -15.9194 -13.5705 -13.5705 -13.2770 -13.2770 9.5295 9.5295 14.8898 14.8898 16.4647 16.4647 16.8306 16.8306 20.4767 20.4767 22.5752 22.5752 23.8295 23.8295 25.6866 25.6866 29.0795 29.0795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 794 PWs) bands (ev): -40.0434 -40.0434 -15.9913 -15.9913 -13.6782 -13.6782 -13.3130 -13.3130 10.2877 10.2877 14.1567 14.1567 15.9939 15.9939 16.3276 16.3276 21.4276 21.4276 22.9039 22.9039 24.1695 24.1695 27.4249 27.4249 29.4662 29.4662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 794 PWs) bands (ev): -40.0340 -40.0340 -16.0193 -16.0193 -13.7180 -13.7180 -13.3266 -13.3266 10.6264 10.6264 13.8230 13.8230 15.9644 15.9644 16.0506 16.0506 22.2758 22.2758 22.5837 22.5837 24.2474 24.2474 28.5719 28.5719 29.2755 29.2755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.1633 ( 795 PWs) bands (ev): -40.0902 -40.0902 -15.8606 -15.8606 -13.4906 -13.4906 -13.2159 -13.2159 9.0387 9.0387 15.4810 15.4810 16.6958 16.6958 17.1862 17.1862 20.2507 20.2507 21.7126 21.7126 23.1002 23.1002 25.9606 25.9606 27.9723 27.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 799 PWs) bands (ev): -40.1018 -40.1018 -15.8271 -15.8271 -13.4373 -13.4373 -13.1994 -13.1994 8.7405 8.7405 16.1458 16.1458 16.7445 16.7445 17.2033 17.2033 20.2874 20.2874 21.5085 21.5085 22.8523 22.8523 25.0791 25.0791 27.6767 27.6767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0816 ( 802 PWs) bands (ev): -40.0984 -40.0984 -15.8335 -15.8335 -13.4319 -13.4319 -13.2308 -13.2308 8.7182 8.7182 15.7499 15.7499 17.3142 17.3142 17.5302 17.5302 19.7421 19.7421 21.7790 21.7790 23.3993 23.3993 24.2453 24.2453 27.5194 27.5194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 804 PWs) bands (ev): -40.0813 -40.0813 -15.8785 -15.8785 -13.4899 -13.4899 -13.2822 -13.2822 8.9308 8.9308 15.2738 15.2738 17.1917 17.1917 18.2451 18.2451 19.2832 19.2832 21.9647 21.9647 23.8253 23.8253 24.5391 24.5391 27.7167 27.7167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9334 0.9334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.3266 ( 798 PWs) bands (ev): -40.0566 -40.0566 -15.9441 -15.9441 -13.5858 -13.5858 -13.3370 -13.3370 9.2731 9.2731 15.1085 15.1085 16.7858 16.7858 17.7084 17.7084 19.8377 19.8377 22.7123 22.7123 24.2290 24.2290 24.7945 24.7945 28.5366 28.5366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 789 PWs) bands (ev): -40.0339 -40.0339 -16.0036 -16.0036 -13.6700 -13.6700 -13.3899 -13.3899 9.6446 9.6446 15.0636 15.0636 16.3725 16.3725 17.0453 17.0453 20.6478 20.6478 23.2592 23.2592 24.2416 24.2416 25.7382 25.7382 28.8738 28.8738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 791 PWs) bands (ev): -40.0224 -40.0224 -16.0340 -16.0340 -13.7127 -13.7127 -13.4202 -13.4202 9.9705 9.9705 14.7931 14.7931 16.2918 16.2918 16.5973 16.5973 21.5760 21.5760 22.8614 22.8614 24.1521 24.1521 27.4321 27.4321 28.1501 28.1501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 787 PWs) bands (ev): -40.0258 -40.0258 -16.0249 -16.0249 -13.7048 -13.7048 -13.4074 -13.4074 10.1356 10.1356 14.5509 14.5509 16.2444 16.2444 16.3780 16.3780 22.0232 22.0232 22.6349 22.6349 24.2187 24.2187 26.7101 26.7101 29.0758 29.0758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1603 0.1603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.4082 ( 783 PWs) bands (ev): -40.0430 -40.0430 -15.9813 -15.9813 -13.6511 -13.6511 -13.3521 -13.3521 9.9812 9.9812 14.5747 14.5747 16.2772 16.2772 16.4208 16.4208 21.1643 21.1643 23.2418 23.2418 24.2734 24.2734 25.5775 25.5775 29.6767 29.6767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 795 PWs) bands (ev): -40.0680 -40.0680 -15.9194 -15.9194 -13.5705 -13.5705 -13.2770 -13.2770 9.5295 9.5295 14.8898 14.8898 16.4647 16.4647 16.8306 16.8306 20.4767 20.4767 22.5752 22.5752 23.8295 23.8295 25.6866 25.6866 29.0795 29.0795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 792 PWs) bands (ev): -40.0598 -40.0598 -15.9540 -15.9540 -13.6366 -13.6366 -13.2442 -13.2442 10.1089 10.1089 14.3100 14.3100 15.9553 15.9553 16.2773 16.2773 21.2565 21.2565 22.5512 22.5512 23.8474 23.8474 28.0071 28.0071 29.2433 29.2433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 796 PWs) bands (ev): -40.0693 -40.0693 -15.9250 -15.9250 -13.5952 -13.5952 -13.2331 -13.2331 9.8127 9.8127 14.7055 14.7055 15.9810 15.9810 16.4375 16.4375 21.2682 21.2682 22.1696 22.1696 23.5564 23.5564 27.1480 27.1480 29.6092 29.6092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 795 PWs) bands (ev): -40.0680 -40.0680 -15.9194 -15.9194 -13.5705 -13.5705 -13.2770 -13.2770 9.5295 9.5295 14.8898 14.8898 16.4647 16.4647 16.8306 16.8306 20.4767 20.4767 22.5752 22.5752 23.8295 23.8295 25.6866 25.6866 29.0795 29.0795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 798 PWs) bands (ev): -40.0566 -40.0566 -15.9441 -15.9441 -13.5858 -13.5858 -13.3370 -13.3370 9.2731 9.2731 15.1085 15.1085 16.7858 16.7858 17.7084 17.7084 19.8377 19.8377 22.7123 22.7123 24.2290 24.2290 24.7945 24.7945 28.5366 28.5366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -40.0388 -40.0388 -15.9882 -15.9882 -13.6429 -13.6429 -13.3836 -13.3836 9.1041 9.1041 15.5540 15.5540 16.6680 16.6680 18.6085 18.6085 19.5553 19.5553 22.7554 22.7554 24.2684 24.2684 24.6380 24.6380 28.4663 28.4663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 786 PWs) bands (ev): -40.0223 -40.0223 -16.0302 -16.0302 -13.6961 -13.6961 -13.4320 -13.4320 9.1150 9.1150 16.0604 16.0604 16.4143 16.4143 18.1117 18.1117 20.2838 20.2838 23.3971 23.3971 24.1437 24.1437 24.5146 24.5146 28.3595 28.3595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -40.0124 -40.0124 -16.0514 -16.0514 -13.7149 -13.7149 -13.4771 -13.4771 9.3430 9.3430 15.9137 15.9137 16.5207 16.5207 17.3018 17.3018 20.9733 20.9733 23.3794 23.3794 24.0631 24.0631 25.6199 25.6199 27.6309 27.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 789 PWs) bands (ev): -40.0143 -40.0143 -16.0478 -16.0478 -13.7133 -13.7133 -13.4761 -13.4761 9.7363 9.7363 15.2875 15.2875 16.4446 16.4446 16.7494 16.7494 21.6861 21.6861 22.7486 22.7486 24.2893 24.2893 26.7706 26.7706 27.4709 27.4709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 787 PWs) bands (ev): -40.0258 -40.0258 -16.0249 -16.0249 -13.7048 -13.7048 -13.4074 -13.4074 10.1356 10.1356 14.5509 14.5509 16.2444 16.2444 16.3780 16.3780 22.0232 22.0232 22.6349 22.6349 24.2187 24.2187 26.7101 26.7101 29.0758 29.0758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1603 0.1603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.3266 ( 794 PWs) bands (ev): -40.0434 -40.0434 -15.9913 -15.9913 -13.6782 -13.6782 -13.3130 -13.3130 10.2877 10.2877 14.1567 14.1567 15.9939 15.9939 16.3276 16.3276 21.4276 21.4276 22.9039 22.9039 24.1695 24.1695 27.4249 27.4249 29.4662 29.4662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 791 PWs) bands (ev): -40.0432 -40.0432 -16.0071 -16.0071 -13.7117 -13.7117 -13.2596 -13.2596 10.9812 10.9812 13.4037 13.4037 15.6968 15.6968 15.7610 15.7610 22.2587 22.2587 22.8373 22.8373 24.4492 24.4492 28.5376 28.5376 29.6958 29.6958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2858 ( 791 PWs) bands (ev): -40.0467 -40.0467 -15.9955 -15.9955 -13.6965 -13.6965 -13.2556 -13.2556 10.8143 10.8143 13.5809 13.5809 15.6425 15.6425 15.9023 15.9023 22.2826 22.2826 22.6289 22.6289 24.2401 24.2401 28.6327 28.6327 29.5524 29.5524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 794 PWs) bands (ev): -40.0434 -40.0434 -15.9913 -15.9913 -13.6782 -13.6782 -13.3130 -13.3130 10.2877 10.2877 14.1567 14.1567 15.9939 15.9939 16.3276 16.3276 21.4276 21.4276 22.9039 22.9039 24.1695 24.1695 27.4249 27.4249 29.4662 29.4662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 789 PWs) bands (ev): -40.0339 -40.0339 -16.0036 -16.0036 -13.6700 -13.6700 -13.3899 -13.3899 9.6446 9.6446 15.0636 15.0636 16.3725 16.3725 17.0453 17.0453 20.6478 20.6478 23.2592 23.2592 24.2416 24.2416 25.7382 25.7382 28.8738 28.8738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 786 PWs) bands (ev): -40.0223 -40.0223 -16.0302 -16.0302 -13.6961 -13.6961 -13.4320 -13.4320 9.1150 9.1150 16.0604 16.0604 16.4143 16.4143 18.1117 18.1117 20.2838 20.2838 23.3971 23.3971 24.1437 24.1437 24.5146 24.5146 28.3595 28.3595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 782 PWs) bands (ev): -40.0128 -40.0128 -16.0548 -16.0548 -13.7320 -13.7320 -13.4476 -13.4476 8.8574 8.8574 16.2965 16.2965 16.7775 16.7775 19.0613 19.0613 19.9834 19.9834 23.3804 23.3804 23.9556 23.9556 24.0902 24.0902 27.9504 27.9504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 782 PWs) bands (ev): -40.0092 -40.0092 -16.0622 -16.0622 -13.7354 -13.7354 -13.4700 -13.4700 8.9394 8.9394 16.2638 16.2638 16.9081 16.9081 18.2401 18.2401 20.6242 20.6242 23.7378 23.7378 23.8534 23.8534 24.1902 24.1902 27.6286 27.6286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -40.0124 -40.0124 -16.0514 -16.0514 -13.7149 -13.7149 -13.4771 -13.4771 9.3430 9.3430 15.9137 15.9137 16.5207 16.5207 17.3018 17.3018 20.9733 20.9733 23.3794 23.3794 24.0631 24.0631 25.6199 25.6199 27.6309 27.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 791 PWs) bands (ev): -40.0224 -40.0224 -16.0340 -16.0340 -13.7127 -13.7127 -13.4202 -13.4202 9.9705 9.9705 14.7931 14.7931 16.2918 16.2918 16.5973 16.5973 21.5760 21.5760 22.8614 22.8614 24.1521 24.1521 27.4321 27.4321 28.1501 28.1501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 794 PWs) bands (ev): -40.0340 -40.0340 -16.0193 -16.0193 -13.7180 -13.7180 -13.3266 -13.3266 10.6264 10.6264 13.8230 13.8230 15.9644 15.9644 16.0506 16.0506 22.2758 22.2758 22.5837 22.5837 24.2474 24.2474 28.5719 28.5719 29.2755 29.2755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.2449 ( 797 PWs) bands (ev): -40.0530 -40.0530 -15.9588 -15.9588 -13.6191 -13.6191 -13.3211 -13.3211 9.5838 9.5838 14.8128 14.8128 16.4292 16.4292 17.2828 17.2828 20.1190 20.1190 22.8146 22.8146 24.1384 24.1384 26.0883 26.0883 28.7855 28.7855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 795 PWs) bands (ev): -40.0680 -40.0680 -15.9194 -15.9194 -13.5705 -13.5705 -13.2770 -13.2770 9.5295 9.5295 14.8898 14.8898 16.4647 16.4647 16.8306 16.8306 20.4767 20.4767 22.5752 22.5752 23.8295 23.8295 25.6866 25.6866 29.0795 29.0795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 797 PWs) bands (ev): -40.0738 -40.0738 -15.9037 -15.9037 -13.5509 -13.5509 -13.2622 -13.2622 9.5063 9.5063 15.0949 15.0949 16.1857 16.1857 16.7090 16.7090 20.7126 20.7126 22.7113 22.7113 23.7090 23.7090 25.1290 25.1290 29.5269 29.5269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 789 PWs) bands (ev): -40.0339 -40.0339 -16.0036 -16.0036 -13.6700 -13.6700 -13.3899 -13.3899 9.6446 9.6446 15.0636 15.0636 16.3725 16.3725 17.0453 17.0453 20.6478 20.6478 23.2592 23.2592 24.2416 24.2416 25.7382 25.7382 28.8738 28.8738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 776 PWs) bands (ev): -40.0182 -40.0182 -16.0371 -16.0371 -13.6973 -13.6973 -13.4632 -13.4632 9.6948 9.6948 15.4118 15.4118 16.2935 16.2935 16.7301 16.7301 21.6041 21.6041 23.1090 23.1090 24.1870 24.1870 25.7628 25.7628 28.2470 28.2470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 778 PWs) bands (ev): -40.0125 -40.0125 -16.0494 -16.0494 -13.7016 -13.7016 -13.4984 -13.4984 9.7152 9.7152 15.5024 15.5024 16.3437 16.3437 16.6280 16.6280 22.3845 22.3845 22.4949 22.4949 24.0175 24.0175 26.8405 26.8405 26.9897 26.9897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 792 PWs) bands (ev): -40.0340 -40.0340 -16.0133 -16.0133 -13.7019 -13.7019 -13.3486 -13.3486 10.1763 10.1763 14.3403 14.3403 16.1276 16.1276 16.4938 16.4938 21.1829 21.1829 23.0490 23.0490 24.2970 24.2970 27.8705 27.8705 28.7527 28.7527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 794 PWs) bands (ev): -40.0434 -40.0434 -15.9913 -15.9913 -13.6782 -13.6782 -13.3130 -13.3130 10.2877 10.2877 14.1567 14.1567 15.9939 15.9939 16.3276 16.3276 21.4276 21.4276 22.9039 22.9039 24.1695 24.1695 27.4249 27.4249 29.4662 29.4662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 787 PWs) bands (ev): -40.0467 -40.0467 -15.9772 -15.9772 -13.6575 -13.6575 -13.3184 -13.3184 10.2331 10.2331 14.2481 14.2481 15.9269 15.9269 16.3672 16.3672 21.5360 21.5360 22.9836 22.9836 24.0734 24.0734 26.3671 26.3671 30.3657 30.3657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 783 PWs) bands (ev): -40.0430 -40.0430 -15.9813 -15.9813 -13.6511 -13.6511 -13.3521 -13.3521 9.9812 9.9812 14.5747 14.5747 16.2772 16.2772 16.4208 16.4208 21.1643 21.1643 23.2418 23.2418 24.2734 24.2734 25.5775 25.5775 29.6767 29.6767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 789 PWs) bands (ev): -40.0339 -40.0339 -16.0036 -16.0036 -13.6700 -13.6700 -13.3899 -13.3899 9.6446 9.6446 15.0636 15.0636 16.3725 16.3725 17.0453 17.0453 20.6478 20.6478 23.2592 23.2592 24.2416 24.2416 25.7382 25.7382 28.8738 28.8738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -40.0221 -40.0221 -16.0315 -16.0315 -13.7027 -13.7027 -13.4271 -13.4271 9.3983 9.3983 15.5268 15.5268 16.4379 16.4379 17.6498 17.6498 20.2895 20.2895 23.3251 23.3251 24.2135 24.2135 25.8158 25.8158 28.2971 28.2971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -40.0124 -40.0124 -16.0514 -16.0514 -13.7149 -13.7149 -13.4771 -13.4771 9.3430 9.3430 15.9137 15.9137 16.5207 16.5207 17.3018 17.3018 20.9733 20.9733 23.3794 23.3794 24.0631 24.0631 25.6199 25.6199 27.6309 27.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 778 PWs) bands (ev): -40.0089 -40.0089 -16.0568 -16.0568 -13.6999 -13.6999 -13.5216 -13.5216 9.4744 9.4744 16.2452 16.2452 16.4008 16.4008 16.5558 16.5558 21.9534 21.9534 23.2162 23.2162 23.8410 23.8410 25.8517 25.8517 26.9954 26.9954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9700 0.9700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.1225 ( 778 PWs) bands (ev): -40.0125 -40.0125 -16.0494 -16.0494 -13.7016 -13.7016 -13.4984 -13.4984 9.7152 9.7152 15.5024 15.5024 16.3437 16.3437 16.6280 16.6280 22.3845 22.3845 22.4949 22.4949 24.0175 24.0175 26.8405 26.8405 26.9897 26.9897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 791 PWs) bands (ev): -40.0224 -40.0224 -16.0340 -16.0340 -13.7127 -13.7127 -13.4202 -13.4202 9.9705 9.9705 14.7931 14.7931 16.2918 16.2918 16.5973 16.5973 21.5760 21.5760 22.8614 22.8614 24.1521 24.1521 27.4321 27.4321 28.1501 28.1501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -40.0314 -40.0314 -16.0198 -16.0198 -13.7151 -13.7151 -13.3495 -13.3495 10.4922 10.4922 14.0021 14.0021 16.0173 16.0173 16.1849 16.1849 22.3365 22.3365 22.4707 22.4707 24.1417 24.1417 27.9103 27.9103 29.6040 29.6040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 794 PWs) bands (ev): -40.0340 -40.0340 -16.0193 -16.0193 -13.7180 -13.7180 -13.3266 -13.3266 10.6264 10.6264 13.8230 13.8230 15.9644 15.9644 16.0506 16.0506 22.2758 22.2758 22.5837 22.5837 24.2474 24.2474 28.5719 28.5719 29.2755 29.2755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4491 ( 787 PWs) bands (ev): -40.0258 -40.0258 -16.0249 -16.0249 -13.7048 -13.7048 -13.4074 -13.4074 10.1356 10.1356 14.5509 14.5509 16.2444 16.2444 16.3780 16.3780 22.0232 22.0232 22.6349 22.6349 24.2187 24.2187 26.7101 26.7101 29.0758 29.0758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1604 0.1604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 776 PWs) bands (ev): -40.0182 -40.0182 -16.0371 -16.0371 -13.6973 -13.6973 -13.4632 -13.4632 9.6948 9.6948 15.4118 15.4118 16.2935 16.2935 16.7301 16.7301 21.6041 21.6041 23.1090 23.1090 24.1870 24.1870 25.7628 25.7628 28.2470 28.2470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -40.0124 -40.0124 -16.0514 -16.0514 -13.7149 -13.7149 -13.4771 -13.4771 9.3430 9.3430 15.9137 15.9137 16.5207 16.5207 17.3018 17.3018 20.9733 20.9733 23.3794 23.3794 24.0631 24.0631 25.6199 25.6199 27.6309 27.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 794 PWs) bands (ev): -40.0110 -40.0110 -16.0580 -16.0580 -13.7301 -13.7301 -13.4729 -13.4729 9.2102 9.2102 15.8753 15.8753 16.7535 16.7535 17.8742 17.8742 20.3728 20.3728 23.3522 23.3522 24.2110 24.2110 25.6902 25.6902 27.4070 27.4070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 787 PWs) bands (ev): -40.0178 -40.0178 -16.0424 -16.0424 -13.7213 -13.7213 -13.4412 -13.4412 9.8180 9.8180 15.0145 15.0145 16.4314 16.4314 16.8086 16.8086 21.2861 21.2861 22.8677 22.8677 24.3147 24.3147 27.3007 27.3007 27.8064 27.8064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 791 PWs) bands (ev): -40.0224 -40.0224 -16.0340 -16.0340 -13.7127 -13.7127 -13.4202 -13.4202 9.9705 9.9705 14.7931 14.7931 16.2918 16.2918 16.5973 16.5973 21.5760 21.5760 22.8614 22.8614 24.1521 24.1521 27.4321 27.4321 28.1501 28.1501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 787 PWs) bands (ev): -40.0258 -40.0258 -16.0249 -16.0249 -13.7048 -13.7048 -13.4074 -13.4074 10.1356 10.1356 14.5509 14.5509 16.2444 16.2444 16.3780 16.3780 22.0232 22.0232 22.6349 22.6349 24.2187 24.2187 26.7101 26.7101 29.0758 29.0758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1604 0.1604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.4082 ( 788 PWs) bands (ev): -40.0272 -40.0272 -16.0208 -16.0208 -13.7038 -13.7038 -13.4015 -13.4015 10.2086 10.2086 14.4337 14.4337 16.1982 16.1982 16.3619 16.3619 22.1332 22.1332 22.5127 22.5127 24.4615 24.4615 26.2407 26.2407 29.5990 29.5990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.6351-0.3266 ( 789 PWs) bands (ev): -40.0143 -40.0143 -16.0478 -16.0478 -13.7132 -13.7132 -13.4761 -13.4761 9.7363 9.7363 15.2875 15.2875 16.4446 16.4446 16.7494 16.7494 21.6861 21.6861 22.7486 22.7486 24.2893 24.2893 26.7706 26.7706 27.4709 27.4709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 778 PWs) bands (ev): -40.0125 -40.0125 -16.0494 -16.0494 -13.7016 -13.7016 -13.4984 -13.4984 9.7152 9.7152 15.5024 15.5024 16.3437 16.3437 16.6280 16.6280 22.3845 22.3845 22.4949 22.4949 24.0175 24.0175 26.8405 26.8405 26.9897 26.9897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 22.0006 ev ! total energy = -151.96230671 Ry Harris-Foulkes estimate = -151.96230671 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -10.51830789 Ry hartree contribution = 18.05190866 Ry xc contribution = -24.26073385 Ry ewald contribution = -135.23511408 Ry smearing contrib. (-TS) = -0.00005955 Ry convergence has been achieved in 8 iterations Writing output data file MoC.save init_run : 0.80s CPU 0.96s WALL ( 1 calls) electrons : 18.26s CPU 20.75s WALL ( 1 calls) Called by init_run: wfcinit : 0.70s CPU 0.74s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 15.39s CPU 17.60s WALL ( 8 calls) sum_band : 2.73s CPU 2.80s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.01s WALL ( 9 calls) newd : 0.12s CPU 0.12s WALL ( 9 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 1972 calls) cegterg : 15.01s CPU 15.43s WALL ( 928 calls) Called by sum_band: sum_band:bec : 0.96s CPU 0.99s WALL ( 928 calls) addusdens : 0.04s CPU 0.04s WALL ( 8 calls) Called by *egterg: h_psi : 8.60s CPU 8.86s WALL ( 2975 calls) s_psi : 0.27s CPU 0.31s WALL ( 2975 calls) g_psi : 0.01s CPU 0.01s WALL ( 1931 calls) cdiaghg : 5.73s CPU 5.78s WALL ( 2859 calls) cegterg:over : 0.37s CPU 0.38s WALL ( 1931 calls) cegterg:upda : 0.22s CPU 0.26s WALL ( 1931 calls) cegterg:last : 0.14s CPU 0.14s WALL ( 928 calls) cdiaghg:chol : 0.30s CPU 0.31s WALL ( 2859 calls) cdiaghg:inve : 0.10s CPU 0.07s WALL ( 2859 calls) cdiaghg:para : 0.39s CPU 0.42s WALL ( 5718 calls) Called by h_psi: h_psi:vloc : 7.90s CPU 8.10s WALL ( 2975 calls) h_psi:vnl : 0.68s CPU 0.75s WALL ( 2975 calls) add_vuspsi : 0.38s CPU 0.41s WALL ( 2975 calls) General routines calbec : 0.39s CPU 0.44s WALL ( 3903 calls) fft : 0.01s CPU 0.02s WALL ( 263 calls) ffts : 0.00s CPU 0.00s WALL ( 68 calls) fftw : 9.00s CPU 9.19s WALL ( 295836 calls) interpolate : 0.00s CPU 0.01s WALL ( 68 calls) Parallel routines fft_scatter : 4.99s CPU 5.27s WALL ( 296167 calls) PWSCF : 21.82s CPU 30.20s WALL This run was terminated on: 16:51:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=