Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:14:15 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 4 368 154 30 Max 21 13 6 372 167 33 Sum 745 433 151 13323 5817 1139 bravais-lattice index = 14 lattice parameter (alat) = 5.7498 a.u. unit-cell volume = 134.4159 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 5.749832 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 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: 5817 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 44, 22) NL pseudopotentials 0.02 Mb ( 22, 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 ( 130) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 44, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.03 Mb ( 48, 2, 22) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 13.99946, renormalised to 14.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 16.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 4.6 secs total energy = -93.33406943 Ry Harris-Foulkes estimate = -93.55797661 Ry estimated scf accuracy < 0.31817088 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-03, avg # of iterations = 3.1 total cpu time spent up to now is 7.3 secs total energy = -92.86760920 Ry Harris-Foulkes estimate = -93.97922623 Ry estimated scf accuracy < 4.71618196 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-03, avg # of iterations = 3.0 total cpu time spent up to now is 9.7 secs total energy = -93.51498757 Ry Harris-Foulkes estimate = -93.54252151 Ry estimated scf accuracy < 0.10404814 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.7 secs total energy = -93.52032494 Ry Harris-Foulkes estimate = -93.52679391 Ry estimated scf accuracy < 0.02318390 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 1.9 total cpu time spent up to now is 13.6 secs total energy = -93.52401834 Ry Harris-Foulkes estimate = -93.52421104 Ry estimated scf accuracy < 0.00043691 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-06, avg # of iterations = 3.6 total cpu time spent up to now is 16.6 secs total energy = -93.52425359 Ry Harris-Foulkes estimate = -93.52426528 Ry estimated scf accuracy < 0.00004011 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-07, avg # of iterations = 1.2 total cpu time spent up to now is 18.3 secs total energy = -93.52425026 Ry Harris-Foulkes estimate = -93.52425567 Ry estimated scf accuracy < 0.00001226 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-08, avg # of iterations = 3.0 total cpu time spent up to now is 20.7 secs total energy = -93.52425375 Ry Harris-Foulkes estimate = -93.52425381 Ry estimated scf accuracy < 0.00000109 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-09, avg # of iterations = 1.8 total cpu time spent up to now is 22.6 secs total energy = -93.52425352 Ry Harris-Foulkes estimate = -93.52425397 Ry estimated scf accuracy < 0.00000093 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-09, avg # of iterations = 1.4 total cpu time spent up to now is 24.3 secs total energy = -93.52425361 Ry Harris-Foulkes estimate = -93.52425363 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-10, avg # of iterations = 3.0 total cpu time spent up to now is 26.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 725 PWs) bands (ev): -9.5559 -9.5559 7.2753 7.2753 7.3216 7.3216 7.3216 7.3216 9.6483 9.6483 9.6483 9.6483 9.7383 9.7383 10.2002 10.2002 10.2002 10.2002 11.9517 11.9517 27.1748 27.1748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1225 ( 728 PWs) bands (ev): -9.4635 -9.4635 6.6279 6.6279 6.9927 6.9927 7.0142 7.0142 9.7630 9.7630 9.7680 9.7680 9.8581 9.8581 10.5256 10.5256 10.5379 10.5379 12.5674 12.5674 25.8309 25.8309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 730 PWs) bands (ev): -9.2114 -9.2114 5.3288 5.3288 6.4050 6.4050 6.4171 6.4171 9.9990 9.9990 10.0187 10.0187 10.1009 10.1009 11.2457 11.2457 11.2631 11.2631 13.8449 13.8449 23.6773 23.6773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 748 PWs) bands (ev): -8.8761 -8.8761 4.0814 4.0814 5.8623 5.8623 5.8691 5.8691 10.3055 10.3055 10.3177 10.3177 10.4206 10.4206 11.9853 11.9853 12.0012 12.0012 15.0638 15.0638 21.7898 21.7898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 739 PWs) bands (ev): -8.5813 -8.5813 3.1979 3.1979 5.5012 5.5012 5.5054 5.5054 10.5678 10.5678 10.5736 10.5736 10.7600 10.7600 12.5277 12.5277 12.5410 12.5410 15.7667 15.7667 20.6392 20.6392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -8.4621 -8.4621 2.8770 2.8770 5.3759 5.3759 5.3793 5.3793 10.6662 10.6662 10.6776 10.6776 10.9252 10.9252 12.7291 12.7291 12.7413 12.7413 15.9204 15.9204 20.3167 20.3167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9454 0.9454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0408 ( 728 PWs) bands (ev): -9.4635 -9.4635 6.6279 6.6279 6.9927 6.9927 7.0142 7.0142 9.7630 9.7630 9.7680 9.7680 9.8581 9.8581 10.5256 10.5256 10.5379 10.5379 12.5674 12.5674 25.8309 25.8309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 733 PWs) bands (ev): -9.4349 -9.4349 6.2901 6.2901 7.0594 7.0594 7.0914 7.0914 9.5554 9.5554 9.9526 9.9526 10.0108 10.0108 10.2459 10.2459 10.6789 10.6789 12.8709 12.8709 25.9034 25.9034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 729 PWs) bands (ev): -9.2422 -9.2422 5.3986 5.3986 6.5727 6.5727 6.6881 6.6881 9.5919 9.5919 10.1697 10.1697 10.2517 10.2517 10.6578 10.6578 11.1710 11.1710 13.9785 13.9785 24.3885 24.3885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 737 PWs) bands (ev): -8.9426 -8.9426 4.3862 4.3862 5.9207 5.9207 6.1480 6.1480 9.8309 9.8309 10.4188 10.4188 10.5280 10.5280 11.3502 11.3502 11.8577 11.8577 15.1957 15.1957 22.4277 22.4277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 736 PWs) bands (ev): -8.6401 -8.6401 3.5213 3.5213 5.4722 5.4722 5.6981 5.6981 10.1783 10.1783 10.6352 10.6352 10.7854 10.7854 12.0291 12.0291 12.3496 12.3496 16.1239 16.1239 20.9289 20.9289 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 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 ( 734 PWs) bands (ev): -8.4630 -8.4630 3.0624 3.0624 5.2907 5.2907 5.4420 5.4420 10.5063 10.5063 10.6996 10.6996 10.9003 10.9003 12.4620 12.4620 12.5373 12.5373 16.5131 16.5131 20.2699 20.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.5307 ( 738 PWs) bands (ev): -8.4993 -8.4993 3.1528 3.1528 5.3787 5.3787 5.4178 5.4178 10.5684 10.5684 10.5997 10.5997 10.8475 10.8475 12.1921 12.1921 12.7216 12.7216 16.4317 16.4317 20.3975 20.3975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.4082 ( 739 PWs) bands (ev): -8.7302 -8.7302 3.7691 3.7691 5.6252 5.6252 5.7210 5.7210 10.3084 10.3084 10.3770 10.3770 10.7162 10.7162 11.6392 11.6392 12.5085 12.5085 15.8212 15.8212 21.3381 21.3381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 734 PWs) bands (ev): -9.0455 -9.0455 4.7408 4.7408 6.0307 6.0307 6.2626 6.2626 10.0256 10.0256 10.1333 10.1333 10.4441 10.4441 10.9705 10.9705 11.9522 11.9522 14.7015 14.7015 23.0016 23.0016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3821 0.3821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.1633 ( 729 PWs) bands (ev): -9.3200 -9.3200 5.8147 5.8147 6.5510 6.5510 6.8185 6.8185 9.8170 9.8170 9.9385 9.9385 10.1192 10.1192 10.4973 10.4973 11.2120 11.2120 13.4313 13.4313 24.7498 24.7498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 730 PWs) bands (ev): -9.2114 -9.2114 5.3288 5.3288 6.4050 6.4050 6.4171 6.4171 9.9990 9.9990 10.0187 10.0187 10.1009 10.1009 11.2457 11.2457 11.2631 11.2631 13.8448 13.8448 23.6773 23.6773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 729 PWs) bands (ev): -9.2422 -9.2422 5.3986 5.3986 6.5727 6.5727 6.6881 6.6881 9.5919 9.5919 10.1697 10.1697 10.2517 10.2517 10.6578 10.6578 11.1710 11.1710 13.9785 13.9785 24.3885 24.3885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 725 PWs) bands (ev): -9.1290 -9.1290 4.9156 4.9156 6.6623 6.6623 6.6964 6.6964 9.2523 9.2523 10.3480 10.3480 10.4868 10.4868 10.5603 10.5603 11.0704 11.0704 14.8531 14.8531 24.5847 24.5847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2858 ( 731 PWs) bands (ev): -8.9070 -8.9070 4.3512 4.3512 6.2113 6.2113 6.3703 6.3703 9.2807 9.2807 10.5197 10.5197 10.7183 10.7183 10.8882 10.8882 11.4306 11.4306 15.8728 15.8728 23.2353 23.2353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 725 PWs) bands (ev): -8.6521 -8.6521 3.8658 3.8658 5.5558 5.5558 5.9568 5.9568 9.5942 9.5942 10.7292 10.7292 10.8836 10.8836 11.4122 11.4122 11.8432 11.8432 16.8400 16.8400 21.4380 21.4380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.6940 ( 730 PWs) bands (ev): -8.4638 -8.4638 3.5383 3.5383 5.1299 5.1299 5.6236 5.6236 10.0310 10.0310 10.7728 10.7728 10.9240 10.9240 11.9531 11.9531 12.0296 12.0296 17.6293 17.6293 20.2794 20.2794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9496 0.9496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 729 PWs) bands (ev): -8.4265 -8.4265 3.4617 3.4617 5.0602 5.0602 5.4577 5.4577 10.4316 10.4316 10.6472 10.6472 10.8253 10.8253 11.7269 11.7269 12.5191 12.5191 17.8402 17.8402 20.0809 20.0809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 734 PWs) bands (ev): -8.5582 -8.5582 3.6789 3.6789 5.3246 5.3246 5.4855 5.4855 10.4182 10.4182 10.5372 10.5372 10.7668 10.7668 11.3052 11.3052 12.7024 12.7024 17.1237 17.1237 20.9853 20.9853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 732 PWs) bands (ev): -8.7979 -8.7979 4.1362 4.1362 5.6926 5.6926 5.8127 5.8127 10.1827 10.1827 10.4192 10.4192 10.6331 10.6331 10.9654 10.9654 12.4938 12.4938 15.9338 15.9338 22.2501 22.2502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4736 0.4736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2041 ( 734 PWs) bands (ev): -9.0455 -9.0455 4.7408 4.7408 6.0307 6.0307 6.2626 6.2626 10.0256 10.0256 10.1333 10.1333 10.4441 10.4441 10.9705 10.9705 11.9522 11.9522 14.7015 14.7015 23.0016 23.0016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3821 0.3821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.1225 ( 748 PWs) bands (ev): -8.8761 -8.8761 4.0814 4.0814 5.8623 5.8623 5.8691 5.8691 10.3055 10.3055 10.3177 10.3177 10.4206 10.4206 11.9853 11.9853 12.0012 12.0012 15.0638 15.0638 21.7898 21.7898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 737 PWs) bands (ev): -8.9426 -8.9426 4.3862 4.3862 5.9207 5.9207 6.1480 6.1480 9.8309 9.8309 10.4188 10.4188 10.5280 10.5280 11.3502 11.3502 11.8577 11.8577 15.1957 15.1957 22.4277 22.4277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 731 PWs) bands (ev): -8.9070 -8.9070 4.3512 4.3512 6.2113 6.2113 6.3703 6.3703 9.2807 9.2807 10.5197 10.5197 10.7183 10.7183 10.8882 10.8882 11.4306 11.4306 15.8728 15.8728 23.2353 23.2353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.2449 ( 721 PWs) bands (ev): -8.7822 -8.7822 4.1182 4.1182 6.3758 6.3758 6.4121 6.4121 8.8889 8.8889 10.4968 10.4968 10.8435 10.8435 10.9215 10.9215 11.2749 11.2749 16.5816 16.5816 22.6174 22.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9579 0.9579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.3674 ( 730 PWs) bands (ev): -8.6128 -8.6128 3.9541 3.9541 5.9720 5.9720 6.1875 6.1875 8.9858 8.9858 10.7221 10.7221 10.9397 10.9397 11.0304 11.0304 11.4070 11.4070 17.2643 17.2643 21.4328 21.4328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8561 0.8561 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.7348 ( 729 PWs) bands (ev): -8.4620 -8.4620 3.9584 3.9584 5.2486 5.2486 5.8792 5.8792 9.4201 9.4201 10.8595 10.8595 10.9731 10.9731 11.4045 11.4045 11.4941 11.4941 18.0991 18.0991 20.5817 20.5817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.3392 0.3392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.6124 ( 725 PWs) bands (ev): -8.3899 -8.3899 4.0559 4.0559 4.6976 4.6976 5.6177 5.6177 9.9576 9.9576 10.7644 10.7644 10.9099 10.9099 11.3829 11.3829 12.0173 12.0173 19.1590 19.1590 19.9142 19.9142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9816 0.9816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.4899 ( 728 PWs) bands (ev): -8.4270 -8.4270 3.8510 3.8510 4.8473 4.8473 5.4793 5.4793 10.4252 10.4252 10.5922 10.5922 10.8173 10.8173 11.2236 11.2236 12.5108 12.5108 18.6031 18.6031 20.5884 20.5884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 734 PWs) bands (ev): -8.5582 -8.5582 3.6789 3.6789 5.3246 5.3246 5.4855 5.4855 10.4182 10.4182 10.5372 10.5372 10.7668 10.7668 11.3052 11.3052 12.7024 12.7024 17.1237 17.1237 20.9853 20.9853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 739 PWs) bands (ev): -8.7302 -8.7302 3.7691 3.7691 5.6252 5.6252 5.7210 5.7210 10.3084 10.3084 10.3770 10.3770 10.7162 10.7162 11.6392 11.6392 12.5085 12.5085 15.8212 15.8212 21.3381 21.3381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 739 PWs) bands (ev): -8.5813 -8.5813 3.1979 3.1979 5.5012 5.5012 5.5054 5.5054 10.5678 10.5678 10.5736 10.5736 10.7600 10.7600 12.5277 12.5277 12.5410 12.5410 15.7667 15.7667 20.6392 20.6392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 736 PWs) bands (ev): -8.6401 -8.6401 3.5213 3.5213 5.4722 5.4722 5.6981 5.6981 10.1783 10.1783 10.6353 10.6353 10.7854 10.7854 12.0291 12.0291 12.3496 12.3496 16.1239 16.1239 20.9289 20.9289 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 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 ( 725 PWs) bands (ev): -8.6521 -8.6521 3.8658 3.8658 5.5558 5.5558 5.9568 5.9568 9.5942 9.5942 10.7292 10.7292 10.8836 10.8836 11.4122 11.4122 11.8432 11.8432 16.8400 16.8400 21.4380 21.4380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2041 ( 730 PWs) bands (ev): -8.6128 -8.6128 3.9541 3.9541 5.9720 5.9720 6.1875 6.1875 8.9858 8.9858 10.7221 10.7221 10.9397 10.9397 11.0304 11.0304 11.4070 11.4070 17.2643 17.2643 21.4328 21.4328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8561 0.8561 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 729 PWs) bands (ev): -8.5385 -8.5385 3.9359 3.9359 6.2407 6.2407 6.2792 6.2792 8.6055 8.6055 10.6160 10.6160 10.9460 10.9460 11.0378 11.0378 11.2181 11.2181 17.4519 17.4519 20.7867 20.7867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7896 0.7896 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.7757 ( 732 PWs) bands (ev): -8.4584 -8.4584 4.0058 4.0058 5.8455 5.8455 6.1228 6.1228 8.8129 8.8129 10.8415 10.8415 10.9424 10.9424 11.0383 11.0383 11.1982 11.1982 17.8147 17.8147 20.4292 20.4292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8299 0.8299 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 728 PWs) bands (ev): -8.4021 -8.4021 4.2009 4.2009 5.0417 5.0417 5.8653 5.8653 9.3590 9.3590 10.8749 10.8749 10.9816 10.9816 11.2309 11.2309 11.4010 11.4010 18.5506 18.5506 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 0.9986 0.9986 0.2147 0.2147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.5307 ( 725 PWs) bands (ev): -8.3899 -8.3899 4.0559 4.0559 4.6976 4.6976 5.6177 5.6177 9.9576 9.9576 10.7644 10.7644 10.9099 10.9099 11.3829 11.3829 12.0173 12.0173 19.1590 19.1590 19.9142 19.9142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9816 0.9816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 729 PWs) bands (ev): -8.4265 -8.4265 3.4617 3.4617 5.0602 5.0602 5.4577 5.4577 10.4316 10.4316 10.6472 10.6472 10.8253 10.8253 11.7269 11.7269 12.5191 12.5191 17.8402 17.8402 20.0809 20.0809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 738 PWs) bands (ev): -8.4993 -8.4993 3.1528 3.1528 5.3787 5.3787 5.4178 5.4178 10.5684 10.5684 10.5997 10.5997 10.8475 10.8475 12.1921 12.1921 12.7216 12.7216 16.4317 16.4317 20.3975 20.3975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 718 PWs) bands (ev): -8.4621 -8.4621 2.8770 2.8770 5.3759 5.3759 5.3793 5.3793 10.6662 10.6662 10.6776 10.6776 10.9252 10.9252 12.7291 12.7291 12.7413 12.7413 15.9204 15.9204 20.3167 20.3167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9454 0.9454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3266 ( 734 PWs) bands (ev): -8.4630 -8.4630 3.0624 3.0624 5.2907 5.2907 5.4420 5.4420 10.5063 10.5063 10.6996 10.6996 10.9003 10.9003 12.4620 12.4620 12.5373 12.5373 16.5131 16.5131 20.2699 20.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4491 ( 730 PWs) bands (ev): -8.4638 -8.4638 3.5382 3.5382 5.1299 5.1299 5.6236 5.6236 10.0310 10.0310 10.7728 10.7728 10.9240 10.9240 11.9531 11.9531 12.0296 12.0296 17.6293 17.6293 20.2794 20.2794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9496 0.9496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5715 ( 729 PWs) bands (ev): -8.4620 -8.4620 3.9584 3.9584 5.2486 5.2486 5.8792 5.8792 9.4201 9.4201 10.8595 10.8595 10.9731 10.9731 11.4045 11.4045 11.4941 11.4941 18.0991 18.0991 20.5818 20.5818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.3392 0.3392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6940 ( 732 PWs) bands (ev): -8.4584 -8.4584 4.0058 4.0058 5.8455 5.8455 6.1228 6.1228 8.8129 8.8129 10.8415 10.8415 10.9424 10.9424 11.0383 11.0383 11.1982 11.1982 17.8147 17.8147 20.4292 20.4292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8299 0.8299 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 740 PWs) bands (ev): -8.4565 -8.4565 3.9775 3.9775 6.2068 6.2068 6.2462 6.2462 8.4992 8.4992 10.6616 10.6616 10.9316 10.9316 11.0456 11.0456 11.1131 11.1131 17.6047 17.6047 20.3169 20.3169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9154 0.9154 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.1225 ( 729 PWs) bands (ev): -9.2422 -9.2422 5.3986 5.3986 6.5727 6.5727 6.6881 6.6881 9.5919 9.5919 10.1697 10.1697 10.2517 10.2517 10.6578 10.6578 11.1710 11.1710 13.9785 13.9785 24.3885 24.3885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 729 PWs) bands (ev): -9.3200 -9.3200 5.8147 5.8147 6.5510 6.5510 6.8185 6.8185 9.8170 9.8170 9.9385 9.9385 10.1192 10.1192 10.4973 10.4973 11.2120 11.2120 13.4313 13.4313 24.7498 24.7498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 729 PWs) bands (ev): -9.0321 -9.0321 4.6981 4.6981 6.1832 6.1832 6.3658 6.3658 9.6240 9.6240 10.4187 10.4187 10.4934 10.4934 10.7394 10.7394 11.6807 11.6807 15.0648 15.0648 23.4900 23.4900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 729 PWs) bands (ev): -8.7578 -8.7578 4.0225 4.0225 5.6847 5.6847 5.8827 5.8827 9.8651 9.8651 10.5738 10.5738 10.7523 10.7523 11.1517 11.1517 12.2278 12.2278 16.2036 16.2036 21.9420 21.9420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 729 PWs) bands (ev): -8.5219 -8.5219 3.5121 3.5121 5.2878 5.2878 5.5530 5.5530 10.1942 10.1942 10.6884 10.6884 10.8629 10.8629 11.6835 11.6835 12.4739 12.4739 17.1205 17.1205 20.5885 20.5885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.6124 ( 730 PWs) bands (ev): -8.4281 -8.4281 3.3177 3.3177 5.1454 5.1454 5.4390 5.4390 10.4584 10.4584 10.6120 10.6120 10.8940 10.8940 11.9870 11.9870 12.4578 12.4578 17.4938 17.4938 20.0802 20.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.1633 ( 737 PWs) bands (ev): -8.9426 -8.9426 4.3862 4.3862 5.9207 5.9207 6.1480 6.1480 9.8309 9.8309 10.4188 10.4188 10.5280 10.5280 11.3502 11.3502 11.8577 11.8577 15.1957 15.1957 22.4277 22.4277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 734 PWs) bands (ev): -9.0455 -9.0455 4.7408 4.7408 6.0307 6.0307 6.2626 6.2626 10.0256 10.0256 10.1333 10.1333 10.4441 10.4441 10.9705 10.9705 11.9522 11.9522 14.7015 14.7015 23.0016 23.0016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3821 0.3821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.0816 ( 729 PWs) bands (ev): -9.0321 -9.0321 4.6981 4.6981 6.1832 6.1832 6.3658 6.3658 9.6240 9.6240 10.4187 10.4187 10.4934 10.4934 10.7394 10.7394 11.6807 11.6807 15.0648 15.0648 23.4900 23.4900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 731 PWs) bands (ev): -8.9070 -8.9070 4.3512 4.3512 6.2113 6.2113 6.3703 6.3703 9.2807 9.2807 10.5197 10.5197 10.7183 10.7183 10.8882 10.8882 11.4306 11.4306 15.8728 15.8728 23.2353 23.2353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.3266 ( 730 PWs) bands (ev): -8.7129 -8.7129 4.0357 4.0357 5.9664 5.9664 6.0165 6.0165 9.3387 9.3387 10.6640 10.6640 10.8574 10.8574 10.9853 10.9853 11.7061 11.7061 16.7719 16.7719 22.3767 22.3767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.1728 0.1728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.7757 ( 735 PWs) bands (ev): -8.5204 -8.5204 3.8707 3.8707 5.3825 5.3825 5.7175 5.7175 9.6708 9.6708 10.7679 10.7679 10.9388 10.9388 11.2222 11.2222 11.9575 11.9575 17.7348 17.7348 21.0053 21.0053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8646 0.8646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.6532 ( 731 PWs) bands (ev): -8.4068 -8.4068 3.8364 3.8364 4.9430 4.9430 5.5150 5.5150 10.0914 10.0914 10.6538 10.6538 10.9458 10.9458 11.5002 11.5002 12.0707 12.0707 18.6921 18.6921 20.0162 20.0162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7923 0.7923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.5307 ( 726 PWs) bands (ev): -8.4213 -8.4213 3.8102 3.8102 4.9591 4.9591 5.4428 5.4428 10.3686 10.3686 10.5121 10.5121 10.8975 10.8975 11.3435 11.3435 12.3495 12.3495 18.5777 18.5777 20.2480 20.2481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9925 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.4082 ( 732 PWs) bands (ev): -8.5576 -8.5576 3.8295 3.8295 5.3664 5.3664 5.5203 5.5203 10.1090 10.1090 10.6735 10.6735 10.8180 10.8180 11.1197 11.1197 12.4656 12.4656 17.4207 17.4207 21.5504 21.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 729 PWs) bands (ev): -8.7578 -8.7578 4.0225 4.0225 5.6847 5.6847 5.8827 5.8827 9.8651 9.8651 10.5738 10.5738 10.7523 10.7523 11.1517 11.1517 12.2278 12.2278 16.2036 16.2036 21.9420 21.9420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 736 PWs) bands (ev): -8.6401 -8.6401 3.5213 3.5213 5.4722 5.4722 5.6981 5.6981 10.1783 10.1783 10.6352 10.6352 10.7854 10.7854 12.0291 12.0291 12.3496 12.3496 16.1239 16.1239 20.9289 20.9289 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 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 ( 739 PWs) bands (ev): -8.7302 -8.7302 3.7691 3.7691 5.6252 5.6252 5.7210 5.7210 10.3083 10.3083 10.3770 10.3770 10.7162 10.7162 11.6392 11.6392 12.5085 12.5085 15.8212 15.8212 21.3381 21.3381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 729 PWs) bands (ev): -8.7578 -8.7578 4.0225 4.0225 5.6848 5.6848 5.8827 5.8827 9.8651 9.8651 10.5738 10.5738 10.7523 10.7523 11.1517 11.1517 12.2278 12.2278 16.2036 16.2036 21.9420 21.9420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 730 PWs) bands (ev): -8.7129 -8.7129 4.0357 4.0357 5.9664 5.9664 6.0165 6.0165 9.3387 9.3387 10.6640 10.6640 10.8574 10.8574 10.9853 10.9853 11.7061 11.7061 16.7719 16.7719 22.3767 22.3767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.1728 0.1728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.2858 ( 730 PWs) bands (ev): -8.6128 -8.6128 3.9541 3.9541 5.9720 5.9720 6.1875 6.1875 8.9858 8.9858 10.7221 10.7221 10.9397 10.9397 11.0304 11.0304 11.4070 11.4070 17.2643 17.2643 21.4328 21.4328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8561 0.8561 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.8165 ( 735 PWs) bands (ev): -8.4955 -8.4955 3.9782 3.9782 5.8145 5.8145 5.8469 5.8469 9.1224 9.1224 10.8002 10.8002 10.9650 10.9650 11.0455 11.0455 11.4590 11.4590 17.8355 17.8355 20.7708 20.7708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4812 0.4812 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.6940 ( 731 PWs) bands (ev): -8.4054 -8.4054 4.1717 4.1717 5.1197 5.1197 5.6450 5.6450 9.5613 9.5613 10.7904 10.7904 10.9802 10.9802 11.1337 11.1337 11.6075 11.6075 18.6780 18.6780 20.4566 20.4566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2328 0.2328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.5715 ( 725 PWs) bands (ev): -8.3769 -8.3769 4.3703 4.3703 4.5386 4.5386 5.4947 5.4947 10.0613 10.0613 10.6240 10.6240 10.9599 10.9599 11.2012 11.2012 11.9635 11.9635 19.6352 19.6352 20.1743 20.1743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5746 0.5746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.4491 ( 726 PWs) bands (ev): -8.4213 -8.4213 3.8102 3.8102 4.9591 4.9591 5.4428 5.4428 10.3686 10.3686 10.5121 10.5121 10.8975 10.8975 11.3435 11.3435 12.3495 12.3495 18.5777 18.5778 20.2481 20.2481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9925 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.3266 ( 729 PWs) bands (ev): -8.5219 -8.5219 3.5121 3.5121 5.2878 5.2878 5.5530 5.5530 10.1942 10.1942 10.6884 10.6884 10.8629 10.8629 11.6835 11.6835 12.4739 12.4739 17.1205 17.1205 20.5885 20.5885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.1633 ( 734 PWs) bands (ev): -8.4630 -8.4630 3.0624 3.0624 5.2907 5.2907 5.4420 5.4420 10.5063 10.5063 10.6996 10.6996 10.9003 10.9003 12.4620 12.4620 12.5373 12.5373 16.5131 16.5131 20.2698 20.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.2858 ( 738 PWs) bands (ev): -8.4993 -8.4993 3.1528 3.1528 5.3787 5.3787 5.4178 5.4178 10.5684 10.5684 10.5997 10.5997 10.8475 10.8475 12.1921 12.1921 12.7216 12.7216 16.4317 16.4317 20.3975 20.3975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.4082 ( 729 PWs) bands (ev): -8.5219 -8.5219 3.5121 3.5121 5.2878 5.2878 5.5530 5.5530 10.1942 10.1942 10.6884 10.6884 10.8629 10.8629 11.6835 11.6835 12.4739 12.4739 17.1205 17.1205 20.5885 20.5885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.5307 ( 735 PWs) bands (ev): -8.5204 -8.5204 3.8707 3.8707 5.3825 5.3825 5.7175 5.7175 9.6708 9.6708 10.7679 10.7679 10.9388 10.9388 11.2222 11.2222 11.9575 11.9575 17.7348 17.7348 21.0053 21.0053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8646 0.8646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.6532 ( 735 PWs) bands (ev): -8.4955 -8.4955 3.9782 3.9782 5.8145 5.8145 5.8469 5.8469 9.1224 9.1224 10.8002 10.8002 10.9650 10.9650 11.0455 11.0455 11.4590 11.4590 17.8355 17.8355 20.7708 20.7708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4812 0.4812 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.4491 ( 732 PWs) bands (ev): -8.4584 -8.4584 4.0058 4.0058 5.8455 5.8455 6.1228 6.1228 8.8129 8.8129 10.8415 10.8415 10.9424 10.9424 11.0383 11.0383 11.1982 11.1982 17.8147 17.8147 20.4292 20.4292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8299 0.8299 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.3266 ( 734 PWs) bands (ev): -8.4244 -8.4244 4.0909 4.0909 5.7556 5.7556 5.7869 5.7869 9.0441 9.0441 10.8683 10.8683 10.9207 10.9207 11.0391 11.0391 11.2801 11.2801 18.1184 18.1184 20.3556 20.3556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9600 0.9600 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.2041 ( 731 PWs) bands (ev): -8.4054 -8.4054 4.1717 4.1717 5.1197 5.1197 5.6450 5.6450 9.5613 9.5613 10.7904 10.7904 10.9802 10.9802 11.1337 11.1337 11.6075 11.6075 18.6780 18.6780 20.4566 20.4566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2328 0.2328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.0816 ( 731 PWs) bands (ev): -8.4068 -8.4068 3.8364 3.8364 4.9430 4.9430 5.5150 5.5150 10.0914 10.0914 10.6538 10.6538 10.9458 10.9458 11.5002 11.5002 12.0707 12.0707 18.6921 18.6921 20.0162 20.0162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7923 0.7923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.0408 ( 730 PWs) bands (ev): -8.4281 -8.4281 3.3177 3.3177 5.1454 5.1454 5.4390 5.4390 10.4584 10.4584 10.6120 10.6120 10.8940 10.8940 11.9870 11.9870 12.4578 12.4578 17.4938 17.4938 20.0802 20.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 725 PWs) bands (ev): -8.6521 -8.6521 3.8658 3.8658 5.5558 5.5558 5.9568 5.9568 9.5942 9.5942 10.7292 10.7292 10.8836 10.8836 11.4122 11.4122 11.8432 11.8432 16.8400 16.8400 21.4380 21.4380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.1225 ( 729 PWs) bands (ev): -8.7578 -8.7578 4.0225 4.0225 5.6847 5.6847 5.8828 5.8828 9.8651 9.8651 10.5738 10.5738 10.7523 10.7523 11.1517 11.1517 12.2278 12.2278 16.2036 16.2036 21.9420 21.9420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 732 PWs) bands (ev): -8.7979 -8.7979 4.1362 4.1362 5.6926 5.6926 5.8127 5.8127 10.1827 10.1827 10.4192 10.4192 10.6331 10.6331 10.9654 10.9654 12.4938 12.4938 15.9338 15.9338 22.2501 22.2502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4736 0.4736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.8573 ( 735 PWs) bands (ev): -8.5204 -8.5204 3.8707 3.8707 5.3825 5.3825 5.7176 5.7176 9.6708 9.6708 10.7679 10.7679 10.9388 10.9388 11.2222 11.2222 11.9575 11.9575 17.7348 17.7348 21.0053 21.0053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8646 0.8646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 737 PWs) bands (ev): -8.4132 -8.4132 4.0853 4.0853 5.1054 5.1054 5.3774 5.3774 9.9904 9.9904 10.6187 10.6187 10.9675 10.9675 11.1273 11.1273 11.9706 11.9706 18.8423 18.8423 20.6362 20.6362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4360 0.4360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.6124 ( 730 PWs) bands (ev): -8.3720 -8.3720 4.3436 4.3436 4.7669 4.7669 5.2969 5.2969 10.3039 10.3039 10.3744 10.3744 10.9762 10.9762 11.1533 11.1533 11.9007 11.9007 19.6805 19.6805 20.1621 20.1621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2902 0.2902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.1225 ( 730 PWs) bands (ev): -8.4638 -8.4638 3.5382 3.5382 5.1299 5.1299 5.6236 5.6236 10.0310 10.0310 10.7728 10.7728 10.9240 10.9240 11.9531 11.9531 12.0296 12.0296 17.6293 17.6293 20.2794 20.2794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9496 0.9496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.2449 ( 729 PWs) bands (ev): -8.5219 -8.5219 3.5121 3.5121 5.2878 5.2878 5.5530 5.5530 10.1942 10.1942 10.6884 10.6884 10.8629 10.8629 11.6835 11.6835 12.4739 12.4739 17.1205 17.1205 20.5885 20.5885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.3674 ( 734 PWs) bands (ev): -8.5582 -8.5582 3.6789 3.6789 5.3246 5.3246 5.4855 5.4855 10.4182 10.4182 10.5372 10.5372 10.7668 10.7668 11.3052 11.3052 12.7024 12.7024 17.1237 17.1237 20.9853 20.9853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 732 PWs) bands (ev): -8.5576 -8.5576 3.8295 3.8295 5.3664 5.3664 5.5203 5.5203 10.1090 10.1090 10.6735 10.6735 10.8180 10.8180 11.1197 11.1197 12.4656 12.4656 17.4207 17.4207 21.5504 21.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 735 PWs) bands (ev): -8.5204 -8.5204 3.8707 3.8707 5.3825 5.3825 5.7176 5.7176 9.6708 9.6708 10.7679 10.7679 10.9388 10.9388 11.2222 11.2222 11.9575 11.9575 17.7348 17.7348 21.0053 21.0053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8646 0.8646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.4899 ( 729 PWs) bands (ev): -8.4620 -8.4620 3.9584 3.9584 5.2486 5.2486 5.8792 5.8792 9.4201 9.4201 10.8595 10.8595 10.9731 10.9731 11.4045 11.4045 11.4941 11.4941 18.0991 18.0991 20.5817 20.5817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.3391 0.3391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.3674 ( 731 PWs) bands (ev): -8.4054 -8.4054 4.1717 4.1717 5.1197 5.1197 5.6450 5.6450 9.5613 9.5613 10.7904 10.7904 10.9802 10.9802 11.1337 11.1337 11.6075 11.6075 18.6780 18.6780 20.4566 20.4566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2328 0.2328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.2449 ( 726 PWs) bands (ev): -8.3715 -8.3715 4.4385 4.4385 5.0219 5.0219 5.1884 5.1884 9.9476 9.9476 10.6137 10.6137 10.9315 10.9315 11.0566 11.0566 11.7223 11.7223 19.3137 19.3137 20.5903 20.5903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9156 0.9156 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.1225 ( 730 PWs) bands (ev): -8.3720 -8.3720 4.3436 4.3436 4.7669 4.7669 5.2969 5.2969 10.3039 10.3039 10.3744 10.3744 10.9762 10.9762 11.1533 11.1533 11.9007 11.9007 19.6805 19.6805 20.1621 20.1621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2902 0.2902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.0000 ( 731 PWs) bands (ev): -8.4068 -8.4068 3.8364 3.8364 4.9430 4.9430 5.5150 5.5150 10.0914 10.0914 10.6538 10.6538 10.9458 10.9458 11.5002 11.5002 12.0707 12.0707 18.6921 18.6921 20.0162 20.0162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7923 0.7923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 729 PWs) bands (ev): -8.4265 -8.4265 3.4617 3.4617 5.0602 5.0602 5.4577 5.4577 10.4316 10.4316 10.6472 10.6472 10.8253 10.8253 11.7269 11.7269 12.5191 12.5191 17.8402 17.8402 20.0809 20.0809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 730 PWs) bands (ev): -8.4281 -8.4281 3.3177 3.3177 5.1453 5.1453 5.4390 5.4390 10.4584 10.4584 10.6120 10.6120 10.8940 10.8940 11.9870 11.9870 12.4578 12.4578 17.4938 17.4938 20.0802 20.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.4491 ( 726 PWs) bands (ev): -8.4213 -8.4213 3.8102 3.8102 4.9591 4.9591 5.4428 5.4428 10.3686 10.3686 10.5121 10.5121 10.8975 10.8975 11.3435 11.3435 12.3495 12.3495 18.5778 18.5778 20.2480 20.2481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9925 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 737 PWs) bands (ev): -8.4132 -8.4132 4.0853 4.0853 5.1054 5.1054 5.3774 5.3774 9.9904 9.9904 10.6187 10.6187 10.9675 10.9675 11.1273 11.1273 11.9706 11.9706 18.8423 18.8423 20.6362 20.6362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4360 0.4360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.5307 ( 731 PWs) bands (ev): -8.4054 -8.4054 4.1717 4.1717 5.1197 5.1197 5.6450 5.6450 9.5613 9.5613 10.7904 10.7904 10.9802 10.9802 11.1337 11.1337 11.6075 11.6075 18.6780 18.6780 20.4566 20.4566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2328 0.2328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 728 PWs) bands (ev): -8.4021 -8.4021 4.2009 4.2009 5.0417 5.0417 5.8653 5.8653 9.3590 9.3590 10.8749 10.8749 10.9816 10.9816 11.2309 11.2309 11.4010 11.4010 18.5506 18.5506 20.3943 20.3944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.2147 0.2147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.0408 ( 725 PWs) bands (ev): -8.3899 -8.3899 4.0559 4.0559 4.6976 4.6976 5.6178 5.6178 9.9576 9.9576 10.7644 10.7644 10.9099 10.9099 11.3829 11.3829 12.0173 12.0173 19.1590 19.1590 19.9142 19.9142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9816 0.9816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.1633 ( 731 PWs) bands (ev): -8.4068 -8.4068 3.8364 3.8364 4.9430 4.9430 5.5150 5.5150 10.0914 10.0914 10.6538 10.6538 10.9458 10.9458 11.5002 11.5002 12.0707 12.0707 18.6921 18.6921 20.0162 20.0162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7923 0.7923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.2858 ( 726 PWs) bands (ev): -8.4213 -8.4213 3.8102 3.8102 4.9591 4.9591 5.4428 5.4428 10.3686 10.3686 10.5121 10.5121 10.8975 10.8975 11.3435 11.3435 12.3495 12.3495 18.5778 18.5778 20.2481 20.2481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9925 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.4082 ( 728 PWs) bands (ev): -8.4270 -8.4270 3.8510 3.8510 4.8473 4.8473 5.4793 5.4793 10.4252 10.4252 10.5922 10.5922 10.8173 10.8173 11.2236 11.2236 12.5108 12.5108 18.6031 18.6031 20.5884 20.5885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 725 PWs) bands (ev): -8.3769 -8.3769 4.3703 4.3703 4.5386 4.5386 5.4947 5.4947 10.0613 10.0613 10.6240 10.6240 10.9599 10.9599 11.2012 11.2012 11.9635 11.9635 19.6352 19.6352 20.1743 20.1743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5746 0.5746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351-0.2041 ( 730 PWs) bands (ev): -8.3720 -8.3720 4.3436 4.3436 4.7669 4.7669 5.2970 5.2970 10.3039 10.3039 10.3744 10.3744 10.9762 10.9762 11.1533 11.1533 11.9007 11.9007 19.6805 19.6805 20.1621 20.1621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2902 0.2902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.9640 ev ! total energy = -93.52425363 Ry Harris-Foulkes estimate = -93.52425363 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1.81842794 Ry hartree contribution = 15.69742533 Ry xc contribution = -38.15341156 Ry ewald contribution = -69.24936265 Ry smearing contrib. (-TS) = -0.00047679 Ry convergence has been achieved in 11 iterations Writing output data file FeO.save init_run : 0.74s CPU 0.84s WALL ( 1 calls) electrons : 23.52s CPU 24.61s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.69s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 19.92s CPU 20.85s WALL ( 11 calls) sum_band : 3.42s CPU 3.54s WALL ( 11 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.01s CPU 0.01s WALL ( 12 calls) newd : 0.16s CPU 0.17s WALL ( 12 calls) mix_rho : 0.01s CPU 0.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 2668 calls) cegterg : 19.52s CPU 20.12s WALL ( 1276 calls) Called by sum_band: sum_band:bec : 1.31s CPU 1.34s WALL ( 1276 calls) addusdens : 0.05s CPU 0.06s WALL ( 11 calls) Called by *egterg: h_psi : 10.28s CPU 10.66s WALL ( 4623 calls) s_psi : 0.39s CPU 0.36s WALL ( 4623 calls) g_psi : 0.01s CPU 0.01s WALL ( 3231 calls) cdiaghg : 7.99s CPU 8.23s WALL ( 4507 calls) cegterg:over : 0.43s CPU 0.44s WALL ( 3231 calls) cegterg:upda : 0.30s CPU 0.34s WALL ( 3231 calls) cegterg:last : 0.14s CPU 0.17s WALL ( 1276 calls) cdiaghg:chol : 0.41s CPU 0.47s WALL ( 4507 calls) cdiaghg:inve : 0.09s CPU 0.10s WALL ( 4507 calls) cdiaghg:para : 0.64s CPU 0.61s WALL ( 9014 calls) Called by h_psi: h_psi:vloc : 9.51s CPU 9.74s WALL ( 4623 calls) h_psi:vnl : 0.76s CPU 0.90s WALL ( 4623 calls) add_vuspsi : 0.44s CPU 0.47s WALL ( 4623 calls) General routines calbec : 0.44s CPU 0.54s WALL ( 5899 calls) fft : 0.03s CPU 0.03s WALL ( 356 calls) ffts : 0.01s CPU 0.00s WALL ( 92 calls) fftw : 10.78s CPU 11.08s WALL ( 341900 calls) interpolate : 0.02s CPU 0.01s WALL ( 92 calls) Parallel routines fft_scatter : 6.26s CPU 6.49s WALL ( 342348 calls) PWSCF : 26.73s CPU 29.91s WALL This run was terminated on: 18:14:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=