Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:43:24 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 15 4 484 228 39 Max 26 16 5 486 240 43 Sum 889 547 169 17453 8363 1471 bravais-lattice index = 14 lattice parameter (alat) = 5.7712 a.u. unit-cell volume = 135.9209 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 5.771212 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 O 6.00 15.99940 O( 1.00) Mg 10.00 24.30500 Mg( 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: 17453 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 8363 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 62, 24) NL pseudopotentials 0.01 Mb ( 31, 28) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 486) G-vector shells 0.00 Mb ( 184) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 62, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.02 Mb ( 28, 2, 24) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000024 0.000000 Initial potential from superposition of free atoms starting charge 15.99908, renormalised to 16.00000 Starting wfc are 18 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 1.6 secs per-process dynamical memory: 10.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 4.9 secs total energy = -159.16321355 Ry Harris-Foulkes estimate = -159.47908277 Ry estimated scf accuracy < 0.43054957 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 3.1 total cpu time spent up to now is 7.5 secs total energy = -159.27630063 Ry Harris-Foulkes estimate = -159.51904576 Ry estimated scf accuracy < 0.52702395 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 1.9 total cpu time spent up to now is 9.4 secs total energy = -159.34707474 Ry Harris-Foulkes estimate = -159.35450224 Ry estimated scf accuracy < 0.01320475 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-05, avg # of iterations = 3.4 total cpu time spent up to now is 12.4 secs total energy = -159.37152030 Ry Harris-Foulkes estimate = -159.39087760 Ry estimated scf accuracy < 0.05717509 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-05, avg # of iterations = 3.0 total cpu time spent up to now is 14.9 secs total energy = -159.37552605 Ry Harris-Foulkes estimate = -159.37689820 Ry estimated scf accuracy < 0.00459690 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-05, avg # of iterations = 1.6 total cpu time spent up to now is 16.7 secs total energy = -159.37569402 Ry Harris-Foulkes estimate = -159.37596424 Ry estimated scf accuracy < 0.00080905 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-06, avg # of iterations = 2.9 total cpu time spent up to now is 19.0 secs total energy = -159.37590314 Ry Harris-Foulkes estimate = -159.37590434 Ry estimated scf accuracy < 0.00000329 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 4.1 total cpu time spent up to now is 22.1 secs total energy = -159.37590786 Ry Harris-Foulkes estimate = -159.37590784 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-10, avg # of iterations = 2.0 total cpu time spent up to now is 24.1 secs total energy = -159.37590784 Ry Harris-Foulkes estimate = -159.37590788 Ry estimated scf accuracy < 0.00000030 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 25.7 secs total energy = -159.37590779 Ry Harris-Foulkes estimate = -159.37590784 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-10, avg # of iterations = 2.7 total cpu time spent up to now is 27.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1037 PWs) bands (ev): -65.6483 -65.6483 -32.5667 -32.5667 -32.2784 -32.2784 -32.2784 -32.2784 -9.9596 -9.9596 6.8966 6.8966 6.9335 6.9335 6.9335 6.9335 10.9661 10.9661 22.3281 22.3281 22.3281 22.3281 22.3281 26.0027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1225 ( 1016 PWs) bands (ev): -65.6477 -65.6477 -32.5689 -32.5689 -32.2825 -32.2825 -32.2789 -32.2789 -9.8651 -9.8651 6.2842 6.2842 6.8509 6.8509 6.8747 6.8747 11.6024 11.6024 21.0909 21.0909 22.5392 22.5392 22.5404 22.5404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 1037 PWs) bands (ev): -65.6463 -65.6463 -32.5756 -32.5756 -32.2936 -32.2936 -32.2807 -32.2807 -9.6069 -9.6069 5.0397 5.0397 6.7012 6.7012 6.7245 6.7245 12.8026 12.8026 19.5536 19.5536 22.9275 22.9275 22.9345 22.9345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1047 PWs) bands (ev): -65.6445 -65.6445 -32.5842 -32.5842 -32.3067 -32.3067 -32.2828 -32.2828 -9.2622 -9.2622 3.8254 3.8254 6.5250 6.5250 6.5475 6.5475 13.8031 13.8031 18.7272 18.7272 22.9197 22.9197 22.9370 22.9370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1038 PWs) bands (ev): -65.6430 -65.6430 -32.5913 -32.5913 -32.3167 -32.3167 -32.2845 -32.2845 -8.9579 -8.9579 2.9525 2.9525 6.3885 6.3885 6.4104 6.4104 14.2749 14.2749 18.6163 18.6163 22.6472 22.6472 22.6703 22.6703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1056 PWs) bands (ev): -65.6424 -65.6424 -32.5943 -32.5943 -32.3206 -32.3206 -32.2852 -32.2852 -8.8344 -8.8344 2.6323 2.6323 6.3377 6.3377 6.3592 6.3592 14.3725 14.3725 18.6959 18.6959 22.5205 22.5205 22.5451 22.5451 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 k = 0.0000 0.1155-0.0408 ( 1016 PWs) bands (ev): -65.6477 -65.6477 -32.5689 -32.5689 -32.2825 -32.2825 -32.2789 -32.2789 -9.8651 -9.8651 6.2842 6.2842 6.8509 6.8509 6.8747 6.8747 11.6024 11.6024 21.0909 21.0909 22.5392 22.5392 22.5404 22.5404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.0816 ( 1014 PWs) bands (ev): -65.6475 -65.6475 -32.5697 -32.5697 -32.2827 -32.2827 -32.2803 -32.2803 -9.8347 -9.8347 6.2169 6.2169 6.7712 6.7712 6.7951 6.7951 11.8034 11.8034 20.7786 20.7786 22.5922 22.5922 22.5962 22.5962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.2041 ( 1021 PWs) bands (ev): -65.6464 -65.6464 -32.5748 -32.5748 -32.2911 -32.2911 -32.2820 -32.2820 -9.6340 -9.6340 5.3014 5.3014 6.6152 6.6152 6.6494 6.6494 12.7962 12.7962 19.5409 19.5409 22.8453 22.8453 22.9208 22.9208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.3266 ( 1040 PWs) bands (ev): -65.6447 -65.6447 -32.5826 -32.5826 -32.3033 -32.3033 -32.2843 -32.2843 -9.3211 -9.3211 4.1864 4.1864 6.4240 6.4240 6.4484 6.4484 13.8941 13.8941 18.6477 18.6477 22.3914 22.3914 23.0787 23.0787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1038 PWs) bands (ev): -65.6431 -65.6431 -32.5901 -32.5901 -32.3141 -32.3141 -32.2864 -32.2864 -9.0038 -9.0038 3.2703 3.2703 6.1994 6.1994 6.3146 6.3146 14.5859 14.5859 18.4478 18.4478 21.7805 21.7805 22.9251 22.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1040 PWs) bands (ev): -65.6422 -65.6422 -32.5944 -32.5944 -32.3199 -32.3199 -32.2875 -32.2875 -8.8176 -8.8176 2.7961 2.7961 6.0375 6.0375 6.2793 6.2793 14.8064 14.8064 18.6019 18.6019 21.4896 21.4896 22.7602 22.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.5307 ( 1041 PWs) bands (ev): -65.6424 -65.6424 -32.5934 -32.5934 -32.3187 -32.3187 -32.2873 -32.2873 -8.8572 -8.8572 2.8982 2.8982 5.9982 5.9982 6.3481 6.3481 14.7809 14.7809 18.5793 18.5793 21.5340 21.5340 22.8115 22.8115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.4082 ( 1040 PWs) bands (ev): -65.6436 -65.6436 -32.5878 -32.5878 -32.3110 -32.3110 -32.2856 -32.2856 -9.1014 -9.1014 3.5435 3.5435 6.0996 6.0996 6.4992 6.4992 14.4301 14.4301 18.5106 18.5106 21.8788 21.8788 23.1427 23.1427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1041 PWs) bands (ev): -65.6453 -65.6453 -32.5799 -32.5799 -32.2994 -32.2994 -32.2832 -32.2832 -9.4318 -9.4318 4.5433 4.5433 6.3237 6.3237 6.6807 6.6807 13.5466 13.5466 18.9696 18.9696 22.3440 22.3440 23.4819 23.4819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.1633 ( 1023 PWs) bands (ev): -65.6469 -65.6469 -32.5727 -32.5727 -32.2884 -32.2884 -32.2806 -32.2806 -9.7170 -9.7170 5.5993 5.5993 6.6199 6.6199 6.8229 6.8229 12.3966 12.3966 20.0428 20.0428 22.5765 22.5765 22.9637 22.9637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 1037 PWs) bands (ev): -65.6463 -65.6463 -32.5756 -32.5756 -32.2936 -32.2936 -32.2807 -32.2807 -9.6069 -9.6069 5.0397 5.0397 6.7012 6.7012 6.7245 6.7245 12.8026 12.8026 19.5536 19.5536 22.9275 22.9275 22.9345 22.9345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1021 PWs) bands (ev): -65.6464 -65.6464 -32.5748 -32.5748 -32.2911 -32.2911 -32.2820 -32.2820 -9.6340 -9.6340 5.3014 5.3014 6.6152 6.6152 6.6494 6.6494 12.7962 12.7962 19.5409 19.5409 22.8453 22.8453 22.9208 22.9208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 1026 PWs) bands (ev): -65.6456 -65.6456 -32.5780 -32.5780 -32.2942 -32.2942 -32.2857 -32.2857 -9.5051 -9.5051 4.9938 4.9938 6.4321 6.4321 6.4556 6.4556 13.4265 13.4265 18.7503 18.7503 22.8766 22.8769 23.2448 23.2510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2858 ( 1036 PWs) bands (ev): -65.6442 -65.6442 -32.5841 -32.5841 -32.3030 -32.3030 -32.2886 -32.2886 -9.2584 -9.2584 4.2902 4.2902 6.1861 6.1861 6.2603 6.2603 14.3915 14.3915 17.9952 17.9952 21.5277 21.5277 23.5297 23.5297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 1036 PWs) bands (ev): -65.6427 -65.6427 -32.5906 -32.5906 -32.3123 -32.3123 -32.2914 -32.2914 -8.9763 -8.9763 3.6124 3.6124 5.7954 5.7954 6.1315 6.1315 15.2820 15.2820 17.8297 17.8297 20.5498 20.5498 23.5157 23.5157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1043 PWs) bands (ev): -65.6417 -65.6417 -32.5951 -32.5951 -32.3184 -32.3184 -32.2934 -32.2934 -8.7712 -8.7712 3.1990 3.1990 5.4085 5.4085 6.1034 6.1034 15.7257 15.7257 18.2249 18.2249 20.0177 20.0177 23.3422 23.3422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1044 PWs) bands (ev): -65.6416 -65.6416 -32.5957 -32.5957 -32.3193 -32.3193 -32.2936 -32.2936 -8.7383 -8.7383 3.1713 3.1713 5.1939 5.1939 6.1835 6.1835 15.8443 15.8443 18.4622 18.4622 19.9028 19.9028 23.2666 23.2666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1038 PWs) bands (ev): -65.6424 -65.6424 -32.5922 -32.5922 -32.3150 -32.3150 -32.2915 -32.2915 -8.8937 -8.8937 3.4996 3.4996 5.2761 5.2761 6.3469 6.3469 15.5711 15.5711 18.3204 18.3204 20.3141 20.3141 23.4424 23.4424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1055 PWs) bands (ev): -65.6438 -65.6438 -32.5863 -32.5863 -32.3075 -32.3075 -32.2877 -32.2877 -9.1625 -9.1625 4.0065 4.0065 5.7084 5.7084 6.5374 6.5374 14.6732 14.6732 18.4338 18.4338 21.2415 21.2415 23.8932 23.8933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1041 PWs) bands (ev): -65.6453 -65.6453 -32.5799 -32.5799 -32.2994 -32.2994 -32.2832 -32.2832 -9.4318 -9.4318 4.5433 4.5433 6.3237 6.3237 6.6807 6.6807 13.5466 13.5466 18.9696 18.9696 22.3440 22.3440 23.4819 23.4819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1047 PWs) bands (ev): -65.6445 -65.6445 -32.5842 -32.5842 -32.3067 -32.3067 -32.2828 -32.2828 -9.2622 -9.2622 3.8254 3.8254 6.5250 6.5250 6.5475 6.5475 13.8031 13.8031 18.7272 18.7272 22.9197 22.9197 22.9370 22.9370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1040 PWs) bands (ev): -65.6447 -65.6447 -32.5826 -32.5826 -32.3033 -32.3033 -32.2843 -32.2843 -9.3211 -9.3211 4.1864 4.1864 6.4240 6.4240 6.4484 6.4484 13.8941 13.8941 18.6477 18.6477 22.3914 22.3914 23.0787 23.0787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1036 PWs) bands (ev): -65.6442 -65.6442 -32.5841 -32.5841 -32.3030 -32.3030 -32.2886 -32.2886 -9.2584 -9.2584 4.2902 4.2902 6.1861 6.1861 6.2603 6.2603 14.3915 14.3915 17.9952 17.9952 21.5277 21.5277 23.5297 23.5297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1030 PWs) bands (ev): -65.6432 -65.6432 -32.5881 -32.5881 -32.3073 -32.3073 -32.2923 -32.2923 -9.0935 -9.0935 3.9744 3.9744 6.0530 6.0530 6.0762 6.0762 15.0238 15.0238 17.2162 17.2162 20.5905 20.5905 23.9812 24.0001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1039 PWs) bands (ev): -65.6420 -65.6420 -32.5930 -32.5930 -32.3136 -32.3136 -32.2956 -32.2956 -8.8833 -8.8833 3.5998 3.5998 5.7300 5.7300 5.9306 5.9306 15.7751 15.7751 16.8974 16.8974 19.7810 19.7810 24.1679 24.1680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1039 PWs) bands (ev): -65.6411 -65.6411 -32.5966 -32.5966 -32.3178 -32.3178 -32.2987 -32.2987 -8.7086 -8.7086 3.4609 3.4609 5.1132 5.1132 5.8984 5.8984 16.3074 16.3074 17.4311 17.4311 19.2244 19.2244 24.0399 24.0399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1042 PWs) bands (ev): -65.6409 -65.6409 -32.5977 -32.5977 -32.3189 -32.3189 -32.2999 -32.2999 -8.6437 -8.6437 3.6434 3.6434 4.4759 4.4759 5.9789 5.9789 16.6299 16.6299 18.2264 18.2264 18.8556 18.8556 23.8076 23.8076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1037 PWs) bands (ev): -65.6414 -65.6414 -32.5959 -32.5959 -32.3177 -32.3177 -32.2973 -32.2973 -8.7166 -8.7166 3.6994 3.6994 4.4887 4.4887 6.1475 6.1475 16.5382 16.5382 18.3660 18.3660 19.1054 19.1054 23.6182 23.6182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1038 PWs) bands (ev): -65.6424 -65.6424 -32.5922 -32.5922 -32.3150 -32.3150 -32.2915 -32.2915 -8.8937 -8.8937 3.4996 3.4996 5.2761 5.2761 6.3469 6.3469 15.5711 15.5711 18.3204 18.3204 20.3141 20.3141 23.4423 23.4424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1040 PWs) bands (ev): -65.6436 -65.6436 -32.5878 -32.5878 -32.3110 -32.3110 -32.2856 -32.2856 -9.1014 -9.1014 3.5435 3.5435 6.0996 6.0996 6.4992 6.4992 14.4301 14.4301 18.5106 18.5106 21.8788 21.8788 23.1427 23.1427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1038 PWs) bands (ev): -65.6430 -65.6430 -32.5913 -32.5913 -32.3167 -32.3167 -32.2845 -32.2845 -8.9579 -8.9579 2.9525 2.9525 6.3885 6.3885 6.4104 6.4104 14.2749 14.2749 18.6163 18.6163 22.6472 22.6472 22.6703 22.6703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1038 PWs) bands (ev): -65.6431 -65.6431 -32.5901 -32.5901 -32.3141 -32.3141 -32.2864 -32.2864 -9.0038 -9.0038 3.2703 3.2703 6.1994 6.1994 6.3146 6.3146 14.5859 14.5859 18.4478 18.4478 21.7805 21.7805 22.9251 22.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1036 PWs) bands (ev): -65.6427 -65.6427 -32.5906 -32.5906 -32.3123 -32.3123 -32.2914 -32.2914 -8.9763 -8.9763 3.6124 3.6124 5.7954 5.7954 6.1315 6.1315 15.2820 15.2820 17.8297 17.8297 20.5498 20.5498 23.5157 23.5157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1039 PWs) bands (ev): -65.6420 -65.6420 -32.5930 -32.5930 -32.3136 -32.3136 -32.2956 -32.2956 -8.8833 -8.8833 3.5998 3.5998 5.7300 5.7300 5.9306 5.9306 15.7751 15.7751 16.8974 16.8974 19.7810 19.7810 24.1679 24.1679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1034 PWs) bands (ev): -65.6412 -65.6412 -32.5961 -32.5961 -32.3174 -32.3174 -32.2978 -32.2978 -8.7591 -8.7591 3.3601 3.3601 5.7729 5.7729 5.7959 5.7959 15.9880 15.9880 16.2814 16.2814 19.4008 19.4008 24.5669 24.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1039 PWs) bands (ev): -65.6406 -65.6406 -32.5984 -32.5984 -32.3197 -32.3197 -32.3002 -32.3002 -8.6537 -8.6537 3.2895 3.2895 5.4443 5.4443 5.7413 5.7413 16.1855 16.1855 16.5006 16.5006 19.1817 19.1817 24.5401 24.5401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1037 PWs) bands (ev): -65.6405 -65.6405 -32.5988 -32.5988 -32.3194 -32.3194 -32.3020 -32.3020 -8.6101 -8.6101 3.5204 3.5204 4.7668 4.7668 5.8131 5.8131 16.4775 16.4775 17.4276 17.4276 18.9363 18.9363 24.2061 24.2061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1042 PWs) bands (ev): -65.6409 -65.6409 -32.5977 -32.5977 -32.3189 -32.3189 -32.2999 -32.2999 -8.6437 -8.6437 3.6434 3.6434 4.4759 4.4759 5.9789 5.9789 16.6299 16.6299 18.2264 18.2264 18.8556 18.8556 23.8076 23.8076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1044 PWs) bands (ev): -65.6416 -65.6416 -32.5957 -32.5957 -32.3193 -32.3193 -32.2936 -32.2936 -8.7383 -8.7383 3.1713 3.1713 5.1939 5.1939 6.1835 6.1835 15.8443 15.8443 18.4622 18.4622 19.9028 19.9028 23.2666 23.2666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1041 PWs) bands (ev): -65.6424 -65.6424 -32.5934 -32.5934 -32.3187 -32.3187 -32.2873 -32.2873 -8.8572 -8.8572 2.8982 2.8982 5.9982 5.9982 6.3481 6.3481 14.7809 14.7809 18.5793 18.5793 21.5340 21.5340 22.8115 22.8115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1056 PWs) bands (ev): -65.6424 -65.6424 -32.5943 -32.5943 -32.3206 -32.3206 -32.2852 -32.2852 -8.8344 -8.8344 2.6323 2.6323 6.3377 6.3377 6.3592 6.3592 14.3725 14.3725 18.6959 18.6959 22.5205 22.5205 22.5451 22.5451 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 k = 0.0000-0.5774 0.3266 ( 1040 PWs) bands (ev): -65.6422 -65.6422 -32.5944 -32.5944 -32.3199 -32.3199 -32.2875 -32.2875 -8.8176 -8.8176 2.7961 2.7961 6.0375 6.0375 6.2793 6.2793 14.8064 14.8064 18.6019 18.6019 21.4896 21.4896 22.7602 22.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4491 ( 1043 PWs) bands (ev): -65.6417 -65.6417 -32.5951 -32.5951 -32.3184 -32.3184 -32.2934 -32.2934 -8.7712 -8.7712 3.1990 3.1990 5.4085 5.4085 6.1034 6.1034 15.7257 15.7257 18.2249 18.2249 20.0177 20.0177 23.3422 23.3422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1039 PWs) bands (ev): -65.6411 -65.6411 -32.5966 -32.5966 -32.3178 -32.3178 -32.2987 -32.2987 -8.7086 -8.7086 3.4609 3.4609 5.1132 5.1132 5.8984 5.8984 16.3074 16.3074 17.4311 17.4311 19.2244 19.2244 24.0399 24.0399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1039 PWs) bands (ev): -65.6406 -65.6406 -32.5984 -32.5984 -32.3197 -32.3197 -32.3002 -32.3002 -8.6537 -8.6537 3.2895 3.2895 5.4443 5.4443 5.7413 5.7413 16.1855 16.1855 16.5006 16.5006 19.1817 19.1817 24.5401 24.5401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1034 PWs) bands (ev): -65.6404 -65.6404 -32.5991 -32.5991 -32.3211 -32.3211 -32.2999 -32.2999 -8.6316 -8.6316 3.1635 3.1635 5.6710 5.6710 5.6940 5.6940 15.9682 15.9682 16.1404 16.1404 19.2479 19.2479 24.7953 24.7953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1021 PWs) bands (ev): -65.6464 -65.6464 -32.5748 -32.5748 -32.2911 -32.2911 -32.2820 -32.2820 -9.6340 -9.6340 5.3014 5.3014 6.6152 6.6152 6.6494 6.6494 12.7962 12.7962 19.5409 19.5409 22.8453 22.8453 22.9208 22.9208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 1023 PWs) bands (ev): -65.6469 -65.6469 -32.5727 -32.5727 -32.2884 -32.2884 -32.2806 -32.2806 -9.7170 -9.7170 5.5993 5.5993 6.6199 6.6199 6.8229 6.8229 12.3966 12.3966 20.0428 20.0428 22.5765 22.5765 22.9637 22.9637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.2449 ( 1028 PWs) bands (ev): -65.6451 -65.6451 -32.5804 -32.5804 -32.2989 -32.2989 -32.2851 -32.2851 -9.4086 -9.4086 4.6208 4.6208 6.2256 6.2256 6.5561 6.5561 13.7651 13.7651 18.6926 18.6926 22.1549 22.1549 23.7065 23.7065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.3674 ( 1040 PWs) bands (ev): -65.6435 -65.6435 -32.5875 -32.5875 -32.3088 -32.3088 -32.2885 -32.2885 -9.1116 -9.1116 3.8509 3.8509 5.8346 5.8346 6.3843 6.3843 14.8115 14.8115 18.2123 18.2123 21.1771 21.1771 23.4559 23.4559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1041 PWs) bands (ev): -65.6422 -65.6422 -32.5933 -32.5933 -32.3167 -32.3167 -32.2911 -32.2911 -8.8536 -8.8536 3.2462 3.2462 5.5779 5.5779 6.2196 6.2196 15.4228 15.4228 18.3128 18.3128 20.5159 20.5159 23.1124 23.1124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1040 PWs) bands (ev): -65.6417 -65.6417 -32.5955 -32.5955 -32.3197 -32.3197 -32.2920 -32.2920 -8.7501 -8.7501 3.0162 3.0162 5.4908 5.4908 6.1532 6.1532 15.5675 15.5675 18.4932 18.4932 20.3077 20.3077 22.9746 22.9746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.1633 ( 1040 PWs) bands (ev): -65.6447 -65.6447 -32.5826 -32.5826 -32.3033 -32.3033 -32.2843 -32.2843 -9.3211 -9.3211 4.1864 4.1864 6.4240 6.4240 6.4484 6.4484 13.8941 13.8941 18.6477 18.6477 22.3914 22.3914 23.0787 23.0787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1041 PWs) bands (ev): -65.6453 -65.6453 -32.5799 -32.5799 -32.2994 -32.2994 -32.2832 -32.2832 -9.4318 -9.4318 4.5433 4.5433 6.3237 6.3237 6.6807 6.6807 13.5466 13.5466 18.9696 18.9696 22.3440 22.3440 23.4819 23.4819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.0816 ( 1028 PWs) bands (ev): -65.6451 -65.6451 -32.5804 -32.5804 -32.2989 -32.2989 -32.2851 -32.2851 -9.4086 -9.4086 4.6208 4.6208 6.2256 6.2256 6.5561 6.5561 13.7651 13.7651 18.6926 18.6926 22.1549 22.1550 23.7065 23.9066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.2041 ( 1036 PWs) bands (ev): -65.6442 -65.6442 -32.5841 -32.5841 -32.3030 -32.3030 -32.2886 -32.2886 -9.2584 -9.2584 4.2902 4.2902 6.1861 6.1861 6.2603 6.2603 14.3915 14.3915 17.9952 17.9952 21.5277 21.5277 23.5297 23.5297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.3266 ( 1040 PWs) bands (ev): -65.6429 -65.6429 -32.5895 -32.5895 -32.3097 -32.3097 -32.2924 -32.2924 -9.0295 -9.0295 3.8499 3.8499 5.7876 5.7876 6.1135 6.1135 15.3125 15.3125 17.5015 17.5015 20.4612 20.4612 23.6672 23.6672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1044 PWs) bands (ev): -65.6417 -65.6417 -32.5944 -32.5944 -32.3156 -32.3156 -32.2962 -32.2962 -8.8048 -8.8048 3.5379 3.5379 5.3017 5.3017 5.9442 5.9442 16.1764 16.1764 17.6064 17.6064 19.6286 19.6286 23.3200 23.3200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1050 PWs) bands (ev): -65.6411 -65.6411 -32.5970 -32.5970 -32.3186 -32.3186 -32.2984 -32.2984 -8.6775 -8.6775 3.4526 3.4526 4.8705 4.8705 5.8987 5.8987 16.5547 16.5547 18.1795 18.1795 19.1850 19.1850 22.9691 22.9691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1046 PWs) bands (ev): -65.6413 -65.6413 -32.5963 -32.5963 -32.3180 -32.3180 -32.2976 -32.2976 -8.7056 -8.7056 3.5389 3.5389 4.7578 4.7578 6.0033 6.0033 16.5733 16.5733 18.2564 18.2564 19.2234 19.2234 23.0088 23.0088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.4082 ( 1040 PWs) bands (ev): -65.6422 -65.6422 -32.5926 -32.5926 -32.3143 -32.3143 -32.2937 -32.2937 -8.8756 -8.8756 3.6525 3.6525 5.1511 5.1511 6.2001 6.2001 15.9367 15.9367 18.0266 18.0266 19.9718 19.9718 23.3253 23.3253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1040 PWs) bands (ev): -65.6435 -65.6435 -32.5875 -32.5875 -32.3088 -32.3088 -32.2885 -32.2885 -9.1116 -9.1116 3.8509 3.8509 5.8346 5.8346 6.3843 6.3843 14.8115 14.8115 18.2123 18.2123 21.1771 21.1771 23.4559 23.4559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1038 PWs) bands (ev): -65.6431 -65.6431 -32.5901 -32.5901 -32.3141 -32.3141 -32.2864 -32.2864 -9.0038 -9.0038 3.2703 3.2703 6.1994 6.1994 6.3146 6.3146 14.5859 14.5859 18.4478 18.4478 21.7805 21.7805 22.9251 22.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1040 PWs) bands (ev): -65.6436 -65.6436 -32.5878 -32.5878 -32.3110 -32.3110 -32.2856 -32.2856 -9.1014 -9.1014 3.5435 3.5435 6.0996 6.0996 6.4992 6.4992 14.4301 14.4301 18.5106 18.5106 21.8788 21.8788 23.1427 23.1427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1040 PWs) bands (ev): -65.6435 -65.6435 -32.5875 -32.5875 -32.3088 -32.3088 -32.2885 -32.2885 -9.1116 -9.1116 3.8509 3.8509 5.8346 5.8346 6.3843 6.3843 14.8115 14.8115 18.2123 18.2123 21.1771 21.1771 23.4559 23.4559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1040 PWs) bands (ev): -65.6429 -65.6429 -32.5895 -32.5895 -32.3097 -32.3097 -32.2924 -32.2924 -9.0295 -9.0295 3.8499 3.8499 5.7876 5.7876 6.1135 6.1135 15.3125 15.3125 17.5015 17.5015 20.4612 20.4612 23.6672 23.6672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1039 PWs) bands (ev): -65.6420 -65.6420 -32.5930 -32.5930 -32.3136 -32.3136 -32.2956 -32.2956 -8.8833 -8.8833 3.5998 3.5998 5.7300 5.7300 5.9306 5.9306 15.7751 15.7751 16.8974 16.8974 19.7810 19.7810 24.1679 24.1679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1043 PWs) bands (ev): -65.6411 -65.6411 -32.5965 -32.5965 -32.3172 -32.3172 -32.2990 -32.2990 -8.7277 -8.7277 3.4480 3.4480 5.4654 5.4654 5.7107 5.7107 16.4424 16.4424 16.7322 16.7322 19.2535 19.2535 23.7485 23.7485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1043 PWs) bands (ev): -65.6406 -65.6406 -32.5984 -32.5984 -32.3184 -32.3184 -32.3023 -32.3023 -8.6249 -8.6249 3.5766 3.5766 4.8551 4.8551 5.6433 5.6433 16.8315 16.8315 17.5083 17.5083 18.8650 18.8650 23.0060 23.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1040 PWs) bands (ev): -65.6407 -65.6407 -32.5982 -32.5982 -32.3181 -32.3181 -32.3023 -32.3023 -8.6170 -8.6170 4.0228 4.0228 4.1306 4.1306 5.7737 5.7737 17.1115 17.1115 18.3287 18.3287 18.4891 18.4891 22.7001 22.7001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1046 PWs) bands (ev): -65.6413 -65.6413 -32.5963 -32.5963 -32.3180 -32.3180 -32.2976 -32.2976 -8.7056 -8.7056 3.5389 3.5389 4.7578 4.7578 6.0033 6.0033 16.5733 16.5733 18.2564 18.2564 19.2234 19.2234 23.0088 23.0088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.3266 ( 1041 PWs) bands (ev): -65.6422 -65.6422 -32.5933 -32.5933 -32.3167 -32.3167 -32.2911 -32.2911 -8.8536 -8.8536 3.2462 3.2462 5.5779 5.5779 6.2196 6.2196 15.4228 15.4228 18.3128 18.3128 20.5159 20.5159 23.1124 23.1124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1040 PWs) bands (ev): -65.6422 -65.6422 -32.5944 -32.5944 -32.3199 -32.3199 -32.2875 -32.2875 -8.8176 -8.8176 2.7961 2.7961 6.0375 6.0375 6.2793 6.2793 14.8064 14.8064 18.6019 18.6019 21.4896 21.4896 22.7602 22.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.2858 ( 1041 PWs) bands (ev): -65.6424 -65.6424 -32.5934 -32.5934 -32.3187 -32.3187 -32.2873 -32.2873 -8.8572 -8.8572 2.8982 2.8982 5.9982 5.9982 6.3481 6.3481 14.7809 14.7809 18.5793 18.5793 21.5340 21.5340 22.8115 22.8115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.4082 ( 1041 PWs) bands (ev): -65.6422 -65.6422 -32.5933 -32.5933 -32.3167 -32.3167 -32.2911 -32.2911 -8.8536 -8.8536 3.2462 3.2462 5.5779 5.5779 6.2196 6.2196 15.4228 15.4228 18.3128 18.3128 20.5159 20.5159 23.1124 23.1124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1044 PWs) bands (ev): -65.6417 -65.6417 -32.5944 -32.5944 -32.3156 -32.3156 -32.2962 -32.2962 -8.8048 -8.8048 3.5379 3.5379 5.3017 5.3017 5.9442 5.9442 16.1764 16.1764 17.6064 17.6064 19.6286 19.6286 23.3200 23.3200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1043 PWs) bands (ev): -65.6411 -65.6411 -32.5965 -32.5965 -32.3172 -32.3172 -32.2990 -32.2990 -8.7277 -8.7277 3.4480 3.4480 5.4654 5.4654 5.7107 5.7107 16.4424 16.4424 16.7322 16.7322 19.2535 19.2535 23.7485 23.7485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1039 PWs) bands (ev): -65.6406 -65.6406 -32.5984 -32.5984 -32.3197 -32.3197 -32.3002 -32.3002 -8.6537 -8.6537 3.2895 3.2895 5.4443 5.4443 5.7413 5.7413 16.1855 16.1855 16.5006 16.5006 19.1817 19.1817 24.5401 24.5404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1050 PWs) bands (ev): -65.6405 -65.6405 -32.5991 -32.5991 -32.3199 -32.3199 -32.3018 -32.3018 -8.6145 -8.6145 3.3436 3.3436 5.3487 5.3487 5.5419 5.5419 16.4689 16.4689 16.7025 16.7025 19.0723 19.0723 23.7138 23.7138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1043 PWs) bands (ev): -65.6406 -65.6406 -32.5984 -32.5984 -32.3184 -32.3184 -32.3023 -32.3023 -8.6249 -8.6249 3.5766 3.5766 4.8551 4.8551 5.6433 5.6433 16.8315 16.8315 17.5083 17.5083 18.8650 18.8650 23.0060 23.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1050 PWs) bands (ev): -65.6411 -65.6411 -32.5970 -32.5970 -32.3186 -32.3186 -32.2984 -32.2984 -8.6775 -8.6775 3.4526 3.4526 4.8705 4.8705 5.8987 5.8987 16.5547 16.5547 18.1795 18.1795 19.1850 19.1850 22.9691 22.9691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1040 PWs) bands (ev): -65.6417 -65.6417 -32.5955 -32.5955 -32.3197 -32.3197 -32.2920 -32.2920 -8.7501 -8.7501 3.0162 3.0162 5.4908 5.4908 6.1532 6.1532 15.5675 15.5675 18.4932 18.4932 20.3077 20.3077 22.9746 22.9746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 1036 PWs) bands (ev): -65.6427 -65.6427 -32.5906 -32.5906 -32.3123 -32.3123 -32.2914 -32.2914 -8.9763 -8.9763 3.6124 3.6124 5.7954 5.7954 6.1315 6.1315 15.2820 15.2820 17.8297 17.8297 20.5498 20.5498 23.5157 23.5157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1040 PWs) bands (ev): -65.6435 -65.6435 -32.5875 -32.5875 -32.3088 -32.3088 -32.2885 -32.2885 -9.1116 -9.1116 3.8509 3.8509 5.8346 5.8346 6.3843 6.3843 14.8115 14.8115 18.2123 18.2123 21.1771 21.1771 23.4559 23.4559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1055 PWs) bands (ev): -65.6438 -65.6438 -32.5863 -32.5863 -32.3075 -32.3075 -32.2877 -32.2877 -9.1625 -9.1625 4.0065 4.0065 5.7084 5.7084 6.5374 6.5374 14.6732 14.6732 18.4338 18.4338 21.2415 21.2415 23.8932 23.8932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1044 PWs) bands (ev): -65.6417 -65.6417 -32.5944 -32.5944 -32.3156 -32.3156 -32.2962 -32.2962 -8.8048 -8.8048 3.5379 3.5379 5.3017 5.3017 5.9442 5.9442 16.1764 16.1764 17.6064 17.6064 19.6286 19.6286 23.3200 23.3200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1047 PWs) bands (ev): -65.6409 -65.6409 -32.5973 -32.5973 -32.3172 -32.3172 -32.3013 -32.3013 -8.6624 -8.6624 3.6983 3.6983 4.7499 4.7499 5.6593 5.6593 17.2787 17.2787 17.6806 17.6806 18.8476 18.8476 22.5049 22.5049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1048 PWs) bands (ev): -65.6406 -65.6406 -32.5984 -32.5984 -32.3173 -32.3173 -32.3038 -32.3038 -8.6070 -8.6070 3.9333 3.9333 4.3819 4.3819 5.5225 5.5225 17.6029 17.6029 18.1257 18.1257 18.4877 18.4877 21.9699 21.9699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.1225 ( 1043 PWs) bands (ev): -65.6417 -65.6417 -32.5951 -32.5951 -32.3184 -32.3184 -32.2934 -32.2934 -8.7712 -8.7712 3.1990 3.1990 5.4085 5.4085 6.1034 6.1034 15.7257 15.7257 18.2249 18.2249 20.0177 20.0177 23.3422 23.3422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1041 PWs) bands (ev): -65.6422 -65.6422 -32.5933 -32.5933 -32.3167 -32.3167 -32.2911 -32.2911 -8.8536 -8.8536 3.2462 3.2462 5.5779 5.5779 6.2196 6.2196 15.4228 15.4228 18.3128 18.3128 20.5159 20.5159 23.1124 23.1124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1038 PWs) bands (ev): -65.6424 -65.6424 -32.5922 -32.5922 -32.3150 -32.3150 -32.2915 -32.2915 -8.8937 -8.8937 3.4996 3.4996 5.2761 5.2761 6.3469 6.3469 15.5711 15.5711 18.3204 18.3204 20.3141 20.3141 23.4424 23.4424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1040 PWs) bands (ev): -65.6422 -65.6422 -32.5926 -32.5926 -32.3143 -32.3143 -32.2937 -32.2937 -8.8756 -8.8756 3.6525 3.6525 5.1511 5.1511 6.2001 6.2001 15.9367 15.9367 18.0266 18.0266 19.9718 19.9718 23.3253 23.3253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1044 PWs) bands (ev): -65.6417 -65.6417 -32.5944 -32.5944 -32.3156 -32.3156 -32.2962 -32.2962 -8.8048 -8.8048 3.5379 3.5379 5.3017 5.3017 5.9442 5.9442 16.1764 16.1764 17.6064 17.6064 19.6286 19.6286 23.3200 23.3200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1039 PWs) bands (ev): -65.6411 -65.6411 -32.5966 -32.5966 -32.3178 -32.3178 -32.2987 -32.2987 -8.7086 -8.7086 3.4609 3.4609 5.1132 5.1132 5.8984 5.8984 16.3074 16.3074 17.4311 17.4311 19.2244 19.2244 24.0399 24.0399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1043 PWs) bands (ev): -65.6406 -65.6406 -32.5984 -32.5984 -32.3184 -32.3184 -32.3023 -32.3023 -8.6249 -8.6249 3.5766 3.5766 4.8551 4.8551 5.6433 5.6433 16.8315 16.8315 17.5083 17.5083 18.8650 18.8650 23.0060 23.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1042 PWs) bands (ev): -65.6404 -65.6404 -32.5989 -32.5989 -32.3171 -32.3171 -32.3054 -32.3054 -8.5864 -8.5864 3.8584 3.8584 4.6062 4.6062 5.3241 5.3241 17.5486 17.5486 17.9304 17.9304 18.5125 18.5125 21.8937 21.8937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.1225 ( 1048 PWs) bands (ev): -65.6406 -65.6406 -32.5984 -32.5984 -32.3173 -32.3173 -32.3038 -32.3038 -8.6070 -8.6070 3.9333 3.9333 4.3819 4.3819 5.5225 5.5225 17.6029 17.6029 18.1257 18.1257 18.4877 18.4877 21.9699 21.9699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.0000 ( 1050 PWs) bands (ev): -65.6411 -65.6411 -32.5970 -32.5970 -32.3186 -32.3186 -32.2984 -32.2984 -8.6775 -8.6775 3.4526 3.4526 4.8705 4.8705 5.8987 5.8987 16.5547 16.5547 18.1795 18.1795 19.1850 19.1850 22.9691 22.9691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1044 PWs) bands (ev): -65.6416 -65.6416 -32.5957 -32.5957 -32.3193 -32.3193 -32.2936 -32.2936 -8.7383 -8.7383 3.1713 3.1713 5.1939 5.1939 6.1835 6.1835 15.8443 15.8443 18.4622 18.4622 19.9028 19.9028 23.2666 23.2666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1040 PWs) bands (ev): -65.6417 -65.6417 -32.5955 -32.5955 -32.3197 -32.3197 -32.2920 -32.2920 -8.7501 -8.7501 3.0162 3.0162 5.4908 5.4908 6.1532 6.1532 15.5675 15.5675 18.4932 18.4932 20.3077 20.3077 22.9746 22.9746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.4491 ( 1046 PWs) bands (ev): -65.6413 -65.6413 -32.5963 -32.5963 -32.3180 -32.3180 -32.2976 -32.2976 -8.7056 -8.7056 3.5389 3.5389 4.7578 4.7578 6.0033 6.0033 16.5733 16.5733 18.2564 18.2564 19.2234 19.2234 23.0088 23.0088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 1047 PWs) bands (ev): -65.6409 -65.6409 -32.5973 -32.5973 -32.3172 -32.3172 -32.3013 -32.3013 -8.6624 -8.6624 3.6983 3.6983 4.7499 4.7499 5.6593 5.6593 17.2787 17.2787 17.6806 17.6806 18.8476 18.8476 22.5049 22.5049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1043 PWs) bands (ev): -65.6406 -65.6406 -32.5984 -32.5984 -32.3184 -32.3184 -32.3023 -32.3023 -8.6249 -8.6249 3.5766 3.5766 4.8551 4.8551 5.6433 5.6433 16.8315 16.8315 17.5083 17.5083 18.8650 18.8650 23.0060 23.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1037 PWs) bands (ev): -65.6405 -65.6405 -32.5988 -32.5988 -32.3194 -32.3194 -32.3020 -32.3020 -8.6101 -8.6101 3.5204 3.5204 4.7668 4.7668 5.8131 5.8131 16.4775 16.4775 17.4276 17.4276 18.9363 18.9363 24.2061 24.2064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1042 PWs) bands (ev): -65.6409 -65.6409 -32.5977 -32.5977 -32.3189 -32.3189 -32.2999 -32.2999 -8.6437 -8.6437 3.6434 3.6434 4.4759 4.4759 5.9789 5.9789 16.6299 16.6299 18.2264 18.2264 18.8556 18.8556 23.8076 23.8076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1050 PWs) bands (ev): -65.6411 -65.6411 -32.5970 -32.5970 -32.3186 -32.3186 -32.2984 -32.2984 -8.6775 -8.6775 3.4526 3.4526 4.8705 4.8705 5.8987 5.8987 16.5547 16.5547 18.1795 18.1795 19.1850 19.1850 22.9691 22.9691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1046 PWs) bands (ev): -65.6413 -65.6413 -32.5963 -32.5963 -32.3180 -32.3180 -32.2976 -32.2976 -8.7056 -8.7056 3.5389 3.5389 4.7578 4.7578 6.0033 6.0033 16.5733 16.5733 18.2564 18.2564 19.2234 19.2234 23.0088 23.0088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.4082 ( 1037 PWs) bands (ev): -65.6414 -65.6414 -32.5959 -32.5959 -32.3177 -32.3177 -32.2973 -32.2973 -8.7166 -8.7166 3.6994 3.6994 4.4887 4.4887 6.1475 6.1475 16.5382 16.5382 18.3660 18.3660 19.1054 19.1054 23.6182 23.6182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1040 PWs) bands (ev): -65.6407 -65.6407 -32.5982 -32.5982 -32.3181 -32.3181 -32.3023 -32.3023 -8.6170 -8.6170 4.0228 4.0228 4.1306 4.1306 5.7737 5.7737 17.1115 17.1115 18.3287 18.3287 18.4891 18.4891 22.7001 22.7001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1048 PWs) bands (ev): -65.6406 -65.6406 -32.5984 -32.5984 -32.3173 -32.3173 -32.3038 -32.3038 -8.6070 -8.6070 3.9333 3.9333 4.3819 4.3819 5.5225 5.5225 17.6029 17.6029 18.1257 18.1257 18.4877 18.4877 21.9699 21.9699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8351 ev ! total energy = -159.37590781 Ry Harris-Foulkes estimate = -159.37590781 Ry estimated scf accuracy < 4.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -92.33815640 Ry hartree contribution = 50.62554134 Ry xc contribution = -25.24299614 Ry ewald contribution = -92.42029661 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file MgO.save init_run : 0.83s CPU 0.91s WALL ( 1 calls) electrons : 25.19s CPU 26.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.78s CPU 0.83s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 22.37s CPU 23.37s WALL ( 11 calls) sum_band : 2.74s CPU 2.82s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.02s CPU 0.02s WALL ( 12 calls) newd : 0.03s CPU 0.02s WALL ( 12 calls) mix_rho : 0.03s CPU 0.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 2668 calls) cegterg : 22.04s CPU 22.77s WALL ( 1276 calls) Called by sum_band: sum_band:bec : 0.15s CPU 0.17s WALL ( 1276 calls) addusdens : 0.01s CPU 0.02s WALL ( 11 calls) Called by *egterg: h_psi : 11.74s CPU 12.27s WALL ( 4915 calls) s_psi : 0.13s CPU 0.14s WALL ( 4915 calls) g_psi : 0.02s CPU 0.02s WALL ( 3523 calls) cdiaghg : 9.28s CPU 9.45s WALL ( 4799 calls) cegterg:over : 0.47s CPU 0.54s WALL ( 3523 calls) cegterg:upda : 0.40s CPU 0.39s WALL ( 3523 calls) cegterg:last : 0.16s CPU 0.18s WALL ( 1276 calls) cdiaghg:chol : 0.56s CPU 0.52s WALL ( 4799 calls) cdiaghg:inve : 0.08s CPU 0.11s WALL ( 4799 calls) cdiaghg:para : 0.62s CPU 0.69s WALL ( 9598 calls) Called by h_psi: h_psi:vloc : 11.30s CPU 11.74s WALL ( 4915 calls) h_psi:vnl : 0.42s CPU 0.51s WALL ( 4915 calls) add_vuspsi : 0.14s CPU 0.18s WALL ( 4915 calls) General routines calbec : 0.38s CPU 0.42s WALL ( 6191 calls) fft : 0.06s CPU 0.05s WALL ( 356 calls) ffts : 0.01s CPU 0.01s WALL ( 92 calls) fftw : 12.68s CPU 13.09s WALL ( 367608 calls) interpolate : 0.02s CPU 0.02s WALL ( 92 calls) Parallel routines fft_scatter : 6.69s CPU 6.92s WALL ( 368056 calls) PWSCF : 28.06s CPU 31.58s WALL This run was terminated on: 20:43:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=