Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:17:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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 13 13 4 401 401 68 Max 14 14 5 410 410 75 Sum 499 499 151 14667 14667 2515 bravais-lattice index = 14 lattice parameter (alat) = 4.7602 a.u. unit-cell volume = 151.7096 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 4.760220 celldm(2)= 1.000000 celldm(3)= 1.624057 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.624057 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.615742 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 84 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1026236), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.2052473), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.3078709), wk = 0.0013774 k( 5) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.1049728 0.1026236), wk = 0.0082645 k( 7) = ( 0.0000000 0.1049728 0.2052473), wk = 0.0082645 k( 8) = ( 0.0000000 0.1049728 -0.3078709), wk = 0.0082645 k( 9) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.2099456 0.1026236), wk = 0.0082645 k( 11) = ( 0.0000000 0.2099456 0.2052473), wk = 0.0082645 k( 12) = ( 0.0000000 0.2099456 -0.3078709), wk = 0.0082645 k( 13) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.3149183 0.1026236), wk = 0.0082645 k( 15) = ( 0.0000000 0.3149183 0.2052473), wk = 0.0082645 k( 16) = ( 0.0000000 0.3149183 -0.3078709), wk = 0.0082645 k( 17) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.4198911 0.1026236), wk = 0.0082645 k( 19) = ( 0.0000000 0.4198911 0.2052473), wk = 0.0082645 k( 20) = ( 0.0000000 0.4198911 -0.3078709), wk = 0.0082645 k( 21) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.5248639 0.1026236), wk = 0.0082645 k( 23) = ( 0.0000000 0.5248639 0.2052473), wk = 0.0082645 k( 24) = ( 0.0000000 0.5248639 -0.3078709), wk = 0.0082645 k( 25) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.1574592 0.1026236), wk = 0.0165289 k( 27) = ( 0.0909091 0.1574592 0.2052473), wk = 0.0165289 k( 28) = ( 0.0909091 0.1574592 -0.3078709), wk = 0.0082645 k( 29) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.2624319 0.1026236), wk = 0.0165289 k( 31) = ( 0.0909091 0.2624319 0.2052473), wk = 0.0165289 k( 32) = ( 0.0909091 0.2624319 -0.3078709), wk = 0.0165289 k( 33) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.3674047 0.1026236), wk = 0.0165289 k( 35) = ( 0.0909091 0.3674047 0.2052473), wk = 0.0165289 k( 36) = ( 0.0909091 0.3674047 -0.3078709), wk = 0.0165289 k( 37) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.4723775 0.1026236), wk = 0.0165289 k( 39) = ( 0.0909091 0.4723775 0.2052473), wk = 0.0165289 k( 40) = ( 0.0909091 0.4723775 -0.3078709), wk = 0.0165289 k( 41) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.5773503 0.1026236), wk = 0.0165289 k( 43) = ( 0.0909091 0.5773503 0.2052473), wk = 0.0165289 k( 44) = ( 0.0909091 0.5773503 -0.3078709), wk = 0.0082645 k( 45) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.3149183 0.1026236), wk = 0.0165289 k( 47) = ( 0.1818182 0.3149183 0.2052473), wk = 0.0165289 k( 48) = ( 0.1818182 0.3149183 -0.3078709), wk = 0.0082645 k( 49) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.4198911 0.1026236), wk = 0.0165289 k( 51) = ( 0.1818182 0.4198911 0.2052473), wk = 0.0165289 k( 52) = ( 0.1818182 0.4198911 -0.3078709), wk = 0.0165289 k( 53) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.5248639 0.1026236), wk = 0.0165289 k( 55) = ( 0.1818182 0.5248639 0.2052473), wk = 0.0165289 k( 56) = ( 0.1818182 0.5248639 -0.3078709), wk = 0.0165289 k( 57) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.4723775 0.1026236), wk = 0.0165289 k( 59) = ( 0.2727273 0.4723775 0.2052473), wk = 0.0165289 k( 60) = ( 0.2727273 0.4723775 -0.3078709), wk = 0.0082645 k( 61) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.5773503 0.1026236), wk = 0.0165289 k( 63) = ( 0.2727273 0.5773503 0.2052473), wk = 0.0165289 k( 64) = ( 0.2727273 0.5773503 -0.3078709), wk = 0.0082645 k( 65) = ( 0.0000000 0.1049728 -0.1026236), wk = 0.0082645 k( 66) = ( 0.0000000 0.1049728 -0.2052473), wk = 0.0082645 k( 67) = ( 0.0000000 0.2099456 -0.1026236), wk = 0.0082645 k( 68) = ( 0.0000000 0.2099456 -0.2052473), wk = 0.0082645 k( 69) = ( 0.0000000 0.3149183 -0.1026236), wk = 0.0082645 k( 70) = ( 0.0000000 0.3149183 -0.2052473), wk = 0.0082645 k( 71) = ( 0.0000000 0.4198911 -0.1026236), wk = 0.0082645 k( 72) = ( 0.0000000 0.4198911 -0.2052473), wk = 0.0082645 k( 73) = ( 0.0000000 0.5248639 -0.1026236), wk = 0.0082645 k( 74) = ( 0.0000000 0.5248639 -0.2052473), wk = 0.0082645 k( 75) = ( -0.0909091 0.2624319 -0.1026236), wk = 0.0165289 k( 76) = ( -0.0909091 0.2624319 -0.2052473), wk = 0.0165289 k( 77) = ( -0.0909091 0.3674047 -0.1026236), wk = 0.0165289 k( 78) = ( -0.0909091 0.3674047 -0.2052473), wk = 0.0165289 k( 79) = ( -0.0909091 0.4723775 -0.1026236), wk = 0.0165289 k( 80) = ( -0.0909091 0.4723775 -0.2052473), wk = 0.0165289 k( 81) = ( -0.1818182 0.4198911 -0.1026236), wk = 0.0165289 k( 82) = ( -0.1818182 0.4198911 -0.2052473), wk = 0.0165289 k( 83) = ( -0.1818182 0.5248639 -0.1026236), wk = 0.0165289 k( 84) = ( -0.1818182 0.5248639 -0.2052473), wk = 0.0165289 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0013774 k( 5) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.0909091 0.1666667), wk = 0.0082645 k( 7) = ( 0.0000000 0.0909091 0.3333333), wk = 0.0082645 k( 8) = ( 0.0000000 0.0909091 -0.5000000), wk = 0.0082645 k( 9) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.1818182 0.1666667), wk = 0.0082645 k( 11) = ( 0.0000000 0.1818182 0.3333333), wk = 0.0082645 k( 12) = ( 0.0000000 0.1818182 -0.5000000), wk = 0.0082645 k( 13) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.2727273 0.1666667), wk = 0.0082645 k( 15) = ( 0.0000000 0.2727273 0.3333333), wk = 0.0082645 k( 16) = ( 0.0000000 0.2727273 -0.5000000), wk = 0.0082645 k( 17) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.3636364 0.1666667), wk = 0.0082645 k( 19) = ( 0.0000000 0.3636364 0.3333333), wk = 0.0082645 k( 20) = ( 0.0000000 0.3636364 -0.5000000), wk = 0.0082645 k( 21) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.4545455 0.1666667), wk = 0.0082645 k( 23) = ( 0.0000000 0.4545455 0.3333333), wk = 0.0082645 k( 24) = ( 0.0000000 0.4545455 -0.5000000), wk = 0.0082645 k( 25) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.0909091 0.1666667), wk = 0.0165289 k( 27) = ( 0.0909091 0.0909091 0.3333333), wk = 0.0165289 k( 28) = ( 0.0909091 0.0909091 -0.5000000), wk = 0.0082645 k( 29) = ( 0.0909091 0.1818182 0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.1818182 0.1666667), wk = 0.0165289 k( 31) = ( 0.0909091 0.1818182 0.3333333), wk = 0.0165289 k( 32) = ( 0.0909091 0.1818182 -0.5000000), wk = 0.0165289 k( 33) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.2727273 0.1666667), wk = 0.0165289 k( 35) = ( 0.0909091 0.2727273 0.3333333), wk = 0.0165289 k( 36) = ( 0.0909091 0.2727273 -0.5000000), wk = 0.0165289 k( 37) = ( 0.0909091 0.3636364 -0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.3636364 0.1666667), wk = 0.0165289 k( 39) = ( 0.0909091 0.3636364 0.3333333), wk = 0.0165289 k( 40) = ( 0.0909091 0.3636364 -0.5000000), wk = 0.0165289 k( 41) = ( 0.0909091 0.4545455 -0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.4545455 0.1666667), wk = 0.0165289 k( 43) = ( 0.0909091 0.4545455 0.3333333), wk = 0.0165289 k( 44) = ( 0.0909091 0.4545455 -0.5000000), wk = 0.0082645 k( 45) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.1818182 0.1666667), wk = 0.0165289 k( 47) = ( 0.1818182 0.1818182 0.3333333), wk = 0.0165289 k( 48) = ( 0.1818182 0.1818182 -0.5000000), wk = 0.0082645 k( 49) = ( 0.1818182 0.2727273 0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.2727273 0.1666667), wk = 0.0165289 k( 51) = ( 0.1818182 0.2727273 0.3333333), wk = 0.0165289 k( 52) = ( 0.1818182 0.2727273 -0.5000000), wk = 0.0165289 k( 53) = ( 0.1818182 0.3636364 0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.3636364 0.1666667), wk = 0.0165289 k( 55) = ( 0.1818182 0.3636364 0.3333333), wk = 0.0165289 k( 56) = ( 0.1818182 0.3636364 -0.5000000), wk = 0.0165289 k( 57) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.2727273 0.1666667), wk = 0.0165289 k( 59) = ( 0.2727273 0.2727273 0.3333333), wk = 0.0165289 k( 60) = ( 0.2727273 0.2727273 -0.5000000), wk = 0.0082645 k( 61) = ( 0.2727273 0.3636364 0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.3636364 0.1666667), wk = 0.0165289 k( 63) = ( 0.2727273 0.3636364 0.3333333), wk = 0.0165289 k( 64) = ( 0.2727273 0.3636364 -0.5000000), wk = 0.0082645 k( 65) = ( 0.0000000 0.0909091 -0.1666667), wk = 0.0082645 k( 66) = ( 0.0000000 0.0909091 -0.3333333), wk = 0.0082645 k( 67) = ( 0.0000000 0.1818182 -0.1666667), wk = 0.0082645 k( 68) = ( 0.0000000 0.1818182 -0.3333333), wk = 0.0082645 k( 69) = ( 0.0000000 0.2727273 -0.1666667), wk = 0.0082645 k( 70) = ( 0.0000000 0.2727273 -0.3333333), wk = 0.0082645 k( 71) = ( 0.0000000 0.3636364 -0.1666667), wk = 0.0082645 k( 72) = ( 0.0000000 0.3636364 -0.3333333), wk = 0.0082645 k( 73) = ( 0.0000000 0.4545455 -0.1666667), wk = 0.0082645 k( 74) = ( 0.0000000 0.4545455 -0.3333333), wk = 0.0082645 k( 75) = ( -0.0909091 0.2727273 -0.1666667), wk = 0.0165289 k( 76) = ( -0.0909091 0.2727273 -0.3333333), wk = 0.0165289 k( 77) = ( -0.0909091 0.3636364 -0.1666667), wk = 0.0165289 k( 78) = ( -0.0909091 0.3636364 -0.3333333), wk = 0.0165289 k( 79) = ( -0.0909091 0.4545455 -0.1666667), wk = 0.0165289 k( 80) = ( -0.0909091 0.4545455 -0.3333333), wk = 0.0165289 k( 81) = ( -0.1818182 0.4545455 -0.1666667), wk = 0.0165289 k( 82) = ( -0.1818182 0.4545455 -0.3333333), wk = 0.0165289 k( 83) = ( -0.1818182 0.5454545 -0.1666667), wk = 0.0165289 k( 84) = ( -0.1818182 0.5454545 -0.3333333), wk = 0.0165289 Dense grid: 14667 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 106, 42) NL pseudopotentials 0.05 Mb ( 53, 68) Each V/rho on FFT grid 0.02 Mb ( 1458) Each G-vector array 0.00 Mb ( 410) G-vector shells 0.00 Mb ( 206) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 106, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.09 Mb ( 68, 2, 42) Arrays for rho mixing 0.18 Mb ( 1458, 8) Initial potential from superposition of free atoms starting charge 33.99942, renormalised to 34.00000 Starting wfc are 40 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.6 secs per-process dynamical memory: 13.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 6.7 secs total energy = -561.50940592 Ry Harris-Foulkes estimate = -562.27609175 Ry estimated scf accuracy < 0.94917308 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-03, avg # of iterations = 3.0 total cpu time spent up to now is 11.7 secs total energy = -561.60782007 Ry Harris-Foulkes estimate = -562.57126721 Ry estimated scf accuracy < 2.37539872 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-03, avg # of iterations = 2.0 total cpu time spent up to now is 15.5 secs total energy = -562.01497203 Ry Harris-Foulkes estimate = -562.01556689 Ry estimated scf accuracy < 0.00107126 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-06, avg # of iterations = 3.0 total cpu time spent up to now is 20.6 secs total energy = -562.01593398 Ry Harris-Foulkes estimate = -562.01596125 Ry estimated scf accuracy < 0.00008161 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-07, avg # of iterations = 1.1 total cpu time spent up to now is 23.6 secs total energy = -562.01593125 Ry Harris-Foulkes estimate = -562.01593683 Ry estimated scf accuracy < 0.00001856 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-08, avg # of iterations = 2.0 total cpu time spent up to now is 27.1 secs total energy = -562.01593293 Ry Harris-Foulkes estimate = -562.01593320 Ry estimated scf accuracy < 0.00000104 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 30.4 secs total energy = -562.01593307 Ry Harris-Foulkes estimate = -562.01593310 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 33.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1811 PWs) bands (ev): -73.6527 -73.6527 -73.5912 -73.5912 -39.2773 -39.2773 -39.1308 -39.1308 -37.6216 -37.6216 -37.4228 -37.4228 -37.3838 -37.3838 -37.3734 -37.3734 9.9977 9.9977 13.9372 13.9372 16.6026 16.6026 16.6056 16.6056 16.7488 16.7488 16.9150 16.9150 17.0715 17.0715 17.3567 17.3567 17.4327 17.4327 18.4814 18.4814 18.5520 18.5520 18.5670 18.5670 25.2796 25.2796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0184 0.0184 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1026 ( 1822 PWs) bands (ev): -73.6489 -73.6489 -73.5961 -73.5961 -39.2671 -39.2671 -39.1401 -39.1401 -37.6068 -37.6068 -37.4195 -37.4195 -37.4008 -37.4008 -37.3767 -37.3767 10.2698 10.2698 13.8393 13.8393 16.5216 16.5216 16.5519 16.5519 16.6799 16.6799 16.8488 16.8488 16.9924 16.9924 17.5299 17.5299 17.5851 17.5851 17.7040 17.7040 18.4667 18.4667 18.5404 18.5404 26.7027 26.7027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0526 0.0526 0.0002 0.0002 0.0000 0.0000 k = 0.0000 0.0000 0.2052 ( 1864 PWs) bands (ev): -73.6406 -73.6406 -73.6096 -73.6096 -39.2397 -39.2397 -39.1665 -39.1665 -37.5657 -37.5657 -37.4468 -37.4468 -37.4108 -37.4108 -37.3862 -37.3862 11.0502 11.0502 13.3119 13.3119 16.3427 16.3427 16.5020 16.5020 16.5657 16.5657 16.6150 16.6150 16.6916 16.6916 16.8180 16.8180 17.8545 17.8545 17.8953 17.8953 18.3747 18.3747 18.4307 18.4307 29.7625 29.7625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9795 0.9795 0.4385 0.4385 0.0000 0.0000 k = 0.0000 0.0000-0.3079 ( 1834 PWs) bands (ev): -73.6232 -73.6232 -73.6232 -73.6232 -39.2020 -39.2020 -39.2020 -39.2020 -37.5068 -37.5068 -37.5068 -37.5068 -37.3981 -37.3981 -37.3981 -37.3981 12.2005 12.2005 12.2005 12.2005 16.2319 16.2319 16.2321 16.2321 16.5553 16.5553 16.5553 16.5553 16.6684 16.6684 16.6684 16.6684 18.1760 18.1760 18.1760 18.1760 18.2190 18.2190 18.2190 18.2190 33.4356 33.4361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0000 ( 1815 PWs) bands (ev): -73.6488 -73.6488 -73.5894 -73.5894 -39.2801 -39.2801 -39.1403 -39.1403 -37.6213 -37.6213 -37.4350 -37.4350 -37.3941 -37.3941 -37.3833 -37.3833 10.2820 10.2820 14.1157 14.1157 16.3819 16.3819 16.7825 16.7825 16.8665 16.8665 16.9100 16.9100 17.1218 17.1218 17.1453 17.1453 17.3093 17.3093 17.4986 17.4986 18.5605 18.5605 20.0397 20.0397 25.3198 25.3198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1026 ( 1823 PWs) bands (ev): -73.6450 -73.6450 -73.5941 -73.5941 -39.2704 -39.2704 -39.1492 -39.1492 -37.6072 -37.6072 -37.4319 -37.4319 -37.4106 -37.4106 -37.3859 -37.3859 10.5491 10.5491 14.0340 14.0340 16.3827 16.3827 16.6285 16.6285 16.6604 16.6604 16.7565 16.7565 17.0230 17.0230 17.1809 17.1809 17.4926 17.4926 17.5609 17.5609 18.5296 18.5296 19.3913 19.3913 26.8212 26.8212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.2052 ( 1842 PWs) bands (ev): -73.6352 -73.6352 -73.6063 -73.6063 -39.2442 -39.2442 -39.1741 -39.1741 -37.5678 -37.5678 -37.4552 -37.4552 -37.4214 -37.4214 -37.3953 -37.3953 11.3157 11.3157 13.5374 13.5374 16.1643 16.1643 16.3265 16.3265 16.4459 16.4459 16.6813 16.6813 16.8077 16.8077 16.9286 16.9286 17.8395 17.8395 17.9056 17.9056 18.4093 18.4093 18.7123 18.7123 29.9391 29.9391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7901 0.7901 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.3079 ( 1846 PWs) bands (ev): -73.6209 -73.6209 -73.6209 -73.6209 -39.2087 -39.2087 -39.2087 -39.2087 -37.5123 -37.5123 -37.5123 -37.5123 -37.4084 -37.4084 -37.4084 -37.4084 12.4438 12.4438 12.4439 12.4439 16.0879 16.0879 16.0881 16.0881 16.5801 16.5801 16.5802 16.5802 16.7461 16.7461 16.7461 16.7461 18.1735 18.1735 18.1735 18.1735 18.2951 18.2951 18.2951 18.2951 33.6292 33.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9999 0.0000 0.0000 k = 0.0000 0.2099-0.0000 ( 1832 PWs) bands (ev): -73.6375 -73.6375 -73.5865 -73.5865 -39.2882 -39.2882 -39.1663 -39.1663 -37.6206 -37.6206 -37.4663 -37.4663 -37.4362 -37.4362 -37.3960 -37.3960 11.0986 11.0986 14.5406 14.5406 16.0683 16.0683 16.1855 16.1855 16.7072 16.7072 17.0651 17.0651 17.1818 17.1818 17.2074 17.2074 17.2880 17.2880 17.4817 17.4817 18.6258 18.6258 21.7774 21.7774 25.4631 25.4631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099 0.1026 ( 1831 PWs) bands (ev): -73.6343 -73.6343 -73.5896 -73.5896 -39.2797 -39.2797 -39.1743 -39.1743 -37.6086 -37.6086 -37.4630 -37.4630 -37.4472 -37.4472 -37.4011 -37.4011 11.3467 11.3467 14.5122 14.5122 15.9275 15.9275 16.1149 16.1149 16.5931 16.5931 16.9553 16.9553 17.0001 17.0001 17.3385 17.3385 17.5099 17.5099 17.5741 17.5741 18.5807 18.5807 20.6830 20.6830 27.2162 27.2162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099 0.2052 ( 1832 PWs) bands (ev): -73.6251 -73.6251 -73.5988 -73.5988 -39.2569 -39.2569 -39.1962 -39.1962 -37.5755 -37.5755 -37.4846 -37.4846 -37.4474 -37.4474 -37.4141 -37.4141 12.0554 12.0554 14.1029 14.1029 15.6604 15.6604 16.1882 16.1882 16.3094 16.3094 16.7935 16.7935 16.9375 16.9375 17.1969 17.1969 17.8251 17.8251 17.9928 17.9928 18.4279 18.4279 19.3769 19.3769 30.4607 30.4607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4895 0.4895 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.3079 ( 1832 PWs) bands (ev): -73.6119 -73.6119 -73.6119 -73.6119 -39.2263 -39.2263 -39.2263 -39.2263 -37.5301 -37.5301 -37.5300 -37.5300 -37.4311 -37.4311 -37.4311 -37.4311 13.0908 13.0908 13.0908 13.0908 15.8553 15.8553 15.8554 15.8554 16.5145 16.5145 16.5146 16.5146 17.0244 17.0244 17.0244 17.0244 18.1608 18.1608 18.1608 18.1608 18.5535 18.5535 18.5536 18.5536 34.1388 34.1392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 1830 PWs) bands (ev): -73.6220 -73.6220 -73.5805 -73.5805 -39.2978 -39.2978 -39.2025 -39.2025 -37.6192 -37.6192 -37.5022 -37.5022 -37.4928 -37.4928 -37.4127 -37.4127 12.3083 12.3083 14.8060 14.8060 15.4427 15.4427 15.9167 15.9167 16.6224 16.6224 16.8579 16.8579 17.0181 17.0181 17.7231 17.7231 17.7717 17.7717 17.9554 17.9554 18.6910 18.6910 23.7256 23.7256 25.7312 25.7312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149 0.1026 ( 1830 PWs) bands (ev): -73.6191 -73.6191 -73.5833 -73.5833 -39.2916 -39.2916 -39.2090 -39.2090 -37.6117 -37.6117 -37.5073 -37.5073 -37.4907 -37.4907 -37.4171 -37.4171 12.5035 12.5035 14.8349 14.8349 15.3271 15.3271 15.9637 15.9637 16.4783 16.4783 16.9066 16.9066 17.0753 17.0753 17.7697 17.7697 17.8371 17.8371 17.9036 17.9036 18.6280 18.6280 22.0176 22.0176 27.9133 27.9133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149 0.2052 ( 1827 PWs) bands (ev): -73.6120 -73.6120 -73.5900 -73.5900 -39.2741 -39.2741 -39.2268 -39.2268 -37.5907 -37.5907 -37.5309 -37.5309 -37.4741 -37.4741 -37.4307 -37.4307 13.0445 13.0445 14.5242 14.5242 15.3651 15.3651 15.9738 15.9738 16.3895 16.3895 16.9408 16.9408 17.0901 17.0901 17.6182 17.6182 18.0179 18.0179 18.1725 18.1725 18.4659 18.4659 20.1676 20.1676 30.8746 30.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0553 0.0553 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.3079 ( 1840 PWs) bands (ev): -73.6017 -73.6017 -73.6017 -73.6017 -39.2508 -39.2508 -39.2508 -39.2508 -37.5618 -37.5618 -37.5618 -37.5618 -37.4517 -37.4517 -37.4517 -37.4517 13.7950 13.7950 13.7951 13.7951 15.6903 15.6903 15.6903 15.6903 16.6440 16.6440 16.6441 16.6441 17.3406 17.3406 17.3407 17.3407 18.2372 18.2372 18.2372 18.2372 18.9067 18.9067 18.9069 18.9069 32.2143 32.2143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.0000 ( 1846 PWs) bands (ev): -73.6071 -73.6071 -73.5779 -73.5779 -39.3055 -39.3055 -39.2397 -39.2397 -37.6185 -37.6185 -37.5503 -37.5503 -37.5248 -37.5248 -37.4306 -37.4306 13.5399 13.5399 14.6620 14.6620 14.9493 14.9493 16.0575 16.0575 16.6207 16.6207 16.8243 16.8243 16.8587 16.8587 18.2944 18.2944 18.4191 18.4191 18.5978 18.5978 18.7340 18.7340 25.2756 25.2756 25.8268 25.8268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6464 0.6464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.1026 ( 1831 PWs) bands (ev): -73.6042 -73.6042 -73.5789 -73.5789 -39.3013 -39.3013 -39.2442 -39.2442 -37.6168 -37.6168 -37.5592 -37.5592 -37.5132 -37.5132 -37.4333 -37.4333 13.5916 13.5916 14.6646 14.6646 15.0616 15.0616 15.8327 15.8327 16.7043 16.7043 16.8329 16.8329 17.2677 17.2677 18.2938 18.2938 18.3306 18.3306 18.4940 18.4940 18.6859 18.6859 23.1664 23.1664 27.1273 27.1273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9992 0.9992 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.2052 ( 1834 PWs) bands (ev): -73.5991 -73.5991 -73.5844 -73.5844 -39.2902 -39.2902 -39.2572 -39.2572 -37.6102 -37.6102 -37.5775 -37.5775 -37.4893 -37.4893 -37.4439 -37.4439 13.7720 13.7720 14.4779 14.4779 15.2591 15.2591 15.7366 15.7366 16.8925 16.8925 17.0675 17.0675 17.7668 17.7668 17.9499 17.9499 18.3903 18.3903 18.4449 18.4449 18.5991 18.5991 21.0449 21.0449 27.9310 27.9310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9382 0.9382 0.2159 0.2159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.3079 ( 1834 PWs) bands (ev): -73.5918 -73.5918 -73.5918 -73.5918 -39.2741 -39.2741 -39.2741 -39.2741 -37.5964 -37.5964 -37.5964 -37.5964 -37.4636 -37.4636 -37.4636 -37.4636 14.0944 14.0944 14.0944 14.0944 15.5434 15.5434 15.5434 15.5434 17.3917 17.3917 17.3918 17.3918 17.4960 17.4960 17.4960 17.4960 18.4873 18.4873 18.4873 18.4873 19.4183 19.4183 19.4185 19.4185 28.9433 28.9433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0120 0.0120 0.0120 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0000 ( 1848 PWs) bands (ev): -73.5960 -73.5960 -73.5776 -73.5776 -39.3073 -39.3073 -39.2653 -39.2653 -37.6139 -37.6139 -37.5903 -37.5903 -37.5334 -37.5334 -37.4427 -37.4427 14.2175 14.2175 14.4563 14.4563 14.7040 14.7040 16.4088 16.4088 16.5253 16.5253 16.7177 16.7177 17.0309 17.0309 18.6215 18.6215 18.7052 18.7052 18.7909 18.7909 19.9155 19.9155 22.9617 22.9617 27.8458 27.8458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.1026 ( 1840 PWs) bands (ev): -73.5949 -73.5949 -73.5777 -73.5777 -39.3048 -39.3048 -39.2687 -39.2687 -37.6171 -37.6171 -37.5970 -37.5970 -37.5199 -37.5199 -37.4445 -37.4445 14.0426 14.0426 14.4574 14.4574 15.0996 15.0996 15.7236 15.7236 16.6498 16.6498 17.0237 17.0237 17.6298 17.6298 18.5034 18.5034 18.6608 18.6608 18.7866 18.7866 19.7063 19.7063 22.5974 22.5974 26.7971 26.7971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.2052 ( 1839 PWs) bands (ev): -73.5911 -73.5911 -73.5815 -73.5815 -39.2985 -39.2985 -39.2775 -39.2775 -37.6210 -37.6210 -37.6092 -37.6092 -37.4936 -37.4936 -37.4520 -37.4520 13.9592 13.9592 14.3954 14.3954 15.2835 15.2835 15.5457 15.5457 16.9913 16.9913 17.2785 17.2785 18.0584 18.0584 18.6526 18.6526 18.7020 18.7020 18.7756 18.7756 19.2158 19.2158 21.5474 21.5474 26.2686 26.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.3079 ( 1820 PWs) bands (ev): -73.5851 -73.5851 -73.5851 -73.5851 -39.2883 -39.2883 -39.2883 -39.2883 -37.6183 -37.6183 -37.6183 -37.6183 -37.4684 -37.4684 -37.4684 -37.4684 14.1176 14.1176 14.1176 14.1176 15.4404 15.4404 15.4404 15.4404 17.5069 17.5069 17.5069 17.5069 18.0711 18.0711 18.0713 18.0713 18.7246 18.7246 18.7246 18.7246 20.2243 20.2243 20.2245 20.2245 26.5810 26.5810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.0000 ( 1825 PWs) bands (ev): -73.6413 -73.6413 -73.5871 -73.5871 -39.2856 -39.2856 -39.1580 -39.1580 -37.6207 -37.6207 -37.4570 -37.4570 -37.4217 -37.4217 -37.3932 -37.3932 10.8337 10.8337 14.4259 14.4259 16.1316 16.1316 16.4451 16.4451 16.7894 16.7894 16.9718 16.9718 17.0769 17.0769 17.1217 17.1217 17.3816 17.3816 17.4241 17.4241 18.5989 18.5989 21.2933 21.2933 25.4139 25.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.1575 0.1026 ( 1827 PWs) bands (ev): -73.6379 -73.6379 -73.5905 -73.5905 -39.2767 -39.2767 -39.1663 -39.1663 -37.6079 -37.6079 -37.4537 -37.4537 -37.4344 -37.4344 -37.3977 -37.3977 11.0890 11.0890 14.3812 14.3812 16.1279 16.1279 16.1690 16.1690 16.6613 16.6613 16.8833 16.8833 16.9795 16.9795 17.2348 17.2348 17.5150 17.5150 17.5601 17.5601 18.5600 18.5600 20.3340 20.3340 27.0823 27.0823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.2052 ( 1831 PWs) bands (ev): -73.6280 -73.6280 -73.6008 -73.6008 -39.2528 -39.2528 -39.1890 -39.1890 -37.5726 -37.5726 -37.4742 -37.4742 -37.4398 -37.4398 -37.4092 -37.4092 11.8207 11.8207 13.9424 13.9424 15.7838 15.7838 16.2459 16.2459 16.3207 16.3207 16.7715 16.7715 16.8893 16.8893 17.1020 17.1020 17.8491 17.8491 17.9403 17.9403 18.4254 18.4254 19.1862 19.1862 30.2936 30.2936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5354 0.5354 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.3079 ( 1838 PWs) bands (ev): -73.6148 -73.6148 -73.6148 -73.6148 -39.2208 -39.2208 -39.2206 -39.2206 -37.5259 -37.5259 -37.5214 -37.5214 -37.4271 -37.4271 -37.4228 -37.4228 12.8944 12.8944 12.8946 12.8946 15.9126 15.9126 15.9183 15.9183 16.5096 16.5096 16.5121 16.5121 16.9412 16.9412 16.9554 16.9554 18.1654 18.1654 18.1662 18.1662 18.4702 18.4702 18.4764 18.4764 34.0032 34.0036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0409 0.0409 0.0265 0.0265 0.0000 0.0000 k = 0.0909 0.2624-0.0000 ( 1819 PWs) bands (ev): -73.6271 -73.6271 -73.5816 -73.5816 -39.2942 -39.2942 -39.1889 -39.1889 -37.6186 -37.6186 -37.4916 -37.4916 -37.4690 -37.4690 -37.4092 -37.4092 11.8604 11.8604 14.8351 14.8351 15.7100 15.7100 15.8285 15.8285 16.6530 16.6530 16.7912 16.7912 17.2049 17.2049 17.3561 17.3561 17.6172 17.6172 17.9074 17.9074 18.6432 18.6432 23.0299 23.0299 25.6617 25.6617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624 0.1026 ( 1838 PWs) bands (ev): -73.6252 -73.6252 -73.5859 -73.5859 -39.2875 -39.2875 -39.1963 -39.1963 -37.6096 -37.6096 -37.4905 -37.4905 -37.4758 -37.4758 -37.4138 -37.4138 12.0823 12.0823 14.8621 14.8621 15.5148 15.5148 15.8828 15.8828 16.5292 16.5292 16.8231 16.8231 17.0720 17.0720 17.4544 17.4544 17.7708 17.7708 17.8649 17.8649 18.6002 18.6002 21.5708 21.5708 27.6698 27.6698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624 0.2052 ( 1836 PWs) bands (ev): -73.6171 -73.6171 -73.5936 -73.5936 -39.2680 -39.2680 -39.2156 -39.2156 -37.5839 -37.5839 -37.5117 -37.5117 -37.4675 -37.4675 -37.4268 -37.4268 12.7103 12.7103 14.5048 14.5048 15.4408 15.4408 16.0040 16.0040 16.2730 16.2730 16.6931 16.6931 17.0682 17.0682 17.4605 17.4605 17.9955 17.9955 18.0898 18.0898 18.4810 18.4810 19.9033 19.9033 30.9669 30.9669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0189 0.0189 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.3079 ( 1832 PWs) bands (ev): -73.6051 -73.6051 -73.6051 -73.6051 -39.2420 -39.2420 -39.2413 -39.2413 -37.5540 -37.5540 -37.5419 -37.5419 -37.4527 -37.4527 -37.4414 -37.4414 13.6098 13.6098 13.6103 13.6103 15.7587 15.7587 15.7726 15.7726 16.3975 16.3975 16.4005 16.4005 17.2389 17.2389 17.2667 17.2667 18.2433 18.2433 18.2495 18.2495 18.7833 18.7833 18.7926 18.7926 33.9882 33.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674-0.0000 ( 1826 PWs) bands (ev): -73.6120 -73.6120 -73.5772 -73.5772 -39.3027 -39.3027 -39.2256 -39.2256 -37.6160 -37.6160 -37.5306 -37.5306 -37.5156 -37.5156 -37.4289 -37.4289 13.1345 13.1345 14.8776 14.8776 15.1572 15.1572 15.7946 15.7946 16.5662 16.5662 16.7475 16.7475 16.9936 16.9936 17.8195 17.8195 18.1742 18.1742 18.5739 18.5739 18.6820 18.6820 25.0206 25.0206 25.9348 25.9348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.1026 ( 1831 PWs) bands (ev): -73.6099 -73.6099 -73.5800 -73.5800 -39.2980 -39.2980 -39.2311 -39.2311 -37.6125 -37.6125 -37.5378 -37.5378 -37.5085 -37.5085 -37.4319 -37.4319 13.2680 13.2680 14.9176 14.9176 15.1120 15.1120 15.8260 15.8260 16.4852 16.4852 16.8710 16.8710 17.0055 17.0055 17.8248 17.8248 18.2544 18.2544 18.3496 18.3496 18.7531 18.7531 22.8762 22.8762 28.2241 28.2241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.2052 ( 1834 PWs) bands (ev): -73.6038 -73.6038 -73.5864 -73.5864 -39.2846 -39.2846 -39.2460 -39.2460 -37.6017 -37.6017 -37.5565 -37.5565 -37.4892 -37.4892 -37.4424 -37.4424 13.6319 13.6319 14.6326 14.6326 15.3157 15.3157 15.8907 15.8907 16.4348 16.4348 16.8995 16.8995 17.1390 17.1390 17.7841 17.7841 18.2276 18.2276 18.4602 18.4602 18.7574 18.7574 20.8034 20.8034 29.5551 29.5551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0817 0.0817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.3079 ( 1832 PWs) bands (ev): -73.5950 -73.5950 -73.5950 -73.5950 -39.2661 -39.2661 -39.2649 -39.2649 -37.5897 -37.5897 -37.5722 -37.5722 -37.4717 -37.4717 -37.4553 -37.4553 14.1293 14.1293 14.1295 14.1295 15.6597 15.6597 15.6756 15.6756 16.6708 16.6708 16.6746 16.6746 17.4035 17.4035 17.4414 17.4414 18.5080 18.5080 18.5083 18.5083 19.3070 19.3070 19.3228 19.3228 30.6606 30.6643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.0000 ( 1833 PWs) bands (ev): -73.5987 -73.5987 -73.5760 -73.5760 -39.3068 -39.3068 -39.2575 -39.2575 -37.6129 -37.6129 -37.5729 -37.5729 -37.5354 -37.5354 -37.4464 -37.4464 14.1229 14.1229 14.6620 14.6620 14.8205 14.8205 16.0580 16.0580 16.4790 16.4790 16.7688 16.7688 16.9761 16.9761 18.3793 18.3793 18.5781 18.5781 18.6961 18.6961 19.5556 19.5556 24.3707 24.3707 27.1404 27.1404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9715 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.1026 ( 1835 PWs) bands (ev): -73.5975 -73.5975 -73.5774 -73.5774 -39.3040 -39.3040 -39.2615 -39.2615 -37.6157 -37.6157 -37.5804 -37.5804 -37.5227 -37.5227 -37.4478 -37.4478 14.0489 14.0489 14.6661 14.6661 15.0748 15.0748 15.7324 15.7324 16.5469 16.5469 17.0069 17.0069 17.2013 17.2013 18.3161 18.3161 18.5184 18.5184 18.6406 18.6406 19.5215 19.5215 23.4999 23.4999 26.5926 26.5926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.2052 ( 1834 PWs) bands (ev): -73.5929 -73.5929 -73.5818 -73.5818 -39.2962 -39.2962 -39.2714 -39.2714 -37.6189 -37.6189 -37.5928 -37.5928 -37.4984 -37.4984 -37.4540 -37.4540 14.0515 14.0515 14.5559 14.5559 15.2771 15.2771 15.7113 15.7113 16.6484 16.6484 17.2545 17.2545 17.6423 17.6423 17.9761 17.9761 18.4242 18.4242 18.7617 18.7617 19.5593 19.5593 21.7781 21.7781 26.8611 26.8611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5574 0.5574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.3079 ( 1832 PWs) bands (ev): -73.5873 -73.5873 -73.5873 -73.5873 -39.2851 -39.2851 -39.2836 -39.2836 -37.6191 -37.6191 -37.5992 -37.5992 -37.4814 -37.4814 -37.4631 -37.4631 14.2491 14.2491 14.2492 14.2492 15.5422 15.5422 15.5549 15.5549 17.1427 17.1427 17.1442 17.1442 17.6780 17.6780 17.6938 17.6938 18.6515 18.6515 18.6696 18.6696 20.2930 20.2930 20.3092 20.3092 27.6873 27.6901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.0000 ( 1848 PWs) bands (ev): -73.5937 -73.5937 -73.5770 -73.5770 -39.3064 -39.3064 -39.2720 -39.2720 -37.6048 -37.6048 -37.5982 -37.5982 -37.5395 -37.5395 -37.4540 -37.4540 14.4632 14.4632 14.5044 14.5044 14.7081 14.7081 16.2983 16.2983 16.4648 16.4648 16.6720 16.6720 17.0742 17.0742 18.6506 18.6506 18.6617 18.6617 18.7278 18.7278 20.6833 20.6833 22.5152 22.5152 28.5982 28.5982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.1026 ( 1843 PWs) bands (ev): -73.5922 -73.5922 -73.5779 -73.5779 -39.3047 -39.3047 -39.2748 -39.2748 -37.6128 -37.6128 -37.6021 -37.6021 -37.5254 -37.5254 -37.4545 -37.4545 14.1955 14.1955 14.5562 14.5562 15.1732 15.1732 15.6810 15.6810 16.4919 16.4919 17.1340 17.1340 17.3787 17.3787 18.4683 18.4683 18.6700 18.6700 18.7343 18.7343 20.5768 20.5768 22.3626 22.3626 27.7107 27.7107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0469 0.0469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.2052 ( 1835 PWs) bands (ev): -73.5884 -73.5884 -73.5808 -73.5808 -39.2997 -39.2997 -39.2821 -39.2821 -37.6253 -37.6253 -37.6074 -37.6074 -37.5001 -37.5001 -37.4587 -37.4587 14.0950 14.0950 14.5229 14.5229 15.3217 15.3217 15.6143 15.6143 16.6322 16.6322 17.4730 17.4730 17.8039 17.8039 18.1291 18.1291 18.6437 18.6437 18.7751 18.7751 20.5058 20.5058 21.8613 21.8613 26.6389 26.6390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.3079 ( 1838 PWs) bands (ev): -73.5848 -73.5848 -73.5848 -73.5848 -39.2925 -39.2925 -39.2908 -39.2908 -37.6304 -37.6304 -37.6099 -37.6099 -37.4844 -37.4844 -37.4656 -37.4656 14.2469 14.2469 14.2472 14.2472 15.4923 15.4923 15.5040 15.5040 17.1968 17.1968 17.2075 17.2075 17.9907 17.9907 18.0085 18.0085 18.6300 18.6300 18.6669 18.6669 21.0584 21.0584 21.0718 21.0718 26.2506 26.2520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.0000 ( 1825 PWs) bands (ev): -73.6142 -73.6142 -73.5775 -73.5775 -39.3016 -39.3016 -39.2204 -39.2204 -37.6136 -37.6136 -37.5275 -37.5275 -37.5063 -37.5063 -37.4320 -37.4320 12.9904 12.9904 15.1426 15.1426 15.2752 15.2752 15.4925 15.4925 16.4877 16.4877 16.7267 16.7267 17.0911 17.0911 17.5295 17.5295 18.1664 18.1664 18.5921 18.5921 18.6439 18.6439 24.7529 24.7529 26.1086 26.1086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.1026 ( 1817 PWs) bands (ev): -73.6111 -73.6111 -73.5796 -73.5796 -39.2963 -39.2963 -39.2259 -39.2259 -37.6094 -37.6094 -37.5294 -37.5294 -37.5055 -37.5055 -37.4343 -37.4343 13.1543 13.1543 15.1295 15.1295 15.2668 15.2668 15.5515 15.5515 16.4789 16.4789 16.7191 16.7191 16.9863 16.9863 17.6058 17.6058 18.2736 18.2736 18.3184 18.3184 18.7980 18.7980 22.7761 22.7761 28.5072 28.5072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.2052 ( 1831 PWs) bands (ev): -73.6054 -73.6054 -73.5870 -73.5870 -39.2822 -39.2822 -39.2416 -39.2416 -37.5976 -37.5976 -37.5456 -37.5456 -37.4916 -37.4916 -37.4436 -37.4436 13.6002 13.6002 14.7676 14.7676 15.5075 15.5075 15.7216 15.7216 16.3332 16.3332 16.5246 16.5246 17.0259 17.0259 17.7011 17.7011 18.2138 18.2138 18.4645 18.4645 18.8701 18.8701 20.7602 20.7602 31.4626 31.4627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0612 0.0612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.3079 ( 1838 PWs) bands (ev): -73.5966 -73.5966 -73.5966 -73.5966 -39.2631 -39.2631 -39.2615 -39.2615 -37.5863 -37.5863 -37.5601 -37.5601 -37.4781 -37.4781 -37.4535 -37.4535 14.1982 14.1982 14.1982 14.1982 15.7751 15.7751 15.8129 15.8129 16.2325 16.2325 16.2474 16.2474 17.3173 17.3173 17.3658 17.3658 18.5609 18.5609 18.5674 18.5674 19.3207 19.3207 19.3371 19.3371 32.4529 32.4572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0000 ( 1830 PWs) bands (ev): -73.6002 -73.6002 -73.5758 -73.5758 -39.3064 -39.3064 -39.2521 -39.2521 -37.6059 -37.6059 -37.5623 -37.5623 -37.5362 -37.5362 -37.4575 -37.4575 14.1441 14.1441 14.9628 14.9628 15.0424 15.0424 15.5278 15.5278 16.3486 16.3486 16.8461 16.8461 16.9415 16.9415 17.8860 17.8860 18.5778 18.5778 18.6102 18.6102 19.5765 19.5765 26.0932 26.0932 26.7720 26.7720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.1026 ( 1823 PWs) bands (ev): -73.5985 -73.5985 -73.5767 -73.5767 -39.3030 -39.3030 -39.2562 -39.2562 -37.6097 -37.6097 -37.5658 -37.5658 -37.5277 -37.5277 -37.4574 -37.4574 14.1798 14.1798 14.9332 14.9332 15.1373 15.1373 15.6075 15.6075 16.4141 16.4141 16.7528 16.7528 16.9778 16.9778 17.9127 17.9127 18.3928 18.3928 18.6628 18.6628 19.6572 19.6572 24.0968 24.0968 27.6039 27.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9266 0.9266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.2052 ( 1835 PWs) bands (ev): -73.5945 -73.5945 -73.5822 -73.5822 -39.2945 -39.2945 -39.2673 -39.2673 -37.6151 -37.6151 -37.5752 -37.5752 -37.5089 -37.5089 -37.4598 -37.4598 14.3021 14.3021 14.7661 14.7661 15.3960 15.3960 15.8738 15.8738 16.3104 16.3104 16.6298 16.6298 17.1087 17.1087 17.7956 17.7956 18.3099 18.3099 18.7818 18.7818 19.8682 19.8682 22.0249 22.0249 28.3625 28.3625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199-0.3079 ( 1836 PWs) bands (ev): -73.5884 -73.5884 -73.5884 -73.5884 -39.2826 -39.2826 -39.2802 -39.2802 -37.6168 -37.6168 -37.5801 -37.5801 -37.4976 -37.4976 -37.4634 -37.4634 14.5165 14.5165 14.5173 14.5173 15.7476 15.7476 15.7788 15.7788 16.4193 16.4193 16.4280 16.4280 17.3301 17.3301 17.3918 17.3918 18.7003 18.7003 18.7045 18.7045 20.5340 20.5340 20.5468 20.5468 29.4398 29.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.0000 ( 1836 PWs) bands (ev): -73.5909 -73.5909 -73.5761 -73.5761 -39.3054 -39.3054 -39.2751 -39.2751 -37.5988 -37.5988 -37.5851 -37.5851 -37.5507 -37.5507 -37.4762 -37.4762 14.7142 14.7142 14.8100 14.8100 14.8523 14.8523 15.8355 15.8355 16.3497 16.3497 16.6301 16.6301 17.1287 17.1287 18.3234 18.3234 18.5941 18.5941 18.6669 18.6669 20.9692 20.9692 23.7170 23.7170 28.5218 28.5218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.1026 ( 1841 PWs) bands (ev): -73.5901 -73.5901 -73.5775 -73.5775 -39.3042 -39.3042 -39.2778 -39.2778 -37.6114 -37.6114 -37.5882 -37.5882 -37.5358 -37.5358 -37.4741 -37.4741 14.4903 14.4903 14.9179 14.9179 15.1889 15.1889 15.6083 15.6083 16.3339 16.3339 16.8044 16.8044 17.1959 17.1959 18.3007 18.3007 18.3978 18.3978 18.7166 18.7166 21.0661 21.0661 23.5737 23.5737 27.2330 27.2330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8972 0.8972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.2052 ( 1832 PWs) bands (ev): -73.5872 -73.5872 -73.5794 -73.5794 -39.2998 -39.2998 -39.2845 -39.2845 -37.6283 -37.6283 -37.5920 -37.5920 -37.5156 -37.5156 -37.4703 -37.4703 14.4390 14.4390 14.8812 14.8812 15.3512 15.3512 15.8685 15.8685 16.1506 16.1506 16.9364 16.9364 17.4043 17.4043 17.8917 17.8917 18.4240 18.4240 18.7676 18.7676 21.3814 21.3814 22.9493 22.9493 26.4991 26.4991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5610 0.5610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.3079 ( 1840 PWs) bands (ev): -73.5838 -73.5838 -73.5838 -73.5838 -39.2945 -39.2945 -39.2915 -39.2915 -37.6352 -37.6352 -37.5939 -37.5939 -37.5072 -37.5072 -37.4689 -37.4689 14.5948 14.5948 14.5948 14.5948 15.6714 15.6714 15.6947 15.6947 16.5801 16.5801 16.5931 16.5931 17.5715 17.5715 17.6271 17.6271 18.6318 18.6318 18.6351 18.6351 22.0308 22.0308 22.0374 22.0374 26.8759 26.8786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.0000 ( 1835 PWs) bands (ev): -73.5895 -73.5895 -73.5765 -73.5765 -39.3053 -39.3053 -39.2757 -39.2757 -37.5911 -37.5911 -37.5831 -37.5831 -37.5515 -37.5515 -37.4911 -37.4911 14.8769 14.8769 14.8929 14.8929 15.2651 15.2651 15.3224 15.3224 16.2698 16.2698 16.6250 16.6250 17.1714 17.1714 18.0756 18.0756 18.5467 18.5467 18.6596 18.6596 21.0154 21.0154 25.7400 25.7400 26.0658 26.0658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.1026 ( 1834 PWs) bands (ev): -73.5888 -73.5888 -73.5772 -73.5772 -39.3039 -39.3039 -39.2784 -39.2784 -37.6094 -37.6094 -37.5790 -37.5790 -37.5408 -37.5408 -37.4860 -37.4860 14.8578 14.8578 14.9087 14.9087 15.3182 15.3182 15.4273 15.4273 16.3825 16.3825 16.4837 16.4837 17.1629 17.1629 18.1097 18.1097 18.3284 18.3284 18.7164 18.7164 21.1673 21.1673 25.1538 25.1538 26.3410 26.3410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.2052 ( 1830 PWs) bands (ev): -73.5864 -73.5864 -73.5792 -73.5792 -39.2998 -39.2998 -39.2850 -39.2850 -37.6286 -37.6286 -37.5810 -37.5810 -37.5266 -37.5266 -37.4760 -37.4760 14.8552 14.8552 14.8936 14.8936 15.4665 15.4665 15.7970 15.7970 16.1626 16.1626 16.4578 16.4578 17.1858 17.1858 17.7870 17.7870 18.3658 18.3658 18.7712 18.7712 21.5890 21.5890 23.6931 23.6931 27.0997 27.0997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9893 0.9893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.3079 ( 1834 PWs) bands (ev): -73.5831 -73.5831 -73.5831 -73.5831 -39.2949 -39.2949 -39.2914 -39.2914 -37.6360 -37.6360 -37.5825 -37.5825 -37.5213 -37.5213 -37.4713 -37.4713 14.8677 14.8677 14.8683 14.8683 15.7672 15.7672 15.7817 15.7817 16.2123 16.2123 16.2581 16.2581 17.3232 17.3232 17.4118 17.4118 18.6408 18.6408 18.6546 18.6546 22.3912 22.3912 22.3945 22.3945 28.0689 28.0718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.0000 ( 1837 PWs) bands (ev): -73.5843 -73.5843 -73.5780 -73.5780 -39.3006 -39.3006 -39.2888 -39.2888 -37.5944 -37.5944 -37.5791 -37.5791 -37.5525 -37.5525 -37.5113 -37.5113 14.8558 14.8558 15.0779 15.0779 15.1561 15.1561 15.5370 15.5370 16.3131 16.3131 16.4586 16.4586 17.2900 17.2900 18.3088 18.3088 18.5011 18.5011 18.5344 18.5344 22.6741 22.6741 23.6512 23.6512 25.7039 25.7039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0044 0.0044 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.1026 ( 1829 PWs) bands (ev): -73.5835 -73.5835 -73.5779 -73.5779 -39.3004 -39.3004 -39.2901 -39.2901 -37.6121 -37.6121 -37.5794 -37.5794 -37.5425 -37.5425 -37.5013 -37.5013 14.8473 14.8473 15.2206 15.2206 15.2402 15.2402 15.4648 15.4648 16.2933 16.2933 16.4374 16.4374 17.2868 17.2868 18.2823 18.2823 18.3507 18.3507 18.5544 18.5544 22.9359 22.9359 23.7024 23.7024 25.8409 25.8409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.2052 ( 1835 PWs) bands (ev): -73.5827 -73.5827 -73.5796 -73.5796 -39.3000 -39.3000 -39.2934 -39.2934 -37.6343 -37.6343 -37.5811 -37.5811 -37.5342 -37.5342 -37.4828 -37.4828 14.9064 14.9064 15.2729 15.2729 15.4394 15.4394 15.5258 15.5258 16.2023 16.2023 16.3801 16.3801 17.3002 17.3002 17.7955 17.7955 18.4553 18.4553 18.6096 18.6096 23.4965 23.4965 23.8372 23.8372 26.1032 26.1032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1136 0.1136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.3079 ( 1836 PWs) bands (ev): -73.5812 -73.5812 -73.5812 -73.5812 -39.2994 -39.2994 -39.2956 -39.2956 -37.6429 -37.6429 -37.5819 -37.5819 -37.5317 -37.5317 -37.4745 -37.4745 15.0627 15.0627 15.0645 15.0645 15.6390 15.6390 15.6409 15.6409 16.1926 16.1926 16.2594 16.2594 17.3803 17.3803 17.4820 17.4820 18.5572 18.5572 18.5784 18.5784 23.8769 23.8769 23.8860 23.8860 26.4235 26.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.1026 ( 1823 PWs) bands (ev): -73.6450 -73.6450 -73.5941 -73.5941 -39.2704 -39.2704 -39.1492 -39.1492 -37.6072 -37.6072 -37.4319 -37.4319 -37.4106 -37.4106 -37.3859 -37.3859 10.5491 10.5491 14.0340 14.0340 16.3827 16.3827 16.6284 16.6284 16.6605 16.6605 16.7565 16.7565 17.0230 17.0230 17.1809 17.1809 17.4926 17.4926 17.5609 17.5609 18.5296 18.5296 19.3913 19.3913 26.8212 26.8212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.2052 ( 1842 PWs) bands (ev): -73.6352 -73.6352 -73.6063 -73.6063 -39.2442 -39.2442 -39.1741 -39.1741 -37.5678 -37.5678 -37.4552 -37.4552 -37.4214 -37.4214 -37.3953 -37.3953 11.3157 11.3157 13.5374 13.5374 16.1643 16.1643 16.3265 16.3265 16.4459 16.4459 16.6813 16.6813 16.8077 16.8077 16.9286 16.9286 17.8395 17.8395 17.9056 17.9056 18.4093 18.4093 18.7123 18.7123 29.9391 29.9391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7901 0.7901 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.1026 ( 1831 PWs) bands (ev): -73.6343 -73.6343 -73.5896 -73.5896 -39.2797 -39.2797 -39.1743 -39.1743 -37.6086 -37.6086 -37.4630 -37.4630 -37.4472 -37.4472 -37.4011 -37.4011 11.3467 11.3467 14.5122 14.5122 15.9274 15.9274 16.1149 16.1149 16.5931 16.5931 16.9553 16.9553 17.0002 17.0002 17.3385 17.3385 17.5099 17.5099 17.5740 17.5740 18.5807 18.5807 20.6830 20.6830 27.2162 27.2162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.2052 ( 1832 PWs) bands (ev): -73.6251 -73.6251 -73.5988 -73.5988 -39.2569 -39.2569 -39.1962 -39.1962 -37.5755 -37.5755 -37.4846 -37.4846 -37.4474 -37.4474 -37.4141 -37.4141 12.0554 12.0554 14.1029 14.1029 15.6604 15.6604 16.1882 16.1882 16.3094 16.3094 16.7936 16.7936 16.9375 16.9375 17.1969 17.1969 17.8251 17.8251 17.9928 17.9928 18.4279 18.4279 19.3769 19.3769 30.4607 30.4607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4895 0.4895 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.1026 ( 1830 PWs) bands (ev): -73.6191 -73.6191 -73.5833 -73.5833 -39.2916 -39.2916 -39.2090 -39.2090 -37.6117 -37.6117 -37.5073 -37.5073 -37.4907 -37.4907 -37.4171 -37.4171 12.5035 12.5035 14.8349 14.8349 15.3271 15.3271 15.9637 15.9637 16.4783 16.4783 16.9066 16.9066 17.0753 17.0753 17.7697 17.7697 17.8371 17.8371 17.9036 17.9036 18.6279 18.6279 22.0176 22.0176 27.9133 27.9133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.2052 ( 1827 PWs) bands (ev): -73.6120 -73.6120 -73.5900 -73.5900 -39.2741 -39.2741 -39.2268 -39.2268 -37.5907 -37.5907 -37.5309 -37.5309 -37.4741 -37.4741 -37.4307 -37.4307 13.0445 13.0445 14.5242 14.5242 15.3652 15.3652 15.9738 15.9738 16.3895 16.3895 16.9409 16.9409 17.0901 17.0901 17.6183 17.6183 18.0179 18.0179 18.1725 18.1725 18.4659 18.4659 20.1676 20.1676 30.8747 30.8747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0554 0.0554 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.1026 ( 1831 PWs) bands (ev): -73.6042 -73.6042 -73.5789 -73.5789 -39.3013 -39.3013 -39.2442 -39.2442 -37.6168 -37.6168 -37.5592 -37.5592 -37.5132 -37.5132 -37.4333 -37.4333 13.5917 13.5917 14.6646 14.6646 15.0617 15.0617 15.8327 15.8327 16.7043 16.7043 16.8330 16.8330 17.2677 17.2677 18.2938 18.2938 18.3306 18.3306 18.4940 18.4940 18.6859 18.6859 23.1664 23.1664 27.1273 27.1273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9992 0.9992 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.2052 ( 1834 PWs) bands (ev): -73.5991 -73.5991 -73.5844 -73.5844 -39.2902 -39.2902 -39.2572 -39.2572 -37.6102 -37.6102 -37.5775 -37.5775 -37.4893 -37.4893 -37.4439 -37.4439 13.7720 13.7720 14.4779 14.4779 15.2591 15.2591 15.7366 15.7366 16.8925 16.8925 17.0675 17.0675 17.7668 17.7668 17.9499 17.9499 18.3903 18.3903 18.4449 18.4449 18.5991 18.5991 21.0449 21.0449 27.9310 27.9310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9382 0.9382 0.2161 0.2161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.1026 ( 1840 PWs) bands (ev): -73.5949 -73.5949 -73.5777 -73.5777 -39.3048 -39.3048 -39.2687 -39.2687 -37.6171 -37.6171 -37.5970 -37.5970 -37.5199 -37.5199 -37.4445 -37.4445 14.0426 14.0426 14.4574 14.4574 15.0996 15.0996 15.7236 15.7236 16.6498 16.6498 17.0237 17.0237 17.6298 17.6298 18.5034 18.5034 18.6608 18.6608 18.7866 18.7866 19.7063 19.7063 22.5974 22.5974 26.7971 26.7971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.2052 ( 1839 PWs) bands (ev): -73.5911 -73.5911 -73.5815 -73.5815 -39.2985 -39.2985 -39.2775 -39.2775 -37.6210 -37.6210 -37.6092 -37.6092 -37.4936 -37.4936 -37.4520 -37.4520 13.9592 13.9592 14.3954 14.3954 15.2836 15.2836 15.5457 15.5457 16.9913 16.9913 17.2785 17.2785 18.0584 18.0584 18.6526 18.6526 18.7020 18.7020 18.7756 18.7756 19.2158 19.2158 21.5474 21.5474 26.2685 26.2685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0909 0.2624-0.1026 ( 1838 PWs) bands (ev): -73.6252 -73.6252 -73.5859 -73.5859 -39.2875 -39.2875 -39.1963 -39.1963 -37.6096 -37.6096 -37.4905 -37.4905 -37.4758 -37.4758 -37.4138 -37.4138 12.0823 12.0823 14.8621 14.8621 15.5147 15.5147 15.8828 15.8828 16.5292 16.5292 16.8231 16.8231 17.0721 17.0721 17.4544 17.4544 17.7708 17.7708 17.8649 17.8649 18.6002 18.6002 21.5708 21.5708 27.6699 27.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.0909 0.2624-0.2052 ( 1836 PWs) bands (ev): -73.6171 -73.6171 -73.5936 -73.5936 -39.2680 -39.2680 -39.2156 -39.2156 -37.5839 -37.5839 -37.5117 -37.5117 -37.4675 -37.4675 -37.4268 -37.4268 12.7103 12.7103 14.5047 14.5047 15.4408 15.4408 16.0040 16.0040 16.2730 16.2730 16.6932 16.6932 17.0682 17.0682 17.4605 17.4605 17.9955 17.9955 18.0897 18.0897 18.4810 18.4810 19.9033 19.9033 30.9669 30.9669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0189 0.0189 0.0000 0.0000 0.0000 0.0000 k =-0.0909 0.3674-0.1026 ( 1831 PWs) bands (ev): -73.6099 -73.6099 -73.5800 -73.5800 -39.2980 -39.2980 -39.2311 -39.2311 -37.6125 -37.6125 -37.5378 -37.5378 -37.5085 -37.5085 -37.4319 -37.4319 13.2680 13.2680 14.9175 14.9175 15.1120 15.1120 15.8260 15.8260 16.4852 16.4852 16.8710 16.8710 17.0055 17.0055 17.8247 17.8247 18.2544 18.2544 18.3496 18.3496 18.7531 18.7531 22.8762 22.8762 28.2241 28.2241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0909 0.3674-0.2052 ( 1834 PWs) bands (ev): -73.6038 -73.6038 -73.5864 -73.5864 -39.2846 -39.2846 -39.2460 -39.2460 -37.6017 -37.6017 -37.5565 -37.5565 -37.4892 -37.4892 -37.4424 -37.4424 13.6320 13.6320 14.6325 14.6325 15.3157 15.3157 15.8907 15.8907 16.4348 16.4348 16.8996 16.8996 17.1390 17.1390 17.7841 17.7841 18.2276 18.2276 18.4602 18.4602 18.7574 18.7574 20.8033 20.8033 29.5551 29.5551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0817 0.0817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0909 0.4724-0.1026 ( 1835 PWs) bands (ev): -73.5975 -73.5975 -73.5774 -73.5774 -39.3040 -39.3040 -39.2615 -39.2615 -37.6157 -37.6157 -37.5804 -37.5804 -37.5227 -37.5227 -37.4478 -37.4478 14.0489 14.0489 14.6661 14.6661 15.0748 15.0748 15.7324 15.7324 16.5469 16.5469 17.0069 17.0069 17.2013 17.2013 18.3161 18.3161 18.5184 18.5184 18.6406 18.6406 19.5216 19.5216 23.4999 23.4999 26.5926 26.5926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0909 0.4724-0.2052 ( 1834 PWs) bands (ev): -73.5929 -73.5929 -73.5818 -73.5818 -39.2962 -39.2962 -39.2714 -39.2714 -37.6189 -37.6189 -37.5928 -37.5928 -37.4984 -37.4984 -37.4540 -37.4540 14.0515 14.0515 14.5559 14.5559 15.2771 15.2771 15.7113 15.7113 16.6483 16.6483 17.2546 17.2546 17.6423 17.6423 17.9762 17.9762 18.4242 18.4242 18.7617 18.7617 19.5593 19.5593 21.7781 21.7781 26.8611 26.8611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5574 0.5574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1818 0.4199-0.1026 ( 1823 PWs) bands (ev): -73.5985 -73.5985 -73.5767 -73.5767 -39.3030 -39.3030 -39.2562 -39.2562 -37.6097 -37.6097 -37.5658 -37.5658 -37.5277 -37.5277 -37.4574 -37.4574 14.1798 14.1798 14.9332 14.9332 15.1373 15.1373 15.6075 15.6075 16.4141 16.4141 16.7528 16.7528 16.9778 16.9778 17.9127 17.9127 18.3928 18.3928 18.6628 18.6628 19.6572 19.6572 24.0968 24.0968 27.6039 27.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9266 0.9266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1818 0.4199-0.2052 ( 1835 PWs) bands (ev): -73.5945 -73.5945 -73.5822 -73.5822 -39.2945 -39.2945 -39.2673 -39.2673 -37.6151 -37.6151 -37.5752 -37.5752 -37.5089 -37.5089 -37.4598 -37.4598 14.3021 14.3021 14.7661 14.7661 15.3960 15.3960 15.8738 15.8738 16.3104 16.3104 16.6298 16.6298 17.1087 17.1087 17.7956 17.7956 18.3099 18.3099 18.7818 18.7818 19.8682 19.8682 22.0249 22.0249 28.3625 28.3625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1818 0.5249-0.1026 ( 1841 PWs) bands (ev): -73.5901 -73.5901 -73.5775 -73.5775 -39.3042 -39.3042 -39.2778 -39.2778 -37.6114 -37.6114 -37.5882 -37.5882 -37.5358 -37.5358 -37.4741 -37.4741 14.4903 14.4903 14.9179 14.9179 15.1889 15.1889 15.6083 15.6083 16.3339 16.3339 16.8044 16.8044 17.1959 17.1959 18.3007 18.3007 18.3978 18.3978 18.7166 18.7166 21.0661 21.0661 23.5737 23.5737 27.2330 27.2330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8972 0.8972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1818 0.5249-0.2052 ( 1832 PWs) bands (ev): -73.5872 -73.5872 -73.5794 -73.5794 -39.2998 -39.2998 -39.2845 -39.2845 -37.6283 -37.6283 -37.5920 -37.5920 -37.5156 -37.5156 -37.4703 -37.4703 14.4390 14.4390 14.8812 14.8812 15.3512 15.3512 15.8685 15.8685 16.1506 16.1506 16.9364 16.9364 17.4043 17.4043 17.8918 17.8918 18.4240 18.4240 18.7676 18.7676 21.3814 21.3814 22.9492 22.9492 26.4991 26.4991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5610 0.5610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.4273 ev ! total energy = -562.01593308 Ry Harris-Foulkes estimate = -562.01593308 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -261.21329699 Ry hartree contribution = 151.40540288 Ry xc contribution = -57.85363649 Ry ewald contribution = -394.35408934 Ry smearing contrib. (-TS) = -0.00031315 Ry convergence has been achieved in 8 iterations Writing output data file Co.save init_run : 1.04s CPU 1.40s WALL ( 1 calls) electrons : 29.56s CPU 32.30s WALL ( 1 calls) Called by init_run: wfcinit : 0.99s CPU 1.18s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 26.72s CPU 29.15s WALL ( 8 calls) sum_band : 2.80s CPU 2.90s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.01s WALL ( 9 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 1428 calls) cegterg : 25.98s CPU 26.71s WALL ( 672 calls) Called by sum_band: Called by *egterg: h_psi : 16.29s CPU 17.18s WALL ( 2279 calls) g_psi : 0.04s CPU 0.03s WALL ( 1523 calls) cdiaghg : 8.42s CPU 8.34s WALL ( 2195 calls) cegterg:over : 0.70s CPU 0.72s WALL ( 1523 calls) cegterg:upda : 0.45s CPU 0.46s WALL ( 1523 calls) cegterg:last : 0.26s CPU 0.23s WALL ( 672 calls) cdiaghg:chol : 0.43s CPU 0.43s WALL ( 2195 calls) cdiaghg:inve : 0.27s CPU 0.20s WALL ( 2195 calls) cdiaghg:para : 0.49s CPU 0.49s WALL ( 4390 calls) Called by h_psi: h_psi:vloc : 14.80s CPU 15.46s WALL ( 2279 calls) h_psi:vnl : 1.48s CPU 1.71s WALL ( 2279 calls) add_vuspsi : 0.83s CPU 0.94s WALL ( 2279 calls) General routines calbec : 0.64s CPU 0.77s WALL ( 2279 calls) fft : 0.01s CPU 0.01s WALL ( 149 calls) fftw : 16.74s CPU 17.42s WALL ( 360972 calls) Parallel routines fft_scatter : 7.35s CPU 7.67s WALL ( 361121 calls) PWSCF : 32.80s CPU 38.48s WALL This run was terminated on: 17:18:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=