Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 11 3 913 140 25 Max 39 12 4 917 155 29 Sum 1369 397 127 32935 5209 965 bravais-lattice index = 14 lattice parameter (alat) = 5.5160 a.u. unit-cell volume = 118.6740 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 5.515991 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 V 13.00 50.94150 V( 1.00) N 5.00 14.00670 N( 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= 146 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007513 k( 2) = ( 0.0000000 0.0000000 0.1113404), wk = 0.0015026 k( 3) = ( 0.0000000 0.0000000 0.2226809), wk = 0.0015026 k( 4) = ( 0.0000000 0.0000000 0.3340213), wk = 0.0015026 k( 5) = ( 0.0000000 0.0000000 0.4453618), wk = 0.0015026 k( 6) = ( 0.0000000 0.0000000 0.5567022), wk = 0.0015026 k( 7) = ( 0.0000000 0.1049728 -0.0371135), wk = 0.0045079 k( 8) = ( 0.0000000 0.1049728 0.0742270), wk = 0.0045079 k( 9) = ( 0.0000000 0.1049728 0.1855674), wk = 0.0045079 k( 10) = ( 0.0000000 0.1049728 0.2969078), wk = 0.0045079 k( 11) = ( 0.0000000 0.1049728 0.4082483), wk = 0.0045079 k( 12) = ( 0.0000000 0.1049728 0.5195887), wk = 0.0045079 k( 13) = ( 0.0000000 0.1049728 -0.5938157), wk = 0.0045079 k( 14) = ( 0.0000000 0.1049728 -0.4824753), wk = 0.0045079 k( 15) = ( 0.0000000 0.1049728 -0.3711348), wk = 0.0045079 k( 16) = ( 0.0000000 0.1049728 -0.2597944), wk = 0.0045079 k( 17) = ( 0.0000000 0.1049728 -0.1484539), wk = 0.0045079 k( 18) = ( 0.0000000 0.2099456 -0.0742270), wk = 0.0045079 k( 19) = ( 0.0000000 0.2099456 0.0371135), wk = 0.0045079 k( 20) = ( 0.0000000 0.2099456 0.1484539), wk = 0.0045079 k( 21) = ( 0.0000000 0.2099456 0.2597944), wk = 0.0045079 k( 22) = ( 0.0000000 0.2099456 0.3711348), wk = 0.0045079 k( 23) = ( 0.0000000 0.2099456 0.4824753), wk = 0.0045079 k( 24) = ( 0.0000000 0.2099456 -0.6309292), wk = 0.0045079 k( 25) = ( 0.0000000 0.2099456 -0.5195887), wk = 0.0045079 k( 26) = ( 0.0000000 0.2099456 -0.4082483), wk = 0.0045079 k( 27) = ( 0.0000000 0.2099456 -0.2969078), wk = 0.0045079 k( 28) = ( 0.0000000 0.2099456 -0.1855674), wk = 0.0045079 k( 29) = ( 0.0000000 0.3149183 -0.1113404), wk = 0.0045079 k( 30) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0045079 k( 31) = ( 0.0000000 0.3149183 0.1113404), wk = 0.0045079 k( 32) = ( 0.0000000 0.3149183 0.2226809), wk = 0.0045079 k( 33) = ( 0.0000000 0.3149183 0.3340213), wk = 0.0045079 k( 34) = ( 0.0000000 0.3149183 0.4453618), wk = 0.0045079 k( 35) = ( 0.0000000 0.3149183 -0.6680427), wk = 0.0045079 k( 36) = ( 0.0000000 0.3149183 -0.5567022), wk = 0.0045079 k( 37) = ( 0.0000000 0.3149183 -0.4453618), wk = 0.0045079 k( 38) = ( 0.0000000 0.3149183 -0.3340213), wk = 0.0045079 k( 39) = ( 0.0000000 0.3149183 -0.2226809), wk = 0.0045079 k( 40) = ( 0.0000000 0.4198911 -0.1484539), wk = 0.0045079 k( 41) = ( 0.0000000 0.4198911 -0.0371135), wk = 0.0045079 k( 42) = ( 0.0000000 0.4198911 0.0742270), wk = 0.0045079 k( 43) = ( 0.0000000 0.4198911 0.1855674), wk = 0.0045079 k( 44) = ( 0.0000000 0.4198911 0.2969078), wk = 0.0045079 k( 45) = ( 0.0000000 0.4198911 0.4082483), wk = 0.0045079 k( 46) = ( 0.0000000 0.4198911 -0.7051561), wk = 0.0045079 k( 47) = ( 0.0000000 0.4198911 -0.5938157), wk = 0.0045079 k( 48) = ( 0.0000000 0.4198911 -0.4824753), wk = 0.0045079 k( 49) = ( 0.0000000 0.4198911 -0.3711348), wk = 0.0045079 k( 50) = ( 0.0000000 0.4198911 -0.2597944), wk = 0.0045079 k( 51) = ( 0.0000000 0.5248639 -0.1855674), wk = 0.0045079 k( 52) = ( 0.0000000 0.5248639 -0.0742270), wk = 0.0045079 k( 53) = ( 0.0000000 0.5248639 0.0371135), wk = 0.0045079 k( 54) = ( 0.0000000 0.5248639 0.1484539), wk = 0.0045079 k( 55) = ( 0.0000000 0.5248639 0.2597944), wk = 0.0045079 k( 56) = ( 0.0000000 0.5248639 0.3711348), wk = 0.0045079 k( 57) = ( 0.0000000 0.5248639 -0.7422696), wk = 0.0045079 k( 58) = ( 0.0000000 0.5248639 -0.6309292), wk = 0.0045079 k( 59) = ( 0.0000000 0.5248639 -0.5195887), wk = 0.0045079 k( 60) = ( 0.0000000 0.5248639 -0.4082483), wk = 0.0045079 k( 61) = ( 0.0000000 0.5248639 -0.2969078), wk = 0.0045079 k( 62) = ( 0.0909091 0.1574592 -0.1113404), wk = 0.0090158 k( 63) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0045079 k( 64) = ( 0.0909091 0.1574592 0.2226809), wk = 0.0090158 k( 65) = ( 0.0909091 0.1574592 0.3340213), wk = 0.0090158 k( 66) = ( 0.0909091 0.1574592 0.4453618), wk = 0.0090158 k( 67) = ( 0.0909091 0.1574592 -0.6680427), wk = 0.0090158 k( 68) = ( 0.0909091 0.2624319 -0.1484539), wk = 0.0090158 k( 69) = ( 0.0909091 0.2624319 -0.0371135), wk = 0.0090158 k( 70) = ( 0.0909091 0.2624319 0.0742270), wk = 0.0090158 k( 71) = ( 0.0909091 0.2624319 0.1855674), wk = 0.0090158 k( 72) = ( 0.0909091 0.2624319 0.2969078), wk = 0.0090158 k( 73) = ( 0.0909091 0.2624319 0.4082483), wk = 0.0090158 k( 74) = ( 0.0909091 0.2624319 -0.7051561), wk = 0.0090158 k( 75) = ( 0.0909091 0.2624319 -0.5938157), wk = 0.0090158 k( 76) = ( 0.0909091 0.2624319 -0.4824753), wk = 0.0090158 k( 77) = ( 0.0909091 0.2624319 -0.3711348), wk = 0.0090158 k( 78) = ( 0.0909091 0.2624319 -0.2597944), wk = 0.0090158 k( 79) = ( 0.0909091 0.3674047 -0.1855674), wk = 0.0090158 k( 80) = ( 0.0909091 0.3674047 -0.0742270), wk = 0.0090158 k( 81) = ( 0.0909091 0.3674047 0.0371135), wk = 0.0090158 k( 82) = ( 0.0909091 0.3674047 0.1484539), wk = 0.0090158 k( 83) = ( 0.0909091 0.3674047 0.2597944), wk = 0.0090158 k( 84) = ( 0.0909091 0.3674047 0.3711348), wk = 0.0090158 k( 85) = ( 0.0909091 0.3674047 -0.7422696), wk = 0.0090158 k( 86) = ( 0.0909091 0.3674047 -0.6309292), wk = 0.0090158 k( 87) = ( 0.0909091 0.3674047 -0.5195887), wk = 0.0090158 k( 88) = ( 0.0909091 0.3674047 -0.4082483), wk = 0.0090158 k( 89) = ( 0.0909091 0.3674047 -0.2969078), wk = 0.0090158 k( 90) = ( 0.0909091 0.4723775 -0.2226809), wk = 0.0090158 k( 91) = ( 0.0909091 0.4723775 -0.1113404), wk = 0.0090158 k( 92) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0090158 k( 93) = ( 0.0909091 0.4723775 0.1113404), wk = 0.0090158 k( 94) = ( 0.0909091 0.4723775 0.2226809), wk = 0.0090158 k( 95) = ( 0.0909091 0.4723775 0.3340213), wk = 0.0090158 k( 96) = ( 0.0909091 0.4723775 -0.7793831), wk = 0.0090158 k( 97) = ( 0.0909091 0.4723775 -0.6680427), wk = 0.0090158 k( 98) = ( 0.0909091 0.4723775 -0.5567022), wk = 0.0090158 k( 99) = ( 0.0909091 0.4723775 -0.4453618), wk = 0.0090158 k( 100) = ( 0.0909091 0.4723775 -0.3340213), wk = 0.0090158 k( 101) = ( 0.0909091 -0.5773503 0.1484539), wk = 0.0090158 k( 102) = ( 0.0909091 -0.5773503 0.3711348), wk = 0.0090158 k( 103) = ( 0.0909091 -0.5773503 0.4824753), wk = 0.0090158 k( 104) = ( 0.0909091 -0.5773503 0.5938157), wk = 0.0090158 k( 105) = ( 0.0909091 -0.5773503 0.7051561), wk = 0.0090158 k( 106) = ( 0.0909091 -0.5773503 -0.4082483), wk = 0.0045079 k( 107) = ( 0.1818182 0.3149183 -0.2226809), wk = 0.0090158 k( 108) = ( 0.1818182 0.3149183 -0.1113404), wk = 0.0090158 k( 109) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0045079 k( 110) = ( 0.1818182 0.3149183 0.3340213), wk = 0.0090158 k( 111) = ( 0.1818182 0.3149183 -0.7793831), wk = 0.0090158 k( 112) = ( 0.1818182 0.3149183 -0.6680427), wk = 0.0090158 k( 113) = ( 0.1818182 0.4198911 -0.2597944), wk = 0.0090158 k( 114) = ( 0.1818182 0.4198911 -0.1484539), wk = 0.0090158 k( 115) = ( 0.1818182 0.4198911 -0.0371135), wk = 0.0090158 k( 116) = ( 0.1818182 0.4198911 0.0742270), wk = 0.0090158 k( 117) = ( 0.1818182 0.4198911 0.1855674), wk = 0.0090158 k( 118) = ( 0.1818182 0.4198911 0.2969078), wk = 0.0090158 k( 119) = ( 0.1818182 0.4198911 -0.8164966), wk = 0.0090158 k( 120) = ( 0.1818182 0.4198911 -0.7051561), wk = 0.0090158 k( 121) = ( 0.1818182 0.4198911 -0.5938157), wk = 0.0090158 k( 122) = ( 0.1818182 0.4198911 -0.4824753), wk = 0.0090158 k( 123) = ( 0.1818182 0.4198911 -0.3711348), wk = 0.0090158 k( 124) = ( 0.1818182 -0.6298367 0.1113404), wk = 0.0090158 k( 125) = ( 0.1818182 -0.6298367 0.2226809), wk = 0.0090158 k( 126) = ( 0.1818182 -0.6298367 0.3340213), wk = 0.0090158 k( 127) = ( 0.1818182 -0.6298367 0.4453618), wk = 0.0090158 k( 128) = ( 0.1818182 -0.6298367 0.5567022), wk = 0.0090158 k( 129) = ( 0.1818182 -0.6298367 0.6680427), wk = 0.0090158 k( 130) = ( 0.1818182 -0.6298367 -0.4453618), wk = 0.0090158 k( 131) = ( 0.1818182 -0.6298367 -0.3340213), wk = 0.0090158 k( 132) = ( 0.1818182 -0.6298367 -0.2226809), wk = 0.0090158 k( 133) = ( 0.1818182 -0.6298367 -0.1113404), wk = 0.0090158 k( 134) = ( 0.1818182 -0.6298367 0.0000000), wk = 0.0090158 k( 135) = ( 0.2727273 -0.6823230 0.0742270), wk = 0.0090158 k( 136) = ( 0.2727273 -0.6823230 0.1855674), wk = 0.0090158 k( 137) = ( 0.2727273 -0.6823230 0.2969078), wk = 0.0090158 k( 138) = ( 0.2727273 -0.6823230 0.4082483), wk = 0.0045079 k( 139) = ( 0.2727273 -0.6823230 -0.3711348), wk = 0.0090158 k( 140) = ( 0.2727273 -0.6823230 -0.2597944), wk = 0.0090158 k( 141) = ( 0.2727273 -0.5773503 0.0371135), wk = 0.0090158 k( 142) = ( 0.2727273 -0.5773503 0.1484539), wk = 0.0090158 k( 143) = ( 0.2727273 -0.5773503 0.4824753), wk = 0.0090158 k( 144) = ( 0.2727273 -0.5773503 0.5938157), wk = 0.0090158 k( 145) = ( 0.2727273 -0.5773503 -0.5195887), wk = 0.0090158 k( 146) = ( 0.2727273 -0.5773503 -0.4082483), wk = 0.0045079 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007513 k( 2) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0015026 k( 3) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0015026 k( 4) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0015026 k( 5) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0015026 k( 6) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0015026 k( 7) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0045079 k( 8) = ( 0.0000000 0.0909091 0.0909091), wk = 0.0045079 k( 9) = ( 0.0000000 0.0909091 0.1818182), wk = 0.0045079 k( 10) = ( 0.0000000 0.0909091 0.2727273), wk = 0.0045079 k( 11) = ( 0.0000000 0.0909091 0.3636364), wk = 0.0045079 k( 12) = ( 0.0000000 0.0909091 0.4545455), wk = 0.0045079 k( 13) = ( 0.0000000 0.0909091 -0.4545455), wk = 0.0045079 k( 14) = ( 0.0000000 0.0909091 -0.3636364), wk = 0.0045079 k( 15) = ( 0.0000000 0.0909091 -0.2727273), wk = 0.0045079 k( 16) = ( 0.0000000 0.0909091 -0.1818182), wk = 0.0045079 k( 17) = ( 0.0000000 0.0909091 -0.0909091), wk = 0.0045079 k( 18) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0045079 k( 19) = ( 0.0000000 0.1818182 0.0909091), wk = 0.0045079 k( 20) = ( 0.0000000 0.1818182 0.1818182), wk = 0.0045079 k( 21) = ( 0.0000000 0.1818182 0.2727273), wk = 0.0045079 k( 22) = ( 0.0000000 0.1818182 0.3636364), wk = 0.0045079 k( 23) = ( 0.0000000 0.1818182 0.4545455), wk = 0.0045079 k( 24) = ( 0.0000000 0.1818182 -0.4545455), wk = 0.0045079 k( 25) = ( 0.0000000 0.1818182 -0.3636364), wk = 0.0045079 k( 26) = ( 0.0000000 0.1818182 -0.2727273), wk = 0.0045079 k( 27) = ( 0.0000000 0.1818182 -0.1818182), wk = 0.0045079 k( 28) = ( 0.0000000 0.1818182 -0.0909091), wk = 0.0045079 k( 29) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0045079 k( 30) = ( 0.0000000 0.2727273 0.0909091), wk = 0.0045079 k( 31) = ( 0.0000000 0.2727273 0.1818182), wk = 0.0045079 k( 32) = ( 0.0000000 0.2727273 0.2727273), wk = 0.0045079 k( 33) = ( 0.0000000 0.2727273 0.3636364), wk = 0.0045079 k( 34) = ( 0.0000000 0.2727273 0.4545455), wk = 0.0045079 k( 35) = ( 0.0000000 0.2727273 -0.4545455), wk = 0.0045079 k( 36) = ( 0.0000000 0.2727273 -0.3636364), wk = 0.0045079 k( 37) = ( 0.0000000 0.2727273 -0.2727273), wk = 0.0045079 k( 38) = ( 0.0000000 0.2727273 -0.1818182), wk = 0.0045079 k( 39) = ( 0.0000000 0.2727273 -0.0909091), wk = 0.0045079 k( 40) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0045079 k( 41) = ( 0.0000000 0.3636364 0.0909091), wk = 0.0045079 k( 42) = ( 0.0000000 0.3636364 0.1818182), wk = 0.0045079 k( 43) = ( 0.0000000 0.3636364 0.2727273), wk = 0.0045079 k( 44) = ( 0.0000000 0.3636364 0.3636364), wk = 0.0045079 k( 45) = ( 0.0000000 0.3636364 0.4545455), wk = 0.0045079 k( 46) = ( 0.0000000 0.3636364 -0.4545455), wk = 0.0045079 k( 47) = ( 0.0000000 0.3636364 -0.3636364), wk = 0.0045079 k( 48) = ( 0.0000000 0.3636364 -0.2727273), wk = 0.0045079 k( 49) = ( 0.0000000 0.3636364 -0.1818182), wk = 0.0045079 k( 50) = ( 0.0000000 0.3636364 -0.0909091), wk = 0.0045079 k( 51) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0045079 k( 52) = ( 0.0000000 0.4545455 0.0909091), wk = 0.0045079 k( 53) = ( 0.0000000 0.4545455 0.1818182), wk = 0.0045079 k( 54) = ( 0.0000000 0.4545455 0.2727273), wk = 0.0045079 k( 55) = ( 0.0000000 0.4545455 0.3636364), wk = 0.0045079 k( 56) = ( 0.0000000 0.4545455 0.4545455), wk = 0.0045079 k( 57) = ( 0.0000000 0.4545455 -0.4545455), wk = 0.0045079 k( 58) = ( 0.0000000 0.4545455 -0.3636364), wk = 0.0045079 k( 59) = ( 0.0000000 0.4545455 -0.2727273), wk = 0.0045079 k( 60) = ( 0.0000000 0.4545455 -0.1818182), wk = 0.0045079 k( 61) = ( 0.0000000 0.4545455 -0.0909091), wk = 0.0045079 k( 62) = ( 0.0909091 0.1818182 -0.0000000), wk = 0.0090158 k( 63) = ( 0.0909091 0.1818182 0.0909091), wk = 0.0045079 k( 64) = ( 0.0909091 0.1818182 0.2727273), wk = 0.0090158 k( 65) = ( 0.0909091 0.1818182 0.3636364), wk = 0.0090158 k( 66) = ( 0.0909091 0.1818182 0.4545455), wk = 0.0090158 k( 67) = ( 0.0909091 0.1818182 -0.4545455), wk = 0.0090158 k( 68) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0090158 k( 69) = ( 0.0909091 0.2727273 0.0909091), wk = 0.0090158 k( 70) = ( 0.0909091 0.2727273 0.1818182), wk = 0.0090158 k( 71) = ( 0.0909091 0.2727273 0.2727273), wk = 0.0090158 k( 72) = ( 0.0909091 0.2727273 0.3636364), wk = 0.0090158 k( 73) = ( 0.0909091 0.2727273 0.4545455), wk = 0.0090158 k( 74) = ( 0.0909091 0.2727273 -0.4545455), wk = 0.0090158 k( 75) = ( 0.0909091 0.2727273 -0.3636364), wk = 0.0090158 k( 76) = ( 0.0909091 0.2727273 -0.2727273), wk = 0.0090158 k( 77) = ( 0.0909091 0.2727273 -0.1818182), wk = 0.0090158 k( 78) = ( 0.0909091 0.2727273 -0.0909091), wk = 0.0090158 k( 79) = ( 0.0909091 0.3636364 -0.0000000), wk = 0.0090158 k( 80) = ( 0.0909091 0.3636364 0.0909091), wk = 0.0090158 k( 81) = ( 0.0909091 0.3636364 0.1818182), wk = 0.0090158 k( 82) = ( 0.0909091 0.3636364 0.2727273), wk = 0.0090158 k( 83) = ( 0.0909091 0.3636364 0.3636364), wk = 0.0090158 k( 84) = ( 0.0909091 0.3636364 0.4545455), wk = 0.0090158 k( 85) = ( 0.0909091 0.3636364 -0.4545455), wk = 0.0090158 k( 86) = ( 0.0909091 0.3636364 -0.3636364), wk = 0.0090158 k( 87) = ( 0.0909091 0.3636364 -0.2727273), wk = 0.0090158 k( 88) = ( 0.0909091 0.3636364 -0.1818182), wk = 0.0090158 k( 89) = ( 0.0909091 0.3636364 -0.0909091), wk = 0.0090158 k( 90) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0090158 k( 91) = ( 0.0909091 0.4545455 0.0909091), wk = 0.0090158 k( 92) = ( 0.0909091 0.4545455 0.1818182), wk = 0.0090158 k( 93) = ( 0.0909091 0.4545455 0.2727273), wk = 0.0090158 k( 94) = ( 0.0909091 0.4545455 0.3636364), wk = 0.0090158 k( 95) = ( 0.0909091 0.4545455 0.4545455), wk = 0.0090158 k( 96) = ( 0.0909091 0.4545455 -0.4545455), wk = 0.0090158 k( 97) = ( 0.0909091 0.4545455 -0.3636364), wk = 0.0090158 k( 98) = ( 0.0909091 0.4545455 -0.2727273), wk = 0.0090158 k( 99) = ( 0.0909091 0.4545455 -0.1818182), wk = 0.0090158 k( 100) = ( 0.0909091 0.4545455 -0.0909091), wk = 0.0090158 k( 101) = ( 0.0909091 -0.4545455 0.0000000), wk = 0.0090158 k( 102) = ( 0.0909091 -0.4545455 0.1818182), wk = 0.0090158 k( 103) = ( 0.0909091 -0.4545455 0.2727273), wk = 0.0090158 k( 104) = ( 0.0909091 -0.4545455 0.3636364), wk = 0.0090158 k( 105) = ( 0.0909091 -0.4545455 0.4545455), wk = 0.0090158 k( 106) = ( 0.0909091 -0.4545455 -0.4545455), wk = 0.0045079 k( 107) = ( 0.1818182 0.3636364 -0.0000000), wk = 0.0090158 k( 108) = ( 0.1818182 0.3636364 0.0909091), wk = 0.0090158 k( 109) = ( 0.1818182 0.3636364 0.1818182), wk = 0.0045079 k( 110) = ( 0.1818182 0.3636364 0.4545455), wk = 0.0090158 k( 111) = ( 0.1818182 0.3636364 -0.4545455), wk = 0.0090158 k( 112) = ( 0.1818182 0.3636364 -0.3636364), wk = 0.0090158 k( 113) = ( 0.1818182 0.4545455 -0.0000000), wk = 0.0090158 k( 114) = ( 0.1818182 0.4545455 0.0909091), wk = 0.0090158 k( 115) = ( 0.1818182 0.4545455 0.1818182), wk = 0.0090158 k( 116) = ( 0.1818182 0.4545455 0.2727273), wk = 0.0090158 k( 117) = ( 0.1818182 0.4545455 0.3636364), wk = 0.0090158 k( 118) = ( 0.1818182 0.4545455 0.4545455), wk = 0.0090158 k( 119) = ( 0.1818182 0.4545455 -0.4545455), wk = 0.0090158 k( 120) = ( 0.1818182 0.4545455 -0.3636364), wk = 0.0090158 k( 121) = ( 0.1818182 0.4545455 -0.2727273), wk = 0.0090158 k( 122) = ( 0.1818182 0.4545455 -0.1818182), wk = 0.0090158 k( 123) = ( 0.1818182 0.4545455 -0.0909091), wk = 0.0090158 k( 124) = ( 0.1818182 -0.4545455 0.0000000), wk = 0.0090158 k( 125) = ( 0.1818182 -0.4545455 0.0909091), wk = 0.0090158 k( 126) = ( 0.1818182 -0.4545455 0.1818182), wk = 0.0090158 k( 127) = ( 0.1818182 -0.4545455 0.2727273), wk = 0.0090158 k( 128) = ( 0.1818182 -0.4545455 0.3636364), wk = 0.0090158 k( 129) = ( 0.1818182 -0.4545455 0.4545455), wk = 0.0090158 k( 130) = ( 0.1818182 -0.4545455 -0.4545455), wk = 0.0090158 k( 131) = ( 0.1818182 -0.4545455 -0.3636364), wk = 0.0090158 k( 132) = ( 0.1818182 -0.4545455 -0.2727273), wk = 0.0090158 k( 133) = ( 0.1818182 -0.4545455 -0.1818182), wk = 0.0090158 k( 134) = ( 0.1818182 -0.4545455 -0.0909091), wk = 0.0090158 k( 135) = ( 0.2727273 -0.4545455 0.0000000), wk = 0.0090158 k( 136) = ( 0.2727273 -0.4545455 0.0909091), wk = 0.0090158 k( 137) = ( 0.2727273 -0.4545455 0.1818182), wk = 0.0090158 k( 138) = ( 0.2727273 -0.4545455 0.2727273), wk = 0.0045079 k( 139) = ( 0.2727273 -0.4545455 -0.3636364), wk = 0.0090158 k( 140) = ( 0.2727273 -0.4545455 -0.2727273), wk = 0.0090158 k( 141) = ( 0.2727273 -0.3636364 0.0000000), wk = 0.0090158 k( 142) = ( 0.2727273 -0.3636364 0.0909091), wk = 0.0090158 k( 143) = ( 0.2727273 -0.3636364 0.3636364), wk = 0.0090158 k( 144) = ( 0.2727273 -0.3636364 0.4545455), wk = 0.0090158 k( 145) = ( 0.2727273 -0.3636364 -0.4545455), wk = 0.0090158 k( 146) = ( 0.2727273 -0.3636364 -0.3636364), wk = 0.0045079 Dense grid: 32935 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 5209 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 46, 26) NL pseudopotentials 0.02 Mb ( 23, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 914) G-vector shells 0.00 Mb ( 272) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 46, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 17.99908, renormalised to 18.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 20.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.3 secs total energy = -165.69601827 Ry Harris-Foulkes estimate = -166.28627599 Ry estimated scf accuracy < 0.73106453 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-03, avg # of iterations = 2.5 total cpu time spent up to now is 8.9 secs total energy = -165.09961725 Ry Harris-Foulkes estimate = -167.07589343 Ry estimated scf accuracy < 6.94468022 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-03, avg # of iterations = 2.7 total cpu time spent up to now is 12.5 secs total energy = -166.14169337 Ry Harris-Foulkes estimate = -166.15721097 Ry estimated scf accuracy < 0.06798967 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-04, avg # of iterations = 1.3 total cpu time spent up to now is 14.9 secs total energy = -166.13476967 Ry Harris-Foulkes estimate = -166.14478988 Ry estimated scf accuracy < 0.02248314 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 2.3 total cpu time spent up to now is 17.9 secs total energy = -166.14043317 Ry Harris-Foulkes estimate = -166.14097307 Ry estimated scf accuracy < 0.00195502 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 2.3 total cpu time spent up to now is 20.8 secs total energy = -166.14061917 Ry Harris-Foulkes estimate = -166.14066312 Ry estimated scf accuracy < 0.00016085 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-07, avg # of iterations = 2.8 total cpu time spent up to now is 24.0 secs total energy = -166.14063757 Ry Harris-Foulkes estimate = -166.14064472 Ry estimated scf accuracy < 0.00001774 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-08, avg # of iterations = 2.6 total cpu time spent up to now is 27.0 secs total energy = -166.14064158 Ry Harris-Foulkes estimate = -166.14064175 Ry estimated scf accuracy < 0.00000040 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 2.9 total cpu time spent up to now is 30.6 secs total energy = -166.14064173 Ry Harris-Foulkes estimate = -166.14064173 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-11, avg # of iterations = 2.4 total cpu time spent up to now is 33.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 645 PWs) bands (ev): -46.9810 -46.9810 -21.1685 -21.1685 -20.3309 -20.3309 -20.3309 -20.3309 0.4918 0.4918 16.1925 16.1925 16.2291 16.2291 16.2291 16.2291 16.9130 16.9130 16.9130 16.9130 16.9493 16.9493 17.9853 17.9853 17.9853 17.9853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.1113 ( 655 PWs) bands (ev): -46.9753 -46.9753 -21.1837 -21.1837 -20.3590 -20.3590 -20.3346 -20.3346 0.6590 0.6590 15.1896 15.1896 15.3992 15.3992 15.4063 15.4063 17.1465 17.1465 17.1511 17.1511 17.4951 17.4951 18.8261 18.8261 18.8279 18.8279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2227 ( 655 PWs) bands (ev): -46.9601 -46.9601 -21.2276 -21.2276 -20.4303 -20.4303 -20.3445 -20.3445 1.1318 1.1318 13.5904 13.5904 14.2974 14.2974 14.2998 14.2998 17.5477 17.5477 17.5490 17.5490 18.0438 18.0438 20.2328 20.2328 20.2348 20.2348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3340 ( 658 PWs) bands (ev): -46.9401 -46.9401 -21.2924 -21.2924 -20.5139 -20.5139 -20.3576 -20.3576 1.8236 1.8236 11.9535 11.9535 13.3846 13.3846 13.3847 13.3847 18.0886 18.0886 18.0897 18.0897 18.5926 18.5926 21.5963 21.5963 21.5994 21.5994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.4454 ( 658 PWs) bands (ev): -46.9217 -46.9217 -21.3592 -21.3592 -20.5810 -20.5810 -20.3695 -20.3695 2.5755 2.5755 10.5522 10.5522 12.7460 12.7460 12.7471 12.7471 18.6326 18.6326 18.6350 18.6350 19.2391 19.2391 22.6958 22.6958 22.7003 22.7003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5567 ( 655 PWs) bands (ev): -46.9106 -46.9106 -21.4020 -21.4020 -20.6167 -20.6167 -20.3765 -20.3765 3.1146 3.1146 9.6881 9.6881 12.4191 12.4191 12.4209 12.4209 18.9837 18.9837 18.9876 18.9876 19.8030 19.8030 23.3300 23.3300 23.3357 23.3357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0371 ( 655 PWs) bands (ev): -46.9753 -46.9753 -21.1837 -21.1837 -20.3590 -20.3590 -20.3346 -20.3346 0.6590 0.6590 15.1896 15.1896 15.3992 15.3992 15.4063 15.4063 17.1465 17.1465 17.1511 17.1511 17.4951 17.4951 18.8261 18.8261 18.8279 18.8279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.0742 ( 665 PWs) bands (ev): -46.9735 -46.9735 -21.1884 -21.1884 -20.3605 -20.3605 -20.3439 -20.3439 0.7095 0.7095 14.5779 14.5779 15.5535 15.5535 15.5789 15.5789 16.7067 16.7067 17.7592 17.7592 17.7835 17.7835 18.0579 18.0579 19.3868 19.3868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1856 ( 662 PWs) bands (ev): -46.9614 -46.9614 -21.2217 -21.2217 -20.4154 -20.4154 -20.3542 -20.3542 1.0646 1.0646 13.4370 13.4370 14.6732 14.6732 14.8540 14.8540 16.8488 16.8488 17.8953 17.8953 18.2968 18.2968 19.1185 19.1185 20.4297 20.4297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.2969 ( 657 PWs) bands (ev): -46.9430 -46.9430 -21.2777 -21.2777 -20.4946 -20.4946 -20.3674 -20.3674 1.6573 1.6573 12.2101 12.2101 13.5663 13.5663 13.9370 13.9370 17.3067 17.3067 18.2997 18.2997 18.7726 18.7726 20.4447 20.4447 21.6424 21.6424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050 0.4082 ( 659 PWs) bands (ev): -46.9241 -46.9241 -21.3419 -21.3419 -20.5667 -20.5667 -20.3814 -20.3814 2.3578 2.3578 10.9825 10.9825 12.7955 12.7955 13.1678 13.1678 17.9047 17.9047 18.7740 18.7740 19.2817 19.2817 21.6836 21.6836 22.6131 22.6131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050 0.5196 ( 659 PWs) bands (ev): -46.9106 -46.9106 -21.3912 -21.3912 -20.6125 -20.6125 -20.3914 -20.3914 2.9495 2.9495 10.0476 10.0476 12.4151 12.4151 12.6568 12.6568 18.5270 18.5270 19.0604 19.0604 19.7093 19.7093 22.6967 22.6967 23.0372 23.0372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0124 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.5938 ( 665 PWs) bands (ev): -46.9069 -46.9069 -21.4052 -21.4052 -20.6246 -20.6246 -20.3939 -20.3939 3.1386 3.1386 9.7653 9.7653 12.3876 12.3876 12.4455 12.4455 18.9173 18.9173 18.9978 18.9978 19.8094 19.8094 22.8679 22.8679 23.3000 23.3000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.4825 ( 661 PWs) bands (ev): -46.9142 -46.9142 -21.3776 -21.3776 -20.6014 -20.6014 -20.3880 -20.3880 2.7966 2.7966 10.2846 10.2846 12.5473 12.5473 12.6872 12.6872 18.6055 18.6055 18.8191 18.8191 19.5596 19.5596 22.1964 22.1964 23.2888 23.2888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.3711 ( 655 PWs) bands (ev): -46.9302 -46.9302 -21.3209 -21.3209 -20.5459 -20.5459 -20.3753 -20.3753 2.1401 2.1401 11.3882 11.3882 12.9560 12.9560 13.2848 13.2848 18.0468 18.0468 18.4237 18.4237 19.1014 19.1014 21.1322 21.1322 22.6325 22.6325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9614 0.9614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.2598 ( 661 PWs) bands (ev): -46.9497 -46.9497 -21.2575 -21.2575 -20.4697 -20.4697 -20.3595 -20.3595 1.4527 1.4527 12.7636 12.7636 13.6428 13.6428 14.1168 14.1168 17.5112 17.5112 18.0741 18.0741 18.5188 18.5188 19.9066 19.9066 21.5035 21.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0225 0.0225 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.1485 ( 660 PWs) bands (ev): -46.9665 -46.9665 -21.2080 -21.2080 -20.3976 -20.3976 -20.3445 -20.3445 0.9228 0.9228 14.1443 14.1443 14.5356 14.5356 14.9932 14.9932 17.1533 17.1533 17.7530 17.7530 17.9086 17.9086 18.9257 18.9257 20.1436 20.1436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0742 ( 655 PWs) bands (ev): -46.9601 -46.9601 -21.2276 -21.2276 -20.4303 -20.4303 -20.3445 -20.3445 1.1318 1.1318 13.5904 13.5904 14.2974 14.2974 14.2998 14.2998 17.5477 17.5477 17.5490 17.5490 18.0438 18.0438 20.2328 20.2328 20.2348 20.2348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.0371 ( 662 PWs) bands (ev): -46.9614 -46.9614 -21.2217 -21.2217 -20.4154 -20.4154 -20.3542 -20.3542 1.0646 1.0646 13.4370 13.4370 14.6732 14.6732 14.8540 14.8540 16.8488 16.8488 17.8953 17.8953 18.2968 18.2968 19.1185 19.1185 20.4297 20.4297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.1485 ( 665 PWs) bands (ev): -46.9532 -46.9532 -21.2421 -21.2421 -20.4358 -20.4358 -20.3789 -20.3789 1.2610 1.2610 12.6728 12.6728 14.9555 14.9555 14.9843 14.9843 16.1618 16.1618 18.2535 18.2535 18.8180 18.8180 18.8466 18.8466 20.6933 20.6933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2598 ( 665 PWs) bands (ev): -46.9380 -46.9380 -21.2847 -21.2847 -20.4954 -20.4954 -20.3972 -20.3972 1.6754 1.6754 11.9132 11.9132 14.1931 14.1931 14.4785 14.4785 16.3484 16.3484 18.5008 18.5008 19.2095 19.2095 19.5989 19.5989 21.3865 21.3865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0793 0.0793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.3711 ( 666 PWs) bands (ev): -46.9207 -46.9207 -21.3374 -21.3374 -20.5612 -20.5612 -20.4148 -20.4148 2.2103 2.2103 11.2482 11.2482 13.1728 13.1728 13.7587 13.7587 16.9328 16.9328 18.9405 18.9405 19.5128 19.5128 20.5836 20.5836 22.1239 22.1239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099 0.4825 ( 666 PWs) bands (ev): -46.9067 -46.9067 -21.3822 -21.3822 -20.6106 -20.6106 -20.4297 -20.4297 2.7169 2.7169 10.6672 10.6672 12.5049 12.5049 13.1329 13.1329 17.6568 17.6568 19.1942 19.1942 19.7243 19.7243 21.6475 21.6475 22.4384 22.4384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.6309 ( 672 PWs) bands (ev): -46.9005 -46.9005 -21.4023 -21.4023 -20.6329 -20.6329 -20.4356 -20.4356 3.0047 3.0047 10.3016 10.3016 12.3110 12.3110 12.7258 12.7258 18.4042 18.4042 19.0991 19.0991 19.7141 19.7141 22.2116 22.2116 22.6242 22.6242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9905 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.5196 ( 671 PWs) bands (ev): -46.9042 -46.9042 -21.3906 -21.3906 -20.6241 -20.6241 -20.4290 -20.4290 2.9251 2.9251 10.3837 10.3837 12.4921 12.4921 12.5815 12.5815 18.7159 18.7159 18.8818 18.8818 19.5814 19.5814 21.5607 21.5607 23.2353 23.2353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.4082 ( 665 PWs) bands (ev): -46.9164 -46.9164 -21.3529 -21.3529 -20.5854 -20.5854 -20.4109 -20.4109 2.5129 2.5129 10.9422 10.9422 12.7059 12.7059 12.9415 12.9415 18.2114 18.2114 18.9143 18.9143 19.4305 19.4305 20.6872 20.6872 23.2363 23.2363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.2969 ( 652 PWs) bands (ev): -46.9334 -46.9334 -21.3034 -21.3034 -20.5274 -20.5274 -20.3856 -20.3856 1.9576 1.9576 11.8036 11.8036 13.0778 13.0778 13.5534 13.5534 17.7628 17.7628 18.8087 18.8087 18.9081 18.9081 19.9838 19.9838 22.5965 22.5965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.1856 ( 661 PWs) bands (ev): -46.9497 -46.9497 -21.2575 -21.2575 -20.4697 -20.4697 -20.3595 -20.3595 1.4527 1.4527 12.7636 12.7636 13.6428 13.6428 14.1168 14.1168 17.5112 17.5112 18.0741 18.0741 18.5188 18.5188 19.9066 19.9066 21.5035 21.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0225 0.0225 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.1113 ( 658 PWs) bands (ev): -46.9401 -46.9401 -21.2924 -21.2924 -20.5139 -20.5139 -20.3576 -20.3576 1.8236 1.8236 11.9535 11.9535 13.3846 13.3846 13.3847 13.3847 18.0886 18.0886 18.0897 18.0897 18.5926 18.5926 21.5963 21.5963 21.5994 21.5994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.0000 ( 657 PWs) bands (ev): -46.9430 -46.9430 -21.2777 -21.2777 -20.4946 -20.4946 -20.3674 -20.3674 1.6573 1.6573 12.2101 12.2101 13.5663 13.5663 13.9370 13.9370 17.3067 17.3067 18.2997 18.2997 18.7726 18.7726 20.4447 20.4447 21.6424 21.6424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 665 PWs) bands (ev): -46.9380 -46.9380 -21.2847 -21.2847 -20.4954 -20.4954 -20.3972 -20.3972 1.6754 1.6754 11.9132 11.9132 14.1931 14.1931 14.4785 14.4785 16.3484 16.3484 18.5008 18.5008 19.2094 19.2094 19.5989 19.5989 21.3865 21.3865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0793 0.0793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.2227 ( 653 PWs) bands (ev): -46.9267 -46.9267 -21.3127 -21.3127 -20.5263 -20.5263 -20.4248 -20.4248 1.8604 1.8604 11.5392 11.5392 14.6830 14.6830 14.7169 14.7169 15.5206 15.5206 18.5207 18.5207 19.5225 19.5225 19.5546 19.5546 21.3820 21.3820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0196 0.0196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.3340 ( 668 PWs) bands (ev): -46.9126 -46.9126 -21.3514 -21.3514 -20.5733 -20.5733 -20.4470 -20.4470 2.1583 2.1583 11.3059 11.3059 13.9294 13.9294 14.3746 14.3746 15.9175 15.9175 18.9135 18.9135 19.6870 19.6870 19.8586 19.8586 21.6836 21.6836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149 0.4454 ( 670 PWs) bands (ev): -46.9002 -46.9002 -21.3855 -21.3855 -20.6134 -20.6134 -20.4682 -20.4682 2.4925 2.4925 11.2230 11.2230 12.9452 12.9452 13.7808 13.7808 16.6767 16.6767 19.3256 19.3256 19.7451 19.7451 20.5093 20.5093 21.8479 21.8479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.6680 ( 673 PWs) bands (ev): -46.8935 -46.8935 -21.4028 -21.4028 -20.6371 -20.6371 -20.4805 -20.4805 2.7719 2.7719 11.1406 11.1406 12.2964 12.2964 13.2253 13.2253 17.5400 17.5400 19.2664 19.2664 19.7169 19.7169 21.5616 21.5616 21.6237 21.6237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.5567 ( 675 PWs) bands (ev): -46.8946 -46.8946 -21.3999 -21.3999 -20.6404 -20.6404 -20.4741 -20.4741 2.8989 2.8989 10.8972 10.8972 12.2289 12.2289 12.8377 12.8377 18.4143 18.4143 18.9443 18.9443 19.6602 19.6602 21.1010 21.1010 22.5747 22.5747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9803 0.9803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.4454 ( 672 PWs) bands (ev): -46.9032 -46.9032 -21.3811 -21.3811 -20.6213 -20.6213 -20.4483 -20.4483 2.8051 2.8051 10.7676 10.7676 12.5226 12.5226 12.6623 12.6623 18.5441 18.5441 19.0453 19.0453 19.5605 19.5605 20.6292 20.6292 23.2085 23.2085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.3340 ( 665 PWs) bands (ev): -46.9164 -46.9164 -21.3529 -21.3529 -20.5854 -20.5854 -20.4109 -20.4109 2.5129 2.5129 10.9422 10.9422 12.7059 12.7059 12.9415 12.9415 18.2114 18.2114 18.9143 18.9143 19.4305 19.4305 20.6872 20.6872 23.2363 23.2363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.2227 ( 655 PWs) bands (ev): -46.9302 -46.9302 -21.3209 -21.3209 -20.5459 -20.5459 -20.3753 -20.3753 2.1401 2.1401 11.3882 11.3882 12.9560 12.9560 13.2848 13.2848 18.0468 18.0468 18.4237 18.4237 19.1014 19.1014 21.1322 21.1322 22.6325 22.6325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9614 0.9614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.1485 ( 658 PWs) bands (ev): -46.9217 -46.9217 -21.3592 -21.3592 -20.5810 -20.5810 -20.3695 -20.3695 2.5755 2.5755 10.5522 10.5522 12.7460 12.7460 12.7471 12.7471 18.6326 18.6326 18.6350 18.6350 19.2391 19.2391 22.6958 22.6958 22.7003 22.7003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0371 ( 659 PWs) bands (ev): -46.9241 -46.9241 -21.3419 -21.3419 -20.5667 -20.5667 -20.3814 -20.3814 2.3578 2.3578 10.9825 10.9825 12.7955 12.7955 13.1678 13.1678 17.9047 17.9047 18.7740 18.7740 19.2817 19.2817 21.6835 21.6835 22.6131 22.6131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.0742 ( 666 PWs) bands (ev): -46.9207 -46.9207 -21.3374 -21.3374 -20.5612 -20.5612 -20.4148 -20.4148 2.2103 2.2103 11.2482 11.2482 13.1728 13.1728 13.7587 13.7587 16.9328 16.9328 18.9405 18.9405 19.5128 19.5128 20.5836 20.5836 22.1239 22.1239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.1856 ( 668 PWs) bands (ev): -46.9126 -46.9126 -21.3514 -21.3514 -20.5733 -20.5733 -20.4470 -20.4470 2.1583 2.1583 11.3059 11.3059 13.9294 13.9294 14.3746 14.3746 15.9175 15.9175 18.9135 18.9135 19.6870 19.6870 19.8586 19.8586 21.6836 21.6836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.2969 ( 664 PWs) bands (ev): -46.9023 -46.9023 -21.3773 -21.3773 -20.6023 -20.6023 -20.4670 -20.4670 2.2032 2.2032 11.3762 11.3762 14.6715 14.6715 14.7112 14.7112 14.9882 14.9882 18.7757 18.7757 19.7235 19.7235 19.7579 19.7579 21.4938 21.4938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.4082 ( 670 PWs) bands (ev): -46.8932 -46.8932 -21.4006 -21.4006 -20.6283 -20.6283 -20.4861 -20.4861 2.3345 2.3345 11.5340 11.5340 13.7881 13.7881 14.4417 14.4417 15.6977 15.6977 19.2149 19.2149 19.7154 19.7154 19.7666 19.7666 21.4151 21.4151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.7052 ( 670 PWs) bands (ev): -46.8880 -46.8880 -21.4109 -21.4109 -20.6413 -20.6413 -20.5039 -20.5039 2.5291 2.5291 11.7413 11.7413 12.7434 12.7434 13.8695 13.8695 16.5728 16.5728 19.4515 19.4515 19.7153 19.7153 20.3918 20.3918 21.2471 21.2471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.5938 ( 674 PWs) bands (ev): -46.8886 -46.8886 -21.4081 -21.4081 -20.6450 -20.6450 -20.5031 -20.5031 2.7414 2.7414 11.7193 11.7193 11.9912 11.9912 13.2873 13.2873 17.5160 17.5160 19.2252 19.2252 19.7413 19.7413 21.0385 21.0385 21.5342 21.5342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.4825 ( 675 PWs) bands (ev): -46.8946 -46.8946 -21.3999 -21.3999 -20.6404 -20.6404 -20.4741 -20.4741 2.8989 2.8989 10.8972 10.8972 12.2289 12.2289 12.8377 12.8377 18.4143 18.4143 18.9443 18.9443 19.6602 19.6602 21.1010 21.1010 22.5747 22.5747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9803 0.9803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.3711 ( 671 PWs) bands (ev): -46.9042 -46.9042 -21.3906 -21.3906 -20.6241 -20.6241 -20.4290 -20.4290 2.9251 2.9251 10.3837 10.3837 12.4921 12.4921 12.5815 12.5815 18.7159 18.7159 18.8818 18.8818 19.5814 19.5814 21.5607 21.5607 23.2353 23.2353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.2598 ( 661 PWs) bands (ev): -46.9142 -46.9142 -21.3776 -21.3776 -20.6014 -20.6014 -20.3880 -20.3880 2.7966 2.7966 10.2846 10.2846 12.5473 12.5473 12.6872 12.6872 18.6055 18.6055 18.8191 18.8191 19.5596 19.5596 22.1964 22.1964 23.2888 23.2888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.1856 ( 655 PWs) bands (ev): -46.9106 -46.9106 -21.4020 -21.4020 -20.6167 -20.6167 -20.3765 -20.3765 3.1146 3.1146 9.6881 9.6881 12.4191 12.4191 12.4209 12.4209 18.9837 18.9837 18.9876 18.9876 19.8030 19.8030 23.3300 23.3300 23.3357 23.3357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0742 ( 659 PWs) bands (ev): -46.9106 -46.9106 -21.3912 -21.3912 -20.6125 -20.6125 -20.3914 -20.3914 2.9495 2.9495 10.0476 10.0476 12.4151 12.4151 12.6568 12.6568 18.5270 18.5270 19.0604 19.0604 19.7093 19.7093 22.6967 22.6967 23.0372 23.0372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0124 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.0371 ( 666 PWs) bands (ev): -46.9067 -46.9067 -21.3822 -21.3822 -20.6106 -20.6106 -20.4297 -20.4297 2.7169 2.7169 10.6672 10.6672 12.5049 12.5049 13.1329 13.1329 17.6568 17.6568 19.1942 19.1942 19.7243 19.7243 21.6475 21.6475 22.4384 22.4384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 0.1485 ( 670 PWs) bands (ev): -46.9002 -46.9002 -21.3855 -21.3855 -20.6134 -20.6134 -20.4682 -20.4682 2.4925 2.4925 11.2230 11.2230 12.9452 12.9452 13.7808 13.7808 16.6767 16.6767 19.3256 19.3256 19.7451 19.7451 20.5093 20.5093 21.8479 21.8479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 0.2598 ( 670 PWs) bands (ev): -46.8932 -46.8932 -21.4006 -21.4006 -20.6283 -20.6283 -20.4861 -20.4861 2.3345 2.3345 11.5340 11.5340 13.7881 13.7881 14.4417 14.4417 15.6977 15.6977 19.2149 19.2149 19.7154 19.7154 19.7666 19.7666 21.4151 21.4151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 0.3711 ( 668 PWs) bands (ev): -46.8878 -46.8878 -21.4153 -21.4153 -20.6446 -20.6446 -20.4921 -20.4921 2.2818 2.2818 11.7181 11.7181 14.6929 14.6929 14.7541 14.7541 14.7979 14.7979 18.9317 18.9317 19.6552 19.6552 19.6900 19.6900 21.1837 21.1837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.7423 ( 666 PWs) bands (ev): -46.8859 -46.8859 -21.4185 -21.4185 -20.6480 -20.6480 -20.5009 -20.5009 2.3509 2.3509 11.8107 11.8107 13.7302 13.7302 14.4984 14.4984 15.6452 15.6452 19.3797 19.3797 19.6007 19.6007 19.6763 19.6763 21.1242 21.1242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.6309 ( 670 PWs) bands (ev): -46.8880 -46.8880 -21.4109 -21.4109 -20.6413 -20.6413 -20.5039 -20.5039 2.5291 2.5291 11.7413 11.7413 12.7434 12.7434 13.8695 13.8695 16.5728 16.5728 19.4515 19.4515 19.7153 19.7153 20.3918 20.3918 21.2471 21.2471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.5196 ( 673 PWs) bands (ev): -46.8935 -46.8935 -21.4028 -21.4028 -20.6371 -20.6371 -20.4805 -20.4805 2.7719 2.7719 11.1406 11.1406 12.2964 12.2964 13.2253 13.2253 17.5400 17.5400 19.2664 19.2664 19.7169 19.7169 21.5616 21.5616 21.6237 21.6237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.4082 ( 672 PWs) bands (ev): -46.9005 -46.9005 -21.4023 -21.4023 -20.6329 -20.6329 -20.4356 -20.4356 3.0047 3.0047 10.3016 10.3016 12.3110 12.3110 12.7258 12.7258 18.4042 18.4042 19.0991 19.0991 19.7141 19.7141 22.2116 22.2116 22.6242 22.6242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9905 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.2969 ( 665 PWs) bands (ev): -46.9069 -46.9069 -21.4052 -21.4052 -20.6246 -20.6246 -20.3939 -20.3939 3.1386 3.1386 9.7653 9.7653 12.3876 12.3876 12.4455 12.4455 18.9173 18.9173 18.9978 18.9978 19.8094 19.8094 22.8679 22.8679 23.3000 23.3000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1575-0.1113 ( 662 PWs) bands (ev): -46.9614 -46.9614 -21.2217 -21.2217 -20.4154 -20.4154 -20.3542 -20.3542 1.0646 1.0646 13.4370 13.4370 14.6732 14.6732 14.8540 14.8540 16.8488 16.8488 17.8953 17.8953 18.2968 18.2968 19.1185 19.1185 20.4297 20.4297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.0000 ( 660 PWs) bands (ev): -46.9665 -46.9665 -21.2080 -21.2080 -20.3976 -20.3976 -20.3445 -20.3445 0.9228 0.9228 14.1443 14.1443 14.5356 14.5356 14.9932 14.9932 17.1533 17.1533 17.7530 17.7530 17.9086 17.9086 18.9257 18.9257 20.1436 20.1436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.2227 ( 665 PWs) bands (ev): -46.9478 -46.9478 -21.2597 -21.2597 -20.4679 -20.4679 -20.3732 -20.3732 1.4612 1.4612 12.4967 12.4967 14.0643 14.0643 14.3162 14.3162 16.9476 16.9476 18.3582 18.3582 18.7823 18.7823 19.4406 19.4406 21.3667 21.3667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.1575 0.3340 ( 655 PWs) bands (ev): -46.9299 -46.9299 -21.3131 -21.3131 -20.5363 -20.5363 -20.3934 -20.3934 2.0263 2.0263 11.5716 11.5716 13.2259 13.2259 13.6079 13.6079 17.3833 17.3833 18.7339 18.7339 19.2203 19.2203 20.2879 20.2879 22.3541 22.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1575 0.4454 ( 663 PWs) bands (ev): -46.9135 -46.9135 -21.3657 -21.3657 -20.5946 -20.5946 -20.4112 -20.4112 2.6110 2.6110 10.7289 10.7289 12.6279 12.6279 13.0089 13.0089 17.9515 17.9515 19.0028 19.0028 19.5749 19.5749 21.3135 21.3135 22.9339 22.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1575-0.6680 ( 665 PWs) bands (ev): -46.9037 -46.9037 -21.3987 -21.3987 -20.6268 -20.6268 -20.4219 -20.4219 3.0030 3.0030 10.1870 10.1870 12.3770 12.3770 12.6448 12.6448 18.5405 18.5405 19.0384 19.0384 19.7131 19.7131 22.1787 22.1787 22.9571 22.9571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.1485 ( 657 PWs) bands (ev): -46.9430 -46.9430 -21.2777 -21.2777 -20.4946 -20.4946 -20.3674 -20.3674 1.6573 1.6573 12.2101 12.2101 13.5663 13.5663 13.9370 13.9370 17.3067 17.3067 18.2997 18.2997 18.7726 18.7726 20.4447 20.4447 21.6424 21.6424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624-0.0371 ( 661 PWs) bands (ev): -46.9497 -46.9497 -21.2575 -21.2575 -20.4697 -20.4697 -20.3595 -20.3595 1.4527 1.4527 12.7636 12.7636 13.6428 13.6428 14.1168 14.1168 17.5112 17.5112 18.0741 18.0741 18.5188 18.5188 19.9066 19.9066 21.5035 21.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0225 0.0225 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.0742 ( 665 PWs) bands (ev): -46.9478 -46.9478 -21.2597 -21.2597 -20.4679 -20.4679 -20.3732 -20.3732 1.4612 1.4612 12.4967 12.4967 14.0643 14.0643 14.3162 14.3162 16.9476 16.9476 18.3582 18.3582 18.7823 18.7823 19.4406 19.4406 21.3667 21.3667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624 0.1856 ( 665 PWs) bands (ev): -46.9380 -46.9380 -21.2847 -21.2847 -20.4954 -20.4954 -20.3972 -20.3972 1.6754 1.6754 11.9132 11.9132 14.1931 14.1931 14.4785 14.4785 16.3484 16.3484 18.5008 18.5008 19.2095 19.2095 19.5989 19.5989 21.3865 21.3865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0793 0.0793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.2969 ( 666 PWs) bands (ev): -46.9234 -46.9234 -21.3247 -21.3247 -20.5446 -20.5446 -20.4219 -20.4219 2.0378 2.0378 11.4322 11.4322 13.8730 13.8730 13.8995 13.8995 16.5407 16.5407 18.8611 18.8611 19.5025 19.5025 19.8652 19.8652 21.8760 21.8760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624 0.4082 ( 666 PWs) bands (ev): -46.9085 -46.9085 -21.3662 -21.3662 -20.5938 -20.5938 -20.4462 -20.4462 2.4504 2.4504 11.1076 11.1076 13.0116 13.0116 13.4455 13.4455 17.1149 17.1149 19.2011 19.2011 19.6700 19.6700 20.4327 20.4327 22.2906 22.2906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624-0.7052 ( 671 PWs) bands (ev): -46.8982 -46.8982 -21.3950 -21.3950 -20.6272 -20.6272 -20.4640 -20.4640 2.7883 2.7883 10.8809 10.8809 12.4285 12.4285 13.0341 13.0341 17.7986 17.7986 19.1923 19.1923 19.7098 19.7098 21.2925 21.2925 22.2716 22.2716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624-0.5938 ( 674 PWs) bands (ev): -46.8957 -46.8957 -21.4018 -21.4018 -20.6374 -20.6374 -20.4672 -20.4672 2.9271 2.9271 10.7330 10.7330 12.2996 12.2996 12.7779 12.7779 18.4929 18.4929 18.8534 18.8534 19.6722 19.6722 21.5495 21.5495 22.4041 22.4041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1337 0.1337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.4825 ( 667 PWs) bands (ev): -46.9018 -46.9018 -21.3856 -21.3856 -20.6218 -20.6218 -20.4530 -20.4530 2.8006 2.8006 10.7816 10.7816 12.5281 12.5281 12.7498 12.7498 18.2976 18.2976 19.0647 19.0647 19.6166 19.6166 20.8702 20.8702 22.9137 22.9137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624-0.3711 ( 660 PWs) bands (ev): -46.9146 -46.9146 -21.3527 -21.3527 -20.5840 -20.5840 -20.4255 -20.4255 2.4555 2.4555 11.0755 11.0755 12.8910 12.8910 13.0496 13.0496 17.7976 17.7976 19.1675 19.1675 19.4535 19.4535 20.3259 20.3259 22.9104 22.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624-0.2598 ( 655 PWs) bands (ev): -46.9299 -46.9299 -21.3131 -21.3131 -20.5363 -20.5363 -20.3934 -20.3934 2.0263 2.0263 11.5716 11.5716 13.2259 13.2259 13.6079 13.6079 17.3833 17.3833 18.7339 18.7339 19.2203 19.2203 20.2879 20.2879 22.3541 22.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674-0.1856 ( 659 PWs) bands (ev): -46.9241 -46.9241 -21.3419 -21.3419 -20.5667 -20.5667 -20.3814 -20.3814 2.3578 2.3578 10.9825 10.9825 12.7955 12.7955 13.1678 13.1678 17.9047 17.9047 18.7740 18.7740 19.2817 19.2817 21.6835 21.6835 22.6131 22.6131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674-0.0742 ( 655 PWs) bands (ev): -46.9302 -46.9302 -21.3209 -21.3209 -20.5459 -20.5459 -20.3753 -20.3753 2.1401 2.1401 11.3882 11.3882 12.9560 12.9560 13.2848 13.2848 18.0468 18.0468 18.4237 18.4237 19.1014 19.1014 21.1322 21.1322 22.6325 22.6325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9614 0.9614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.0371 ( 655 PWs) bands (ev): -46.9299 -46.9299 -21.3131 -21.3131 -20.5363 -20.5363 -20.3934 -20.3934 2.0263 2.0263 11.5716 11.5716 13.2259 13.2259 13.6079 13.6079 17.3833 17.3833 18.7339 18.7339 19.2203 19.2203 20.2879 20.2879 22.3541 22.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1485 ( 666 PWs) bands (ev): -46.9234 -46.9234 -21.3247 -21.3247 -20.5446 -20.5446 -20.4219 -20.4219 2.0378 2.0378 11.4322 11.4322 13.8730 13.8730 13.8995 13.8995 16.5407 16.5407 18.8611 18.8611 19.5025 19.5025 19.8652 19.8652 21.8760 21.8760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2598 ( 668 PWs) bands (ev): -46.9126 -46.9126 -21.3514 -21.3514 -20.5733 -20.5733 -20.4470 -20.4470 2.1583 2.1583 11.3059 11.3059 13.9294 13.9294 14.3746 14.3746 15.9175 15.9175 18.9135 18.9135 19.6870 19.6870 19.8586 19.8586 21.6836 21.6836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3711 ( 664 PWs) bands (ev): -46.9009 -46.9009 -21.3810 -21.3810 -20.6067 -20.6067 -20.4716 -20.4716 2.3510 2.3510 11.3323 11.3323 13.6383 13.6383 13.9143 13.9143 16.2712 16.2712 19.2207 19.2207 19.7281 19.7281 19.9174 19.9174 21.7355 21.7355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674-0.7423 ( 669 PWs) bands (ev): -46.8922 -46.8922 -21.4013 -21.4013 -20.6295 -20.6295 -20.4960 -20.4960 2.5690 2.5690 11.4838 11.4838 12.8350 12.8350 13.4816 13.4816 16.9778 16.9778 19.3770 19.3770 19.7121 19.7121 20.3724 20.3724 21.6426 21.6426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674-0.6309 ( 673 PWs) bands (ev): -46.8891 -46.8891 -21.4067 -21.4067 -20.6394 -20.6394 -20.5062 -20.5062 2.7569 2.7569 11.5626 11.5626 12.1796 12.1796 13.1091 13.1091 17.7558 17.7558 19.1307 19.1307 19.7049 19.7049 21.0458 21.0458 21.5515 21.5515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674-0.5196 ( 673 PWs) bands (ev): -46.8927 -46.8927 -21.3999 -21.3999 -20.6379 -20.6379 -20.4900 -20.4900 2.8510 2.8510 11.1448 11.1448 12.2524 12.2524 12.8253 12.8253 18.5433 18.5433 18.7375 18.7375 19.7120 19.7120 20.8098 20.8098 22.3443 22.3443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.4082 ( 667 PWs) bands (ev): -46.9018 -46.9018 -21.3856 -21.3856 -20.6218 -20.6218 -20.4530 -20.4530 2.8006 2.8006 10.7816 10.7816 12.5281 12.5281 12.7498 12.7498 18.2976 18.2976 19.0647 19.0647 19.6166 19.6166 20.8702 20.8702 22.9137 22.9137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674-0.2969 ( 663 PWs) bands (ev): -46.9135 -46.9135 -21.3657 -21.3657 -20.5946 -20.5946 -20.4112 -20.4112 2.6110 2.6110 10.7289 10.7289 12.6279 12.6279 13.0089 13.0089 17.9515 17.9515 19.0028 19.0028 19.5749 19.5749 21.3135 21.3135 22.9339 22.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.2227 ( 659 PWs) bands (ev): -46.9106 -46.9106 -21.3912 -21.3912 -20.6125 -20.6125 -20.3914 -20.3914 2.9495 2.9495 10.0476 10.0476 12.4151 12.4151 12.6568 12.6568 18.5270 18.5270 19.0604 19.0604 19.7093 19.7093 22.6967 22.6967 23.0372 23.0372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0124 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.1113 ( 661 PWs) bands (ev): -46.9142 -46.9142 -21.3776 -21.3776 -20.6014 -20.6014 -20.3880 -20.3880 2.7966 2.7966 10.2846 10.2846 12.5473 12.5473 12.6872 12.6872 18.6055 18.6055 18.8191 18.8191 19.5596 19.5596 22.1964 22.1964 23.2888 23.2888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.0000 ( 663 PWs) bands (ev): -46.9135 -46.9135 -21.3657 -21.3657 -20.5946 -20.5946 -20.4112 -20.4112 2.6110 2.6110 10.7289 10.7289 12.6279 12.6279 13.0089 13.0089 17.9515 17.9515 19.0028 19.0028 19.5749 19.5749 21.3135 21.3135 22.9339 22.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724 0.1113 ( 666 PWs) bands (ev): -46.9085 -46.9085 -21.3662 -21.3662 -20.5938 -20.5938 -20.4462 -20.4462 2.4504 2.4504 11.1076 11.1076 13.0116 13.0116 13.4455 13.4455 17.1149 17.1149 19.2011 19.2011 19.6700 19.6700 20.4327 20.4327 22.2906 22.2906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724 0.2227 ( 664 PWs) bands (ev): -46.9009 -46.9009 -21.3810 -21.3810 -20.6067 -20.6067 -20.4716 -20.4716 2.3510 2.3510 11.3323 11.3323 13.6383 13.6383 13.9143 13.9143 16.2712 16.2712 19.2207 19.2207 19.7281 19.7281 19.9173 19.9173 21.7355 21.7355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724 0.3340 ( 670 PWs) bands (ev): -46.8932 -46.8932 -21.4006 -21.4006 -20.6283 -20.6283 -20.4861 -20.4861 2.3345 2.3345 11.5340 11.5340 13.7881 13.7881 14.4417 14.4417 15.6977 15.6977 19.2149 19.2149 19.7154 19.7154 19.7666 19.7666 21.4151 21.4151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.7794 ( 670 PWs) bands (ev): -46.8876 -46.8876 -21.4128 -21.4128 -20.6408 -20.6408 -20.5029 -20.5029 2.4091 2.4091 11.7412 11.7412 13.5331 13.5331 13.9604 13.9604 16.1823 16.1823 19.4832 19.4832 19.6675 19.6675 19.7268 19.7268 21.2511 21.2511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.6680 ( 672 PWs) bands (ev): -46.8861 -46.8861 -21.4130 -21.4130 -20.6406 -20.6406 -20.5171 -20.5171 2.5629 2.5629 11.8974 11.8974 12.7005 12.7005 13.4997 13.4997 16.9477 16.9477 19.4120 19.4120 19.6811 19.6811 20.3263 20.3263 21.1844 21.1844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.5567 ( 673 PWs) bands (ev): -46.8891 -46.8891 -21.4067 -21.4067 -20.6394 -20.6394 -20.5062 -20.5062 2.7569 2.7569 11.5626 11.5626 12.1796 12.1796 13.1091 13.1091 17.7558 17.7558 19.1307 19.1307 19.7049 19.7049 21.0458 21.0458 21.5515 21.5515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.4454 ( 674 PWs) bands (ev): -46.8957 -46.8957 -21.4018 -21.4018 -20.6373 -20.6373 -20.4672 -20.4672 2.9271 2.9271 10.7330 10.7330 12.2996 12.2996 12.7779 12.7779 18.4929 18.4929 18.8534 18.8534 19.6722 19.6722 21.5495 21.5495 22.4041 22.4041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1337 0.1337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.3340 ( 665 PWs) bands (ev): -46.9037 -46.9037 -21.3987 -21.3987 -20.6268 -20.6268 -20.4219 -20.4219 3.0030 3.0030 10.1870 10.1870 12.3770 12.3770 12.6448 12.6448 18.5405 18.5405 19.0384 19.0384 19.7131 19.7131 22.1787 22.1787 22.9571 22.9571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.1485 ( 665 PWs) bands (ev): -46.9069 -46.9069 -21.4052 -21.4052 -20.6246 -20.6246 -20.3939 -20.3939 3.1386 3.1386 9.7653 9.7653 12.3876 12.3876 12.4455 12.4455 18.9173 18.9173 18.9978 18.9978 19.8094 19.8094 22.8679 22.8679 23.3000 23.3000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3711 ( 665 PWs) bands (ev): -46.9037 -46.9037 -21.3987 -21.3987 -20.6268 -20.6268 -20.4219 -20.4219 3.0030 3.0030 10.1870 10.1870 12.3770 12.3770 12.6448 12.6448 18.5405 18.5405 19.0384 19.0384 19.7131 19.7131 22.1787 22.1787 22.9571 22.9571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.4825 ( 671 PWs) bands (ev): -46.8982 -46.8982 -21.3950 -21.3950 -20.6272 -20.6272 -20.4640 -20.4640 2.7883 2.7883 10.8809 10.8809 12.4285 12.4285 13.0341 13.0341 17.7986 17.7986 19.1923 19.1923 19.7098 19.7098 21.2925 21.2925 22.2716 22.2716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.5938 ( 669 PWs) bands (ev): -46.8922 -46.8922 -21.4013 -21.4013 -20.6295 -20.6295 -20.4960 -20.4960 2.5690 2.5690 11.4838 11.4838 12.8350 12.8350 13.4816 13.4816 16.9778 16.9778 19.3770 19.3770 19.7121 19.7121 20.3724 20.3724 21.6426 21.6426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.7052 ( 670 PWs) bands (ev): -46.8876 -46.8876 -21.4128 -21.4128 -20.6408 -20.6408 -20.5029 -20.5029 2.4091 2.4091 11.7412 11.7412 13.5331 13.5331 13.9604 13.9604 16.1823 16.1823 19.4832 19.4832 19.6675 19.6675 19.7268 19.7268 21.2511 21.2511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774-0.4082 ( 666 PWs) bands (ev): -46.8859 -46.8859 -21.4185 -21.4185 -20.6480 -20.6480 -20.5009 -20.5009 2.3509 2.3509 11.8107 11.8107 13.7302 13.7302 14.4984 14.4984 15.6452 15.6452 19.3797 19.3797 19.6007 19.6007 19.6763 19.6763 21.1242 21.1242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.2227 ( 666 PWs) bands (ev): -46.9207 -46.9207 -21.3374 -21.3374 -20.5612 -20.5612 -20.4148 -20.4148 2.2103 2.2103 11.2482 11.2482 13.1728 13.1728 13.7587 13.7587 16.9328 16.9328 18.9405 18.9405 19.5128 19.5128 20.5836 20.5836 22.1239 22.1239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.1113 ( 655 PWs) bands (ev): -46.9299 -46.9299 -21.3131 -21.3131 -20.5363 -20.5363 -20.3934 -20.3934 2.0263 2.0263 11.5716 11.5716 13.2259 13.2259 13.6079 13.6079 17.3833 17.3833 18.7339 18.7339 19.2203 19.2203 20.2879 20.2879 22.3541 22.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.0000 ( 652 PWs) bands (ev): -46.9334 -46.9334 -21.3034 -21.3034 -20.5274 -20.5274 -20.3856 -20.3856 1.9576 1.9576 11.8036 11.8036 13.0778 13.0778 13.5534 13.5534 17.7628 17.7628 18.8087 18.8087 18.9081 18.9081 19.9838 19.9838 22.5965 22.5965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 ( 666 PWs) bands (ev): -46.9085 -46.9085 -21.3662 -21.3662 -20.5938 -20.5938 -20.4462 -20.4462 2.4504 2.4504 11.1076 11.1076 13.0116 13.0116 13.4455 13.4455 17.1149 17.1149 19.2011 19.2011 19.6700 19.6700 20.4327 20.4327 22.2906 22.2906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.7794 ( 662 PWs) bands (ev): -46.8973 -46.8973 -21.3900 -21.3900 -20.6206 -20.6206 -20.4806 -20.4806 2.6692 2.6692 11.1817 11.1817 12.7804 12.7804 12.9428 12.9428 17.6847 17.6847 19.2284 19.2284 19.7072 19.7072 20.4299 20.4299 22.2674 22.2674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.6680 ( 671 PWs) bands (ev): -46.8907 -46.8907 -21.4032 -21.4032 -20.6337 -20.6337 -20.5051 -20.5051 2.7981 2.7981 11.3643 11.3643 12.3506 12.3506 12.8244 12.8244 18.2791 18.2791 18.8443 18.8443 19.6932 19.6932 20.8811 20.8811 21.8755 21.8755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.2598 ( 666 PWs) bands (ev): -46.9067 -46.9067 -21.3822 -21.3822 -20.6106 -20.6106 -20.4297 -20.4297 2.7169 2.7169 10.6672 10.6672 12.5049 12.5049 13.1329 13.1329 17.6568 17.6568 19.1942 19.1942 19.7243 19.7243 21.6475 21.6475 22.4384 22.4384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.1485 ( 663 PWs) bands (ev): -46.9135 -46.9135 -21.3657 -21.3657 -20.5946 -20.5946 -20.4112 -20.4112 2.6110 2.6110 10.7289 10.7289 12.6279 12.6279 13.0089 13.0089 17.9515 17.9515 19.0028 19.0028 19.5749 19.5749 21.3135 21.3135 22.9339 22.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.0371 ( 665 PWs) bands (ev): -46.9164 -46.9164 -21.3529 -21.3529 -20.5854 -20.5854 -20.4109 -20.4109 2.5129 2.5129 10.9422 10.9422 12.7059 12.7059 12.9415 12.9415 18.2114 18.2114 18.9143 18.9143 19.4305 19.4305 20.6872 20.6872 23.2363 23.2363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.0742 ( 660 PWs) bands (ev): -46.9146 -46.9146 -21.3527 -21.3527 -20.5840 -20.5840 -20.4255 -20.4255 2.4555 2.4555 11.0755 11.0755 12.8910 12.8910 13.0496 13.0496 17.7976 17.7976 19.1675 19.1675 19.4535 19.4535 20.3259 20.3259 22.9104 22.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.1856 ( 666 PWs) bands (ev): -46.9085 -46.9085 -21.3662 -21.3662 -20.5938 -20.5938 -20.4462 -20.4462 2.4504 2.4504 11.1076 11.1076 13.0116 13.0116 13.4455 13.4455 17.1149 17.1149 19.2011 19.2011 19.6700 19.6700 20.4327 20.4327 22.2906 22.2906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.2969 ( 670 PWs) bands (ev): -46.9002 -46.9002 -21.3855 -21.3855 -20.6134 -20.6134 -20.4682 -20.4682 2.4925 2.4925 11.2230 11.2230 12.9452 12.9452 13.7808 13.7808 16.6767 16.6767 19.3256 19.3256 19.7451 19.7451 20.5093 20.5093 21.8479 21.8479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.8165 ( 669 PWs) bands (ev): -46.8922 -46.8922 -21.4013 -21.4013 -20.6295 -20.6295 -20.4960 -20.4960 2.5690 2.5690 11.4838 11.4838 12.8350 12.8350 13.4816 13.4816 16.9778 16.9778 19.3770 19.3770 19.7121 19.7121 20.3724 20.3724 21.6426 21.6426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.7052 ( 674 PWs) bands (ev): -46.8871 -46.8871 -21.4085 -21.4085 -20.6317 -20.6317 -20.5255 -20.5255 2.6622 2.6622 11.8236 11.8236 12.6734 12.6734 12.8722 12.8722 17.6530 17.6530 19.1936 19.1936 19.6713 19.6713 20.4276 20.4276 21.4051 21.4051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.5938 ( 677 PWs) bands (ev): -46.8866 -46.8866 -21.4081 -21.4081 -20.6302 -20.6302 -20.5333 -20.5333 2.7482 2.7482 12.0167 12.0167 12.1525 12.1525 12.7442 12.7442 18.2908 18.2908 18.8097 18.8097 19.6728 19.6728 20.6866 20.6866 21.3856 21.3856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.4825 ( 671 PWs) bands (ev): -46.8907 -46.8907 -21.4032 -21.4032 -20.6337 -20.6337 -20.5051 -20.5051 2.7981 2.7981 11.3643 11.3643 12.3506 12.3506 12.8244 12.8244 18.2791 18.2791 18.8443 18.8443 19.6932 19.6932 20.8811 20.8811 21.8755 21.8755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.3711 ( 671 PWs) bands (ev): -46.8982 -46.8982 -21.3950 -21.3950 -20.6272 -20.6272 -20.4640 -20.4640 2.7883 2.7883 10.8809 10.8809 12.4285 12.4285 13.0341 13.0341 17.7986 17.7986 19.1923 19.1923 19.7098 19.7098 21.2925 21.2925 22.2716 22.2716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.1113 ( 672 PWs) bands (ev): -46.9005 -46.9005 -21.4023 -21.4023 -20.6329 -20.6329 -20.4356 -20.4356 3.0047 3.0047 10.3016 10.3016 12.3110 12.3110 12.7258 12.7258 18.4042 18.4042 19.0991 19.0991 19.7141 19.7141 22.2116 22.2116 22.6242 22.6242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9905 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.2227 ( 665 PWs) bands (ev): -46.9037 -46.9037 -21.3987 -21.3987 -20.6268 -20.6268 -20.4219 -20.4219 3.0030 3.0030 10.1870 10.1870 12.3770 12.3770 12.6448 12.6448 18.5405 18.5405 19.0384 19.0384 19.7131 19.7131 22.1787 22.1787 22.9571 22.9571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.3340 ( 671 PWs) bands (ev): -46.9042 -46.9042 -21.3906 -21.3906 -20.6241 -20.6241 -20.4290 -20.4290 2.9251 2.9251 10.3837 10.3837 12.4921 12.4921 12.5815 12.5815 18.7159 18.7159 18.8818 18.8818 19.5814 19.5814 21.5607 21.5607 23.2353 23.2353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.6298 0.4454 ( 667 PWs) bands (ev): -46.9018 -46.9018 -21.3856 -21.3856 -20.6218 -20.6218 -20.4530 -20.4530 2.8006 2.8006 10.7816 10.7816 12.5281 12.5281 12.7498 12.7498 18.2976 18.2976 19.0647 19.0647 19.6166 19.6166 20.8702 20.8702 22.9137 22.9137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.5567 ( 662 PWs) bands (ev): -46.8973 -46.8973 -21.3900 -21.3900 -20.6206 -20.6206 -20.4806 -20.4806 2.6692 2.6692 11.1817 11.1817 12.7804 12.7804 12.9428 12.9428 17.6847 17.6847 19.2284 19.2284 19.7072 19.7072 20.4299 20.4299 22.2674 22.2674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.6680 ( 669 PWs) bands (ev): -46.8922 -46.8922 -21.4013 -21.4013 -20.6295 -20.6295 -20.4960 -20.4960 2.5690 2.5690 11.4838 11.4838 12.8350 12.8350 13.4816 13.4816 16.9778 16.9778 19.3770 19.3770 19.7121 19.7121 20.3724 20.3724 21.6426 21.6426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.4454 ( 670 PWs) bands (ev): -46.8880 -46.8880 -21.4109 -21.4109 -20.6413 -20.6413 -20.5039 -20.5039 2.5291 2.5291 11.7413 11.7413 12.7434 12.7434 13.8695 13.8695 16.5728 16.5728 19.4515 19.4515 19.7153 19.7153 20.3918 20.3918 21.2471 21.2471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.3340 ( 672 PWs) bands (ev): -46.8861 -46.8861 -21.4130 -21.4130 -20.6406 -20.6406 -20.5171 -20.5171 2.5629 2.5629 11.8974 11.8974 12.7005 12.7005 13.4997 13.4997 16.9477 16.9477 19.4120 19.4120 19.6811 19.6811 20.3263 20.3263 21.1844 21.1844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.2227 ( 674 PWs) bands (ev): -46.8871 -46.8871 -21.4085 -21.4085 -20.6317 -20.6317 -20.5255 -20.5255 2.6622 2.6622 11.8236 11.8236 12.6734 12.6734 12.8722 12.8722 17.6530 17.6530 19.1936 19.1936 19.6713 19.6713 20.4276 20.4276 21.4051 21.4051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.1113 ( 671 PWs) bands (ev): -46.8907 -46.8907 -21.4032 -21.4032 -20.6337 -20.6337 -20.5051 -20.5051 2.7981 2.7981 11.3643 11.3643 12.3506 12.3506 12.8244 12.8244 18.2791 18.2791 18.8443 18.8443 19.6932 19.6932 20.8811 20.8811 21.8755 21.8755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.0000 ( 674 PWs) bands (ev): -46.8957 -46.8957 -21.4018 -21.4018 -20.6373 -20.6373 -20.4672 -20.4672 2.9271 2.9271 10.7330 10.7330 12.2996 12.2996 12.7779 12.7779 18.4929 18.4929 18.8534 18.8534 19.6722 19.6722 21.5495 21.5495 22.4041 22.4041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1337 0.1337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.0742 ( 673 PWs) bands (ev): -46.8935 -46.8935 -21.4028 -21.4028 -20.6371 -20.6371 -20.4805 -20.4805 2.7719 2.7719 11.1406 11.1406 12.2964 12.2964 13.2253 13.2253 17.5400 17.5400 19.2664 19.2664 19.7169 19.7169 21.5616 21.5616 21.6237 21.6237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.1856 ( 671 PWs) bands (ev): -46.8982 -46.8982 -21.3950 -21.3950 -20.6272 -20.6272 -20.4640 -20.4640 2.7883 2.7883 10.8809 10.8809 12.4285 12.4285 13.0341 13.0341 17.7986 17.7986 19.1923 19.1923 19.7098 19.7098 21.2925 21.2925 22.2716 22.2716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.2969 ( 667 PWs) bands (ev): -46.9018 -46.9018 -21.3856 -21.3856 -20.6218 -20.6218 -20.4530 -20.4530 2.8006 2.8006 10.7816 10.7816 12.5281 12.5281 12.7498 12.7498 18.2976 18.2976 19.0647 19.0647 19.6166 19.6166 20.8702 20.8702 22.9137 22.9137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.4082 ( 672 PWs) bands (ev): -46.9032 -46.9032 -21.3811 -21.3811 -20.6213 -20.6213 -20.4483 -20.4483 2.8051 2.8051 10.7676 10.7676 12.5226 12.5226 12.6623 12.6623 18.5441 18.5441 19.0453 19.0453 19.5605 19.5605 20.6292 20.6292 23.2085 23.2085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823-0.3711 ( 673 PWs) bands (ev): -46.8891 -46.8891 -21.4067 -21.4067 -20.6394 -20.6394 -20.5062 -20.5062 2.7569 2.7569 11.5626 11.5626 12.1796 12.1796 13.1091 13.1091 17.7558 17.7558 19.1307 19.1307 19.7049 19.7049 21.0458 21.0458 21.5515 21.5515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823-0.2598 ( 677 PWs) bands (ev): -46.8866 -46.8866 -21.4081 -21.4081 -20.6302 -20.6302 -20.5333 -20.5333 2.7482 2.7482 12.0167 12.0167 12.1525 12.1525 12.7442 12.7442 18.2908 18.2908 18.8097 18.8097 19.6728 19.6728 20.6866 20.6866 21.3856 21.3856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774 0.0371 ( 675 PWs) bands (ev): -46.8946 -46.8946 -21.3999 -21.3999 -20.6404 -20.6404 -20.4741 -20.4741 2.8989 2.8989 10.8972 10.8972 12.2289 12.2289 12.8377 12.8377 18.4143 18.4143 18.9443 18.9443 19.6602 19.6602 21.1010 21.1010 22.5747 22.5747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9803 0.9803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774 0.1485 ( 674 PWs) bands (ev): -46.8957 -46.8957 -21.4018 -21.4018 -20.6373 -20.6373 -20.4672 -20.4672 2.9271 2.9271 10.7330 10.7330 12.2996 12.2996 12.7779 12.7779 18.4929 18.4929 18.8534 18.8534 19.6722 19.6722 21.5495 21.5495 22.4041 22.4041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1337 0.1337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774 0.4825 ( 673 PWs) bands (ev): -46.8927 -46.8927 -21.3999 -21.3999 -20.6379 -20.6379 -20.4900 -20.4900 2.8510 2.8510 11.1448 11.1448 12.2524 12.2524 12.8253 12.8253 18.5433 18.5433 18.7375 18.7375 19.7120 19.7120 20.8098 20.8098 22.3443 22.3443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774 0.5938 ( 671 PWs) bands (ev): -46.8907 -46.8907 -21.4032 -21.4032 -20.6337 -20.6337 -20.5051 -20.5051 2.7981 2.7981 11.3643 11.3643 12.3506 12.3506 12.8244 12.8244 18.2791 18.2791 18.8443 18.8443 19.6932 19.6932 20.8811 20.8811 21.8755 21.8755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774-0.5196 ( 673 PWs) bands (ev): -46.8891 -46.8891 -21.4067 -21.4067 -20.6394 -20.6394 -20.5062 -20.5062 2.7569 2.7569 11.5626 11.5626 12.1796 12.1796 13.1091 13.1091 17.7558 17.7558 19.1307 19.1307 19.7049 19.7049 21.0458 21.0458 21.5515 21.5515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774-0.4082 ( 674 PWs) bands (ev): -46.8886 -46.8886 -21.4081 -21.4081 -20.6450 -20.6450 -20.5031 -20.5031 2.7414 2.7414 11.7193 11.7193 11.9912 11.9912 13.2873 13.2873 17.5160 17.5160 19.2252 19.2252 19.7413 19.7413 21.0385 21.0385 21.5342 21.5342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 18.4675 ev ! total energy = -166.14064173 Ry Harris-Foulkes estimate = -166.14064173 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -37.83977324 Ry hartree contribution = 30.05544741 Ry xc contribution = -26.17366047 Ry ewald contribution = -132.18259498 Ry smearing contrib. (-TS) = -0.00006045 Ry convergence has been achieved in 10 iterations Writing output data file VN.save init_run : 0.99s CPU 1.09s WALL ( 1 calls) electrons : 29.72s CPU 31.13s WALL ( 1 calls) Called by init_run: wfcinit : 0.81s CPU 0.86s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 24.80s CPU 26.12s WALL ( 10 calls) sum_band : 4.62s CPU 4.69s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.03s WALL ( 11 calls) newd : 0.23s CPU 0.23s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.05s WALL ( 3066 calls) cegterg : 24.27s CPU 25.29s WALL ( 1460 calls) Called by sum_band: sum_band:bec : 1.50s CPU 1.56s WALL ( 1460 calls) addusdens : 0.14s CPU 0.13s WALL ( 10 calls) Called by *egterg: h_psi : 12.86s CPU 13.46s WALL ( 5084 calls) s_psi : 0.44s CPU 0.48s WALL ( 5084 calls) g_psi : 0.01s CPU 0.02s WALL ( 3478 calls) cdiaghg : 10.03s CPU 10.26s WALL ( 4938 calls) cegterg:over : 0.53s CPU 0.61s WALL ( 3478 calls) cegterg:upda : 0.34s CPU 0.41s WALL ( 3478 calls) cegterg:last : 0.20s CPU 0.22s WALL ( 1460 calls) cdiaghg:chol : 0.54s CPU 0.55s WALL ( 4938 calls) cdiaghg:inve : 0.14s CPU 0.12s WALL ( 4938 calls) cdiaghg:para : 0.72s CPU 0.75s WALL ( 9876 calls) Called by h_psi: h_psi:vloc : 11.79s CPU 12.28s WALL ( 5084 calls) h_psi:vnl : 1.04s CPU 1.16s WALL ( 5084 calls) add_vuspsi : 0.60s CPU 0.63s WALL ( 5084 calls) General routines calbec : 0.57s CPU 0.68s WALL ( 6544 calls) fft : 0.07s CPU 0.07s WALL ( 325 calls) ffts : 0.00s CPU 0.00s WALL ( 84 calls) fftw : 13.11s CPU 13.44s WALL ( 455428 calls) interpolate : 0.02s CPU 0.02s WALL ( 84 calls) Parallel routines fft_scatter : 7.40s CPU 7.73s WALL ( 455837 calls) PWSCF : 33.79s CPU 38.49s WALL This run was terminated on: 20:56:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=