Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:42:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 18 5 305 296 50 Max 19 19 6 309 302 55 Sum 649 649 199 11017 10777 1893 bravais-lattice index = 14 lattice parameter (alat) = 5.3850 a.u. unit-cell volume = 110.4210 (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 = 80.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.385039 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 Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 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: 11017 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 10777 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 82, 26) NL pseudopotentials 0.03 Mb ( 41, 48) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 307) G-vector shells 0.00 Mb ( 119) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 82, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.12 Mb ( 1024, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 17.99854, renormalised to 18.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 1.9 secs per-process dynamical memory: 16.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 5.3 secs total energy = -181.85457304 Ry Harris-Foulkes estimate = -184.35863698 Ry estimated scf accuracy < 3.05457583 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 9.7 secs total energy = -180.79241754 Ry Harris-Foulkes estimate = -187.20550066 Ry estimated scf accuracy < 19.91201870 Ry iteration # 3 ecut= 80.00 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 13.3 secs total energy = -183.70457444 Ry Harris-Foulkes estimate = -183.73539171 Ry estimated scf accuracy < 0.12443237 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-04, avg # of iterations = 1.0 total cpu time spent up to now is 15.7 secs total energy = -183.68448377 Ry Harris-Foulkes estimate = -183.70872434 Ry estimated scf accuracy < 0.05039769 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 2.0 total cpu time spent up to now is 18.8 secs total energy = -183.69370189 Ry Harris-Foulkes estimate = -183.69390437 Ry estimated scf accuracy < 0.00045476 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-06, avg # of iterations = 2.2 total cpu time spent up to now is 22.5 secs total energy = -183.69377248 Ry Harris-Foulkes estimate = -183.69401741 Ry estimated scf accuracy < 0.00060168 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-06, avg # of iterations = 1.9 total cpu time spent up to now is 25.4 secs total energy = -183.69388600 Ry Harris-Foulkes estimate = -183.69391558 Ry estimated scf accuracy < 0.00009765 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-07, avg # of iterations = 1.6 total cpu time spent up to now is 28.1 secs total energy = -183.69390144 Ry Harris-Foulkes estimate = -183.69390297 Ry estimated scf accuracy < 0.00000395 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 2.0 total cpu time spent up to now is 31.1 secs total energy = -183.69390210 Ry Harris-Foulkes estimate = -183.69390210 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-11, avg # of iterations = 2.5 total cpu time spent up to now is 34.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -52.8005 -52.8005 -24.7016 -24.7016 -23.7172 -23.7172 -23.7172 -23.7172 4.1069 4.1069 17.3876 17.3876 17.3876 17.3876 17.4334 17.4334 18.3530 18.3530 18.3530 18.3530 20.1322 20.1322 20.1667 20.1667 20.1667 20.1667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1113 ( 1345 PWs) bands (ev): -52.7908 -52.7908 -24.7130 -24.7130 -23.7384 -23.7384 -23.7200 -23.7200 4.3217 4.3217 16.9167 16.9167 17.1864 17.1864 17.2342 17.2342 17.8404 17.8404 17.8700 17.8700 20.2110 20.2110 21.1261 21.1261 21.1358 21.1358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2227 ( 1336 PWs) bands (ev): -52.7768 -52.7768 -24.7468 -24.7468 -23.7965 -23.7965 -23.7282 -23.7282 4.9427 4.9427 15.6709 15.6709 16.1533 16.1533 16.1766 16.1766 18.0955 18.0955 18.1071 18.1071 20.3293 20.3293 22.6926 22.6926 22.6933 22.6933 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 0.0000 0.3340 ( 1344 PWs) bands (ev): -52.7631 -52.7631 -24.7954 -24.7954 -23.8680 -23.8680 -23.7404 -23.7404 5.9054 5.9054 14.1000 14.1000 15.1801 15.1801 15.1975 15.1975 18.6177 18.6177 18.6250 18.6250 20.5275 20.5275 24.1906 24.1906 24.1966 24.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4454 ( 1341 PWs) bands (ev): -52.7469 -52.7469 -24.8432 -24.8432 -23.9279 -23.9279 -23.7513 -23.7513 7.1005 7.1005 12.4794 12.4794 14.4954 14.4954 14.5110 14.5110 19.1654 19.1654 19.1705 19.1705 20.8306 20.8306 25.4084 25.4084 25.4205 25.4205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5567 ( 1335 PWs) bands (ev): -52.7359 -52.7359 -24.8733 -24.8733 -23.9612 -23.9612 -23.7572 -23.7572 8.2558 8.2558 11.1111 11.1111 14.1476 14.1476 14.1627 14.1627 19.5285 19.5285 19.5321 19.5321 21.0907 21.0907 26.1293 26.1293 26.1459 26.1459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1345 PWs) bands (ev): -52.7908 -52.7908 -24.7130 -24.7130 -23.7384 -23.7384 -23.7200 -23.7200 4.3217 4.3217 16.9167 16.9167 17.1864 17.1864 17.2342 17.2342 17.8404 17.8404 17.8700 17.8700 20.2110 20.2110 21.1261 21.1261 21.1358 21.1358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0742 ( 1343 PWs) bands (ev): -52.7889 -52.7889 -24.7168 -24.7168 -23.7395 -23.7395 -23.7275 -23.7275 4.3898 4.3898 16.7316 16.7316 17.1924 17.1924 17.2075 17.2075 17.2444 17.2444 18.4287 18.4287 20.5011 20.5011 20.5272 20.5272 21.6813 21.6813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1856 ( 1341 PWs) bands (ev): -52.7793 -52.7793 -24.7430 -24.7430 -23.7843 -23.7843 -23.7363 -23.7363 4.8642 4.8642 15.5685 15.5685 16.3673 16.3673 16.7197 16.7197 17.5525 17.5525 18.4306 18.4306 20.6428 20.6428 21.4639 21.4639 22.9456 22.9456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2969 ( 1340 PWs) bands (ev): -52.7645 -52.7645 -24.7858 -24.7858 -23.8507 -23.8507 -23.7480 -23.7480 5.6924 5.6924 14.3312 14.3312 15.3238 15.3238 15.7948 15.7948 18.0531 18.0531 18.8040 18.8040 20.6887 20.6887 22.8238 22.8238 24.3520 24.3520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1337 PWs) bands (ev): -52.7478 -52.7478 -24.8328 -24.8328 -23.9136 -23.9136 -23.7606 -23.7606 6.7768 6.7768 12.9566 12.9566 14.5420 14.5420 14.9731 14.9731 18.6491 18.6491 19.2838 19.2838 20.8301 20.8301 24.1306 24.1306 25.4137 25.4137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5578 0.5578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.5196 ( 1338 PWs) bands (ev): -52.7368 -52.7368 -24.8684 -24.8684 -23.9557 -23.9557 -23.7695 -23.7695 7.9184 7.9184 11.6218 11.6218 14.1446 14.1446 14.4242 14.4242 19.2150 19.2150 19.5851 19.5851 20.9974 20.9974 25.2412 25.2412 25.7870 25.7870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.5938 ( 1343 PWs) bands (ev): -52.7352 -52.7352 -24.8785 -24.8785 -23.9671 -23.9671 -23.7720 -23.7720 8.4142 8.4142 11.0727 11.0727 14.1118 14.1118 14.1999 14.1999 19.5243 19.5243 19.5424 19.5424 21.0491 21.0491 25.5002 25.5002 25.9777 25.9777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1339 PWs) bands (ev): -52.7401 -52.7401 -24.8586 -24.8586 -23.9450 -23.9450 -23.7668 -23.7668 7.5745 7.5745 12.0212 12.0212 14.3136 14.3136 14.4131 14.4131 19.1358 19.1358 19.4998 19.4998 20.9548 20.9548 24.7160 24.7160 26.0616 26.0616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.3711 ( 1342 PWs) bands (ev): -52.7544 -52.7544 -24.8176 -24.8176 -23.8949 -23.8949 -23.7557 -23.7557 6.4113 6.4113 13.4718 13.4718 14.7580 14.7580 15.0012 15.0012 18.5666 18.5666 19.1560 19.1560 20.8024 20.8024 23.5673 23.5673 25.3720 25.3720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.2598 ( 1347 PWs) bands (ev): -52.7717 -52.7717 -24.7706 -24.7706 -23.8295 -23.8295 -23.7418 -23.7418 5.3917 5.3917 14.9734 14.9734 15.5067 15.5067 15.7748 15.7748 18.0148 18.0148 18.7065 18.7065 20.7449 20.7449 22.2282 22.2282 24.1159 24.1159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.1485 ( 1343 PWs) bands (ev): -52.7836 -52.7836 -24.7322 -24.7322 -23.7695 -23.7695 -23.7286 -23.7286 4.6681 4.6681 16.3181 16.3181 16.4901 16.4901 16.5324 16.5324 17.6327 17.6327 18.3171 18.3171 20.7479 20.7479 21.0380 21.0380 22.5972 22.5972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.0742 ( 1336 PWs) bands (ev): -52.7768 -52.7768 -24.7468 -24.7468 -23.7965 -23.7965 -23.7282 -23.7282 4.9427 4.9427 15.6709 15.6709 16.1533 16.1533 16.1766 16.1766 18.0955 18.0955 18.1071 18.1071 20.3293 20.3293 22.6926 22.6926 22.6933 22.6933 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 0.0371 ( 1341 PWs) bands (ev): -52.7793 -52.7793 -24.7430 -24.7430 -23.7843 -23.7843 -23.7363 -23.7363 4.8642 4.8642 15.5685 15.5685 16.3673 16.3673 16.7197 16.7197 17.5525 17.5525 18.4306 18.4306 20.6428 20.6428 21.4639 21.4639 22.9456 22.9456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1485 ( 1335 PWs) bands (ev): -52.7712 -52.7712 -24.7598 -24.7598 -23.8009 -23.8009 -23.7566 -23.7566 5.1609 5.1609 14.7605 14.7605 16.6800 16.6800 16.9486 16.9486 16.9812 16.9812 18.6254 18.6254 21.0856 21.0856 21.1187 21.1187 23.3384 23.3384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1337 PWs) bands (ev): -52.7597 -52.7597 -24.7937 -24.7937 -23.8512 -23.8512 -23.7725 -23.7725 5.7891 5.7891 13.9211 13.9211 15.8167 15.8167 16.5027 16.5027 17.3873 17.3873 18.9120 18.9120 21.1079 21.1079 21.7070 21.7070 24.1993 24.1993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3711 ( 1333 PWs) bands (ev): -52.7441 -52.7441 -24.8339 -24.8339 -23.9074 -23.9074 -23.7881 -23.7881 6.6572 6.6572 13.1289 13.1289 14.8578 14.8578 15.6989 15.6989 17.9969 17.9969 19.3963 19.3963 20.9782 20.9782 22.6740 22.6740 24.9466 24.9466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.4825 ( 1334 PWs) bands (ev): -52.7326 -52.7326 -24.8676 -24.8676 -23.9508 -23.9508 -23.8011 -23.8011 7.5975 7.5975 12.3025 12.3025 14.2080 14.2080 15.0017 15.0017 18.6764 18.6764 19.6894 19.6894 20.8964 20.8964 23.7834 23.7834 25.0375 25.0375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1336 PWs) bands (ev): -52.7279 -52.7279 -24.8827 -24.8827 -23.9701 -23.9701 -23.8066 -23.8066 8.2428 8.2428 11.6716 11.6716 14.0104 14.0104 14.5536 14.5536 19.3052 19.3052 19.6115 19.6115 20.8775 20.8775 24.5523 24.5523 24.9051 24.9051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2081 0.2081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.5196 ( 1338 PWs) bands (ev): -52.7317 -52.7317 -24.8739 -24.8739 -23.9611 -23.9611 -23.8015 -23.8015 8.0044 8.0044 11.9005 11.9005 14.1555 14.1555 14.3948 14.3948 19.2262 19.2262 19.6957 19.6957 20.9774 20.9774 23.7266 23.7266 25.7465 25.7465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9887 0.9887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.4082 ( 1337 PWs) bands (ev): -52.7418 -52.7418 -24.8449 -24.8449 -23.9264 -23.9264 -23.7862 -23.7862 7.1157 7.1157 12.8462 12.8462 14.5259 14.5259 14.5481 14.5481 18.7115 18.7115 19.7016 19.7016 21.2092 21.2092 22.7507 22.7507 25.9403 25.9403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1342 PWs) bands (ev): -52.7572 -52.7572 -24.8066 -24.8066 -23.8774 -23.8774 -23.7640 -23.7640 6.1566 6.1566 13.9732 13.9732 14.9214 14.9214 15.1121 15.1121 18.2630 18.2630 19.3214 19.3214 21.4197 21.4197 21.9170 21.9170 25.3221 25.3221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0741 0.0741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.1856 ( 1347 PWs) bands (ev): -52.7717 -52.7717 -24.7706 -24.7706 -23.8295 -23.8295 -23.7418 -23.7418 5.3917 5.3917 14.9734 14.9734 15.5067 15.5067 15.7748 15.7748 18.0148 18.0148 18.7065 18.7065 20.7449 20.7449 22.2282 22.2282 24.1159 24.1159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1344 PWs) bands (ev): -52.7631 -52.7631 -24.7954 -24.7954 -23.8680 -23.8680 -23.7404 -23.7404 5.9054 5.9054 14.1000 14.1000 15.1801 15.1801 15.1975 15.1975 18.6177 18.6177 18.6250 18.6250 20.5275 20.5275 24.1906 24.1906 24.1966 24.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.0000 ( 1340 PWs) bands (ev): -52.7645 -52.7645 -24.7858 -24.7858 -23.8507 -23.8507 -23.7480 -23.7480 5.6924 5.6924 14.3312 14.3312 15.3238 15.3238 15.7948 15.7948 18.0531 18.0531 18.8040 18.8040 20.6887 20.6887 22.8238 22.8238 24.3520 24.3520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1337 PWs) bands (ev): -52.7597 -52.7597 -24.7937 -24.7937 -23.8512 -23.8512 -23.7725 -23.7725 5.7891 5.7891 13.9211 13.9211 15.8167 15.8167 16.5027 16.5027 17.3873 17.3873 18.9120 18.9120 21.1079 21.1079 21.7070 21.7070 24.1993 24.1993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2227 ( 1331 PWs) bands (ev): -52.7487 -52.7487 -24.8171 -24.8171 -23.8779 -23.8779 -23.7954 -23.7954 6.1588 6.1588 13.4288 13.4288 16.0511 16.0511 16.9544 16.9544 16.9914 16.9914 18.8923 18.8923 21.2435 21.2435 21.2841 21.2841 24.2463 24.2463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 ( 1333 PWs) bands (ev): -52.7376 -52.7376 -24.8485 -24.8485 -23.9189 -23.9189 -23.8147 -23.8147 6.7211 6.7211 13.0726 13.0726 15.3721 15.3721 16.6034 16.6034 17.4263 17.4263 19.3289 19.3289 21.0433 21.0433 21.4594 21.4594 24.4498 24.4498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0441 0.0441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.4454 ( 1325 PWs) bands (ev): -52.7250 -52.7250 -24.8755 -24.8755 -23.9531 -23.9531 -23.8322 -23.8322 7.3562 7.3562 12.8656 12.8656 14.5430 14.5430 15.8583 15.8583 18.1032 18.1032 19.7896 19.7896 20.7646 20.7646 22.1999 22.1999 24.2973 24.2973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1334 PWs) bands (ev): -52.7220 -52.7220 -24.8899 -24.8899 -23.9719 -23.9719 -23.8437 -23.8437 7.9012 7.9012 12.6424 12.6424 13.9582 13.9582 15.1893 15.1893 18.8156 18.8156 19.7525 19.7525 20.7039 20.7039 23.3960 23.3960 23.6984 23.6984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1330 PWs) bands (ev): -52.7218 -52.7218 -24.8869 -24.8869 -23.9717 -23.9717 -23.8393 -23.8393 8.1185 8.1185 12.3559 12.3559 13.8538 13.8538 14.7321 14.7321 19.4419 19.4419 19.4823 19.4823 20.9846 20.9846 22.9171 22.9171 24.6817 24.6817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.4454 ( 1330 PWs) bands (ev): -52.7290 -52.7290 -24.8701 -24.8701 -23.9548 -23.9548 -23.8179 -23.8179 7.8007 7.8007 12.4024 12.4024 14.0978 14.0978 14.5128 14.5128 19.0474 19.0474 19.8742 19.8742 21.4069 21.4069 22.3231 22.3231 25.6499 25.6499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.3340 ( 1337 PWs) bands (ev): -52.7418 -52.7418 -24.8449 -24.8449 -23.9264 -23.9264 -23.7862 -23.7862 7.1157 7.1157 12.8462 12.8462 14.5259 14.5259 14.5481 14.5481 18.7115 18.7115 19.7016 19.7016 21.2092 21.2092 22.7507 22.7507 25.9403 25.9403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1342 PWs) bands (ev): -52.7544 -52.7544 -24.8176 -24.8176 -23.8949 -23.8949 -23.7557 -23.7557 6.4113 6.4113 13.4718 13.4718 14.7580 14.7580 15.0012 15.0012 18.5666 18.5666 19.1560 19.1560 20.8024 20.8024 23.5673 23.5673 25.3720 25.3720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.1485 ( 1341 PWs) bands (ev): -52.7469 -52.7469 -24.8432 -24.8432 -23.9279 -23.9279 -23.7513 -23.7513 7.1005 7.1005 12.4794 12.4794 14.4954 14.4954 14.5110 14.5110 19.1654 19.1654 19.1705 19.1705 20.8306 20.8306 25.4084 25.4084 25.4205 25.4205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0371 ( 1337 PWs) bands (ev): -52.7478 -52.7478 -24.8328 -24.8328 -23.9136 -23.9136 -23.7606 -23.7606 6.7768 6.7768 12.9566 12.9566 14.5420 14.5420 14.9731 14.9731 18.6491 18.6491 19.2838 19.2838 20.8301 20.8301 24.1306 24.1306 25.4137 25.4137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5578 0.5578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.0742 ( 1333 PWs) bands (ev): -52.7441 -52.7441 -24.8339 -24.8339 -23.9074 -23.9074 -23.7881 -23.7881 6.6572 6.6572 13.1289 13.1289 14.8578 14.8578 15.6989 15.6989 17.9969 17.9969 19.3963 19.3963 20.9782 20.9782 22.6740 22.6740 24.9466 24.9466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.1856 ( 1333 PWs) bands (ev): -52.7376 -52.7376 -24.8485 -24.8485 -23.9189 -23.9189 -23.8147 -23.8147 6.7211 6.7211 13.0726 13.0726 15.3721 15.3721 16.6034 16.6034 17.4263 17.4263 19.3289 19.3289 21.0433 21.0433 21.4594 21.4594 24.4498 24.4498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0441 0.0441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.2969 ( 1327 PWs) bands (ev): -52.7275 -52.7275 -24.8705 -24.8705 -23.9455 -23.9455 -23.8313 -23.8313 6.9225 6.9225 13.0734 13.0734 15.5192 15.5192 17.2822 17.2822 17.3258 17.3258 19.1453 19.1453 20.8279 20.8279 20.8721 20.8721 24.1036 24.1036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.4082 ( 1329 PWs) bands (ev): -52.7207 -52.7207 -24.8902 -24.8902 -23.9688 -23.9688 -23.8472 -23.8472 7.2152 7.2152 13.2037 13.2037 15.0487 15.0487 16.9092 16.9092 17.7293 17.7293 19.7127 19.7127 20.5289 20.5289 20.8109 20.8109 23.7080 23.7080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1326 PWs) bands (ev): -52.7155 -52.7155 -24.8992 -24.8992 -23.9780 -23.9780 -23.8620 -23.8620 7.5636 7.5636 13.3887 13.3887 14.2703 14.2703 16.0669 16.0669 18.2686 18.2686 19.9307 19.9307 20.4782 20.4782 21.7720 21.7720 23.2070 23.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1338 PWs) bands (ev): -52.7190 -52.7190 -24.8972 -24.8972 -23.9776 -23.9776 -23.8630 -23.8630 7.9074 7.9074 13.2457 13.2457 13.6271 13.6271 15.2998 15.2998 18.8749 18.8749 19.7129 19.7129 20.7677 20.7677 22.7841 22.7841 23.2436 23.2436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1330 PWs) bands (ev): -52.7218 -52.7218 -24.8869 -24.8869 -23.9717 -23.9717 -23.8393 -23.8393 8.1185 8.1185 12.3559 12.3559 13.8538 13.8538 14.7321 14.7321 19.4419 19.4419 19.4823 19.4823 20.9846 20.9846 22.9171 22.9171 24.6817 24.6817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.3711 ( 1338 PWs) bands (ev): -52.7317 -52.7317 -24.8739 -24.8739 -23.9611 -23.9611 -23.8015 -23.8015 8.0044 8.0044 11.9005 11.9005 14.1555 14.1555 14.3948 14.3948 19.2262 19.2262 19.6957 19.6957 20.9774 20.9774 23.7266 23.7266 25.7465 25.7465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9887 0.9887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.2598 ( 1339 PWs) bands (ev): -52.7401 -52.7401 -24.8586 -24.8586 -23.9450 -23.9450 -23.7668 -23.7668 7.5745 7.5745 12.0212 12.0212 14.3136 14.3136 14.4131 14.4131 19.1358 19.1358 19.4998 19.4998 20.9548 20.9548 24.7160 24.7160 26.0616 26.0616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.1856 ( 1335 PWs) bands (ev): -52.7359 -52.7359 -24.8733 -24.8733 -23.9612 -23.9612 -23.7572 -23.7572 8.2558 8.2558 11.1111 11.1111 14.1476 14.1476 14.1627 14.1627 19.5285 19.5285 19.5321 19.5321 21.0907 21.0907 26.1293 26.1293 26.1459 26.1459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1338 PWs) bands (ev): -52.7368 -52.7368 -24.8684 -24.8684 -23.9557 -23.9557 -23.7695 -23.7695 7.9184 7.9184 11.6218 11.6218 14.1446 14.1446 14.4242 14.4242 19.2150 19.2150 19.5851 19.5851 20.9974 20.9974 25.2412 25.2412 25.7870 25.7870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.0371 ( 1334 PWs) bands (ev): -52.7326 -52.7326 -24.8676 -24.8676 -23.9508 -23.9508 -23.8011 -23.8011 7.5975 7.5975 12.3025 12.3025 14.2080 14.2080 15.0017 15.0017 18.6764 18.6764 19.6894 19.6894 20.8964 20.8964 23.7834 23.7834 25.0375 25.0375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1325 PWs) bands (ev): -52.7250 -52.7250 -24.8755 -24.8755 -23.9531 -23.9531 -23.8322 -23.8322 7.3562 7.3562 12.8656 12.8656 14.5430 14.5430 15.8583 15.8583 18.1032 18.1032 19.7896 19.7896 20.7646 20.7646 22.1999 22.1999 24.2973 24.2973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1329 PWs) bands (ev): -52.7207 -52.7207 -24.8902 -24.8902 -23.9688 -23.9688 -23.8472 -23.8472 7.2152 7.2152 13.2037 13.2037 15.0487 15.0487 16.9092 16.9092 17.7293 17.7293 19.7127 19.7127 20.5289 20.5289 20.8109 20.8109 23.7080 23.7080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1338 PWs) bands (ev): -52.7191 -52.7191 -24.9030 -24.9030 -23.9850 -23.9850 -23.8533 -23.8533 7.1968 7.1968 13.4236 13.4236 15.2195 15.2195 17.7228 17.7228 17.7734 17.7734 19.2875 19.2875 20.2236 20.2236 20.2664 20.2664 23.3103 23.3103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4911 0.4911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.7423 ( 1328 PWs) bands (ev): -52.7147 -52.7147 -24.9057 -24.9057 -23.9870 -23.9870 -23.8597 -23.8597 7.3157 7.3157 13.5197 13.5197 14.9212 14.9212 17.0963 17.0963 17.9372 17.9372 20.0807 20.0807 20.2016 20.2016 20.2454 20.2454 23.1232 23.1232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1326 PWs) bands (ev): -52.7155 -52.7155 -24.8992 -24.8992 -23.9780 -23.9780 -23.8620 -23.8620 7.5636 7.5636 13.3887 13.3887 14.2703 14.2703 16.0669 16.0669 18.2686 18.2686 19.9307 19.9307 20.4782 20.4782 21.7720 21.7720 23.2070 23.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1334 PWs) bands (ev): -52.7220 -52.7220 -24.8899 -24.8899 -23.9719 -23.9719 -23.8437 -23.8437 7.9012 7.9012 12.6424 12.6424 13.9582 13.9582 15.1893 15.1893 18.8156 18.8156 19.7525 19.7525 20.7039 20.7039 23.3960 23.3960 23.6984 23.6984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1336 PWs) bands (ev): -52.7279 -52.7279 -24.8827 -24.8827 -23.9701 -23.9701 -23.8066 -23.8066 8.2428 8.2428 11.6716 11.6716 14.0104 14.0104 14.5536 14.5536 19.3052 19.3052 19.6115 19.6115 20.8775 20.8775 24.5523 24.5523 24.9051 24.9051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2081 0.2081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.2969 ( 1343 PWs) bands (ev): -52.7352 -52.7352 -24.8785 -24.8785 -23.9671 -23.9671 -23.7720 -23.7720 8.4142 8.4142 11.0727 11.0727 14.1118 14.1118 14.1999 14.1999 19.5243 19.5243 19.5424 19.5424 21.0491 21.0491 25.5002 25.5002 25.9777 25.9777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1341 PWs) bands (ev): -52.7793 -52.7793 -24.7430 -24.7430 -23.7843 -23.7843 -23.7363 -23.7363 4.8642 4.8642 15.5685 15.5685 16.3673 16.3673 16.7197 16.7197 17.5525 17.5525 18.4306 18.4306 20.6428 20.6428 21.4639 21.4639 22.9456 22.9456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.0000 ( 1343 PWs) bands (ev): -52.7836 -52.7836 -24.7322 -24.7322 -23.7695 -23.7695 -23.7286 -23.7286 4.6681 4.6681 16.3181 16.3181 16.4901 16.4901 16.5324 16.5324 17.6327 17.6327 18.3171 18.3171 20.7479 20.7479 21.0380 21.0380 22.5972 22.5972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.2227 ( 1340 PWs) bands (ev): -52.7684 -52.7684 -24.7731 -24.7731 -23.8277 -23.8277 -23.7526 -23.7526 5.4285 5.4285 14.6112 14.6112 15.8699 15.8699 16.0715 16.0715 17.7108 17.7108 18.8165 18.8165 21.1960 21.1960 21.4919 21.4919 24.0590 24.0590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.3340 ( 1338 PWs) bands (ev): -52.7532 -52.7532 -24.8141 -24.8141 -23.8854 -23.8854 -23.7704 -23.7704 6.2894 6.2894 13.6081 13.6081 14.9977 14.9977 15.3667 15.3667 18.1643 18.1643 19.2882 19.2882 21.0822 21.0822 22.4432 22.4432 25.1346 25.1346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4786 0.4786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.4454 ( 1337 PWs) bands (ev): -52.7391 -52.7391 -24.8536 -24.8536 -23.9364 -23.9364 -23.7860 -23.7860 7.3092 7.3092 12.5186 12.5186 14.3530 14.3530 14.7930 14.7930 18.7401 18.7401 19.6186 19.6186 20.9759 20.9759 23.5482 23.5482 25.6226 25.6226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1335 PWs) bands (ev): -52.7303 -52.7303 -24.8780 -24.8780 -23.9656 -23.9656 -23.7950 -23.7950 8.1750 8.1750 11.6055 11.6055 14.0855 14.0855 14.4413 14.4413 19.2923 19.2923 19.6395 19.6395 20.9332 20.9332 24.5430 24.5430 25.4104 25.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4034 0.4034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.1485 ( 1340 PWs) bands (ev): -52.7645 -52.7645 -24.7858 -24.7858 -23.8507 -23.8507 -23.7480 -23.7480 5.6924 5.6924 14.3312 14.3312 15.3238 15.3238 15.7948 15.7948 18.0531 18.0531 18.8040 18.8040 20.6887 20.6887 22.8238 22.8238 24.3520 24.3520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1347 PWs) bands (ev): -52.7717 -52.7717 -24.7706 -24.7706 -23.8295 -23.8295 -23.7418 -23.7418 5.3917 5.3917 14.9734 14.9734 15.5067 15.5067 15.7748 15.7748 18.0148 18.0148 18.7065 18.7065 20.7449 20.7449 22.2282 22.2282 24.1159 24.1159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0742 ( 1340 PWs) bands (ev): -52.7684 -52.7684 -24.7731 -24.7731 -23.8278 -23.8278 -23.7526 -23.7526 5.4285 5.4285 14.6112 14.6112 15.8699 15.8699 16.0715 16.0715 17.7108 17.7108 18.8165 18.8165 21.1960 21.1960 21.4919 21.4919 24.0590 24.0590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1856 ( 1337 PWs) bands (ev): -52.7597 -52.7597 -24.7937 -24.7937 -23.8512 -23.8512 -23.7725 -23.7725 5.7891 5.7891 13.9211 13.9211 15.8167 15.8167 16.5027 16.5027 17.3873 17.3873 18.9120 18.9120 21.1079 21.1079 21.7070 21.7070 24.1993 24.1993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2969 ( 1335 PWs) bands (ev): -52.7471 -52.7471 -24.8257 -24.8257 -23.8930 -23.8930 -23.7938 -23.7938 6.4095 6.4095 13.3238 13.3238 15.3623 15.3623 16.0126 16.0126 17.7104 17.7104 19.3098 19.3098 21.3138 21.3138 21.6125 21.6125 24.7048 24.7048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1573 0.1573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.4082 ( 1335 PWs) bands (ev): -52.7346 -52.7346 -24.8587 -24.8587 -23.9352 -23.9352 -23.8146 -23.8146 7.1680 7.1680 12.8429 12.8429 14.6352 14.6352 15.3948 15.3948 18.2793 18.2793 19.7458 19.7458 21.0270 21.0270 22.2299 22.2299 24.8857 24.8857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1337 PWs) bands (ev): -52.7265 -52.7265 -24.8817 -24.8817 -23.9638 -23.9638 -23.8299 -23.8299 7.8603 7.8603 12.4088 12.4088 14.0944 14.0944 14.9274 14.9274 18.9044 18.9044 19.7961 19.7961 20.7818 20.7818 23.2413 23.2413 24.4813 24.4813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1335 PWs) bands (ev): -52.7238 -52.7238 -24.8869 -24.8869 -23.9714 -23.9714 -23.8329 -23.8329 8.1604 8.1604 12.1524 12.1524 13.9564 13.9564 14.6500 14.6500 19.4708 19.4708 19.5183 19.5183 20.7851 20.7851 23.6269 23.6269 24.4136 24.4136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624-0.4825 ( 1330 PWs) bands (ev): -52.7277 -52.7277 -24.8734 -24.8734 -23.9567 -23.9567 -23.8212 -23.8212 7.8188 7.8188 12.3765 12.3765 14.1434 14.1434 14.6056 14.6056 19.0305 19.0305 19.8549 19.8549 21.0808 21.0808 22.7222 22.7222 25.2724 25.2724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1338 PWs) bands (ev): -52.7405 -52.7405 -24.8466 -24.8466 -23.9249 -23.9249 -23.7983 -23.7983 7.0717 7.0717 12.9408 12.9408 14.5975 14.5975 14.7974 14.7974 18.5340 18.5340 19.7747 19.7747 21.4390 21.4390 22.0636 22.0636 25.5697 25.5697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1338 PWs) bands (ev): -52.7532 -52.7532 -24.8141 -24.8141 -23.8854 -23.8854 -23.7704 -23.7704 6.2894 6.2894 13.6081 13.6081 14.9977 14.9977 15.3667 15.3667 18.1643 18.1643 19.2882 19.2882 21.0822 21.0822 22.4432 22.4432 25.1346 25.1346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4786 0.4786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.1856 ( 1337 PWs) bands (ev): -52.7478 -52.7478 -24.8328 -24.8328 -23.9136 -23.9136 -23.7606 -23.7606 6.7768 6.7768 12.9566 12.9566 14.5420 14.5420 14.9731 14.9731 18.6491 18.6491 19.2838 19.2838 20.8301 20.8301 24.1306 24.1306 25.4137 25.4137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5578 0.5578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0742 ( 1342 PWs) bands (ev): -52.7544 -52.7544 -24.8176 -24.8176 -23.8949 -23.8949 -23.7557 -23.7557 6.4113 6.4113 13.4718 13.4718 14.7580 14.7580 15.0012 15.0012 18.5666 18.5666 19.1560 19.1560 20.8024 20.8024 23.5673 23.5673 25.3720 25.3720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.0371 ( 1338 PWs) bands (ev): -52.7532 -52.7532 -24.8141 -24.8141 -23.8854 -23.8854 -23.7704 -23.7704 6.2894 6.2894 13.6081 13.6081 14.9977 14.9977 15.3667 15.3667 18.1643 18.1643 19.2882 19.2882 21.0822 21.0822 22.4432 22.4432 25.1346 25.1346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4786 0.4786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.1485 ( 1335 PWs) bands (ev): -52.7471 -52.7471 -24.8257 -24.8257 -23.8930 -23.8930 -23.7938 -23.7938 6.4095 6.4095 13.3238 13.3238 15.3623 15.3623 16.0126 16.0126 17.7104 17.7104 19.3098 19.3098 21.3138 21.3138 21.6125 21.6125 24.7048 24.7048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1573 0.1573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.2598 ( 1333 PWs) bands (ev): -52.7376 -52.7376 -24.8485 -24.8485 -23.9189 -23.9189 -23.8147 -23.8147 6.7211 6.7211 13.0726 13.0726 15.3721 15.3721 16.6034 16.6034 17.4263 17.4263 19.3289 19.3289 21.0433 21.0433 21.4594 21.4594 24.4498 24.4498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0441 0.0441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.3711 ( 1328 PWs) bands (ev): -52.7267 -52.7267 -24.8731 -24.8731 -23.9483 -23.9483 -23.8349 -23.8349 7.1415 7.1415 13.0109 13.0109 15.0001 15.0001 16.1901 16.1901 17.9340 17.9340 19.7355 19.7355 20.8832 20.8832 21.2385 21.2385 24.2285 24.2285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1331 PWs) bands (ev): -52.7203 -52.7203 -24.8906 -24.8906 -23.9674 -23.9674 -23.8552 -23.8552 7.5776 7.5776 13.1009 13.1009 14.3802 14.3802 15.5564 15.5564 18.5608 18.5608 19.9812 19.9812 20.5823 20.5823 21.8255 21.8255 23.7151 23.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1334 PWs) bands (ev): -52.7183 -52.7183 -24.8957 -24.8957 -23.9734 -23.9734 -23.8647 -23.8647 7.9277 7.9277 13.0975 13.0975 13.8095 13.8095 15.0682 15.0682 19.1113 19.1113 19.7641 19.7641 20.6440 20.6440 22.9691 22.9691 23.0826 23.0826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1332 PWs) bands (ev): -52.7209 -52.7209 -24.8887 -24.8887 -23.9695 -23.9695 -23.8524 -23.8524 8.0517 8.0517 12.6542 12.6542 13.8426 13.8426 14.7345 14.7345 19.3961 19.3961 19.6243 19.6243 21.0193 21.0193 22.4561 22.4561 24.2999 24.2999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.4082 ( 1330 PWs) bands (ev): -52.7277 -52.7277 -24.8734 -24.8734 -23.9567 -23.9567 -23.8212 -23.8212 7.8188 7.8188 12.3765 12.3765 14.1434 14.1434 14.6056 14.6056 19.0305 19.0305 19.8549 19.8549 21.0808 21.0808 22.7222 22.7222 25.2724 25.2724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1337 PWs) bands (ev): -52.7391 -52.7391 -24.8536 -24.8536 -23.9364 -23.9364 -23.7860 -23.7860 7.3092 7.3092 12.5186 12.5186 14.3530 14.3530 14.7930 14.7930 18.7401 18.7401 19.6186 19.6186 20.9759 20.9759 23.5482 23.5482 25.6226 25.6226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1338 PWs) bands (ev): -52.7368 -52.7368 -24.8684 -24.8684 -23.9557 -23.9557 -23.7695 -23.7695 7.9184 7.9184 11.6218 11.6218 14.1446 14.1446 14.4242 14.4242 19.2150 19.2150 19.5851 19.5851 20.9974 20.9974 25.2412 25.2412 25.7870 25.7870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.1113 ( 1339 PWs) bands (ev): -52.7401 -52.7401 -24.8586 -24.8586 -23.9450 -23.9450 -23.7668 -23.7668 7.5745 7.5745 12.0212 12.0212 14.3136 14.3136 14.4131 14.4131 19.1358 19.1358 19.4998 19.4998 20.9548 20.9548 24.7160 24.7160 26.0616 26.0616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.0000 ( 1337 PWs) bands (ev): -52.7391 -52.7391 -24.8536 -24.8536 -23.9364 -23.9364 -23.7860 -23.7860 7.3092 7.3092 12.5186 12.5186 14.3530 14.3530 14.7930 14.7930 18.7401 18.7401 19.6186 19.6186 20.9759 20.9759 23.5482 23.5482 25.6226 25.6226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1335 PWs) bands (ev): -52.7346 -52.7346 -24.8587 -24.8587 -23.9352 -23.9352 -23.8146 -23.8146 7.1680 7.1680 12.8429 12.8429 14.6352 14.6352 15.3948 15.3948 18.2793 18.2793 19.7458 19.7458 21.0270 21.0270 22.2299 22.2299 24.8857 24.8857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1328 PWs) bands (ev): -52.7267 -52.7267 -24.8731 -24.8731 -23.9483 -23.9483 -23.8349 -23.8349 7.1415 7.1415 13.0109 13.0109 15.0001 15.0001 16.1901 16.1901 17.9340 17.9340 19.7355 19.7355 20.8832 20.8832 21.2385 21.2385 24.2285 24.2285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1329 PWs) bands (ev): -52.7207 -52.7207 -24.8902 -24.8902 -23.9688 -23.9688 -23.8472 -23.8472 7.2152 7.2152 13.2037 13.2037 15.0487 15.0487 16.9092 16.9092 17.7293 17.7293 19.7127 19.7127 20.5289 20.5289 20.8109 20.8109 23.7080 23.7080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1330 PWs) bands (ev): -52.7164 -52.7164 -24.9011 -24.9011 -23.9800 -23.9800 -23.8608 -23.8608 7.3841 7.3841 13.4226 13.4226 14.8014 14.8014 16.3617 16.3617 18.3342 18.3342 20.0893 20.0893 20.2600 20.2600 20.7084 20.7084 23.2621 23.2621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1330 PWs) bands (ev): -52.7149 -52.7149 -24.9020 -24.9020 -23.9779 -23.9779 -23.8722 -23.8722 7.6358 7.6358 13.5638 13.5638 14.2137 14.2137 15.6013 15.6013 18.7761 18.7761 19.9969 19.9969 20.3879 20.3879 21.6467 21.6467 22.9445 22.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1334 PWs) bands (ev): -52.7183 -52.7183 -24.8957 -24.8957 -23.9734 -23.9734 -23.8647 -23.8647 7.9277 7.9277 13.0975 13.0975 13.8095 13.8095 15.0682 15.0682 19.1113 19.1113 19.7641 19.7641 20.6440 20.6440 22.9691 22.9691 23.0826 23.0826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1335 PWs) bands (ev): -52.7238 -52.7238 -24.8869 -24.8869 -23.9714 -23.9714 -23.8329 -23.8329 8.1604 8.1604 12.1524 12.1524 13.9564 13.9564 14.6500 14.6500 19.4708 19.4708 19.5183 19.5183 20.7851 20.7851 23.6269 23.6269 24.4136 24.4136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.3340 ( 1335 PWs) bands (ev): -52.7303 -52.7303 -24.8780 -24.8780 -23.9656 -23.9656 -23.7950 -23.7950 8.1750 8.1750 11.6055 11.6055 14.0855 14.0855 14.4413 14.4413 19.2923 19.2923 19.6395 19.6395 20.9332 20.9332 24.5430 24.5430 25.4104 25.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4034 0.4034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.1485 ( 1343 PWs) bands (ev): -52.7352 -52.7352 -24.8785 -24.8785 -23.9671 -23.9671 -23.7720 -23.7720 8.4142 8.4142 11.0727 11.0727 14.1118 14.1118 14.1999 14.1999 19.5243 19.5243 19.5424 19.5424 21.0491 21.0491 25.5002 25.5002 25.9777 25.9777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1335 PWs) bands (ev): -52.7303 -52.7303 -24.8780 -24.8780 -23.9656 -23.9656 -23.7950 -23.7950 8.1750 8.1750 11.6055 11.6055 14.0855 14.0855 14.4413 14.4413 19.2923 19.2923 19.6395 19.6395 20.9332 20.9332 24.5430 24.5430 25.4104 25.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4034 0.4034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.4825 ( 1337 PWs) bands (ev): -52.7265 -52.7265 -24.8817 -24.8817 -23.9638 -23.9638 -23.8299 -23.8299 7.8603 7.8603 12.4088 12.4088 14.0944 14.0944 14.9274 14.9274 18.9044 18.9044 19.7961 19.7961 20.7818 20.7818 23.2413 23.2413 24.4813 24.4813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1331 PWs) bands (ev): -52.7203 -52.7203 -24.8906 -24.8906 -23.9674 -23.9674 -23.8552 -23.8552 7.5776 7.5776 13.1009 13.1009 14.3802 14.3802 15.5564 15.5564 18.5608 18.5608 19.9812 19.9812 20.5823 20.5823 21.8255 21.8255 23.7151 23.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1330 PWs) bands (ev): -52.7164 -52.7164 -24.9011 -24.9011 -23.9800 -23.9800 -23.8608 -23.8608 7.3841 7.3841 13.4226 13.4226 14.8014 14.8014 16.3617 16.3617 18.3342 18.3342 20.0893 20.0893 20.2600 20.2600 20.7084 20.7084 23.2621 23.2621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1328 PWs) bands (ev): -52.7147 -52.7147 -24.9057 -24.9057 -23.9870 -23.9870 -23.8597 -23.8597 7.3157 7.3157 13.5197 13.5197 14.9212 14.9212 17.0963 17.0963 17.9372 17.9372 20.0807 20.0807 20.2016 20.2016 20.2454 20.2454 23.1232 23.1232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1333 PWs) bands (ev): -52.7441 -52.7441 -24.8339 -24.8339 -23.9074 -23.9074 -23.7881 -23.7881 6.6572 6.6572 13.1289 13.1289 14.8578 14.8578 15.6989 15.6989 17.9969 17.9969 19.3963 19.3963 20.9782 20.9782 22.6740 22.6740 24.9466 24.9466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.1113 ( 1338 PWs) bands (ev): -52.7532 -52.7532 -24.8141 -24.8141 -23.8854 -23.8854 -23.7704 -23.7704 6.2894 6.2894 13.6081 13.6081 14.9977 14.9977 15.3667 15.3667 18.1643 18.1643 19.2882 19.2882 21.0822 21.0822 22.4432 22.4432 25.1346 25.1346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4786 0.4786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.0000 ( 1342 PWs) bands (ev): -52.7572 -52.7572 -24.8066 -24.8066 -23.8774 -23.8774 -23.7640 -23.7640 6.1566 6.1566 13.9732 13.9732 14.9214 14.9214 15.1121 15.1121 18.2630 18.2630 19.3214 19.3214 21.4197 21.4197 21.9170 21.9170 25.3221 25.3221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0741 0.0741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.3340 ( 1335 PWs) bands (ev): -52.7346 -52.7346 -24.8587 -24.8587 -23.9352 -23.9352 -23.8146 -23.8146 7.1680 7.1680 12.8429 12.8429 14.6352 14.6352 15.3948 15.3948 18.2793 18.2793 19.7458 19.7458 21.0270 21.0270 22.2299 22.2299 24.8857 24.8857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1334 PWs) bands (ev): -52.7253 -52.7253 -24.8801 -24.8801 -23.9573 -23.9573 -23.8434 -23.8434 7.6689 7.6689 12.7974 12.7974 14.2998 14.2998 14.9403 14.9403 18.8278 18.8278 19.9900 19.9900 20.9915 20.9915 21.9401 21.9401 24.4511 24.4511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1333 PWs) bands (ev): -52.7192 -52.7192 -24.8923 -24.8923 -23.9682 -23.9682 -23.8633 -23.8633 7.9814 7.9814 12.8961 12.8961 13.9468 13.9468 14.7441 14.7441 19.3630 19.3630 19.8377 19.8377 20.6403 20.6403 22.6155 22.6155 23.6071 23.6071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.2598 ( 1334 PWs) bands (ev): -52.7326 -52.7326 -24.8676 -24.8676 -23.9508 -23.9508 -23.8011 -23.8011 7.5975 7.5975 12.3025 12.3025 14.2080 14.2080 15.0017 15.0017 18.6764 18.6764 19.6894 19.6894 20.8964 20.8964 23.7834 23.7834 25.0375 25.0375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1337 PWs) bands (ev): -52.7391 -52.7391 -24.8536 -24.8536 -23.9364 -23.9364 -23.7860 -23.7860 7.3092 7.3092 12.5186 12.5186 14.3530 14.3530 14.7930 14.7930 18.7401 18.7401 19.6186 19.6186 20.9759 20.9759 23.5482 23.5482 25.6226 25.6226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1337 PWs) bands (ev): -52.7418 -52.7418 -24.8449 -24.8449 -23.9264 -23.9264 -23.7862 -23.7862 7.1157 7.1157 12.8462 12.8462 14.5259 14.5259 14.5481 14.5481 18.7115 18.7115 19.7016 19.7016 21.2092 21.2092 22.7507 22.7507 25.9403 25.9403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1338 PWs) bands (ev): -52.7405 -52.7405 -24.8466 -24.8466 -23.9249 -23.9249 -23.7983 -23.7983 7.0717 7.0717 12.9408 12.9408 14.5975 14.5975 14.7974 14.7974 18.5340 18.5340 19.7747 19.7747 21.4390 21.4390 22.0636 22.0636 25.5697 25.5697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1335 PWs) bands (ev): -52.7346 -52.7346 -24.8587 -24.8587 -23.9352 -23.9352 -23.8146 -23.8146 7.1680 7.1680 12.8429 12.8429 14.6352 14.6352 15.3948 15.3948 18.2793 18.2793 19.7458 19.7458 21.0270 21.0270 22.2299 22.2299 24.8857 24.8857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1325 PWs) bands (ev): -52.7250 -52.7250 -24.8755 -24.8755 -23.9531 -23.9531 -23.8322 -23.8322 7.3562 7.3562 12.8656 12.8656 14.5430 14.5430 15.8583 15.8583 18.1032 18.1032 19.7896 19.7896 20.7646 20.7646 22.1999 22.1999 24.2973 24.2973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1331 PWs) bands (ev): -52.7203 -52.7203 -24.8906 -24.8906 -23.9674 -23.9674 -23.8552 -23.8552 7.5776 7.5776 13.1009 13.1009 14.3802 14.3802 15.5564 15.5564 18.5608 18.5608 19.9812 19.9812 20.5823 20.5823 21.8255 21.8255 23.7151 23.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1325 PWs) bands (ev): -52.7141 -52.7141 -24.8982 -24.8982 -23.9691 -23.9691 -23.8782 -23.8782 7.7870 7.7870 13.4479 13.4479 14.1685 14.1685 14.9086 14.9086 19.2829 19.2829 20.1563 20.1563 20.3174 20.3174 21.8317 21.8317 23.0617 23.0617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5756 0.5756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.5938 ( 1338 PWs) bands (ev): -52.7172 -52.7172 -24.8988 -24.8988 -23.9673 -23.9673 -23.8852 -23.8852 7.9393 7.9393 13.6053 13.6053 13.7498 13.7498 14.6475 14.6475 19.7011 19.7011 19.8275 19.8275 20.4099 20.4099 22.5329 22.5329 22.5937 22.5937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.4825 ( 1333 PWs) bands (ev): -52.7192 -52.7192 -24.8923 -24.8923 -23.9682 -23.9682 -23.8633 -23.8633 7.9814 7.9814 12.8961 12.8961 13.9468 13.9468 14.7441 14.7441 19.3630 19.3630 19.8377 19.8377 20.6403 20.6403 22.6155 22.6155 23.6071 23.6071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.3711 ( 1337 PWs) bands (ev): -52.7265 -52.7265 -24.8817 -24.8817 -23.9638 -23.9638 -23.8299 -23.8299 7.8603 7.8603 12.4088 12.4088 14.0944 14.0944 14.9274 14.9274 18.9044 18.9044 19.7961 19.7961 20.7818 20.7818 23.2413 23.2413 24.4813 24.4813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1336 PWs) bands (ev): -52.7279 -52.7279 -24.8827 -24.8827 -23.9701 -23.9701 -23.8066 -23.8066 8.2428 8.2428 11.6716 11.6716 14.0104 14.0104 14.5536 14.5536 19.3052 19.3052 19.6115 19.6115 20.8775 20.8775 24.5523 24.5523 24.9051 24.9051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2081 0.2081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.2227 ( 1335 PWs) bands (ev): -52.7303 -52.7303 -24.8780 -24.8780 -23.9656 -23.9656 -23.7950 -23.7950 8.1750 8.1750 11.6055 11.6055 14.0855 14.0855 14.4413 14.4413 19.2923 19.2923 19.6395 19.6395 20.9332 20.9332 24.5430 24.5430 25.4104 25.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4034 0.4034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.3340 ( 1338 PWs) bands (ev): -52.7317 -52.7317 -24.8739 -24.8739 -23.9611 -23.9611 -23.8015 -23.8015 8.0044 8.0044 11.9005 11.9005 14.1555 14.1555 14.3948 14.3948 19.2262 19.2262 19.6957 19.6957 20.9774 20.9774 23.7266 23.7266 25.7465 25.7465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9887 0.9887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.4454 ( 1330 PWs) bands (ev): -52.7277 -52.7277 -24.8734 -24.8734 -23.9567 -23.9567 -23.8212 -23.8212 7.8188 7.8188 12.3765 12.3765 14.1434 14.1434 14.6056 14.6056 19.0305 19.0305 19.8549 19.8549 21.0808 21.0808 22.7222 22.7222 25.2724 25.2724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1334 PWs) bands (ev): -52.7253 -52.7253 -24.8801 -24.8801 -23.9573 -23.9573 -23.8434 -23.8434 7.6689 7.6689 12.7974 12.7974 14.2998 14.2998 14.9403 14.9403 18.8278 18.8278 19.9900 19.9900 20.9915 20.9915 21.9401 21.9401 24.4511 24.4511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1331 PWs) bands (ev): -52.7203 -52.7203 -24.8906 -24.8906 -23.9674 -23.9674 -23.8552 -23.8552 7.5776 7.5776 13.1009 13.1009 14.3802 14.3802 15.5564 15.5564 18.5608 18.5608 19.9812 19.9812 20.5823 20.5823 21.8255 21.8255 23.7151 23.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1326 PWs) bands (ev): -52.7155 -52.7155 -24.8992 -24.8992 -23.9780 -23.9780 -23.8620 -23.8620 7.5636 7.5636 13.3887 13.3887 14.2703 14.2703 16.0669 16.0669 18.2686 18.2686 19.9307 19.9307 20.4782 20.4782 21.7720 21.7720 23.2070 23.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1330 PWs) bands (ev): -52.7149 -52.7149 -24.9020 -24.9020 -23.9779 -23.9779 -23.8722 -23.8722 7.6358 7.6358 13.5638 13.5638 14.2137 14.2137 15.6013 15.6013 18.7761 18.7761 19.9969 19.9969 20.3879 20.3879 21.6467 21.6467 22.9445 22.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1325 PWs) bands (ev): -52.7141 -52.7141 -24.8982 -24.8982 -23.9691 -23.9691 -23.8782 -23.8782 7.7870 7.7870 13.4479 13.4479 14.1685 14.1685 14.9086 14.9086 19.2829 19.2829 20.1563 20.1563 20.3174 20.3174 21.8317 21.8317 23.0617 23.0617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5756 0.5756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.1113 ( 1333 PWs) bands (ev): -52.7192 -52.7192 -24.8923 -24.8923 -23.9682 -23.9682 -23.8633 -23.8633 7.9814 7.9814 12.8961 12.8961 13.9468 13.9468 14.7441 14.7441 19.3630 19.3630 19.8377 19.8377 20.6403 20.6403 22.6155 22.6155 23.6071 23.6071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.0000 ( 1335 PWs) bands (ev): -52.7238 -52.7238 -24.8869 -24.8869 -23.9714 -23.9714 -23.8329 -23.8329 8.1604 8.1604 12.1524 12.1524 13.9564 13.9564 14.6500 14.6500 19.4708 19.4708 19.5183 19.5183 20.7851 20.7851 23.6269 23.6269 24.4136 24.4136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.0742 ( 1334 PWs) bands (ev): -52.7220 -52.7220 -24.8899 -24.8899 -23.9719 -23.9719 -23.8437 -23.8437 7.9012 7.9012 12.6424 12.6424 13.9582 13.9582 15.1893 15.1893 18.8156 18.8156 19.7525 19.7525 20.7039 20.7039 23.3960 23.3960 23.6984 23.6984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1337 PWs) bands (ev): -52.7265 -52.7265 -24.8817 -24.8817 -23.9638 -23.9638 -23.8299 -23.8299 7.8603 7.8603 12.4088 12.4088 14.0944 14.0944 14.9274 14.9274 18.9044 18.9044 19.7961 19.7961 20.7818 20.7818 23.2413 23.2413 24.4813 24.4813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1330 PWs) bands (ev): -52.7277 -52.7277 -24.8734 -24.8734 -23.9567 -23.9567 -23.8212 -23.8212 7.8188 7.8188 12.3765 12.3765 14.1434 14.1434 14.6056 14.6056 19.0305 19.0305 19.8549 19.8549 21.0808 21.0808 22.7222 22.7222 25.2724 25.2724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1330 PWs) bands (ev): -52.7290 -52.7290 -24.8701 -24.8701 -23.9548 -23.9548 -23.8179 -23.8179 7.8007 7.8007 12.4024 12.4024 14.0978 14.0978 14.5128 14.5128 19.0474 19.0474 19.8742 19.8742 21.4069 21.4069 22.3231 22.3231 25.6499 25.6499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823-0.3711 ( 1334 PWs) bands (ev): -52.7183 -52.7183 -24.8957 -24.8957 -23.9734 -23.9734 -23.8647 -23.8647 7.9277 7.9277 13.0975 13.0975 13.8095 13.8095 15.0682 15.0682 19.1113 19.1113 19.7641 19.7641 20.6440 20.6440 22.9691 22.9691 23.0826 23.0826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1338 PWs) bands (ev): -52.7172 -52.7172 -24.8988 -24.8988 -23.9673 -23.9673 -23.8852 -23.8852 7.9393 7.9393 13.6053 13.6053 13.7498 13.7498 14.6475 14.6475 19.7011 19.7011 19.8275 19.8275 20.4099 20.4099 22.5329 22.5329 22.5937 22.5937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774 0.0371 ( 1330 PWs) bands (ev): -52.7218 -52.7218 -24.8869 -24.8869 -23.9717 -23.9717 -23.8393 -23.8393 8.1185 8.1185 12.3559 12.3559 13.8538 13.8538 14.7321 14.7321 19.4419 19.4419 19.4823 19.4823 20.9846 20.9846 22.9171 22.9171 24.6817 24.6817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774 0.1485 ( 1335 PWs) bands (ev): -52.7238 -52.7238 -24.8869 -24.8869 -23.9714 -23.9714 -23.8329 -23.8329 8.1604 8.1604 12.1524 12.1524 13.9564 13.9564 14.6500 14.6500 19.4708 19.4708 19.5183 19.5183 20.7851 20.7851 23.6269 23.6269 24.4136 24.4136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774 0.4825 ( 1332 PWs) bands (ev): -52.7209 -52.7209 -24.8887 -24.8887 -23.9695 -23.9695 -23.8524 -23.8524 8.0517 8.0517 12.6542 12.6542 13.8426 13.8426 14.7345 14.7345 19.3961 19.3961 19.6243 19.6243 21.0193 21.0193 22.4561 22.4561 24.2999 24.2999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774 0.5938 ( 1333 PWs) bands (ev): -52.7192 -52.7192 -24.8923 -24.8923 -23.9682 -23.9682 -23.8633 -23.8633 7.9814 7.9814 12.8961 12.8961 13.9468 13.9468 14.7441 14.7441 19.3630 19.3630 19.8377 19.8377 20.6403 20.6403 22.6155 22.6155 23.6071 23.6071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774-0.5196 ( 1334 PWs) bands (ev): -52.7183 -52.7183 -24.8957 -24.8957 -23.9734 -23.9734 -23.8647 -23.8647 7.9277 7.9277 13.0975 13.0975 13.8095 13.8095 15.0682 15.0682 19.1113 19.1113 19.7641 19.7641 20.6440 20.6440 22.9691 22.9691 23.0826 23.0826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1338 PWs) bands (ev): -52.7190 -52.7190 -24.8972 -24.8972 -23.9776 -23.9776 -23.8630 -23.8630 7.9074 7.9074 13.2457 13.2457 13.6271 13.6271 15.2998 15.2998 18.8749 18.8749 19.7129 19.7129 20.7677 20.7677 22.7841 22.7841 23.2436 23.2436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 19.2870 ev ! total energy = -183.69390210 Ry Harris-Foulkes estimate = -183.69390211 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -53.29213759 Ry hartree contribution = 37.75362063 Ry xc contribution = -24.49723388 Ry ewald contribution = -143.65794624 Ry smearing contrib. (-TS) = -0.00020502 Ry convergence has been achieved in 10 iterations Writing output data file CrC.save init_run : 1.20s CPU 1.39s WALL ( 1 calls) electrons : 28.76s CPU 33.14s WALL ( 1 calls) Called by init_run: wfcinit : 0.87s CPU 0.97s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 25.78s CPU 29.71s WALL ( 10 calls) sum_band : 2.86s CPU 3.01s WALL ( 10 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.01s CPU 0.01s WALL ( 11 calls) newd : 0.10s CPU 0.10s WALL ( 11 calls) mix_rho : 0.00s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 3066 calls) cegterg : 24.85s CPU 25.78s WALL ( 1460 calls) Called by sum_band: sum_band:bec : 0.11s CPU 0.11s WALL ( 1460 calls) addusdens : 0.00s CPU 0.01s WALL ( 10 calls) Called by *egterg: h_psi : 14.59s CPU 15.08s WALL ( 4556 calls) s_psi : 0.23s CPU 0.19s WALL ( 4556 calls) g_psi : 0.05s CPU 0.03s WALL ( 2950 calls) cdiaghg : 8.77s CPU 9.24s WALL ( 4410 calls) cegterg:over : 0.62s CPU 0.73s WALL ( 2950 calls) cegterg:upda : 0.49s CPU 0.49s WALL ( 2950 calls) cegterg:last : 0.27s CPU 0.25s WALL ( 1460 calls) cdiaghg:chol : 0.54s CPU 0.50s WALL ( 4410 calls) cdiaghg:inve : 0.11s CPU 0.11s WALL ( 4410 calls) cdiaghg:para : 0.68s CPU 0.67s WALL ( 8820 calls) Called by h_psi: h_psi:vloc : 13.18s CPU 13.73s WALL ( 4556 calls) h_psi:vnl : 1.39s CPU 1.33s WALL ( 4556 calls) add_vuspsi : 0.81s CPU 0.72s WALL ( 4556 calls) General routines calbec : 0.76s CPU 0.79s WALL ( 6016 calls) fft : 0.01s CPU 0.02s WALL ( 325 calls) ffts : 0.01s CPU 0.00s WALL ( 84 calls) fftw : 14.74s CPU 15.44s WALL ( 479340 calls) interpolate : 0.01s CPU 0.01s WALL ( 84 calls) Parallel routines fft_scatter : 9.41s CPU 9.83s WALL ( 479749 calls) PWSCF : 32.56s CPU 48.44s WALL This run was terminated on: 16:43:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=