Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 5:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 12 4 614 173 33 Max 29 13 5 619 183 36 Sum 1039 451 151 22227 6375 1243 bravais-lattice index = 14 lattice parameter (alat) = 5.2823 a.u. unit-cell volume = 104.2237 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 5.282349 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pd 18.00 106.42000 Pd( 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: 22227 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 6375 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 50, 26) NL pseudopotentials 0.01 Mb ( 25, 34) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 618) G-vector shells 0.00 Mb ( 222) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 50, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.03 Mb ( 34, 2, 26) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 17.99962, renormalised to 18.00000 Starting wfc are 20 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.3 secs per-process dynamical memory: 14.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.21E-05, avg # of iterations = 2.1 total cpu time spent up to now is 8.9 secs total energy = -259.47596908 Ry Harris-Foulkes estimate = -259.48678384 Ry estimated scf accuracy < 0.01624150 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-05, avg # of iterations = 2.0 total cpu time spent up to now is 11.9 secs total energy = -259.47937146 Ry Harris-Foulkes estimate = -259.48687543 Ry estimated scf accuracy < 0.01491683 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 2.0 total cpu time spent up to now is 14.7 secs total energy = -259.48247758 Ry Harris-Foulkes estimate = -259.48250056 Ry estimated scf accuracy < 0.00007739 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-07, avg # of iterations = 3.2 total cpu time spent up to now is 18.3 secs total energy = -259.48249914 Ry Harris-Foulkes estimate = -259.48250093 Ry estimated scf accuracy < 0.00000341 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 2.0 total cpu time spent up to now is 21.1 secs total energy = -259.48249928 Ry Harris-Foulkes estimate = -259.48249948 Ry estimated scf accuracy < 0.00000041 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 3.0 total cpu time spent up to now is 24.4 secs total energy = -259.48249934 Ry Harris-Foulkes estimate = -259.48249935 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-11, avg # of iterations = 2.0 total cpu time spent up to now is 27.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 821 PWs) bands (ev): -65.2558 -65.2558 -33.9063 -33.9063 -29.3928 -29.3928 -29.3928 -29.3928 11.9001 11.9001 15.9525 15.9525 15.9525 15.9525 16.2640 16.2640 17.6107 17.6107 17.6107 17.6107 35.9177 35.9177 40.2118 40.2125 40.4693 40.4693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 809 PWs) bands (ev): -65.2522 -65.2522 -33.9160 -33.9160 -29.4148 -29.4148 -29.3972 -29.3972 12.1857 12.1857 15.9130 15.9130 16.0264 16.0264 16.3221 16.3221 17.5512 17.5512 17.5921 17.5921 36.1534 36.1534 38.6756 38.6756 40.5964 40.5964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 806 PWs) bands (ev): -65.2429 -65.2429 -33.9423 -33.9423 -29.4735 -29.4735 -29.4089 -29.4089 12.9417 12.9417 15.8176 15.8176 16.1467 16.1467 16.5089 16.5089 17.4889 17.4889 17.6435 17.6435 35.1992 35.1992 37.0725 37.0725 41.2771 41.2773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 802 PWs) bands (ev): -65.2305 -65.2305 -33.9773 -33.9773 -29.5491 -29.5491 -29.4243 -29.4243 13.6801 13.6801 16.1208 16.1208 16.2197 16.2197 16.5141 16.5141 17.7454 17.7454 17.9523 17.9523 32.0015 32.0015 36.6799 36.6799 41.4282 41.4282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 808 PWs) bands (ev): -65.2193 -65.2193 -34.0097 -34.0097 -29.6174 -29.6174 -29.4384 -29.4384 13.8303 13.8303 15.9802 15.9802 16.3419 16.3419 17.6776 17.6776 18.2450 18.2450 18.4185 18.4185 28.7120 28.7120 35.8626 35.8626 40.2264 40.2264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 793 PWs) bands (ev): -65.2124 -65.2124 -34.0291 -34.0291 -29.6575 -29.6575 -29.4467 -29.4467 13.7640 13.7640 15.8729 15.8729 16.2152 16.2152 18.5567 18.5567 18.7557 18.7557 19.4533 19.4533 26.1316 26.1316 35.3230 35.3230 39.2654 39.2657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3165 0.3165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0371 ( 809 PWs) bands (ev): -65.2522 -65.2522 -33.9160 -33.9160 -29.4148 -29.4148 -29.3972 -29.3972 12.1857 12.1857 15.9130 15.9130 16.0264 16.0264 16.3221 16.3221 17.5512 17.5512 17.5921 17.5921 36.1534 36.1534 38.6756 38.6756 40.5964 40.5966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 817 PWs) bands (ev): -65.2511 -65.2511 -33.9192 -33.9192 -29.4166 -29.4166 -29.4042 -29.4042 12.2811 12.2811 15.8204 15.8204 16.1101 16.1101 16.3717 16.3717 17.4191 17.4191 17.6877 17.6877 36.2884 36.2884 39.2028 39.2028 39.8764 39.8764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 801 PWs) bands (ev): -65.2436 -65.2436 -33.9399 -33.9399 -29.4611 -29.4611 -29.4154 -29.4154 12.8908 12.8908 15.6402 15.6402 16.2615 16.2615 16.5752 16.5752 17.2907 17.2907 17.7768 17.7768 36.2273 36.2273 37.2789 37.2789 39.6304 39.6304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 802 PWs) bands (ev): -65.2323 -65.2323 -33.9719 -33.9719 -29.5300 -29.5300 -29.4306 -29.4306 13.7085 13.7085 15.6590 15.6590 16.2328 16.2328 16.6382 16.6382 17.6184 17.6184 18.0390 18.0390 33.2791 33.2791 36.9695 36.9695 39.2551 39.2551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 796 PWs) bands (ev): -65.2207 -65.2207 -34.0050 -34.0050 -29.5993 -29.5993 -29.4465 -29.4465 14.0231 14.0231 16.0102 16.0102 16.4120 16.4120 16.5374 16.5374 18.3747 18.3747 18.6622 18.6622 29.9043 29.9043 36.2174 36.2174 38.6972 38.6972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.5196 ( 794 PWs) bands (ev): -65.2124 -65.2124 -34.0287 -34.0287 -29.6477 -29.6477 -29.4579 -29.4579 13.9668 13.9668 15.8510 15.8510 16.3152 16.3152 17.4293 17.4293 18.6998 18.6998 20.1138 20.1138 26.8881 26.8881 35.5418 35.5418 38.3540 38.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9658 0.9658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.5938 ( 798 PWs) bands (ev): -65.2101 -65.2101 -34.0351 -34.0351 -29.6607 -29.6607 -29.4610 -29.4610 13.9397 13.9397 15.8150 15.8150 16.2564 16.2564 17.7954 17.7954 18.6453 18.6453 20.9280 20.9280 25.7377 25.7377 35.3008 35.3008 38.0108 38.0108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.4825 ( 804 PWs) bands (ev): -65.2147 -65.2147 -34.0223 -34.0223 -29.6348 -29.6348 -29.4547 -29.4547 14.0110 14.0110 15.9110 15.9110 16.3348 16.3348 17.3283 17.3283 18.2346 18.2346 19.7840 19.7840 27.8265 27.8265 35.5271 35.5271 38.0959 38.0959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 804 PWs) bands (ev): -65.2245 -65.2245 -33.9943 -33.9943 -29.5776 -29.5776 -29.4408 -29.4408 14.0174 14.0174 16.0077 16.0077 16.3095 16.3095 16.5241 16.5241 17.6644 17.6644 18.7195 18.7195 31.0413 31.0413 36.0661 36.0661 39.0162 39.0162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8684 0.8684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.2598 ( 805 PWs) bands (ev): -65.2364 -65.2364 -33.9603 -33.9603 -29.5069 -29.5069 -29.4234 -29.4234 13.4639 13.4639 15.6500 15.6500 16.2484 16.2484 16.6396 16.6396 17.2795 17.2795 18.0427 18.0427 34.3569 34.3569 36.5392 36.5392 39.9659 39.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 809 PWs) bands (ev): -65.2468 -65.2468 -33.9312 -33.9312 -29.4460 -29.4460 -29.4071 -29.4071 12.6372 12.6372 15.7715 15.7715 16.1556 16.1556 16.4659 16.4659 17.3718 17.3718 17.7089 17.7089 36.3634 36.3634 37.3119 37.3119 39.8295 39.8295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 806 PWs) bands (ev): -65.2429 -65.2429 -33.9423 -33.9423 -29.4735 -29.4735 -29.4089 -29.4089 12.9417 12.9417 15.8176 15.8176 16.1467 16.1467 16.5089 16.5089 17.4889 17.4889 17.6435 17.6435 35.1992 35.1992 37.0725 37.0725 41.2771 41.2772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 801 PWs) bands (ev): -65.2436 -65.2436 -33.9399 -33.9399 -29.4611 -29.4611 -29.4154 -29.4154 12.8908 12.8908 15.6402 15.6402 16.2615 16.2615 16.5752 16.5752 17.2907 17.2907 17.7768 17.7768 36.2273 36.2273 37.2789 37.2789 39.6304 39.6304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 805 PWs) bands (ev): -65.2386 -65.2386 -33.9540 -33.9540 -29.4796 -29.4796 -29.4349 -29.4349 13.2886 13.2886 15.3530 15.3530 16.5160 16.5160 16.8346 16.8346 17.0902 17.0902 17.9072 17.9072 37.2128 37.2128 37.7533 37.7533 38.0713 38.0713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 812 PWs) bands (ev): -65.2293 -65.2293 -33.9801 -33.9801 -29.5310 -29.5310 -29.4528 -29.4528 13.9539 13.9539 15.1256 15.1256 16.4525 16.4525 17.0164 17.0164 17.5751 17.5751 18.1335 18.1335 34.8202 34.8202 37.1618 37.1618 37.3323 37.3323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 801 PWs) bands (ev): -65.2186 -65.2186 -34.0100 -34.0100 -29.5906 -29.5906 -29.4715 -29.4715 14.3484 14.3484 15.3096 15.3096 16.1919 16.1919 16.9693 16.9693 18.4616 18.4616 18.9345 18.9345 31.3788 31.3788 36.1964 36.1964 36.6187 36.6187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.4825 ( 800 PWs) bands (ev): -65.2100 -65.2100 -34.0342 -34.0342 -29.6373 -29.6373 -29.4874 -29.4874 14.3380 14.3380 15.5637 15.5637 16.3415 16.3415 16.8309 16.8309 18.7475 18.7475 20.8056 20.8056 28.0632 28.0632 35.0532 35.0532 36.4838 36.4838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4571 0.4571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.6309 ( 802 PWs) bands (ev): -65.2062 -65.2062 -34.0449 -34.0449 -29.6574 -29.6574 -29.4949 -29.4949 14.3616 14.3616 15.5331 15.5331 16.5857 16.5857 16.8489 16.8489 18.6577 18.6577 22.6272 22.6272 25.7677 25.7677 34.0972 34.0972 37.1518 37.1518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.5196 ( 796 PWs) bands (ev): -65.2084 -65.2084 -34.0386 -34.0386 -29.6459 -29.6459 -29.4904 -29.4904 14.4904 14.4904 15.6190 15.6190 16.5601 16.5601 16.7374 16.7374 18.2077 18.2077 21.7118 21.7118 27.2682 27.2682 33.5458 33.5458 37.3956 37.3956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.4082 ( 799 PWs) bands (ev): -65.2159 -65.2159 -34.0175 -34.0175 -29.6075 -29.6075 -29.4738 -29.4738 14.6491 14.6491 15.6996 15.6996 16.0898 16.0898 16.7584 16.7584 17.5810 17.5810 20.1199 20.1199 30.4153 30.4153 33.5256 33.5256 38.1165 38.1165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 809 PWs) bands (ev): -65.2264 -65.2264 -33.9883 -33.9883 -29.5557 -29.5557 -29.4490 -29.4490 14.2948 14.2948 15.4221 15.4221 16.2008 16.2008 16.9239 16.9239 17.0554 17.0554 18.8973 18.8973 33.4141 33.4141 34.2471 34.2471 39.5488 39.5488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.1856 ( 805 PWs) bands (ev): -65.2364 -65.2364 -33.9603 -33.9603 -29.5069 -29.5069 -29.4234 -29.4234 13.4639 13.4639 15.6500 15.6500 16.2484 16.2484 16.6396 16.6396 17.2795 17.2795 18.0427 18.0427 34.3569 34.3569 36.5392 36.5392 39.9659 39.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 802 PWs) bands (ev): -65.2305 -65.2305 -33.9773 -33.9773 -29.5491 -29.5491 -29.4243 -29.4243 13.6801 13.6801 16.1208 16.1208 16.2197 16.2197 16.5141 16.5141 17.7454 17.7454 17.9523 17.9523 32.0015 32.0015 36.6799 36.6799 41.4283 41.4284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 802 PWs) bands (ev): -65.2323 -65.2323 -33.9719 -33.9719 -29.5300 -29.5300 -29.4306 -29.4306 13.7085 13.7085 15.6590 15.6590 16.2328 16.2328 16.6382 16.6382 17.6184 17.6184 18.0390 18.0390 33.2791 33.2791 36.9695 36.9695 39.2551 39.2551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 812 PWs) bands (ev): -65.2293 -65.2293 -33.9801 -33.9801 -29.5310 -29.5310 -29.4528 -29.4528 13.9539 13.9539 15.1256 15.1256 16.4525 16.4525 17.0164 17.0164 17.5751 17.5751 18.1335 18.1335 34.8202 34.8202 37.1618 37.1618 37.3323 37.3323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 817 PWs) bands (ev): -65.2223 -65.2223 -33.9993 -33.9993 -29.5604 -29.5604 -29.4749 -29.4749 14.1526 14.1526 14.7658 14.7658 17.1064 17.1064 17.5354 17.5354 17.5607 17.5607 18.2188 18.2188 35.3944 35.3944 35.8993 35.8993 36.2168 36.2168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 807 PWs) bands (ev): -65.2136 -65.2136 -34.0234 -34.0234 -29.6034 -29.6034 -29.4954 -29.4954 14.2801 14.2801 14.5988 14.5988 17.0774 17.0774 17.6703 17.6703 18.4839 18.4839 18.9908 18.9908 32.8917 32.8917 34.5753 34.5753 34.9066 34.9066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.4454 ( 790 PWs) bands (ev): -65.2058 -65.2058 -34.0444 -34.0444 -29.6385 -29.6385 -29.5159 -29.5159 14.3061 14.3061 14.7880 14.7880 16.8133 16.8133 17.5374 17.5374 18.7929 18.7929 21.1312 21.1312 29.6036 29.6036 33.1407 33.1407 34.4547 34.4547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0292 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.6680 ( 791 PWs) bands (ev): -65.2017 -65.2017 -34.0558 -34.0558 -29.6547 -29.6547 -29.5302 -29.5302 14.4315 14.4315 15.1116 15.1116 16.5417 16.5417 17.3571 17.3571 18.7145 18.7145 23.6728 23.6728 26.6616 26.6616 31.7403 31.7403 35.1227 35.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9054 0.9054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.5567 ( 796 PWs) bands (ev): -65.2025 -65.2025 -34.0539 -34.0539 -29.6511 -29.6511 -29.5293 -29.5293 14.7250 14.7250 15.4127 15.4127 16.1847 16.1847 17.2027 17.2027 18.2857 18.2857 23.7927 23.7927 27.0049 27.0049 30.7123 30.7123 36.6666 36.6667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.4454 ( 792 PWs) bands (ev): -65.2077 -65.2077 -34.0397 -34.0397 -29.6334 -29.6334 -29.5084 -29.5084 15.0575 15.0575 15.5646 15.5646 15.8171 15.8171 17.0517 17.0517 17.7800 17.7800 21.8215 21.8215 30.0871 30.0871 30.3641 30.3641 37.8740 37.8740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 799 PWs) bands (ev): -65.2159 -65.2159 -34.0175 -34.0175 -29.6075 -29.6075 -29.4738 -29.4738 14.6491 14.6491 15.6996 15.6996 16.0898 16.0898 16.7584 16.7584 17.5810 17.5810 20.1199 20.1199 30.4153 30.4153 33.5256 33.5256 38.1165 38.1165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 804 PWs) bands (ev): -65.2245 -65.2245 -33.9943 -33.9943 -29.5776 -29.5776 -29.4408 -29.4408 14.0174 14.0174 16.0077 16.0077 16.3095 16.3095 16.5241 16.5241 17.6644 17.6644 18.7195 18.7195 31.0413 31.0413 36.0661 36.0661 39.0162 39.0162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8684 0.8684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.1485 ( 808 PWs) bands (ev): -65.2193 -65.2193 -34.0097 -34.0097 -29.6174 -29.6174 -29.4384 -29.4384 13.8303 13.8303 15.9802 15.9802 16.3419 16.3419 17.6776 17.6776 18.2450 18.2450 18.4185 18.4185 28.7120 28.7120 35.8626 35.8626 40.2264 40.2264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.0371 ( 796 PWs) bands (ev): -65.2207 -65.2207 -34.0050 -34.0050 -29.5993 -29.5993 -29.4465 -29.4465 14.0231 14.0231 16.0102 16.0102 16.4120 16.4120 16.5374 16.5374 18.3747 18.3747 18.6622 18.6622 29.9043 29.9043 36.2174 36.2174 38.6972 38.6972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.0742 ( 801 PWs) bands (ev): -65.2186 -65.2186 -34.0100 -34.0100 -29.5906 -29.5906 -29.4715 -29.4715 14.3484 14.3484 15.3096 15.3096 16.1919 16.1919 16.9693 16.9693 18.4616 18.4616 18.9345 18.9345 31.3788 31.3788 36.1964 36.1964 36.6187 36.6187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.1856 ( 807 PWs) bands (ev): -65.2136 -65.2136 -34.0234 -34.0234 -29.6034 -29.6034 -29.4954 -29.4954 14.2801 14.2801 14.5988 14.5988 17.0774 17.0774 17.6703 17.6703 18.4839 18.4839 18.9908 18.9908 32.8917 32.8917 34.5753 34.5753 34.9066 34.9066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.2969 ( 801 PWs) bands (ev): -65.2072 -65.2072 -34.0407 -34.0407 -29.6327 -29.6327 -29.5116 -29.5116 14.0200 14.0200 14.2679 14.2679 18.1794 18.1794 18.2951 18.2951 18.6034 18.6034 19.2372 19.2372 32.7166 32.7166 33.2336 33.2336 33.5256 33.5256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.4082 ( 786 PWs) bands (ev): -65.2015 -65.2015 -34.0561 -34.0561 -29.6570 -29.6570 -29.5283 -29.5283 13.9630 13.9630 14.2069 14.2069 18.0110 18.0110 18.2972 18.2972 18.8437 18.8437 21.1875 21.1875 30.8711 30.8711 31.4635 31.4635 32.7964 32.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.7052 ( 791 PWs) bands (ev): -65.1983 -65.1983 -34.0646 -34.0646 -29.6639 -29.6639 -29.5450 -29.5450 14.0936 14.0936 14.4742 14.4742 17.4287 17.4287 18.0661 18.0661 18.8228 18.8228 23.6656 23.6656 28.4251 28.4251 29.8572 29.8572 33.2572 33.2572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.5938 ( 798 PWs) bands (ev): -65.1987 -65.1987 -34.0637 -34.0637 -29.6574 -29.6574 -29.5501 -29.5501 14.3908 14.3908 14.9791 14.9791 16.6886 16.6886 17.7256 17.7256 18.5222 18.5222 25.9399 25.9399 26.1394 26.1394 29.1627 29.1627 34.6703 34.6703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 796 PWs) bands (ev): -65.2025 -65.2025 -34.0539 -34.0539 -29.6511 -29.6511 -29.5293 -29.5293 14.7250 14.7250 15.4127 15.4127 16.1847 16.1847 17.2027 17.2027 18.2857 18.2857 23.7927 23.7927 27.0049 27.0049 30.7123 30.7123 36.6666 36.6666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.3711 ( 796 PWs) bands (ev): -65.2084 -65.2084 -34.0386 -34.0386 -29.6459 -29.6459 -29.4904 -29.4904 14.4904 14.4904 15.6190 15.6190 16.5601 16.5601 16.7374 16.7374 18.2077 18.2077 21.7118 21.7118 27.2682 27.2682 33.5458 33.5458 37.3956 37.3956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.2598 ( 804 PWs) bands (ev): -65.2147 -65.2147 -34.0223 -34.0223 -29.6348 -29.6348 -29.4547 -29.4547 14.0110 14.0110 15.9110 15.9110 16.3348 16.3348 17.3283 17.3283 18.2346 18.2346 19.7840 19.7840 27.8265 27.8265 35.5271 35.5271 38.0959 38.0959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 793 PWs) bands (ev): -65.2124 -65.2124 -34.0291 -34.0291 -29.6575 -29.6575 -29.4467 -29.4467 13.7640 13.7640 15.8729 15.8729 16.2152 16.2152 18.5567 18.5567 18.7557 18.7557 19.4533 19.4533 26.1316 26.1316 35.3230 35.3230 39.2654 39.2655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3165 0.3165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0742 ( 794 PWs) bands (ev): -65.2124 -65.2124 -34.0287 -34.0287 -29.6477 -29.6477 -29.4579 -29.4579 13.9668 13.9668 15.8510 15.8510 16.3152 16.3152 17.4293 17.4293 18.6998 18.6998 20.1138 20.1138 26.8881 26.8881 35.5418 35.5418 38.3540 38.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9658 0.9658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.0371 ( 800 PWs) bands (ev): -65.2100 -65.2100 -34.0342 -34.0342 -29.6373 -29.6373 -29.4874 -29.4874 14.3380 14.3380 15.5637 15.5637 16.3415 16.3415 16.8309 16.8309 18.7475 18.7475 20.8056 20.8056 28.0632 28.0632 35.0532 35.0532 36.4838 36.4838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4571 0.4571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.1485 ( 790 PWs) bands (ev): -65.2058 -65.2058 -34.0444 -34.0444 -29.6385 -29.6385 -29.5159 -29.5159 14.3061 14.3061 14.7880 14.7880 16.8133 16.8133 17.5374 17.5374 18.7929 18.7929 21.1312 21.1312 29.6036 29.6036 33.1407 33.1407 34.4547 34.4547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0292 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.2598 ( 786 PWs) bands (ev): -65.2015 -65.2015 -34.0561 -34.0561 -29.6570 -29.6570 -29.5283 -29.5283 13.9630 13.9630 14.2069 14.2069 18.0110 18.0110 18.2972 18.2972 18.8437 18.8437 21.1875 21.1875 30.8711 30.8711 31.4635 31.4635 32.7964 32.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.3711 ( 790 PWs) bands (ev): -65.1982 -65.1982 -34.0652 -34.0652 -29.6750 -29.6750 -29.5333 -29.5333 13.7257 13.7257 13.9892 13.9892 18.5903 18.5903 18.7890 18.7890 19.0830 19.0830 21.5567 21.5567 29.6047 29.6047 31.6500 31.6500 32.0951 32.0951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0386 0.0386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.7423 ( 786 PWs) bands (ev): -65.1970 -65.1970 -34.0683 -34.0683 -29.6766 -29.6766 -29.5406 -29.5406 13.7958 13.7958 14.0666 14.0666 18.3859 18.3859 18.5528 18.5528 18.9993 18.9993 22.7539 22.7539 28.9674 28.9674 30.6090 30.6090 32.0765 32.0765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.6309 ( 791 PWs) bands (ev): -65.1983 -65.1983 -34.0646 -34.0646 -29.6639 -29.6639 -29.5450 -29.5450 14.0936 14.0936 14.4742 14.4742 17.4287 17.4287 18.0661 18.0661 18.8228 18.8228 23.6656 23.6656 28.4251 28.4251 29.8572 29.8572 33.2572 33.2572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.5196 ( 791 PWs) bands (ev): -65.2017 -65.2017 -34.0558 -34.0558 -29.6547 -29.6547 -29.5302 -29.5302 14.4315 14.4315 15.1116 15.1116 16.5417 16.5417 17.3571 17.3571 18.7145 18.7145 23.6728 23.6728 26.6616 26.6616 31.7403 31.7403 35.1227 35.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9054 0.9054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.4082 ( 802 PWs) bands (ev): -65.2062 -65.2062 -34.0449 -34.0449 -29.6574 -29.6574 -29.4949 -29.4949 14.3616 14.3616 15.5331 15.5331 16.5857 16.5857 16.8489 16.8489 18.6577 18.6577 22.6272 22.6272 25.7677 25.7677 34.0972 34.0972 37.1518 37.1518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.2969 ( 798 PWs) bands (ev): -65.2101 -65.2101 -34.0351 -34.0351 -29.6607 -29.6607 -29.4610 -29.4610 13.9397 13.9397 15.8150 15.8150 16.2564 16.2564 17.7954 17.7954 18.6453 18.6453 20.9280 20.9280 25.7377 25.7377 35.3008 35.3008 38.0108 38.0108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.1113 ( 801 PWs) bands (ev): -65.2436 -65.2436 -33.9399 -33.9399 -29.4611 -29.4611 -29.4154 -29.4154 12.8908 12.8908 15.6402 15.6402 16.2615 16.2615 16.5752 16.5752 17.2907 17.2907 17.7768 17.7768 36.2273 36.2273 37.2789 37.2789 39.6304 39.6305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 809 PWs) bands (ev): -65.2468 -65.2468 -33.9312 -33.9312 -29.4460 -29.4460 -29.4071 -29.4071 12.6372 12.6372 15.7715 15.7715 16.1556 16.1556 16.4659 16.4659 17.3718 17.3718 17.7089 17.7089 36.3634 36.3634 37.3119 37.3119 39.8295 39.8295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 806 PWs) bands (ev): -65.2353 -65.2353 -33.9634 -33.9634 -29.5055 -29.5055 -29.4336 -29.4336 13.5771 13.5771 15.4066 15.4066 16.3291 16.3291 16.8128 16.8128 17.2297 17.2297 18.0840 18.0840 35.4852 35.4852 36.0168 36.0168 39.4509 39.4509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 802 PWs) bands (ev): -65.2243 -65.2243 -33.9942 -33.9942 -29.5658 -29.5658 -29.4544 -29.4544 14.2891 14.2891 15.4433 15.4433 16.1034 16.1034 16.8754 16.8754 17.6014 17.6014 18.8415 18.8415 32.4526 32.4526 35.3484 35.3484 38.3056 38.3056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.4454 ( 799 PWs) bands (ev): -65.2141 -65.2141 -34.0228 -34.0228 -29.6214 -29.6214 -29.4727 -29.4727 14.3669 14.3669 15.7940 15.7940 16.1891 16.1891 16.7512 16.7512 18.2284 18.2284 20.1098 20.1098 29.0902 29.0902 35.0006 35.0006 36.9640 36.9640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 795 PWs) bands (ev): -65.2081 -65.2081 -34.0398 -34.0398 -29.6543 -29.6543 -29.4834 -29.4834 14.2817 14.2817 15.6216 15.6216 16.5072 16.5072 16.9618 16.9618 18.5852 18.5852 21.7903 21.7903 26.2720 26.2720 34.9430 34.9430 36.2017 36.2017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624-0.1485 ( 802 PWs) bands (ev): -65.2323 -65.2323 -33.9719 -33.9719 -29.5300 -29.5300 -29.4306 -29.4306 13.7085 13.7085 15.6590 15.6590 16.2328 16.2328 16.6382 16.6382 17.6184 17.6184 18.0390 18.0390 33.2791 33.2791 36.9695 36.9695 39.2551 39.2551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 805 PWs) bands (ev): -65.2364 -65.2364 -33.9603 -33.9603 -29.5069 -29.5069 -29.4234 -29.4234 13.4639 13.4639 15.6500 15.6500 16.2484 16.2484 16.6396 16.6396 17.2795 17.2795 18.0427 18.0427 34.3569 34.3569 36.5392 36.5392 39.9659 39.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 806 PWs) bands (ev): -65.2353 -65.2353 -33.9634 -33.9634 -29.5055 -29.5055 -29.4336 -29.4336 13.5771 13.5771 15.4066 15.4066 16.3291 16.3291 16.8128 16.8128 17.2297 17.2297 18.0840 18.0840 35.4852 35.4852 36.0168 36.0168 39.4509 39.4509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 812 PWs) bands (ev): -65.2293 -65.2293 -33.9801 -33.9801 -29.5310 -29.5310 -29.4528 -29.4528 13.9539 13.9539 15.1256 15.1256 16.4525 16.4525 17.0164 17.0164 17.5751 17.5751 18.1335 18.1335 34.8202 34.8202 37.1618 37.1618 37.3323 37.3323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 808 PWs) bands (ev): -65.2202 -65.2202 -34.0051 -34.0051 -29.5747 -29.5747 -29.4755 -29.4755 14.4243 14.4243 14.8976 14.8976 16.3596 16.3596 17.4859 17.4859 17.7716 17.7716 18.8418 18.8418 33.7805 33.7805 34.4054 34.4054 36.6804 36.6804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.4082 ( 801 PWs) bands (ev): -65.2111 -65.2111 -34.0305 -34.0305 -29.6184 -29.6184 -29.4988 -29.4988 14.5800 14.5800 15.0717 15.0717 16.1519 16.1519 17.4456 17.4456 18.3100 18.3100 20.3511 20.3511 30.6365 30.6365 33.7212 33.7212 35.0903 35.0903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 796 PWs) bands (ev): -65.2047 -65.2047 -34.0481 -34.0481 -29.6474 -29.6474 -29.5162 -29.5162 14.5914 14.5914 15.2812 15.2812 16.1825 16.1825 17.2260 17.2260 18.6283 18.6283 22.4676 22.4676 27.4587 27.4587 33.5895 33.5895 33.9935 33.9935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.5938 ( 798 PWs) bands (ev): -65.2031 -65.2031 -34.0523 -34.0523 -29.6540 -29.6540 -29.5211 -29.5211 14.7337 14.7337 15.2818 15.2818 16.2747 16.2747 17.0693 17.0693 18.5318 18.5318 23.8248 23.8248 25.9853 25.9853 32.5573 32.5573 34.7308 34.7308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624-0.4825 ( 796 PWs) bands (ev): -65.2069 -65.2069 -34.0420 -34.0420 -29.6378 -29.6378 -29.5099 -29.5099 14.9364 14.9364 15.4163 15.4163 15.8723 15.8723 17.1512 17.1512 18.1113 18.1113 21.9379 21.9379 28.6914 28.6914 31.9867 31.9867 35.8530 35.8530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 800 PWs) bands (ev): -65.2148 -65.2148 -34.0203 -34.0203 -29.6052 -29.6052 -29.4849 -29.4849 15.0098 15.0098 15.2447 15.2447 15.7704 15.7704 17.2874 17.2874 17.5459 17.5459 20.1978 20.1978 31.7436 31.7436 32.2951 32.2951 37.0836 37.0836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 802 PWs) bands (ev): -65.2243 -65.2243 -33.9942 -33.9942 -29.5658 -29.5658 -29.4544 -29.4544 14.2891 14.2891 15.4433 15.4433 16.1034 16.1034 16.8754 16.8754 17.6014 17.6014 18.8415 18.8415 32.4526 32.4526 35.3484 35.3484 38.3056 38.3056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.1856 ( 796 PWs) bands (ev): -65.2207 -65.2207 -34.0050 -34.0050 -29.5993 -29.5993 -29.4465 -29.4465 14.0231 14.0231 16.0102 16.0102 16.4120 16.4120 16.5374 16.5374 18.3747 18.3747 18.6622 18.6622 29.9043 29.9043 36.2174 36.2174 38.6972 38.6972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0742 ( 804 PWs) bands (ev): -65.2245 -65.2245 -33.9943 -33.9943 -29.5776 -29.5776 -29.4408 -29.4408 14.0174 14.0174 16.0077 16.0077 16.3095 16.3095 16.5241 16.5241 17.6644 17.6644 18.7195 18.7195 31.0413 31.0413 36.0661 36.0661 39.0162 39.0162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8684 0.8684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.0371 ( 802 PWs) bands (ev): -65.2243 -65.2243 -33.9942 -33.9942 -29.5658 -29.5658 -29.4544 -29.4544 14.2891 14.2891 15.4433 15.4433 16.1034 16.1034 16.8754 16.8754 17.6014 17.6014 18.8415 18.8415 32.4526 32.4526 35.3484 35.3484 38.3056 38.3056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.1485 ( 808 PWs) bands (ev): -65.2202 -65.2202 -34.0051 -34.0051 -29.5747 -29.5747 -29.4755 -29.4755 14.4243 14.4243 14.8976 14.8976 16.3596 16.3596 17.4859 17.4859 17.7716 17.7716 18.8418 18.8418 33.7805 33.7805 34.4054 34.4054 36.6804 36.6804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.2598 ( 807 PWs) bands (ev): -65.2136 -65.2136 -34.0234 -34.0234 -29.6034 -29.6034 -29.4954 -29.4954 14.2801 14.2801 14.5988 14.5988 17.0774 17.0774 17.6703 17.6703 18.4839 18.4839 18.9908 18.9908 32.8917 32.8917 34.5753 34.5753 34.9066 34.9066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.3711 ( 792 PWs) bands (ev): -65.2063 -65.2063 -34.0430 -34.0430 -29.6342 -29.6342 -29.5167 -29.5167 14.2763 14.2763 14.4538 14.4538 17.1027 17.1027 18.2519 18.2519 18.3840 18.3840 20.5231 20.5231 31.9642 31.9642 32.4569 32.4569 33.0995 33.0995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 791 PWs) bands (ev): -65.2009 -65.2009 -34.0576 -34.0576 -29.6522 -29.6522 -29.5383 -29.5383 14.3410 14.3410 14.6509 14.6509 16.7987 16.7987 17.9576 17.9576 18.7343 18.7343 22.7541 22.7541 29.1507 29.1507 31.3877 31.3877 32.4231 32.4231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6907 0.6907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.6309 ( 794 PWs) bands (ev): -65.1991 -65.1991 -34.0627 -34.0627 -29.6543 -29.6543 -29.5507 -29.5507 14.5442 14.5442 15.0377 15.0377 16.3736 16.3736 17.6084 17.6084 18.6776 18.6776 25.3676 25.3676 26.4525 26.4525 30.1040 30.1040 33.2498 33.2498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.5196 ( 794 PWs) bands (ev): -65.2013 -65.2013 -34.0568 -34.0568 -29.6479 -29.6479 -29.5412 -29.5412 14.9030 14.9030 15.3877 15.3877 15.8276 15.8276 17.3978 17.3978 18.3383 18.3383 23.9864 23.9864 28.1782 28.1782 29.5325 29.5325 34.5670 34.5670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674-0.4082 ( 796 PWs) bands (ev): -65.2069 -65.2069 -34.0420 -34.0420 -29.6378 -29.6378 -29.5099 -29.5099 14.9364 14.9364 15.4163 15.4163 15.8723 15.8723 17.1512 17.1512 18.1113 18.1113 21.9379 21.9379 28.6914 28.6914 31.9867 31.9867 35.8530 35.8530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 799 PWs) bands (ev): -65.2141 -65.2141 -34.0228 -34.0228 -29.6214 -29.6214 -29.4727 -29.4727 14.3669 14.3669 15.7940 15.7940 16.1891 16.1891 16.7512 16.7512 18.2284 18.2284 20.1098 20.1098 29.0902 29.0902 35.0006 35.0006 36.9640 36.9640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 794 PWs) bands (ev): -65.2124 -65.2124 -34.0287 -34.0287 -29.6477 -29.6477 -29.4579 -29.4579 13.9668 13.9668 15.8510 15.8510 16.3152 16.3152 17.4293 17.4293 18.6998 18.6998 20.1138 20.1138 26.8881 26.8881 35.5418 35.5418 38.3540 38.3542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9658 0.9658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.1113 ( 804 PWs) bands (ev): -65.2147 -65.2147 -34.0223 -34.0223 -29.6348 -29.6348 -29.4547 -29.4547 14.0110 14.0110 15.9110 15.9110 16.3348 16.3348 17.3283 17.3283 18.2346 18.2346 19.7840 19.7840 27.8265 27.8265 35.5271 35.5271 38.0959 38.0959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 799 PWs) bands (ev): -65.2141 -65.2141 -34.0228 -34.0228 -29.6214 -29.6214 -29.4727 -29.4727 14.3669 14.3669 15.7940 15.7940 16.1891 16.1891 16.7512 16.7512 18.2284 18.2284 20.1098 20.1098 29.0902 29.0902 35.0006 35.0006 36.9640 36.9640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 801 PWs) bands (ev): -65.2111 -65.2111 -34.0305 -34.0305 -29.6184 -29.6184 -29.4988 -29.4988 14.5800 14.5800 15.0717 15.0717 16.1519 16.1519 17.4456 17.4456 18.3100 18.3100 20.3511 20.3511 30.6365 30.6365 33.7212 33.7212 35.0903 35.0903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 792 PWs) bands (ev): -65.2063 -65.2063 -34.0430 -34.0430 -29.6342 -29.6342 -29.5167 -29.5167 14.2763 14.2763 14.4538 14.4538 17.1027 17.1027 18.2519 18.2519 18.3840 18.3840 20.5231 20.5231 31.9642 31.9642 32.4569 32.4569 33.0995 33.0995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 786 PWs) bands (ev): -65.2015 -65.2015 -34.0561 -34.0561 -29.6570 -29.6570 -29.5283 -29.5283 13.9630 13.9630 14.2069 14.2069 18.0110 18.0110 18.2972 18.2972 18.8437 18.8437 21.1875 21.1875 30.8711 30.8711 31.4635 31.4635 32.7964 32.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.7794 ( 788 PWs) bands (ev): -65.1981 -65.1981 -34.0654 -34.0654 -29.6683 -29.6683 -29.5419 -29.5419 13.9633 13.9633 14.2022 14.2022 17.8285 17.8285 18.4208 18.4208 18.9390 18.9390 22.7850 22.7850 29.5601 29.5601 30.9604 30.9604 31.3179 31.3179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.6680 ( 787 PWs) bands (ev): -65.1972 -65.1972 -34.0677 -34.0677 -29.6633 -29.6633 -29.5545 -29.5545 14.1869 14.1869 14.5160 14.5160 17.1756 17.1756 18.0521 18.0521 18.9175 18.9175 24.6006 24.6006 28.4582 28.4582 29.2258 29.2258 31.8804 31.8804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.5567 ( 794 PWs) bands (ev): -65.1991 -65.1991 -34.0627 -34.0627 -29.6543 -29.6543 -29.5507 -29.5507 14.5442 14.5442 15.0377 15.0377 16.3736 16.3736 17.6084 17.6084 18.6776 18.6776 25.3676 25.3676 26.4525 26.4525 30.1040 30.1040 33.2498 33.2498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.4454 ( 798 PWs) bands (ev): -65.2031 -65.2031 -34.0523 -34.0523 -29.6540 -29.6540 -29.5211 -29.5211 14.7337 14.7337 15.2818 15.2818 16.2747 16.2747 17.0693 17.0693 18.5318 18.5318 23.8248 23.8248 25.9853 25.9853 32.5573 32.5573 34.7308 34.7308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 795 PWs) bands (ev): -65.2081 -65.2081 -34.0398 -34.0398 -29.6543 -29.6543 -29.4834 -29.4834 14.2817 14.2817 15.6216 15.6216 16.5072 16.5072 16.9618 16.9618 18.5852 18.5852 21.7903 21.7903 26.2720 26.2720 34.9430 34.9430 36.2017 36.2017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1485 ( 798 PWs) bands (ev): -65.2101 -65.2101 -34.0351 -34.0351 -29.6607 -29.6607 -29.4610 -29.4610 13.9397 13.9397 15.8150 15.8150 16.2564 16.2564 17.7954 17.7954 18.6453 18.6453 20.9280 20.9280 25.7377 25.7377 35.3008 35.3008 38.0108 38.0108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.3711 ( 795 PWs) bands (ev): -65.2081 -65.2081 -34.0398 -34.0398 -29.6543 -29.6543 -29.4834 -29.4834 14.2817 14.2817 15.6216 15.6216 16.5072 16.5072 16.9618 16.9618 18.5852 18.5852 21.7903 21.7903 26.2720 26.2720 34.9430 34.9430 36.2017 36.2017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4825 ( 796 PWs) bands (ev): -65.2047 -65.2047 -34.0481 -34.0481 -29.6474 -29.6474 -29.5162 -29.5162 14.5914 14.5914 15.2812 15.2812 16.1825 16.1825 17.2260 17.2260 18.6283 18.6283 22.4676 22.4676 27.4587 27.4587 33.5895 33.5895 33.9935 33.9935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.5938 ( 791 PWs) bands (ev): -65.2009 -65.2009 -34.0576 -34.0576 -29.6522 -29.6522 -29.5383 -29.5383 14.3410 14.3410 14.6509 14.6509 16.7987 16.7987 17.9576 17.9576 18.7343 18.7343 22.7541 22.7541 29.1507 29.1507 31.3877 31.3877 32.4231 32.4231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6907 0.6907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.7052 ( 788 PWs) bands (ev): -65.1981 -65.1981 -34.0654 -34.0654 -29.6683 -29.6683 -29.5419 -29.5419 13.9633 13.9633 14.2022 14.2022 17.8285 17.8285 18.4208 18.4208 18.9390 18.9390 22.7850 22.7850 29.5601 29.5601 30.9604 30.9604 31.3179 31.3179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909-0.5774-0.4082 ( 786 PWs) bands (ev): -65.1970 -65.1970 -34.0683 -34.0683 -29.6766 -29.6766 -29.5406 -29.5406 13.7958 13.7958 14.0666 14.0666 18.3859 18.3859 18.5528 18.5528 18.9993 18.9993 22.7539 22.7539 28.9674 28.9674 30.6090 30.6090 32.0765 32.0765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.2227 ( 801 PWs) bands (ev): -65.2186 -65.2186 -34.0100 -34.0100 -29.5906 -29.5906 -29.4715 -29.4715 14.3484 14.3484 15.3096 15.3096 16.1919 16.1919 16.9693 16.9693 18.4616 18.4616 18.9345 18.9345 31.3788 31.3788 36.1964 36.1964 36.6187 36.6187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.1113 ( 802 PWs) bands (ev): -65.2243 -65.2243 -33.9942 -33.9942 -29.5658 -29.5658 -29.4544 -29.4544 14.2891 14.2891 15.4433 15.4433 16.1034 16.1034 16.8754 16.8754 17.6014 17.6014 18.8415 18.8415 32.4526 32.4526 35.3484 35.3484 38.3056 38.3056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.0000 ( 809 PWs) bands (ev): -65.2264 -65.2264 -33.9883 -33.9883 -29.5557 -29.5557 -29.4490 -29.4490 14.2948 14.2948 15.4221 15.4221 16.2008 16.2008 16.9239 16.9239 17.0554 17.0554 18.8973 18.8973 33.4141 33.4141 34.2471 34.2471 39.5488 39.5488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.3340 ( 801 PWs) bands (ev): -65.2111 -65.2111 -34.0305 -34.0305 -29.6184 -29.6184 -29.4988 -29.4988 14.5800 14.5800 15.0717 15.0717 16.1519 16.1519 17.4456 17.4456 18.3100 18.3100 20.3511 20.3511 30.6365 30.6365 33.7212 33.7212 35.0903 35.0903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 791 PWs) bands (ev): -65.2041 -65.2041 -34.0491 -34.0491 -29.6392 -29.6392 -29.5288 -29.5288 14.8850 14.8850 14.9960 14.9960 15.9089 15.9089 17.7563 17.7563 18.3083 18.3083 22.2375 22.2375 30.3360 30.3360 30.5659 30.5659 33.5669 33.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 794 PWs) bands (ev): -65.2000 -65.2000 -34.0601 -34.0601 -29.6489 -29.6489 -29.5494 -29.5494 14.8902 14.8902 15.2090 15.2090 15.8121 15.8121 17.4921 17.4921 18.6503 18.6503 24.5175 24.5175 27.3589 27.3589 30.9141 30.9141 32.2468 32.2468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.2598 ( 800 PWs) bands (ev): -65.2100 -65.2100 -34.0342 -34.0342 -29.6373 -29.6373 -29.4874 -29.4874 14.3380 14.3380 15.5637 15.5637 16.3415 16.3415 16.8309 16.8309 18.7475 18.7475 20.8056 20.8056 28.0632 28.0632 35.0532 35.0532 36.4838 36.4838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4571 0.4571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.1485 ( 799 PWs) bands (ev): -65.2141 -65.2141 -34.0228 -34.0228 -29.6214 -29.6214 -29.4727 -29.4727 14.3669 14.3669 15.7940 15.7940 16.1891 16.1891 16.7512 16.7512 18.2284 18.2284 20.1098 20.1098 29.0902 29.0902 35.0006 35.0006 36.9640 36.9640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 799 PWs) bands (ev): -65.2159 -65.2159 -34.0175 -34.0175 -29.6075 -29.6075 -29.4738 -29.4738 14.6491 14.6491 15.6996 15.6996 16.0898 16.0898 16.7584 16.7584 17.5810 17.5810 20.1199 20.1199 30.4153 30.4153 33.5256 33.5256 38.1165 38.1165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 800 PWs) bands (ev): -65.2148 -65.2148 -34.0203 -34.0203 -29.6052 -29.6052 -29.4849 -29.4849 15.0098 15.0098 15.2447 15.2447 15.7704 15.7704 17.2874 17.2874 17.5459 17.5459 20.1978 20.1978 31.7436 31.7436 32.2951 32.2951 37.0836 37.0836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 801 PWs) bands (ev): -65.2111 -65.2111 -34.0305 -34.0305 -29.6184 -29.6184 -29.4988 -29.4988 14.5800 14.5800 15.0717 15.0717 16.1519 16.1519 17.4456 17.4456 18.3100 18.3100 20.3511 20.3511 30.6365 30.6365 33.7212 33.7212 35.0903 35.0903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 790 PWs) bands (ev): -65.2058 -65.2058 -34.0444 -34.0444 -29.6385 -29.6385 -29.5159 -29.5159 14.3061 14.3061 14.7880 14.7880 16.8133 16.8133 17.5374 17.5374 18.7929 18.7929 21.1312 21.1312 29.6036 29.6036 33.1407 33.1407 34.4547 34.4547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0292 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.8165 ( 791 PWs) bands (ev): -65.2009 -65.2009 -34.0576 -34.0576 -29.6522 -29.6522 -29.5383 -29.5383 14.3410 14.3410 14.6509 14.6509 16.7987 16.7987 17.9576 17.9576 18.7343 18.7343 22.7541 22.7541 29.1507 29.1507 31.3877 31.3877 32.4231 32.4231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6907 0.6907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.7052 ( 784 PWs) bands (ev): -65.1978 -65.1978 -34.0658 -34.0658 -29.6531 -29.6531 -29.5609 -29.5609 14.5078 14.5078 14.8323 14.8323 16.4191 16.4191 17.7974 17.7974 18.9133 18.9133 24.8317 24.8317 29.1877 29.1877 29.4100 29.4100 30.5216 30.5216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.5938 ( 787 PWs) bands (ev): -65.1974 -65.1974 -34.0667 -34.0667 -29.6483 -29.6483 -29.5688 -29.5688 14.6913 14.6913 15.2794 15.2794 15.8613 15.8613 17.5417 17.5417 18.9079 18.9079 26.7202 26.7202 27.0134 27.0134 29.1169 29.1169 30.9074 30.9074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 794 PWs) bands (ev): -65.2000 -65.2000 -34.0601 -34.0601 -29.6489 -29.6489 -29.5494 -29.5494 14.8902 14.8902 15.2090 15.2090 15.8121 15.8121 17.4921 17.4921 18.6503 18.6503 24.5175 24.5175 27.3589 27.3589 30.9141 30.9141 32.2468 32.2468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.3711 ( 796 PWs) bands (ev): -65.2047 -65.2047 -34.0481 -34.0481 -29.6474 -29.6474 -29.5162 -29.5162 14.5914 14.5914 15.2812 15.2812 16.1825 16.1825 17.2260 17.2260 18.6283 18.6283 22.4676 22.4676 27.4587 27.4587 33.5895 33.5895 33.9935 33.9935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.1113 ( 802 PWs) bands (ev): -65.2062 -65.2062 -34.0449 -34.0449 -29.6574 -29.6574 -29.4949 -29.4949 14.3616 14.3616 15.5331 15.5331 16.5857 16.5857 16.8489 16.8489 18.6577 18.6577 22.6272 22.6272 25.7677 25.7677 34.0972 34.0972 37.1518 37.1518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.2227 ( 795 PWs) bands (ev): -65.2081 -65.2081 -34.0398 -34.0398 -29.6543 -29.6543 -29.4834 -29.4834 14.2817 14.2817 15.6216 15.6216 16.5072 16.5072 16.9618 16.9618 18.5852 18.5852 21.7903 21.7903 26.2720 26.2720 34.9430 34.9430 36.2017 36.2017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 796 PWs) bands (ev): -65.2084 -65.2084 -34.0386 -34.0386 -29.6459 -29.6459 -29.4904 -29.4904 14.4904 14.4904 15.6190 15.6190 16.5601 16.5601 16.7374 16.7374 18.2077 18.2077 21.7118 21.7118 27.2682 27.2682 33.5458 33.5458 37.3956 37.3956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 796 PWs) bands (ev): -65.2069 -65.2069 -34.0420 -34.0420 -29.6378 -29.6378 -29.5099 -29.5099 14.9364 14.9364 15.4163 15.4163 15.8723 15.8723 17.1512 17.1512 18.1113 18.1113 21.9379 21.9379 28.6914 28.6914 31.9867 31.9867 35.8530 35.8530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 791 PWs) bands (ev): -65.2041 -65.2041 -34.0491 -34.0491 -29.6392 -29.6392 -29.5288 -29.5288 14.8850 14.8850 14.9960 14.9960 15.9089 15.9089 17.7563 17.7563 18.3083 18.3083 22.2375 22.2375 30.3360 30.3360 30.5659 30.5659 33.5669 33.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 791 PWs) bands (ev): -65.2009 -65.2009 -34.0576 -34.0576 -29.6522 -29.6522 -29.5383 -29.5383 14.3410 14.3410 14.6509 14.6509 16.7987 16.7987 17.9576 17.9576 18.7343 18.7343 22.7541 22.7541 29.1507 29.1507 31.3877 31.3877 32.4231 32.4231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6907 0.6907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.4454 ( 791 PWs) bands (ev): -65.1983 -65.1983 -34.0646 -34.0646 -29.6639 -29.6639 -29.5450 -29.5450 14.0936 14.0936 14.4742 14.4742 17.4287 17.4287 18.0661 18.0661 18.8228 18.8228 23.6656 23.6656 28.4251 28.4251 29.8572 29.8572 33.2572 33.2572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.3340 ( 787 PWs) bands (ev): -65.1972 -65.1972 -34.0677 -34.0677 -29.6633 -29.6633 -29.5545 -29.5545 14.1869 14.1869 14.5160 14.5160 17.1756 17.1756 18.0521 18.0521 18.9175 18.9175 24.6006 24.6006 28.4582 28.4582 29.2258 29.2258 31.8804 31.8804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.2227 ( 784 PWs) bands (ev): -65.1978 -65.1978 -34.0658 -34.0658 -29.6531 -29.6531 -29.5609 -29.5609 14.5078 14.5078 14.8323 14.8323 16.4191 16.4191 17.7974 17.7974 18.9133 18.9133 24.8317 24.8317 29.1877 29.1877 29.4100 29.4100 30.5216 30.5216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.1113 ( 794 PWs) bands (ev): -65.2000 -65.2000 -34.0601 -34.0601 -29.6489 -29.6489 -29.5494 -29.5494 14.8902 14.8902 15.2090 15.2090 15.8121 15.8121 17.4921 17.4921 18.6503 18.6503 24.5175 24.5175 27.3589 27.3589 30.9141 30.9141 32.2468 32.2468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.0000 ( 798 PWs) bands (ev): -65.2031 -65.2031 -34.0523 -34.0523 -29.6540 -29.6540 -29.5211 -29.5211 14.7337 14.7337 15.2818 15.2818 16.2747 16.2747 17.0693 17.0693 18.5318 18.5318 23.8248 23.8248 25.9853 25.9853 32.5573 32.5573 34.7308 34.7308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0742 ( 791 PWs) bands (ev): -65.2017 -65.2017 -34.0558 -34.0558 -29.6547 -29.6547 -29.5302 -29.5302 14.4315 14.4315 15.1116 15.1116 16.5417 16.5417 17.3571 17.3571 18.7145 18.7145 23.6728 23.6728 26.6616 26.6616 31.7403 31.7403 35.1227 35.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9054 0.9054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.1856 ( 796 PWs) bands (ev): -65.2047 -65.2047 -34.0481 -34.0481 -29.6474 -29.6474 -29.5162 -29.5162 14.5914 14.5914 15.2812 15.2812 16.1825 16.1825 17.2260 17.2260 18.6283 18.6283 22.4676 22.4676 27.4587 27.4587 33.5895 33.5895 33.9935 33.9935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.2969 ( 796 PWs) bands (ev): -65.2069 -65.2069 -34.0420 -34.0420 -29.6378 -29.6378 -29.5099 -29.5099 14.9364 14.9364 15.4163 15.4163 15.8723 15.8723 17.1512 17.1512 18.1113 18.1113 21.9379 21.9379 28.6914 28.6914 31.9867 31.9867 35.8530 35.8530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 792 PWs) bands (ev): -65.2077 -65.2077 -34.0397 -34.0397 -29.6334 -29.6334 -29.5084 -29.5084 15.0575 15.0575 15.5646 15.5646 15.8171 15.8171 17.0517 17.0517 17.7800 17.7800 21.8215 21.8215 30.0871 30.0871 30.3641 30.3641 37.8740 37.8740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 794 PWs) bands (ev): -65.1991 -65.1991 -34.0627 -34.0627 -29.6543 -29.6543 -29.5507 -29.5507 14.5442 14.5442 15.0377 15.0377 16.3736 16.3736 17.6084 17.6084 18.6776 18.6776 25.3676 25.3676 26.4525 26.4525 30.1040 30.1040 33.2498 33.2498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823-0.2598 ( 787 PWs) bands (ev): -65.1974 -65.1974 -34.0667 -34.0667 -29.6483 -29.6483 -29.5688 -29.5688 14.6913 14.6913 15.2794 15.2794 15.8613 15.8613 17.5417 17.5417 18.9079 18.9079 26.7202 26.7202 27.0134 27.0134 29.1169 29.1169 30.9074 30.9074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 796 PWs) bands (ev): -65.2025 -65.2025 -34.0539 -34.0539 -29.6511 -29.6511 -29.5293 -29.5293 14.7250 14.7250 15.4127 15.4127 16.1847 16.1847 17.2027 17.2027 18.2857 18.2857 23.7927 23.7927 27.0049 27.0049 30.7123 30.7123 36.6666 36.6666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1485 ( 798 PWs) bands (ev): -65.2031 -65.2031 -34.0523 -34.0523 -29.6540 -29.6540 -29.5211 -29.5211 14.7337 14.7337 15.2818 15.2818 16.2747 16.2747 17.0693 17.0693 18.5318 18.5318 23.8248 23.8248 25.9853 25.9853 32.5573 32.5573 34.7308 34.7308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4825 ( 794 PWs) bands (ev): -65.2013 -65.2013 -34.0568 -34.0568 -29.6479 -29.6479 -29.5412 -29.5412 14.9030 14.9030 15.3877 15.3877 15.8276 15.8276 17.3978 17.3978 18.3383 18.3383 23.9864 23.9864 28.1782 28.1782 29.5325 29.5325 34.5670 34.5670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5938 ( 794 PWs) bands (ev): -65.2000 -65.2000 -34.0601 -34.0601 -29.6489 -29.6489 -29.5494 -29.5494 14.8902 14.8902 15.2090 15.2090 15.8121 15.8121 17.4921 17.4921 18.6503 18.6503 24.5175 24.5175 27.3589 27.3589 30.9141 30.9141 32.2468 32.2468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774-0.5196 ( 794 PWs) bands (ev): -65.1991 -65.1991 -34.0627 -34.0627 -29.6543 -29.6543 -29.5507 -29.5507 14.5442 14.5442 15.0377 15.0377 16.3736 16.3736 17.6084 17.6084 18.6776 18.6776 25.3676 25.3676 26.4525 26.4525 30.1040 30.1040 33.2498 33.2498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774-0.4082 ( 798 PWs) bands (ev): -65.1987 -65.1987 -34.0637 -34.0637 -29.6574 -29.6574 -29.5501 -29.5501 14.3908 14.3908 14.9791 14.9791 16.6886 16.6886 17.7256 17.7256 18.5222 18.5222 25.9399 25.9399 26.1394 26.1394 29.1627 29.1627 34.6703 34.6703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.7452 ev ! total energy = -259.48249935 Ry Harris-Foulkes estimate = -259.48249935 Ry estimated scf accuracy < 6.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -82.44708111 Ry hartree contribution = 52.64737247 Ry xc contribution = -30.83103982 Ry ewald contribution = -198.85163033 Ry smearing contrib. (-TS) = -0.00012055 Ry convergence has been achieved in 7 iterations Writing output data file Pd.save init_run : 1.10s CPU 1.20s WALL ( 1 calls) electrons : 24.02s CPU 25.03s WALL ( 1 calls) Called by init_run: wfcinit : 0.76s CPU 0.81s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 20.38s CPU 21.24s WALL ( 8 calls) sum_band : 3.49s CPU 3.60s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.02s WALL ( 8 calls) newd : 0.12s CPU 0.13s WALL ( 8 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.03s WALL ( 2482 calls) cegterg : 20.02s CPU 20.59s WALL ( 1168 calls) Called by sum_band: sum_band:bec : 1.13s CPU 1.16s WALL ( 1168 calls) addusdens : 0.06s CPU 0.07s WALL ( 8 calls) Called by *egterg: h_psi : 10.39s CPU 11.01s WALL ( 4294 calls) s_psi : 0.25s CPU 0.31s WALL ( 4294 calls) g_psi : 0.02s CPU 0.01s WALL ( 2980 calls) cdiaghg : 8.52s CPU 8.47s WALL ( 4002 calls) cegterg:over : 0.46s CPU 0.50s WALL ( 2980 calls) cegterg:upda : 0.35s CPU 0.35s WALL ( 2980 calls) cegterg:last : 0.15s CPU 0.17s WALL ( 1168 calls) cdiaghg:chol : 0.42s CPU 0.45s WALL ( 4002 calls) cdiaghg:inve : 0.08s CPU 0.10s WALL ( 4002 calls) cdiaghg:para : 0.50s CPU 0.61s WALL ( 8004 calls) Called by h_psi: h_psi:vloc : 9.68s CPU 10.22s WALL ( 4294 calls) h_psi:vnl : 0.70s CPU 0.77s WALL ( 4294 calls) add_vuspsi : 0.42s CPU 0.43s WALL ( 4294 calls) General routines calbec : 0.30s CPU 0.44s WALL ( 5462 calls) fft : 0.04s CPU 0.04s WALL ( 242 calls) ffts : 0.00s CPU 0.00s WALL ( 64 calls) fftw : 10.87s CPU 11.37s WALL ( 368140 calls) interpolate : 0.02s CPU 0.01s WALL ( 64 calls) Parallel routines fft_scatter : 6.12s CPU 6.52s WALL ( 368446 calls) PWSCF : 27.92s CPU 31.63s WALL This run was terminated on: 21: 5:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=